Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023520/Gau-29644.inp" -scrdir="/home/scan-user-1/run/10023520/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29645. 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: ES64L-G09RevD.01 24-Apr-2013 30-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3142069.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity pop=fu ll gfprint integral=grid=ultrafine ---------------------------------------------------------------------- 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 2.36144 -0.00005 0.35891 C 0.6282 0.70064 -0.99611 C 0.62814 -0.70022 -0.99637 H 3.40326 -0.00008 0.01157 H 2.21893 -0.00012 1.44718 H 0.36776 1.41696 -1.75195 H 0.36797 -1.41623 -1.7526 O 1.69716 -1.16498 -0.19882 O 1.69731 1.16509 -0.19857 C -0.70312 -0.77116 1.43408 C -0.70301 0.76981 1.43482 C -1.094 1.35484 0.1017 C -2.02335 0.70368 -0.7022 C -2.02353 -0.70264 -0.70285 C -1.09433 -1.35481 0.10042 H 0.28833 -1.16124 1.74044 H -1.42164 1.14127 2.19506 H -0.93442 2.4287 0.00932 H -2.61791 1.24919 -1.42808 H -2.61825 -1.24733 -1.42921 H -0.9352 -2.42866 0.00708 H 0.28842 1.15944 1.74179 H -1.42163 -1.14328 2.1941 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H16 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H5 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1444 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.2719 calculate D2E/DX2 analytically ! ! R13 R(5,22) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5074 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(10,23) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5074 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3907 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4063 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0854 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3907 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0853 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 115.8982 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2055 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.205 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 108.7431 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.7394 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6734 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 131.8501 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2067 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.765 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 111.2126 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 87.8245 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.6215 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 131.8489 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2032 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.7697 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 111.2094 calculate D2E/DX2 analytically ! ! A17 A(7,3,15) 87.8241 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 102.6327 calculate D2E/DX2 analytically ! ! A19 A(1,5,16) 103.7895 calculate D2E/DX2 analytically ! ! A20 A(1,5,22) 103.8247 calculate D2E/DX2 analytically ! ! A21 A(16,5,22) 61.4367 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4031 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4021 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 112.8066 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 110.5898 calculate D2E/DX2 analytically ! ! A26 A(11,10,23) 109.5682 calculate D2E/DX2 analytically ! ! A27 A(15,10,16) 109.8986 calculate D2E/DX2 analytically ! ! A28 A(15,10,23) 107.9355 calculate D2E/DX2 analytically ! ! A29 A(16,10,23) 105.7651 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 112.8089 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 109.5661 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 110.5887 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 107.9308 calculate D2E/DX2 analytically ! ! A34 A(12,11,22) 109.904 calculate D2E/DX2 analytically ! ! A35 A(17,11,22) 105.765 calculate D2E/DX2 analytically ! ! A36 A(2,12,11) 97.24 calculate D2E/DX2 analytically ! ! A37 A(2,12,13) 95.6191 calculate D2E/DX2 analytically ! ! A38 A(2,12,18) 98.0264 calculate D2E/DX2 analytically ! ! A39 A(11,12,13) 120.1875 calculate D2E/DX2 analytically ! ! A40 A(11,12,18) 114.8026 calculate D2E/DX2 analytically ! ! A41 A(13,12,18) 120.6873 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 117.943 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 121.1541 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 120.1482 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 117.9438 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 120.1482 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 121.1536 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 97.2303 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 95.6312 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 98.0316 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1893 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 114.8014 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 120.6835 calculate D2E/DX2 analytically ! ! A54 A(5,16,10) 122.9888 calculate D2E/DX2 analytically ! ! A55 A(5,22,11) 123.0119 calculate D2E/DX2 analytically ! ! D1 D(4,1,5,16) -148.2451 calculate D2E/DX2 analytically ! ! D2 D(4,1,5,22) 148.2813 calculate D2E/DX2 analytically ! ! D3 D(8,1,5,16) -26.1378 calculate D2E/DX2 analytically ! ! D4 D(8,1,5,22) -89.6114 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,16) 89.6511 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,22) 26.1776 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) -119.4732 calculate D2E/DX2 analytically ! ! D8 D(5,1,8,3) 113.8617 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.2531 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) 119.4783 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,2) -113.8594 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2579 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) 0.0253 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 145.7392 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,15) -103.4788 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,7) -145.7059 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0081 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 110.7901 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) 103.5259 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -110.7602 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0218 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0642 calculate D2E/DX2 analytically ! ! D23 D(6,2,9,1) -155.3259 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 112.0845 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) 63.1712 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) -58.2831 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) 179.5922 calculate D2E/DX2 analytically ! ! D28 D(6,2,12,11) -163.2836 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,13) 75.262 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,18) -46.8627 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -52.0267 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -173.481 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 64.3943 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0514 calculate D2E/DX2 analytically ! ! D35 D(7,3,8,1) 155.3004 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -112.1067 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) -63.2126 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) 58.2442 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) -179.6312 calculate D2E/DX2 analytically ! ! D40 D(7,3,15,10) 163.2425 calculate D2E/DX2 analytically ! ! D41 D(7,3,15,14) -75.3007 calculate D2E/DX2 analytically ! ! D42 D(7,3,15,21) 46.8239 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 51.9884 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 173.4452 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -64.4302 calculate D2E/DX2 analytically ! ! D46 D(1,5,16,10) -69.3187 calculate D2E/DX2 analytically ! ! D47 D(22,5,16,10) 29.1073 calculate D2E/DX2 analytically ! ! D48 D(1,5,22,11) 69.241 calculate D2E/DX2 analytically ! ! D49 D(16,5,22,11) -29.1263 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0058 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 120.254 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,22) -123.5446 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,12) 123.5251 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,17) -116.2151 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,22) -0.0137 calculate D2E/DX2 analytically ! ! D56 D(23,10,11,12) -120.2715 calculate D2E/DX2 analytically ! ! D57 D(23,10,11,17) -0.0117 calculate D2E/DX2 analytically ! ! D58 D(23,10,11,22) 116.1897 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,3) 67.2358 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,14) -33.6142 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,21) 169.5793 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,3) -56.677 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) -157.527 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,21) 45.6665 calculate D2E/DX2 analytically ! ! D65 D(23,10,15,3) -171.5661 calculate D2E/DX2 analytically ! ! D66 D(23,10,15,14) 87.5839 calculate D2E/DX2 analytically ! ! D67 D(23,10,15,21) -69.2226 calculate D2E/DX2 analytically ! ! D68 D(11,10,16,5) -26.523 calculate D2E/DX2 analytically ! ! D69 D(15,10,16,5) 98.6708 calculate D2E/DX2 analytically ! ! D70 D(23,10,16,5) -145.0665 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,2) -67.2183 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,13) 33.6229 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,18) -169.5612 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,2) 171.588 calculate D2E/DX2 analytically ! ! D75 D(17,11,12,13) -87.5708 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,18) 69.2451 calculate D2E/DX2 analytically ! ! D77 D(22,11,12,2) 56.6987 calculate D2E/DX2 analytically ! ! D78 D(22,11,12,13) 157.5399 calculate D2E/DX2 analytically ! ! D79 D(22,11,12,18) -45.6442 calculate D2E/DX2 analytically ! ! D80 D(10,11,22,5) 26.5618 calculate D2E/DX2 analytically ! ! D81 D(12,11,22,5) -98.638 calculate D2E/DX2 analytically ! ! D82 D(17,11,22,5) 145.1021 calculate D2E/DX2 analytically ! ! D83 D(2,12,13,14) 66.4645 calculate D2E/DX2 analytically ! ! D84 D(2,12,13,19) -103.5972 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,14) -35.2911 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,19) 154.6473 calculate D2E/DX2 analytically ! ! D87 D(18,12,13,14) 169.2639 calculate D2E/DX2 analytically ! ! D88 D(18,12,13,19) -0.7977 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) -0.0013 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) -170.1677 calculate D2E/DX2 analytically ! ! D91 D(19,13,14,15) 170.1642 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,20) -0.0021 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,3) -66.4613 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,10) 35.2906 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,21) -169.2736 calculate D2E/DX2 analytically ! ! D96 D(20,14,15,3) 103.6012 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) -154.6469 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) 0.7889 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 2.361439 -0.000054 0.358905 2 6 0 0.628199 0.700640 -0.996110 3 6 0 0.628144 -0.700224 -0.996369 4 1 0 3.403260 -0.000083 0.011570 5 1 0 2.218934 -0.000118 1.447181 6 1 0 0.367758 1.416959 -1.751947 7 1 0 0.367974 -1.416230 -1.752604 8 8 0 1.697155 -1.164979 -0.198817 9 8 0 1.697312 1.165087 -0.198572 10 6 0 -0.703116 -0.771155 1.434082 11 6 0 -0.703010 0.769807 1.434819 12 6 0 -1.094003 1.354840 0.101698 13 6 0 -2.023353 0.703675 -0.702195 14 6 0 -2.023533 -0.702638 -0.702848 15 6 0 -1.094332 -1.354806 0.100417 16 1 0 0.288334 -1.161237 1.740444 17 1 0 -1.421641 1.141269 2.195064 18 1 0 -0.934420 2.428699 0.009317 19 1 0 -2.617906 1.249193 -1.428075 20 1 0 -2.618252 -1.247328 -1.429211 21 1 0 -0.935197 -2.428656 0.007082 22 1 0 0.288422 1.159437 1.741791 23 1 0 -1.421627 -1.143280 2.194102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308930 0.000000 3 C 2.308965 1.400864 0.000000 4 H 1.098195 3.034369 3.034371 0.000000 5 H 1.097567 2.998528 2.998616 1.861077 0.000000 6 H 3.230849 1.073421 2.262999 3.785799 3.958457 7 H 3.230778 2.262993 1.073426 3.785597 3.958541 8 O 1.452370 2.293224 1.412399 2.076545 2.082898 9 O 1.452377 1.412367 2.293248 2.076545 2.082857 10 C 3.337978 3.137581 2.772071 4.413662 3.022093 11 C 3.337832 2.772421 3.137457 4.413595 3.021704 12 C 3.720480 2.144561 2.897383 4.697799 3.823845 13 C 4.565914 2.667794 3.014616 5.518411 4.807509 14 C 4.566062 3.014444 2.667874 5.518520 4.807773 15 C 3.720823 2.897299 2.144374 4.698032 3.824485 16 H 2.748592 3.327284 2.796095 3.747005 2.271875 17 H 4.357269 3.818323 4.216392 5.417564 3.887915 18 H 4.108983 2.537489 3.639117 4.971363 4.232050 19 H 5.435788 3.320347 3.810963 6.315672 5.763931 20 H 5.436026 3.810722 3.320506 6.315859 5.764333 21 H 4.109708 3.639106 2.537405 4.971941 4.233229 22 H 2.748489 2.796792 3.327352 3.747048 2.271176 23 H 4.357350 4.216548 3.817979 5.417553 3.888238 6 7 8 9 10 6 H 0.000000 7 H 2.833189 0.000000 8 O 3.293313 2.060122 0.000000 9 O 2.060128 3.293228 2.330066 0.000000 10 C 4.010660 3.423204 2.929634 3.489505 0.000000 11 C 3.423569 4.010665 3.488976 2.930146 1.540962 12 C 2.361483 3.640692 3.772315 2.813824 2.539270 13 C 2.707058 3.363897 4.193738 3.782841 2.912358 14 C 3.363268 2.707491 3.783031 4.193731 2.512900 15 C 3.640280 2.361313 2.813890 3.772603 1.507435 16 H 4.341681 3.503248 2.396982 3.340177 1.108600 17 H 4.342447 5.032654 4.558106 3.931657 2.180077 18 H 2.412745 4.425390 4.459039 2.926764 3.510345 19 H 3.007861 4.015629 5.095003 4.487745 3.992514 20 H 4.014827 3.008431 4.488139 5.094930 3.477490 21 H 4.425001 2.412417 2.927209 4.459528 2.199432 22 H 3.504114 4.341795 3.339670 2.397918 2.192035 23 H 5.032696 4.342080 3.931073 4.558643 1.110120 11 12 13 14 15 11 C 0.000000 12 C 1.507432 0.000000 13 C 2.512868 1.390666 0.000000 14 C 2.912301 2.396776 1.406313 0.000000 15 C 2.539240 2.709646 2.396792 1.390673 0.000000 16 H 2.192054 3.305599 3.845553 3.394807 2.153816 17 H 1.110129 2.129587 2.991263 3.487142 3.274915 18 H 2.199438 1.089575 2.160494 3.390961 3.787979 19 H 3.477470 2.161862 1.085350 2.165382 3.382067 20 H 3.992450 3.382055 2.165380 1.085348 2.161862 21 H 3.510343 3.788009 3.390967 2.160466 1.089582 22 H 1.108594 2.153877 3.394862 3.845610 3.305682 23 H 2.180097 3.275072 3.487385 2.991450 2.129644 16 17 18 19 20 16 H 0.000000 17 H 2.903830 0.000000 18 H 4.168881 2.583089 0.000000 19 H 4.929089 3.817045 2.508277 0.000000 20 H 4.301438 4.502515 4.291600 2.496521 0.000000 21 H 2.471421 4.215241 4.857356 4.291592 2.508216 22 H 2.320674 1.769209 2.471403 4.301494 4.929151 23 H 1.769207 2.284549 4.215411 4.502797 3.817216 21 22 23 21 H 0.000000 22 H 4.169037 0.000000 23 H 2.582995 2.903680 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 2.361439 -0.000054 0.358905 2 6 0 0.628199 0.700640 -0.996110 3 6 0 0.628144 -0.700224 -0.996369 4 1 0 3.403260 -0.000083 0.011570 5 1 0 2.218934 -0.000118 1.447181 6 1 0 0.367758 1.416959 -1.751947 7 1 0 0.367974 -1.416230 -1.752604 8 8 0 1.697155 -1.164979 -0.198817 9 8 0 1.697312 1.165087 -0.198572 10 6 0 -0.703116 -0.771155 1.434082 11 6 0 -0.703010 0.769807 1.434819 12 6 0 -1.094003 1.354840 0.101698 13 6 0 -2.023353 0.703675 -0.702195 14 6 0 -2.023533 -0.702638 -0.702848 15 6 0 -1.094332 -1.354806 0.100417 16 1 0 0.288334 -1.161237 1.740444 17 1 0 -1.421641 1.141269 2.195064 18 1 0 -0.934420 2.428699 0.009317 19 1 0 -2.617906 1.249193 -1.428075 20 1 0 -2.618252 -1.247328 -1.429211 21 1 0 -0.935197 -2.428656 0.007082 22 1 0 0.288422 1.159437 1.741791 23 1 0 -1.421627 -1.143280 2.194102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000437 1.0978343 1.0232030 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.462473335196 -0.000102052211 0.678232249905 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 4.462473335196 -0.000102052211 0.678232249905 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 4.462473335196 -0.000102052211 0.678232249905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.462473335196 -0.000102052211 0.678232249905 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.187124421549 1.324017732798 -1.882375006047 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 1.187124421549 1.324017732798 -1.882375006047 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 1.187124421549 1.324017732798 -1.882375006047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.187124421549 1.324017732798 -1.882375006047 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.187020468788 -1.323231576620 -1.882864445115 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 1.187020468788 -1.323231576620 -1.882864445115 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 1.187020468788 -1.323231576620 -1.882864445115 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.187020468788 -1.323231576620 -1.882864445115 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.431229704685 -0.000156867525 0.021864223539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.431229704685 -0.000156867525 0.021864223539 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 4.193177912629 -0.000222992871 2.734775846897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 4.193177912629 -0.000222992871 2.734775846897 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.694962266888 2.677664469894 -3.310699937149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.694962266888 2.677664469894 -3.310699937149 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.695370411685 -2.676286822813 -3.311941487218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.695370411685 -2.676286822813 -3.311941487218 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.207158485917 -2.201491259111 -0.375709588380 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 O8 Shell 22 SP 3 bf 55 - 58 3.207158485917 -2.201491259111 -0.375709588380 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 O8 Shell 23 SP 1 bf 59 - 62 3.207158485917 -2.201491259111 -0.375709588380 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.207158485917 -2.201491259111 -0.375709588380 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.207455202566 2.201695352435 -0.375246605478 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 O9 Shell 26 SP 3 bf 70 - 73 3.207455202566 2.201695352435 -0.375246605478 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 O9 Shell 27 SP 1 bf 74 - 77 3.207455202566 2.201695352435 -0.375246605478 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.207455202566 2.201695352435 -0.375246605478 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.328696343780 -1.457271724014 2.710022324283 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 C10 Shell 30 SP 3 bf 85 - 88 -1.328696343780 -1.457271724014 2.710022324283 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 C10 Shell 31 SP 1 bf 89 - 92 -1.328696343780 -1.457271724014 2.710022324283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.328696343780 -1.457271724014 2.710022324283 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.328496013204 1.454724437168 2.711415052443 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 C11 Shell 34 SP 3 bf 100 - 103 -1.328496013204 1.454724437168 2.711415052443 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 C11 Shell 35 SP 1 bf 104 - 107 -1.328496013204 1.454724437168 2.711415052443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.328496013204 1.454724437168 2.711415052443 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.067365695636 2.560276590844 0.192181460444 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 38 SP 3 bf 115 - 118 -2.067365695636 2.560276590844 0.192181460444 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 39 SP 1 bf 119 - 122 -2.067365695636 2.560276590844 0.192181460444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.067365695636 2.560276590844 0.192181460444 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.823582685518 1.329753085348 -1.326956149700 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 C13 Shell 42 SP 3 bf 130 - 133 -3.823582685518 1.329753085348 -1.326956149700 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 C13 Shell 43 SP 1 bf 134 - 137 -3.823582685518 1.329753085348 -1.326956149700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.823582685518 1.329753085348 -1.326956149700 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.823922854115 -1.327793341767 -1.328190140865 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 C14 Shell 46 SP 3 bf 145 - 148 -3.823922854115 -1.327793341767 -1.328190140865 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 C14 Shell 47 SP 1 bf 149 - 152 -3.823922854115 -1.327793341767 -1.328190140865 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.823922854115 -1.327793341767 -1.328190140865 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.067987450009 -2.560212266221 0.189760721268 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 50 SP 3 bf 160 - 163 -2.067987450009 -2.560212266221 0.189760721268 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 51 SP 1 bf 164 - 167 -2.067987450009 -2.560212266221 0.189760721268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.067987450009 -2.560212266221 0.189760721268 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.544872625706 -2.194419885997 3.288962601806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.544872625706 -2.194419885997 3.288962601806 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -2.686511789079 2.156685895086 4.148069896338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -2.686511789079 2.156685895086 4.148069896338 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.765797516508 4.589576004148 0.017606670562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.765797516508 4.589576004148 0.017606670562 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -4.947125020063 2.360632713472 -2.698670555039 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -4.947125020063 2.360632713472 -2.698670555039 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -4.947778897069 -2.357108261521 -2.700817283926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -4.947778897069 -2.357108261521 -2.700817283926 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.767265895515 -4.589494676045 0.013383132655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.767265895515 -4.589494676045 0.013383132655 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.545038951133 2.191018417710 3.291508062907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.545038951133 2.191018417710 3.291508062907 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.686485361981 -2.160486052072 4.146251979798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.686485361981 -2.160486052072 4.146251979798 0.1612777588D+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 660.4950221969 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= 8.06D-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) = -500.481853052 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 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= 1.56D-01 2.26D-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= 3.26D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 382 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 -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44294 -0.43499 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12100 0.12598 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16446 0.16839 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22874 0.23538 0.24294 0.25298 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49324 0.51333 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63679 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68828 0.70862 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85085 0.85166 0.85700 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89601 0.91398 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01485 1.02675 Alpha virt. eigenvalues -- 1.03800 1.09770 1.09869 1.12962 1.18745 Alpha virt. eigenvalues -- 1.18866 1.22329 1.23678 1.28180 1.29237 Alpha virt. eigenvalues -- 1.37843 1.37959 1.42830 1.44444 1.45106 Alpha virt. eigenvalues -- 1.48260 1.50279 1.51875 1.53108 1.62207 Alpha virt. eigenvalues -- 1.64709 1.66560 1.71384 1.73664 1.77201 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86281 1.89942 Alpha virt. eigenvalues -- 1.91560 1.93142 1.96923 1.98780 1.99395 Alpha virt. eigenvalues -- 2.00531 2.02756 2.03243 2.05750 2.10422 Alpha virt. eigenvalues -- 2.12861 2.15875 2.16383 2.21801 2.24010 Alpha virt. eigenvalues -- 2.25826 2.27018 2.30439 2.31426 2.32074 Alpha virt. eigenvalues -- 2.38545 2.40985 2.41151 2.44510 2.45768 Alpha virt. eigenvalues -- 2.48412 2.52547 2.54761 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69856 2.70414 2.73702 Alpha virt. eigenvalues -- 2.75655 2.83401 2.84922 2.85994 2.94540 Alpha virt. eigenvalues -- 3.11854 3.14241 4.01457 4.14541 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27631 4.37382 4.41239 4.46798 Alpha virt. eigenvalues -- 4.51207 4.67794 4.94099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24071 1 1 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 2 2S 0.00006 0.00026 0.04855 -0.00060 0.00000 3 2PX -0.00004 -0.00017 -0.00077 -0.00006 0.00000 4 2PY 0.00038 -0.00009 0.00000 0.00000 0.00013 5 2PZ -0.00004 -0.00017 -0.00052 -0.00005 0.00000 6 3S -0.00064 -0.00270 -0.01409 0.00255 0.00001 7 3PX 0.00012 0.00049 0.00090 -0.00117 -0.00001 8 3PY -0.00102 0.00024 0.00000 0.00000 0.00010 9 3PZ 0.00011 0.00045 0.00027 -0.00089 -0.00001 10 4XX 0.00003 0.00013 -0.00870 0.00008 0.00000 11 4YY 0.00010 0.00042 -0.00878 -0.00001 0.00000 12 4ZZ 0.00003 0.00011 -0.00871 -0.00004 0.00000 13 4XY -0.00017 0.00004 0.00000 0.00000 0.00000 14 4XZ 0.00003 0.00011 -0.00003 0.00022 0.00000 15 4YZ -0.00017 0.00004 0.00000 0.00000 0.00002 16 2 C 1S 0.00001 0.00000 -0.00014 0.70617 -0.69835 17 2S 0.00018 0.00020 -0.00042 0.03491 -0.03572 18 2PX 0.00024 0.00010 0.00001 0.00033 -0.00027 19 2PY 0.00012 0.00009 0.00013 0.00018 0.00017 20 2PZ 0.00017 0.00008 0.00001 0.00059 -0.00071 21 3S -0.00192 -0.00100 0.00098 -0.00808 0.02197 22 3PX -0.00103 -0.00019 0.00065 0.00011 0.00052 23 3PY -0.00060 -0.00038 -0.00051 -0.00063 -0.00573 24 3PZ -0.00090 -0.00013 0.00076 -0.00115 0.00433 25 4XX 0.00014 0.00005 0.00006 -0.00639 0.00603 26 4YY 0.00013 -0.00003 -0.00004 -0.00641 0.00568 27 4ZZ 0.00007 0.00001 -0.00005 -0.00634 0.00592 28 4XY 0.00007 0.00006 -0.00004 0.00008 0.00006 29 4XZ 0.00009 0.00003 0.00016 0.00016 -0.00012 30 4YZ 0.00005 0.00006 0.00000 -0.00011 0.00002 31 3 C 1S -0.00001 0.00000 -0.00014 0.69797 0.70655 32 2S -0.00007 0.00026 -0.00042 0.03449 0.03613 33 2PX -0.00017 0.00019 0.00001 0.00033 0.00027 34 2PY 0.00006 -0.00013 -0.00013 -0.00018 0.00017 35 2PZ -0.00011 0.00015 0.00001 0.00058 0.00072 36 3S 0.00126 -0.00175 0.00097 -0.00782 -0.02206 37 3PX 0.00084 -0.00064 0.00065 0.00011 -0.00052 38 3PY -0.00037 0.00061 0.00051 0.00069 -0.00572 39 3PZ 0.00074 -0.00052 0.00075 -0.00110 -0.00435 40 4XX -0.00010 0.00010 0.00006 -0.00632 -0.00610 41 4YY -0.00013 0.00003 -0.00004 -0.00635 -0.00575 42 4ZZ -0.00006 0.00004 -0.00005 -0.00627 -0.00599 43 4XY 0.00003 -0.00009 0.00004 -0.00008 0.00005 44 4XZ -0.00006 0.00007 0.00016 0.00016 0.00012 45 4YZ 0.00002 -0.00008 0.00000 0.00011 0.00002 46 4 H 1S 0.00004 0.00017 -0.00018 -0.00010 0.00000 47 2S 0.00003 0.00011 0.00246 0.00002 0.00000 48 5 H 1S 0.00003 0.00011 -0.00008 -0.00011 0.00000 49 2S 0.00005 0.00022 0.00274 0.00000 0.00000 50 6 H 1S 0.00007 0.00011 0.00006 -0.00022 0.00016 51 2S 0.00002 0.00011 0.00033 0.00146 -0.00016 52 7 H 1S -0.00002 0.00013 0.00006 -0.00022 -0.00016 53 2S 0.00004 0.00011 0.00033 0.00145 0.00018 54 8 O 1S -0.52031 0.84543 -0.00008 -0.00005 -0.00016 55 2S -0.01342 0.02193 -0.00007 -0.00002 -0.00050 56 2PX 0.00011 -0.00017 -0.00008 0.00008 0.00004 57 2PY -0.00046 0.00073 0.00000 0.00003 -0.00003 58 2PZ 0.00009 -0.00011 -0.00006 0.00006 0.00002 59 3S -0.00699 0.01103 0.00167 0.00067 0.00466 60 3PX 0.00029 -0.00028 0.00058 -0.00049 -0.00093 61 3PY -0.00012 0.00036 -0.00011 -0.00053 0.00056 62 3PZ 0.00008 -0.00011 0.00044 -0.00018 -0.00018 63 4XX 0.00433 -0.00698 -0.00017 -0.00020 -0.00038 64 4YY 0.00432 -0.00708 -0.00050 -0.00006 -0.00044 65 4ZZ 0.00433 -0.00698 -0.00007 -0.00015 -0.00042 66 4XY 0.00002 -0.00001 -0.00018 0.00006 0.00013 67 4XZ 0.00000 -0.00005 -0.00018 -0.00029 -0.00034 68 4YZ 0.00001 -0.00001 -0.00016 0.00007 0.00012 69 9 O 1S 0.84542 0.52032 -0.00008 -0.00005 0.00016 70 2S 0.02186 0.01354 -0.00007 -0.00003 0.00050 71 2PX -0.00017 -0.00010 -0.00008 0.00008 -0.00004 72 2PY -0.00074 -0.00044 0.00000 -0.00003 -0.00003 73 2PZ -0.00013 -0.00006 -0.00006 0.00006 -0.00002 74 3S 0.01121 0.00670 0.00166 0.00073 -0.00465 75 3PX -0.00039 -0.00012 0.00058 -0.00051 0.00092 76 3PY -0.00027 -0.00026 0.00011 0.00052 0.00057 77 3PZ -0.00013 -0.00006 0.00044 -0.00018 0.00017 78 4XX -0.00701 -0.00428 -0.00017 -0.00020 0.00037 79 4YY -0.00705 -0.00437 -0.00050 -0.00007 0.00044 80 4ZZ -0.00701 -0.00428 -0.00007 -0.00015 0.00042 81 4XY 0.00002 0.00000 0.00018 -0.00006 0.00013 82 4XZ -0.00003 -0.00004 -0.00018 -0.00029 0.00034 83 4YZ 0.00001 0.00000 0.00016 -0.00007 0.00012 84 10 C 1S -0.00002 0.00000 -0.00004 -0.00011 -0.00015 85 2S -0.00008 -0.00003 -0.00010 -0.00016 -0.00035 86 2PX -0.00005 0.00002 -0.00009 -0.00013 -0.00014 87 2PY -0.00001 0.00000 -0.00007 -0.00005 0.00002 88 2PZ 0.00004 -0.00005 0.00002 0.00021 0.00029 89 3S 0.00072 0.00019 0.00077 -0.00016 0.00023 90 3PX 0.00008 0.00010 0.00010 0.00061 0.00159 91 3PY 0.00033 -0.00021 0.00001 0.00020 0.00098 92 3PZ -0.00055 0.00025 -0.00057 -0.00026 -0.00039 93 4XX -0.00004 0.00002 -0.00006 -0.00007 -0.00012 94 4YY -0.00002 0.00000 -0.00005 -0.00011 -0.00012 95 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 96 4XY 0.00001 0.00000 -0.00003 -0.00001 0.00006 97 4XZ 0.00003 -0.00002 0.00003 -0.00001 0.00000 98 4YZ -0.00001 0.00000 0.00002 0.00004 -0.00004 99 11 C 1S 0.00002 -0.00001 -0.00004 -0.00011 0.00015 100 2S 0.00006 -0.00006 -0.00010 -0.00016 0.00035 101 2PX 0.00005 0.00000 -0.00009 -0.00013 0.00014 102 2PY -0.00001 0.00000 0.00007 0.00005 0.00002 103 2PZ -0.00005 -0.00002 0.00002 0.00021 -0.00029 104 3S -0.00056 0.00050 0.00078 -0.00016 -0.00023 105 3PX -0.00003 0.00012 0.00010 0.00063 -0.00159 106 3PY 0.00039 0.00003 -0.00001 -0.00021 0.00098 107 3PZ 0.00060 -0.00002 -0.00057 -0.00027 0.00039 108 4XX 0.00005 0.00000 -0.00006 -0.00007 0.00011 109 4YY 0.00002 0.00000 -0.00005 -0.00011 0.00012 110 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 0.00017 111 4XY 0.00000 -0.00001 0.00003 0.00001 0.00006 112 4XZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 113 4YZ -0.00001 0.00001 -0.00002 -0.00004 -0.00004 114 12 C 1S -0.00002 -0.00001 0.00006 -0.00006 0.00021 115 2S -0.00015 -0.00005 0.00018 -0.00047 0.00108 116 2PX 0.00004 0.00004 0.00003 -0.00004 -0.00002 117 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 118 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 119 3S 0.00138 0.00026 -0.00118 0.00191 -0.00513 120 3PX -0.00016 -0.00021 -0.00025 0.00103 -0.00110 121 3PY -0.00064 -0.00011 0.00082 -0.00046 0.00183 122 3PZ -0.00018 -0.00030 -0.00040 -0.00010 0.00005 123 4XX 0.00004 0.00002 0.00005 -0.00003 0.00008 124 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00029 125 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 126 4XY 0.00002 0.00002 0.00003 -0.00008 0.00014 127 4XZ 0.00002 0.00000 -0.00004 -0.00010 0.00015 128 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 129 13 C 1S 0.00002 0.00001 -0.00002 -0.00010 0.00004 130 2S 0.00012 0.00004 -0.00008 -0.00018 0.00011 131 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 132 2PY 0.00000 -0.00002 0.00005 0.00002 0.00001 133 2PZ -0.00002 -0.00002 0.00001 0.00001 0.00003 134 3S -0.00139 -0.00033 0.00029 0.00045 0.00134 135 3PX -0.00059 -0.00009 0.00030 0.00004 0.00070 136 3PY 0.00016 -0.00018 -0.00026 0.00012 -0.00044 137 3PZ -0.00038 -0.00001 0.00022 -0.00008 0.00075 138 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 139 4YY 0.00001 0.00001 -0.00003 -0.00007 0.00007 140 4ZZ 0.00003 0.00002 -0.00003 -0.00011 0.00005 141 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 142 4XZ -0.00003 -0.00002 0.00002 -0.00002 0.00001 143 4YZ -0.00001 0.00000 0.00000 0.00007 -0.00007 144 14 C 1S -0.00002 0.00002 -0.00002 -0.00010 -0.00004 145 2S -0.00009 0.00009 -0.00008 -0.00017 -0.00011 146 2PX 0.00000 -0.00001 -0.00001 -0.00006 -0.00004 147 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 148 2PZ 0.00001 -0.00003 0.00001 0.00001 -0.00003 149 3S 0.00110 -0.00092 0.00029 0.00048 -0.00133 150 3PX 0.00049 -0.00034 0.00030 0.00005 -0.00070 151 3PY 0.00023 0.00009 0.00026 -0.00011 -0.00044 152 3PZ 0.00033 -0.00018 0.00022 -0.00007 -0.00075 153 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 154 4YY -0.00001 0.00001 -0.00003 -0.00007 -0.00007 155 4ZZ -0.00002 0.00003 -0.00003 -0.00011 -0.00005 156 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 157 4XZ 0.00002 -0.00003 0.00002 -0.00002 -0.00001 158 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00007 159 15 C 1S 0.00001 -0.00001 0.00006 -0.00006 -0.00021 160 2S 0.00011 -0.00011 0.00018 -0.00046 -0.00109 161 2PX -0.00002 0.00005 0.00003 -0.00004 0.00002 162 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 163 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 164 3S -0.00112 0.00085 -0.00117 0.00184 0.00515 165 3PX 0.00005 -0.00025 -0.00025 0.00102 0.00111 166 3PY -0.00052 0.00038 -0.00082 0.00043 0.00184 167 3PZ 0.00002 -0.00035 -0.00040 -0.00009 -0.00005 168 4XX -0.00003 0.00003 0.00005 -0.00003 -0.00008 169 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 170 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 171 4XY 0.00001 -0.00002 -0.00003 0.00008 0.00014 172 4XZ -0.00002 0.00001 -0.00004 -0.00010 -0.00015 173 4YZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00007 174 16 H 1S -0.00010 0.00006 -0.00008 -0.00003 -0.00016 175 2S 0.00024 -0.00041 0.00006 -0.00040 -0.00043 176 17 H 1S -0.00004 -0.00002 0.00002 0.00005 -0.00012 177 2S -0.00019 -0.00001 0.00018 0.00052 -0.00087 178 18 H 1S 0.00002 0.00001 -0.00001 -0.00009 0.00010 179 2S 0.00013 0.00002 -0.00027 -0.00006 -0.00003 180 19 H 1S 0.00001 0.00003 0.00003 0.00002 0.00003 181 2S -0.00012 0.00003 0.00014 -0.00020 0.00037 182 20 H 1S 0.00001 0.00003 0.00003 0.00002 -0.00003 183 2S 0.00012 -0.00003 0.00014 -0.00020 -0.00037 184 21 H 1S -0.00001 0.00002 -0.00001 -0.00008 -0.00010 185 2S -0.00010 0.00008 -0.00027 -0.00006 0.00002 186 22 H 1S 0.00011 0.00001 -0.00008 -0.00003 0.00016 187 2S -0.00040 -0.00026 0.00006 -0.00040 0.00042 188 23 H 1S 0.00003 -0.00004 0.00002 0.00004 0.00012 189 2S 0.00017 -0.00009 0.00017 0.00051 0.00088 6 7 8 9 10 O O O O O Eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16679 1 1 C 1S 0.00000 0.00002 -0.00001 0.00000 -0.00001 2 2S 0.00001 0.00020 -0.00010 0.00000 -0.00007 3 2PX -0.00001 -0.00013 0.00007 0.00000 -0.00001 4 2PY -0.00014 0.00001 0.00000 0.00001 0.00000 5 2PZ 0.00000 0.00006 -0.00011 0.00000 0.00005 6 3S -0.00006 -0.00089 0.00120 0.00003 0.00029 7 3PX 0.00005 0.00077 -0.00059 -0.00002 0.00004 8 3PY 0.00035 -0.00002 -0.00001 0.00028 0.00000 9 3PZ -0.00003 -0.00040 0.00045 0.00001 -0.00013 10 4XX 0.00001 0.00008 -0.00010 0.00000 -0.00002 11 4YY 0.00000 0.00005 0.00001 0.00000 0.00000 12 4ZZ 0.00001 0.00008 -0.00004 0.00000 -0.00004 13 4XY 0.00004 0.00000 0.00000 -0.00005 0.00000 14 4XZ 0.00000 -0.00003 0.00002 0.00000 0.00000 15 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00027 -0.00019 0.00002 0.00002 0.00000 17 2S 0.00154 -0.00077 -0.00013 0.00037 -0.00015 18 2PX -0.00007 0.00002 0.00002 -0.00001 0.00017 19 2PY 0.00010 0.00008 0.00014 0.00001 0.00000 20 2PZ 0.00006 -0.00001 -0.00016 0.00022 0.00000 21 3S -0.01128 0.00376 0.00019 -0.00317 0.00018 22 3PX 0.00059 -0.00052 0.00032 -0.00093 -0.00098 23 3PY 0.00247 0.00048 -0.00057 0.00200 -0.00012 24 3PZ -0.00456 0.00128 0.00076 -0.00201 -0.00035 25 4XX -0.00001 -0.00001 -0.00014 0.00013 -0.00010 26 4YY 0.00022 -0.00017 -0.00009 0.00006 -0.00008 27 4ZZ 0.00019 -0.00015 -0.00008 0.00012 -0.00017 28 4XY -0.00002 -0.00006 0.00002 -0.00004 -0.00006 29 4XZ 0.00005 -0.00009 0.00004 -0.00007 -0.00008 30 4YZ 0.00002 0.00007 0.00004 0.00004 -0.00006 31 3 C 1S -0.00030 -0.00015 0.00002 -0.00002 0.00000 32 2S -0.00163 -0.00055 -0.00011 -0.00038 -0.00015 33 2PX 0.00007 0.00001 0.00002 0.00001 0.00016 34 2PY 0.00008 -0.00009 -0.00014 0.00001 0.00000 35 2PZ -0.00006 -0.00001 -0.00015 -0.00022 0.00000 36 3S 0.01169 0.00215 0.00001 0.00318 0.00019 37 3PX -0.00065 -0.00043 0.00027 0.00095 -0.00095 38 3PY 0.00237 -0.00082 0.00045 0.00203 0.00012 39 3PZ 0.00470 0.00063 0.00065 0.00205 -0.00032 40 4XX 0.00001 -0.00001 -0.00013 -0.00014 -0.00010 41 4YY -0.00024 -0.00014 -0.00009 -0.00007 -0.00008 42 4ZZ -0.00021 -0.00012 -0.00007 -0.00012 -0.00017 43 4XY -0.00001 0.00006 -0.00002 -0.00004 0.00006 44 4XZ -0.00006 -0.00008 0.00004 0.00007 -0.00008 45 4YZ 0.00001 -0.00007 -0.00005 0.00004 0.00006 46 4 H 1S 0.00000 -0.00005 0.00000 0.00000 -0.00003 47 2S -0.00002 -0.00032 0.00024 0.00001 -0.00009 48 5 H 1S 0.00001 0.00013 -0.00006 0.00000 0.00002 49 2S 0.00003 0.00039 -0.00089 -0.00003 -0.00002 50 6 H 1S 0.00018 -0.00015 0.00008 -0.00013 -0.00014 51 2S -0.00081 -0.00019 0.00061 -0.00111 -0.00007 52 7 H 1S -0.00020 -0.00012 0.00007 0.00013 -0.00013 53 2S 0.00077 -0.00030 0.00054 0.00115 -0.00007 54 8 O 1S 0.00012 0.00003 0.00005 -0.00001 -0.00004 55 2S 0.00059 0.00012 0.00023 0.00000 -0.00017 56 2PX -0.00004 -0.00001 0.00001 0.00006 0.00000 57 2PY 0.00002 0.00001 0.00001 -0.00005 -0.00001 58 2PZ 0.00001 -0.00004 0.00002 -0.00002 0.00003 59 3S -0.00391 -0.00071 -0.00126 -0.00070 0.00092 60 3PX 0.00157 0.00035 0.00011 0.00029 -0.00024 61 3PY -0.00061 0.00002 -0.00039 -0.00007 0.00015 62 3PZ 0.00043 0.00034 -0.00017 0.00022 -0.00030 63 4XX 0.00013 0.00004 0.00015 -0.00008 -0.00008 64 4YY 0.00032 0.00006 0.00006 -0.00005 -0.00010 65 4ZZ 0.00037 0.00011 0.00014 -0.00005 -0.00008 66 4XY 0.00009 0.00001 0.00002 0.00002 -0.00004 67 4XZ -0.00004 -0.00003 -0.00001 0.00001 0.00005 68 4YZ 0.00000 -0.00001 -0.00001 0.00005 -0.00004 69 9 O 1S -0.00011 0.00004 0.00005 0.00001 -0.00004 70 2S -0.00056 0.00020 0.00023 0.00001 -0.00018 71 2PX 0.00004 -0.00001 0.00001 -0.00005 0.00000 72 2PY 0.00002 -0.00001 -0.00001 -0.00005 0.00001 73 2PZ -0.00001 -0.00004 0.00001 0.00002 0.00003 74 3S 0.00377 -0.00125 -0.00130 0.00063 0.00094 75 3PX -0.00150 0.00056 0.00013 -0.00028 -0.00025 76 3PY -0.00060 0.00006 0.00040 -0.00005 -0.00015 77 3PZ -0.00038 0.00040 -0.00016 -0.00023 -0.00030 78 4XX -0.00012 0.00006 0.00015 0.00009 -0.00008 79 4YY -0.00031 0.00010 0.00006 0.00005 -0.00010 80 4ZZ -0.00035 0.00016 0.00014 0.00006 -0.00008 81 4XY 0.00009 -0.00003 -0.00003 0.00002 0.00004 82 4XZ 0.00004 -0.00004 -0.00001 -0.00001 0.00005 83 4YZ 0.00000 0.00001 0.00001 0.00005 0.00004 84 10 C 1S 0.01203 0.01059 0.68088 0.72279 0.00027 85 2S 0.00015 0.00034 0.03421 0.03708 -0.00017 86 2PX 0.00007 0.00002 0.00002 0.00002 0.00012 87 2PY 0.00008 -0.00001 -0.00002 0.00006 -0.00005 88 2PZ -0.00028 0.00006 -0.00015 -0.00020 0.00004 89 3S 0.00944 0.00242 -0.01006 -0.02035 0.00043 90 3PX -0.00221 -0.00019 -0.00006 -0.00002 -0.00041 91 3PY 0.00068 -0.00045 0.00126 -0.00279 0.00000 92 3PZ -0.00370 -0.00116 0.00084 0.00203 -0.00025 93 4XX -0.00018 -0.00022 -0.00610 -0.00621 -0.00008 94 4YY -0.00022 -0.00022 -0.00645 -0.00614 -0.00005 95 4ZZ -0.00018 -0.00029 -0.00618 -0.00630 0.00000 96 4XY -0.00006 -0.00004 0.00001 0.00000 0.00000 97 4XZ -0.00005 -0.00005 -0.00002 -0.00004 0.00004 98 4YZ -0.00017 -0.00016 -0.00005 0.00005 0.00001 99 11 C 1S -0.01046 0.01219 0.72254 -0.68114 0.00027 100 2S -0.00010 0.00036 0.03635 -0.03498 -0.00017 101 2PX -0.00007 0.00003 0.00002 -0.00002 0.00012 102 2PY 0.00008 0.00000 0.00001 0.00006 0.00005 103 2PZ 0.00028 0.00002 -0.00016 0.00020 0.00004 104 3S -0.00901 0.00371 -0.01125 0.01972 0.00043 105 3PX 0.00216 -0.00050 -0.00006 0.00001 -0.00041 106 3PY 0.00074 0.00036 -0.00109 -0.00286 0.00000 107 3PZ 0.00350 -0.00167 0.00095 -0.00198 -0.00025 108 4XX 0.00015 -0.00024 -0.00646 0.00583 -0.00008 109 4YY 0.00018 -0.00025 -0.00680 0.00575 -0.00005 110 4ZZ 0.00014 -0.00031 -0.00654 0.00592 0.00000 111 4XY -0.00005 0.00005 -0.00001 0.00000 0.00000 112 4XZ 0.00004 -0.00006 -0.00002 0.00004 0.00004 113 4YZ -0.00015 0.00018 0.00005 0.00006 -0.00001 114 12 C 1S -0.65170 0.74933 -0.01193 0.01111 -0.00962 115 2S -0.03453 0.03785 -0.00074 0.00060 -0.00063 116 2PX -0.00030 0.00016 -0.00003 -0.00002 0.00020 117 2PY 0.00061 -0.00020 0.00005 0.00000 0.00008 118 2PZ -0.00002 -0.00005 -0.00012 -0.00009 0.00009 119 3S 0.02461 -0.01518 0.00300 -0.00391 0.00225 120 3PX -0.00021 -0.00045 0.00069 -0.00052 -0.00103 121 3PY -0.00807 0.00196 -0.00038 0.00099 -0.00056 122 3PZ 0.00006 0.00010 0.00177 -0.00179 -0.00075 123 4XX 0.00544 -0.00678 -0.00004 -0.00003 -0.00004 124 4YY 0.00531 -0.00655 0.00005 0.00001 0.00009 125 4ZZ 0.00545 -0.00670 -0.00017 0.00014 -0.00002 126 4XY -0.00007 0.00012 0.00004 -0.00007 -0.00003 127 4XZ -0.00004 0.00018 -0.00004 0.00002 -0.00008 128 4YZ 0.00001 0.00001 0.00005 -0.00003 -0.00003 129 13 C 1S -0.00843 0.00994 -0.00051 0.00040 0.70679 130 2S 0.00007 0.00008 -0.00022 0.00021 0.03518 131 2PX -0.00005 -0.00010 -0.00005 0.00008 0.00029 132 2PY 0.00013 -0.00007 0.00007 0.00004 0.00016 133 2PZ 0.00009 -0.00016 -0.00010 0.00006 0.00002 134 3S -0.01216 0.00422 0.00063 -0.00046 -0.00786 135 3PX -0.00481 0.00162 0.00037 -0.00052 -0.00104 136 3PY 0.00136 0.00032 0.00005 -0.00009 -0.00061 137 3PZ -0.00486 0.00149 0.00033 -0.00031 -0.00047 138 4XX 0.00017 -0.00020 -0.00008 0.00005 -0.00672 139 4YY 0.00023 -0.00018 -0.00002 0.00004 -0.00678 140 4ZZ 0.00019 -0.00024 -0.00003 0.00003 -0.00666 141 4XY 0.00009 -0.00014 0.00007 -0.00003 -0.00001 142 4XZ 0.00002 -0.00002 0.00005 -0.00004 0.00012 143 4YZ 0.00010 -0.00011 0.00000 0.00005 -0.00002 144 14 C 1S 0.00973 0.00867 -0.00049 -0.00043 0.69688 145 2S -0.00006 0.00009 -0.00021 -0.00023 0.03468 146 2PX 0.00003 -0.00011 -0.00005 -0.00008 0.00028 147 2PY 0.00014 0.00005 -0.00007 0.00003 -0.00017 148 2PZ -0.00011 -0.00015 -0.00010 -0.00007 0.00002 149 3S 0.01263 0.00248 0.00060 0.00050 -0.00760 150 3PX 0.00499 0.00093 0.00034 0.00054 -0.00099 151 3PY 0.00130 -0.00051 -0.00005 -0.00009 0.00066 152 3PZ 0.00502 0.00079 0.00031 0.00033 -0.00044 153 4XX -0.00019 -0.00017 -0.00008 -0.00005 -0.00663 154 4YY -0.00026 -0.00015 -0.00002 -0.00004 -0.00669 155 4ZZ -0.00022 -0.00021 -0.00003 -0.00003 -0.00657 156 4XY 0.00010 0.00013 -0.00007 -0.00003 0.00001 157 4XZ -0.00002 -0.00002 0.00005 0.00004 0.00012 158 4YZ 0.00011 0.00010 0.00000 0.00005 0.00002 159 15 C 1S 0.74967 0.65130 -0.01123 -0.01177 -0.00948 160 2S 0.03946 0.03267 -0.00070 -0.00064 -0.00062 161 2PX 0.00032 0.00011 -0.00003 0.00002 0.00020 162 2PY 0.00063 0.00012 -0.00005 0.00000 -0.00008 163 2PZ 0.00001 -0.00005 -0.00012 0.00008 0.00009 164 3S -0.02649 -0.01161 0.00276 0.00408 0.00218 165 3PX 0.00015 -0.00047 0.00066 0.00056 -0.00101 166 3PY -0.00826 -0.00081 0.00032 0.00101 0.00053 167 3PZ -0.00006 0.00011 0.00166 0.00189 -0.00075 168 4XX -0.00633 -0.00595 -0.00004 0.00003 -0.00004 169 4YY -0.00617 -0.00574 0.00005 -0.00001 0.00009 170 4ZZ -0.00633 -0.00587 -0.00016 -0.00015 -0.00002 171 4XY -0.00009 -0.00011 -0.00003 -0.00007 0.00003 172 4XZ 0.00006 0.00017 -0.00004 -0.00002 -0.00008 173 4YZ 0.00001 -0.00001 -0.00005 -0.00003 0.00003 174 16 H 1S -0.00020 -0.00010 -0.00009 0.00033 0.00000 175 2S 0.00062 0.00005 0.00210 0.00213 0.00033 176 17 H 1S 0.00040 -0.00014 -0.00008 -0.00021 -0.00005 177 2S 0.00015 0.00012 0.00178 -0.00167 -0.00016 178 18 H 1S 0.00015 -0.00009 -0.00012 0.00006 -0.00003 179 2S 0.00013 0.00168 -0.00005 0.00007 0.00013 180 19 H 1S -0.00010 -0.00008 0.00001 -0.00001 -0.00033 181 2S -0.00137 0.00045 0.00024 -0.00022 0.00132 182 20 H 1S 0.00009 -0.00009 0.00001 0.00001 -0.00032 183 2S 0.00142 0.00026 0.00022 0.00023 0.00132 184 21 H 1S -0.00016 -0.00007 -0.00011 -0.00006 -0.00003 185 2S 0.00010 0.00168 -0.00005 -0.00007 0.00013 186 22 H 1S 0.00019 -0.00012 -0.00007 -0.00033 0.00001 187 2S -0.00061 0.00013 0.00222 -0.00200 0.00034 188 23 H 1S -0.00042 -0.00009 -0.00009 0.00020 -0.00005 189 2S -0.00013 0.00014 0.00168 0.00177 -0.00016 11 12 13 14 15 O O O O O Eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 1 1 C 1S 0.00000 -0.08050 0.00000 0.02323 0.11250 2 2S 0.00000 0.15611 0.00001 -0.04844 -0.23459 3 2PX 0.00000 -0.06240 -0.00001 0.00427 -0.00530 4 2PY 0.00003 0.00001 -0.11948 0.00000 0.00000 5 2PZ 0.00000 -0.05123 -0.00002 0.00825 -0.00692 6 3S 0.00000 0.03112 0.00000 -0.02839 -0.17371 7 3PX 0.00000 0.00955 0.00000 -0.00529 -0.00682 8 3PY -0.00008 0.00000 -0.00752 0.00000 0.00000 9 3PZ 0.00000 0.01047 0.00000 -0.00040 -0.00799 10 4XX 0.00000 0.00017 0.00000 0.00117 0.00444 11 4YY 0.00000 0.00686 0.00000 -0.00156 -0.00231 12 4ZZ 0.00000 -0.00290 0.00000 0.00066 0.00313 13 4XY 0.00001 0.00000 0.01777 0.00000 0.00000 14 4XZ 0.00000 0.00824 0.00000 -0.00028 0.00417 15 4YZ -0.00001 0.00000 0.01491 0.00000 0.00000 16 2 C 1S 0.00000 -0.05638 0.04369 -0.03257 -0.11998 17 2S 0.00002 0.10539 -0.08737 0.06492 0.24085 18 2PX -0.00010 0.05780 -0.05828 -0.02172 0.01748 19 2PY 0.00004 -0.00890 -0.04386 -0.01703 -0.06510 20 2PZ -0.00004 0.04226 -0.04280 0.00300 -0.01073 21 3S 0.00079 0.03627 0.01262 0.04238 0.17437 22 3PX 0.00205 -0.00345 0.01781 -0.00483 -0.00342 23 3PY -0.00038 -0.00019 -0.01934 -0.00200 -0.00946 24 3PZ 0.00156 -0.00403 0.02696 -0.00040 -0.00459 25 4XX 0.00007 0.00367 -0.00623 -0.00185 -0.00940 26 4YY 0.00007 -0.00089 0.00787 0.00172 0.00679 27 4ZZ 0.00009 -0.00108 -0.00159 -0.00138 -0.00773 28 4XY -0.00003 0.00214 -0.00593 -0.00016 0.00009 29 4XZ 0.00007 0.01064 -0.01091 -0.00114 0.00434 30 4YZ 0.00006 0.00089 -0.00346 -0.00118 -0.00228 31 3 C 1S 0.00000 -0.05638 -0.04369 -0.03257 -0.11998 32 2S -0.00003 0.10538 0.08737 0.06492 0.24085 33 2PX 0.00010 0.05779 0.05827 -0.02173 0.01749 34 2PY 0.00004 0.00889 -0.04387 0.01703 0.06510 35 2PZ 0.00004 0.04227 0.04280 0.00301 -0.01070 36 3S -0.00079 0.03628 -0.01261 0.04238 0.17438 37 3PX -0.00206 -0.00344 -0.01781 -0.00482 -0.00342 38 3PY -0.00038 0.00020 -0.01933 0.00201 0.00946 39 3PZ -0.00157 -0.00402 -0.02696 -0.00040 -0.00459 40 4XX -0.00007 0.00366 0.00623 -0.00185 -0.00941 41 4YY -0.00008 -0.00088 -0.00787 0.00172 0.00678 42 4ZZ -0.00009 -0.00108 0.00159 -0.00137 -0.00772 43 4XY -0.00003 -0.00214 -0.00594 0.00016 -0.00009 44 4XZ -0.00008 0.01064 0.01091 -0.00114 0.00434 45 4YZ 0.00006 -0.00089 -0.00347 0.00118 0.00229 46 4 H 1S 0.00000 0.02579 0.00000 -0.01291 -0.07329 47 2S 0.00000 0.00165 0.00000 -0.00023 -0.01637 48 5 H 1S 0.00000 0.02612 0.00000 -0.01072 -0.07572 49 2S 0.00000 -0.00121 0.00000 0.00166 -0.01750 50 6 H 1S 0.00029 0.01383 -0.01630 0.01894 0.06703 51 2S 0.00044 -0.00292 0.00852 0.00229 0.01229 52 7 H 1S -0.00029 0.01383 0.01630 0.01893 0.06703 53 2S -0.00044 -0.00291 -0.00852 0.00229 0.01229 54 8 O 1S -0.00007 -0.13159 -0.15242 0.01287 0.01406 55 2S -0.00031 0.28407 0.33375 -0.02907 -0.03273 56 2PX 0.00001 -0.01982 -0.02765 -0.02474 -0.11595 57 2PY 0.00000 0.08318 0.05809 -0.01106 -0.03206 58 2PZ 0.00003 -0.01133 -0.01736 -0.01197 -0.09706 59 3S 0.00199 0.29420 0.36338 -0.03431 -0.03845 60 3PX -0.00050 -0.00846 -0.02300 -0.01116 -0.05258 61 3PY 0.00025 0.05299 0.03746 -0.00640 -0.01446 62 3PZ -0.00044 -0.00419 -0.01274 -0.00534 -0.04513 63 4XX -0.00013 -0.00151 0.00004 0.00164 0.00327 64 4YY -0.00019 0.00678 -0.00067 -0.00146 -0.00536 65 4ZZ -0.00016 -0.00501 -0.00427 0.00067 0.00154 66 4XY -0.00004 0.00030 -0.00145 -0.00251 -0.01100 67 4XZ 0.00004 0.00753 0.00810 0.00020 0.00381 68 4YZ -0.00004 0.00115 -0.00026 -0.00148 -0.00925 69 9 O 1S 0.00006 -0.13160 0.15241 0.01286 0.01406 70 2S 0.00031 0.28409 -0.33373 -0.02905 -0.03273 71 2PX -0.00001 -0.01984 0.02767 -0.02473 -0.11595 72 2PY 0.00000 -0.08318 0.05808 0.01106 0.03210 73 2PZ -0.00003 -0.01135 0.01737 -0.01197 -0.09705 74 3S -0.00198 0.29422 -0.36335 -0.03430 -0.03845 75 3PX 0.00050 -0.00847 0.02300 -0.01116 -0.05257 76 3PY 0.00025 -0.05300 0.03745 0.00640 0.01448 77 3PZ 0.00044 -0.00420 0.01274 -0.00534 -0.04512 78 4XX 0.00013 -0.00151 -0.00004 0.00164 0.00327 79 4YY 0.00019 0.00678 0.00067 -0.00146 -0.00537 80 4ZZ 0.00016 -0.00501 0.00427 0.00067 0.00155 81 4XY -0.00004 -0.00030 -0.00145 0.00251 0.01100 82 4XZ -0.00004 0.00753 -0.00810 0.00020 0.00382 83 4YZ -0.00004 -0.00115 -0.00026 0.00148 0.00925 84 10 C 1S 0.00019 -0.00262 -0.00166 -0.08042 0.04374 85 2S -0.00016 0.00430 0.00399 0.15081 -0.08325 86 2PX 0.00008 0.00180 0.00198 -0.01351 0.00536 87 2PY 0.00003 0.00008 -0.00141 0.02007 -0.01406 88 2PZ 0.00010 -0.00186 -0.00111 -0.03657 -0.00101 89 3S -0.00025 0.00024 -0.01383 0.11039 -0.06577 90 3PX -0.00032 0.00146 0.00125 -0.00188 0.00030 91 3PY 0.00007 0.00127 -0.00157 0.00200 -0.00515 92 3PZ 0.00000 -0.00044 0.00518 -0.00120 0.00014 93 4XX -0.00006 0.00026 0.00055 -0.00240 0.00063 94 4YY -0.00005 -0.00003 -0.00028 0.00156 -0.00107 95 4ZZ -0.00002 -0.00007 -0.00005 0.00117 0.00159 96 4XY -0.00005 0.00007 -0.00005 0.00020 0.00007 97 4XZ 0.00001 -0.00046 -0.00060 0.00197 -0.00056 98 4YZ -0.00002 0.00010 0.00019 0.00017 0.00037 99 11 C 1S -0.00019 -0.00262 0.00165 -0.08043 0.04377 100 2S 0.00015 0.00429 -0.00398 0.15082 -0.08330 101 2PX -0.00008 0.00180 -0.00197 -0.01352 0.00536 102 2PY 0.00004 -0.00008 -0.00141 -0.02003 0.01404 103 2PZ -0.00010 -0.00186 0.00111 -0.03659 -0.00098 104 3S 0.00026 0.00027 0.01383 0.11040 -0.06580 105 3PX 0.00032 0.00147 -0.00124 -0.00188 0.00030 106 3PY 0.00007 -0.00128 -0.00157 -0.00199 0.00515 107 3PZ 0.00000 -0.00046 -0.00518 -0.00121 0.00015 108 4XX 0.00006 0.00026 -0.00055 -0.00240 0.00063 109 4YY 0.00005 -0.00003 0.00028 0.00156 -0.00107 110 4ZZ 0.00002 -0.00007 0.00005 0.00117 0.00159 111 4XY -0.00005 -0.00007 -0.00005 -0.00020 -0.00007 112 4XZ -0.00001 -0.00046 0.00060 0.00197 -0.00056 113 4YZ -0.00002 -0.00010 0.00019 -0.00017 -0.00037 114 12 C 1S 0.00931 -0.00350 0.00426 -0.09169 0.01459 115 2S 0.00057 0.00424 -0.00164 0.16957 -0.02960 116 2PX -0.00008 0.00314 -0.00322 -0.02091 0.01385 117 2PY -0.00010 -0.00118 -0.00050 -0.04684 0.00907 118 2PZ 0.00001 -0.00056 0.00104 0.00237 -0.02526 119 3S -0.00472 0.01163 -0.03319 0.13676 -0.01355 120 3PX 0.00109 0.00011 -0.00449 -0.00040 0.00067 121 3PY 0.00194 -0.00451 0.01660 -0.01694 -0.00260 122 3PZ 0.00047 -0.00173 -0.00137 -0.00206 -0.01021 123 4XX 0.00011 0.00051 -0.00054 -0.00526 0.00218 124 4YY 0.00007 -0.00036 0.00088 0.00068 -0.00030 125 4ZZ 0.00004 -0.00025 0.00075 -0.00070 -0.00123 126 4XY 0.00005 -0.00014 0.00021 0.00331 -0.00109 127 4XZ 0.00015 -0.00009 0.00002 0.00540 -0.00269 128 4YZ 0.00007 0.00015 -0.00006 -0.00055 0.00223 129 13 C 1S -0.69718 -0.00094 0.00031 -0.09187 0.01258 130 2S -0.03550 0.00376 -0.00364 0.17475 -0.02311 131 2PX -0.00031 0.00151 -0.00100 0.04116 0.00123 132 2PY 0.00021 -0.00057 -0.00087 -0.02798 0.00391 133 2PZ -0.00010 0.00031 -0.00015 0.03302 -0.01098 134 3S 0.01813 -0.00650 0.02763 0.10355 -0.02382 135 3PX 0.00293 -0.00401 0.01210 0.00026 -0.00240 136 3PY -0.00390 -0.00009 -0.00997 -0.00207 -0.00033 137 3PZ 0.00212 -0.00168 0.00751 -0.00224 -0.00389 138 4XX 0.00637 0.00008 0.00000 -0.00362 0.00147 139 4YY 0.00607 0.00030 -0.00002 0.00259 -0.00034 140 4ZZ 0.00630 0.00036 -0.00036 -0.00367 0.00009 141 4XY -0.00012 -0.00007 -0.00025 0.00006 -0.00030 142 4XZ -0.00014 -0.00004 0.00016 0.00696 -0.00166 143 4YZ -0.00002 -0.00002 -0.00006 -0.00032 0.00009 144 14 C 1S 0.70709 -0.00094 -0.00031 -0.09187 0.01256 145 2S 0.03599 0.00376 0.00364 0.17474 -0.02308 146 2PX 0.00032 0.00151 0.00100 0.04116 0.00125 147 2PY 0.00021 0.00057 -0.00087 0.02794 -0.00391 148 2PZ 0.00010 0.00031 0.00015 0.03304 -0.01097 149 3S -0.01824 -0.00650 -0.02762 0.10353 -0.02382 150 3PX -0.00295 -0.00401 -0.01210 0.00025 -0.00241 151 3PY -0.00389 0.00009 -0.00996 0.00207 0.00032 152 3PZ -0.00213 -0.00167 -0.00752 -0.00224 -0.00390 153 4XX -0.00647 0.00008 0.00000 -0.00361 0.00147 154 4YY -0.00617 0.00030 0.00002 0.00259 -0.00034 155 4ZZ -0.00639 0.00036 0.00036 -0.00367 0.00009 156 4XY -0.00012 0.00007 -0.00025 -0.00007 0.00029 157 4XZ 0.00014 -0.00004 -0.00016 0.00696 -0.00166 158 4YZ -0.00002 0.00002 -0.00007 0.00033 -0.00009 159 15 C 1S -0.00944 -0.00350 -0.00426 -0.09169 0.01455 160 2S -0.00058 0.00424 0.00165 0.16956 -0.02953 161 2PX 0.00008 0.00314 0.00322 -0.02089 0.01385 162 2PY -0.00010 0.00118 -0.00050 0.04684 -0.00905 163 2PZ -0.00001 -0.00056 -0.00104 0.00242 -0.02527 164 3S 0.00475 0.01164 0.03319 0.13678 -0.01348 165 3PX -0.00110 0.00012 0.00450 -0.00039 0.00067 166 3PY 0.00195 0.00451 0.01660 0.01695 0.00261 167 3PZ -0.00047 -0.00171 0.00140 -0.00205 -0.01021 168 4XX -0.00011 0.00051 0.00054 -0.00526 0.00218 169 4YY -0.00007 -0.00036 -0.00088 0.00068 -0.00030 170 4ZZ -0.00004 -0.00025 -0.00075 -0.00070 -0.00124 171 4XY 0.00005 0.00014 0.00021 -0.00331 0.00109 172 4XZ -0.00015 -0.00009 -0.00002 0.00540 -0.00269 173 4YZ 0.00007 -0.00015 -0.00006 0.00055 -0.00223 174 16 H 1S 0.00001 0.00300 0.00378 0.03507 -0.02462 175 2S 0.00032 0.00219 0.00232 0.00090 -0.00815 176 17 H 1S 0.00005 0.00063 -0.00069 0.03681 -0.02609 177 2S 0.00008 0.00090 -0.00012 0.00252 -0.00631 178 18 H 1S -0.00003 0.00106 -0.00181 0.03709 -0.00422 179 2S -0.00028 0.00227 -0.00533 0.00647 0.00056 180 19 H 1S 0.00029 0.00033 -0.00007 0.03485 -0.00497 181 2S -0.00049 -0.00067 0.00394 0.00122 -0.00115 182 20 H 1S -0.00029 0.00033 0.00007 0.03485 -0.00496 183 2S 0.00051 -0.00067 -0.00394 0.00121 -0.00115 184 21 H 1S 0.00003 0.00106 0.00181 0.03709 -0.00420 185 2S 0.00028 0.00227 0.00533 0.00647 0.00057 186 22 H 1S -0.00001 0.00299 -0.00377 0.03507 -0.02464 187 2S -0.00032 0.00219 -0.00232 0.00090 -0.00816 188 23 H 1S -0.00005 0.00063 0.00069 0.03681 -0.02608 189 2S -0.00008 0.00089 0.00012 0.00252 -0.00631 16 17 18 19 20 O O O O O Eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 1 1 C 1S -0.02685 -0.00004 -0.12593 -0.00002 0.00001 2 2S 0.05683 0.00008 0.26598 0.00005 -0.00002 3 2PX 0.00667 0.00001 0.06997 0.00000 -0.00002 4 2PY -0.00003 0.02598 0.00001 -0.17215 -0.11286 5 2PZ -0.00510 0.00000 0.06007 0.00000 -0.00002 6 3S 0.04467 0.00006 0.25264 0.00004 -0.00002 7 3PX 0.00815 0.00001 0.02264 0.00000 -0.00001 8 3PY 0.00000 0.00373 0.00000 -0.04738 -0.03006 9 3PZ 0.00227 0.00000 0.02333 0.00000 -0.00001 10 4XX -0.00134 0.00000 0.00086 0.00000 0.00000 11 4YY 0.00051 0.00000 -0.01400 -0.00001 0.00000 12 4ZZ -0.00064 0.00000 0.00324 0.00000 0.00000 13 4XY 0.00000 -0.00215 0.00000 0.01231 0.00732 14 4XZ -0.00066 0.00000 -0.00706 0.00000 0.00000 15 4YZ 0.00000 -0.00243 0.00000 0.00975 0.00690 16 2 C 1S 0.01745 0.01776 -0.07097 -0.08781 -0.04650 17 2S -0.03510 -0.03193 0.14491 0.18007 0.09461 18 2PX -0.01046 0.01872 -0.08178 0.01560 0.01865 19 2PY 0.00945 -0.02196 -0.15168 0.12183 0.06467 20 2PZ -0.00823 -0.00129 -0.07429 -0.02497 -0.00337 21 3S -0.02786 -0.04797 0.13021 0.17902 0.10393 22 3PX -0.00188 0.00588 -0.02270 -0.00683 0.00828 23 3PY 0.00061 0.00306 -0.02757 0.02449 0.01022 24 3PZ -0.00291 -0.00724 -0.01787 -0.01057 0.00468 25 4XX 0.00251 0.00038 -0.01324 -0.00266 -0.00280 26 4YY -0.00095 0.00133 0.00729 -0.00484 -0.00264 27 4ZZ -0.00002 0.00034 -0.00580 -0.00086 0.00058 28 4XY -0.00031 0.00169 -0.00771 0.00231 0.00250 29 4XZ -0.00044 0.00095 -0.00631 0.00620 0.00366 30 4YZ 0.00013 0.00053 -0.00705 -0.00513 -0.00148 31 3 C 1S 0.01749 -0.01770 -0.07099 0.08779 0.04650 32 2S -0.03516 0.03181 0.14495 -0.18002 -0.09460 33 2PX -0.01042 -0.01875 -0.08175 -0.01564 -0.01862 34 2PY -0.00940 -0.02200 0.15168 0.12185 0.06469 35 2PZ -0.00824 0.00126 -0.07424 0.02499 0.00338 36 3S -0.02796 0.04788 0.13025 -0.17898 -0.10393 37 3PX -0.00187 -0.00589 -0.02270 0.00682 -0.00827 38 3PY -0.00062 0.00305 0.02757 0.02449 0.01024 39 3PZ -0.00292 0.00723 -0.01787 0.01057 -0.00468 40 4XX 0.00251 -0.00037 -0.01324 0.00266 0.00280 41 4YY -0.00094 -0.00134 0.00729 0.00485 0.00264 42 4ZZ -0.00002 -0.00034 -0.00580 0.00085 -0.00058 43 4XY 0.00031 0.00169 0.00771 0.00232 0.00250 44 4XZ -0.00044 -0.00095 -0.00631 -0.00620 -0.00365 45 4YZ -0.00013 0.00053 0.00706 -0.00512 -0.00147 46 4 H 1S 0.02052 0.00003 0.11781 0.00002 -0.00001 47 2S 0.00291 0.00000 0.03883 0.00001 0.00000 48 5 H 1S 0.01388 0.00002 0.11964 0.00002 -0.00001 49 2S -0.00390 0.00000 0.03919 0.00001 0.00000 50 6 H 1S -0.00551 -0.02085 0.04664 0.11446 0.05442 51 2S 0.00014 -0.00905 0.01220 0.04887 0.02452 52 7 H 1S -0.00555 0.02083 0.04667 -0.11444 -0.05443 53 2S 0.00012 0.00905 0.01221 -0.04886 -0.02452 54 8 O 1S -0.00318 0.01146 0.07181 -0.02430 -0.01582 55 2S 0.00739 -0.02528 -0.16627 0.05510 0.03644 56 2PX 0.03194 -0.02184 0.07460 0.15280 0.10566 57 2PY 0.00944 -0.00932 0.08558 0.04346 0.02977 58 2PZ 0.01572 -0.00790 0.05873 0.13469 0.07515 59 3S 0.01064 -0.03704 -0.22640 0.07946 0.05564 60 3PX 0.01497 -0.00780 0.03110 0.07049 0.05028 61 3PY 0.00578 -0.00593 0.04600 0.01970 0.01494 62 3PZ 0.00550 -0.00239 0.02356 0.06594 0.03250 63 4XX -0.00089 0.00152 0.00042 -0.00497 -0.00281 64 4YY 0.00169 -0.00017 0.01012 0.00238 0.00211 65 4ZZ -0.00041 0.00097 0.00092 -0.00336 -0.00165 66 4XY 0.00277 -0.00073 0.00227 0.00616 0.00415 67 4XZ 0.00003 0.00001 0.00083 -0.00480 -0.00175 68 4YZ 0.00153 -0.00038 0.00212 0.00555 0.00308 69 9 O 1S -0.00316 -0.01147 0.07181 0.02432 0.01582 70 2S 0.00733 0.02530 -0.16625 -0.05516 -0.03643 71 2PX 0.03190 0.02193 0.07463 -0.15279 -0.10567 72 2PY -0.00943 -0.00935 -0.08561 0.04349 0.02978 73 2PZ 0.01570 0.00796 0.05874 -0.13464 -0.07516 74 3S 0.01056 0.03707 -0.22638 -0.07953 -0.05563 75 3PX 0.01495 0.00784 0.03111 -0.07049 -0.05029 76 3PY -0.00577 -0.00594 -0.04601 0.01971 0.01494 77 3PZ 0.00550 0.00241 0.02356 -0.06591 -0.03251 78 4XX -0.00089 -0.00152 0.00042 0.00498 0.00281 79 4YY 0.00169 0.00017 0.01012 -0.00238 -0.00211 80 4ZZ -0.00041 -0.00097 0.00092 0.00336 0.00165 81 4XY -0.00276 -0.00074 -0.00227 0.00616 0.00415 82 4XZ 0.00003 -0.00001 0.00083 0.00480 0.00176 83 4YZ -0.00153 -0.00038 -0.00212 0.00555 0.00308 84 10 C 1S 0.10662 -0.06469 0.00534 -0.06163 0.07784 85 2S -0.20489 0.12554 -0.00940 0.12348 -0.15824 86 2PX -0.00994 -0.01512 0.00846 -0.00235 -0.01353 87 2PY -0.03912 -0.06372 0.00063 -0.06301 0.08064 88 2PZ -0.01561 -0.04387 -0.00529 0.00711 -0.01416 89 3S -0.18059 0.10359 -0.01190 0.11980 -0.15194 90 3PX -0.00628 -0.00645 0.00449 0.00356 -0.00947 91 3PY -0.00558 -0.01883 0.00049 -0.01726 0.03456 92 3PZ -0.00586 -0.00282 0.00123 0.00608 -0.01482 93 4XX 0.00098 0.00056 0.00007 0.00276 -0.00387 94 4YY -0.00361 -0.00734 0.00001 -0.00691 0.00871 95 4ZZ 0.00475 0.00540 0.00043 0.00010 0.00033 96 4XY 0.00044 0.00129 0.00026 0.00012 0.00128 97 4XZ 0.00197 0.00239 -0.00015 -0.00045 0.00237 98 4YZ 0.00136 0.00374 -0.00025 -0.00131 0.00183 99 11 C 1S 0.10652 0.06485 0.00531 0.06161 -0.07786 100 2S -0.20470 -0.12583 -0.00934 -0.12344 0.15828 101 2PX -0.00995 0.01509 0.00847 0.00235 0.01354 102 2PY 0.03923 -0.06371 -0.00060 -0.06304 0.08058 103 2PZ -0.01565 0.04379 -0.00528 -0.00714 0.01429 104 3S -0.18044 -0.10386 -0.01185 -0.11976 0.15199 105 3PX -0.00629 0.00644 0.00449 -0.00356 0.00948 106 3PY 0.00562 -0.01883 -0.00049 -0.01726 0.03453 107 3PZ -0.00586 0.00280 0.00123 -0.00608 0.01487 108 4XX 0.00098 -0.00056 0.00008 -0.00276 0.00388 109 4YY -0.00362 0.00732 0.00001 0.00692 -0.00871 110 4ZZ 0.00476 -0.00539 0.00043 -0.00011 -0.00033 111 4XY -0.00045 0.00129 -0.00026 0.00012 0.00128 112 4XZ 0.00197 -0.00239 -0.00016 0.00045 -0.00237 113 4YZ -0.00137 0.00375 0.00025 -0.00130 0.00183 114 12 C 1S -0.01008 0.12478 0.00024 0.00397 0.02247 115 2S 0.01911 -0.24118 -0.00208 -0.00997 -0.04719 116 2PX -0.06178 0.02291 0.01766 -0.01349 0.09995 117 2PY -0.01224 0.00562 -0.00235 0.00340 0.00823 118 2PZ -0.08877 -0.00491 -0.00813 -0.08423 0.12188 119 3S 0.01760 -0.21195 0.00886 0.00254 -0.04077 120 3PX -0.00958 0.00305 0.00013 -0.00270 0.02521 121 3PY -0.00543 0.00212 -0.00645 -0.00279 -0.00164 122 3PZ -0.01479 0.00452 -0.00423 -0.03098 0.02914 123 4XX 0.00198 0.00649 -0.00089 0.00321 -0.00179 124 4YY 0.00044 0.00091 0.00012 -0.00002 -0.00050 125 4ZZ -0.00512 0.00124 0.00018 -0.00348 0.00580 126 4XY 0.00527 -0.00370 -0.00189 0.00116 -0.00390 127 4XZ 0.00205 -0.00603 -0.00147 -0.00206 -0.00365 128 4YZ 0.00733 0.00117 0.00081 0.00307 -0.00469 129 13 C 1S -0.10847 0.06331 0.01847 -0.02295 0.07958 130 2S 0.20962 -0.12544 -0.03693 0.04655 -0.16141 131 2PX 0.00775 -0.04512 0.01551 0.00981 -0.01731 132 2PY -0.05105 -0.07651 0.01042 0.02972 -0.10295 133 2PZ -0.00758 -0.03713 -0.00036 -0.00908 -0.00305 134 3S 0.15821 -0.07098 -0.03574 0.02990 -0.12910 135 3PX -0.00097 0.00714 0.00400 -0.00458 0.00747 136 3PY -0.00442 -0.01916 0.00066 0.00732 -0.03876 137 3PZ -0.00728 0.00941 -0.00311 -0.00900 0.01425 138 4XX -0.00626 -0.00054 0.00246 0.00023 0.00097 139 4YY 0.00474 0.00630 -0.00129 -0.00220 0.00721 140 4ZZ -0.00666 -0.00051 0.00022 -0.00123 0.00090 141 4XY -0.00114 -0.00396 -0.00010 0.00053 -0.00047 142 4XZ 0.00511 -0.00717 -0.00154 0.00103 -0.00644 143 4YZ -0.00168 -0.00275 0.00050 -0.00134 0.00153 144 14 C 1S -0.10837 -0.06348 0.01846 0.02295 -0.07961 145 2S 0.20942 0.12576 -0.03691 -0.04655 0.16146 146 2PX 0.00769 0.04511 0.01551 -0.00980 0.01724 147 2PY 0.05117 -0.07648 -0.01043 0.02973 -0.10290 148 2PZ -0.00759 0.03704 -0.00037 0.00909 0.00292 149 3S 0.15809 0.07122 -0.03574 -0.02989 0.12915 150 3PX -0.00096 -0.00714 0.00399 0.00458 -0.00749 151 3PY 0.00446 -0.01914 -0.00067 0.00732 -0.03873 152 3PZ -0.00726 -0.00943 -0.00312 0.00900 -0.01429 153 4XX -0.00626 0.00053 0.00246 -0.00023 -0.00097 154 4YY 0.00474 -0.00628 -0.00129 0.00221 -0.00721 155 4ZZ -0.00666 0.00050 0.00022 0.00123 -0.00090 156 4XY 0.00115 -0.00397 0.00010 0.00053 -0.00047 157 4XZ 0.00510 0.00718 -0.00154 -0.00103 0.00644 158 4YZ 0.00170 -0.00275 -0.00051 -0.00133 0.00153 159 15 C 1S -0.00989 -0.12480 0.00024 -0.00394 -0.02243 160 2S 0.01874 0.24123 -0.00208 0.00993 0.04710 161 2PX -0.06175 -0.02301 0.01765 0.01350 -0.09998 162 2PY 0.01233 0.00564 0.00235 0.00333 0.00840 163 2PZ -0.08876 0.00478 -0.00817 0.08423 -0.12187 164 3S 0.01727 0.21199 0.00887 -0.00258 0.04068 165 3PX -0.00957 -0.00306 0.00012 0.00269 -0.02522 166 3PY 0.00544 0.00213 0.00646 -0.00281 -0.00160 167 3PZ -0.01478 -0.00454 -0.00425 0.03098 -0.02914 168 4XX 0.00198 -0.00649 -0.00089 -0.00321 0.00179 169 4YY 0.00046 -0.00091 0.00012 0.00001 0.00051 170 4ZZ -0.00513 -0.00125 0.00018 0.00349 -0.00581 171 4XY -0.00527 -0.00371 0.00190 0.00116 -0.00390 172 4XZ 0.00203 0.00603 -0.00147 0.00206 0.00365 173 4YZ -0.00733 0.00116 -0.00081 0.00306 -0.00469 174 16 H 1S -0.06631 0.03951 0.00001 0.05578 -0.07741 175 2S -0.01108 0.00802 -0.00104 0.02329 -0.02484 176 17 H 1S -0.06327 -0.04068 -0.00725 -0.05717 0.07089 177 2S -0.01499 -0.00579 -0.00293 -0.02240 0.02581 178 18 H 1S 0.00177 -0.07828 -0.00005 0.00193 -0.01153 179 2S 0.00113 -0.01823 -0.00144 0.00371 -0.00164 180 19 H 1S 0.06200 -0.03724 -0.01525 0.02448 -0.08073 181 2S 0.01301 -0.00266 -0.00581 0.00883 -0.02760 182 20 H 1S 0.06194 0.03734 -0.01524 -0.02447 0.08075 183 2S 0.01301 0.00269 -0.00580 -0.00883 0.02762 184 21 H 1S 0.00166 0.07829 -0.00005 -0.00195 0.01148 185 2S 0.00110 0.01823 -0.00143 -0.00372 0.00162 186 22 H 1S -0.06626 -0.03961 0.00005 -0.05577 0.07743 187 2S -0.01107 -0.00804 -0.00101 -0.02329 0.02485 188 23 H 1S -0.06333 0.04058 -0.00728 0.05719 -0.07087 189 2S -0.01499 0.00576 -0.00294 0.02241 -0.02580 21 22 23 24 25 O O O O O Eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 1 1 C 1S -0.00412 -0.01446 -0.00170 0.00102 0.00000 2 2S 0.01026 0.03235 0.00152 -0.00266 0.00000 3 2PX 0.01818 0.19703 -0.16160 0.02037 0.00009 4 2PY -0.00006 -0.00002 0.00001 0.00001 0.07634 5 2PZ 0.01336 0.06163 0.29229 0.11442 -0.00003 6 3S 0.01064 0.04614 0.01171 0.00612 0.00001 7 3PX 0.00931 0.07372 -0.07515 0.00517 0.00003 8 3PY -0.00002 -0.00001 0.00000 0.00001 0.03031 9 3PZ 0.00681 0.01505 0.11751 0.04975 -0.00001 10 4XX -0.00072 -0.00218 -0.00519 -0.00282 0.00000 11 4YY 0.00082 -0.00330 -0.00295 0.00015 0.00000 12 4ZZ -0.00070 0.00217 0.00725 0.00198 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00343 14 4XZ -0.00230 -0.01383 -0.00292 -0.00588 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00250 16 2 C 1S 0.01291 -0.01130 -0.00254 0.00040 0.00053 17 2S -0.02960 0.02328 0.00427 -0.00137 -0.00349 18 2PX -0.03287 -0.04705 -0.05288 -0.05235 -0.05581 19 2PY 0.06499 0.20836 0.03730 0.07082 0.00317 20 2PZ 0.00875 -0.14852 0.06087 -0.00724 -0.02277 21 3S -0.01325 0.04135 0.01192 0.00771 0.00197 22 3PX -0.00910 -0.00981 -0.02866 -0.02082 -0.01926 23 3PY 0.01985 0.06537 0.01351 0.02152 0.00888 24 3PZ 0.00793 -0.05089 0.03001 -0.00158 0.00152 25 4XX 0.00201 -0.00186 -0.00641 -0.00145 -0.00224 26 4YY -0.00120 0.00217 0.00006 -0.00027 0.00176 27 4ZZ 0.00208 0.00274 0.00668 0.00316 0.00097 28 4XY 0.00068 0.00497 0.00234 0.00558 -0.00606 29 4XZ -0.00182 -0.00160 0.00135 -0.00177 -0.00417 30 4YZ 0.00098 0.00036 0.00040 -0.00025 -0.00247 31 3 C 1S 0.01295 -0.01131 -0.00254 0.00040 -0.00054 32 2S -0.02968 0.02329 0.00427 -0.00137 0.00350 33 2PX -0.03290 -0.04703 -0.05287 -0.05232 0.05580 34 2PY -0.06494 -0.20831 -0.03732 -0.07080 0.00318 35 2PZ 0.00872 -0.14860 0.06087 -0.00723 0.02278 36 3S -0.01334 0.04138 0.01191 0.00771 -0.00195 37 3PX -0.00911 -0.00981 -0.02867 -0.02080 0.01926 38 3PY -0.01985 -0.06535 -0.01352 -0.02151 0.00888 39 3PZ 0.00791 -0.05091 0.03001 -0.00157 -0.00152 40 4XX 0.00201 -0.00186 -0.00641 -0.00145 0.00223 41 4YY -0.00119 0.00216 0.00006 -0.00027 -0.00175 42 4ZZ 0.00208 0.00274 0.00668 0.00316 -0.00097 43 4XY -0.00067 -0.00498 -0.00234 -0.00558 -0.00606 44 4XZ -0.00182 -0.00161 0.00135 -0.00177 0.00416 45 4YZ -0.00099 -0.00036 -0.00041 0.00024 -0.00247 46 4 H 1S 0.00938 0.09676 -0.12051 -0.00901 0.00005 47 2S 0.00390 0.05973 -0.06859 -0.00106 0.00004 48 5 H 1S 0.00598 0.03498 0.16511 0.05584 -0.00003 49 2S -0.00201 0.02821 0.10301 0.03189 -0.00002 50 6 H 1S 0.01082 0.13596 0.00214 0.02905 0.02156 51 2S 0.00769 0.08376 0.00492 0.01458 0.01647 52 7 H 1S 0.01078 0.13596 0.00212 0.02901 -0.02156 53 2S 0.00767 0.08376 0.00491 0.01456 -0.01647 54 8 O 1S -0.00801 -0.02287 -0.00112 -0.01701 -0.00318 55 2S 0.02014 0.05215 0.00202 0.03817 0.00614 56 2PX 0.00320 0.03826 -0.13225 -0.02275 -0.06699 57 2PY -0.03232 -0.17751 -0.04785 -0.09701 -0.01076 58 2PZ 0.01455 -0.05141 0.13445 0.03399 -0.06729 59 3S 0.02134 0.07579 0.00338 0.06357 0.01881 60 3PX 0.00557 0.02676 -0.07506 -0.01038 -0.03649 61 3PY -0.01899 -0.10538 -0.02878 -0.05783 -0.00345 62 3PZ 0.00940 -0.02520 0.07970 0.02026 -0.03578 63 4XX 0.00211 0.00613 0.00223 0.00317 -0.00071 64 4YY -0.00197 -0.01500 -0.00441 -0.00825 -0.00140 65 4ZZ 0.00091 0.00754 0.00193 0.00243 -0.00013 66 4XY 0.00246 0.01009 -0.00759 0.00102 -0.00305 67 4XZ -0.00007 0.00438 -0.00023 0.00147 0.00052 68 4YZ 0.00221 0.00180 0.01077 0.00478 -0.00270 69 9 O 1S -0.00799 -0.02287 -0.00112 -0.01701 0.00318 70 2S 0.02011 0.05216 0.00202 0.03816 -0.00615 71 2PX 0.00310 0.03827 -0.13219 -0.02268 0.06700 72 2PY 0.03235 0.17752 0.04781 0.09700 -0.01073 73 2PZ 0.01449 -0.05137 0.13448 0.03405 0.06725 74 3S 0.02128 0.07580 0.00336 0.06357 -0.01880 75 3PX 0.00553 0.02677 -0.07503 -0.01034 0.03649 76 3PY 0.01900 0.10539 0.02876 0.05782 -0.00343 77 3PZ 0.00938 -0.02517 0.07972 0.02028 0.03577 78 4XX 0.00212 0.00613 0.00223 0.00317 0.00071 79 4YY -0.00197 -0.01500 -0.00441 -0.00825 0.00140 80 4ZZ 0.00091 0.00754 0.00193 0.00243 0.00013 81 4XY -0.00246 -0.01009 0.00758 -0.00102 -0.00305 82 4XZ -0.00007 0.00437 -0.00023 0.00147 -0.00052 83 4YZ -0.00221 -0.00180 -0.01077 -0.00478 -0.00269 84 10 C 1S 0.04254 -0.01093 0.00714 0.00495 -0.04759 85 2S -0.08541 0.02339 -0.01593 -0.00825 0.09548 86 2PX -0.02099 0.01136 0.11059 -0.01838 0.00295 87 2PY -0.08210 -0.00280 -0.02272 0.08609 -0.03685 88 2PZ -0.10023 0.06086 0.00878 -0.09224 0.10063 89 3S -0.08346 0.02132 -0.01806 -0.03039 0.12913 90 3PX -0.00888 -0.00203 0.04728 -0.00936 0.00631 91 3PY -0.02524 -0.00230 -0.00267 0.03832 -0.00887 92 3PZ -0.03445 0.02302 -0.00577 -0.03542 0.04442 93 4XX -0.00222 0.00181 0.00382 -0.00452 0.00649 94 4YY -0.00234 0.00128 -0.00084 -0.00068 -0.00796 95 4ZZ 0.00776 -0.00193 -0.00221 0.00158 -0.00280 96 4XY 0.00141 -0.00023 -0.00061 -0.00113 -0.00072 97 4XZ 0.00352 -0.00154 0.00045 0.00308 -0.00260 98 4YZ 0.00491 0.00033 0.00103 -0.00361 -0.00969 99 11 C 1S 0.04251 -0.01094 0.00714 0.00495 0.04759 100 2S -0.08536 0.02343 -0.01593 -0.00825 -0.09547 101 2PX -0.02097 0.01136 0.11060 -0.01842 -0.00290 102 2PY 0.08223 0.00275 0.02270 -0.08599 -0.03675 103 2PZ -0.10016 0.06089 0.00882 -0.09233 -0.10067 104 3S -0.08342 0.02136 -0.01806 -0.03037 -0.12911 105 3PX -0.00887 -0.00203 0.04729 -0.00938 -0.00628 106 3PY 0.02529 0.00229 0.00267 -0.03829 -0.00882 107 3PZ -0.03443 0.02304 -0.00578 -0.03545 -0.04443 108 4XX -0.00222 0.00181 0.00382 -0.00453 -0.00649 109 4YY -0.00234 0.00127 -0.00083 -0.00069 0.00798 110 4ZZ 0.00776 -0.00193 -0.00222 0.00159 0.00279 111 4XY -0.00142 0.00023 0.00061 0.00113 -0.00072 112 4XZ 0.00352 -0.00153 0.00046 0.00308 0.00259 113 4YZ -0.00492 -0.00033 -0.00103 0.00361 -0.00968 114 12 C 1S -0.10044 0.01559 0.00859 0.01136 -0.06067 115 2S 0.20279 -0.03237 -0.01624 -0.02677 0.12514 116 2PX 0.01263 0.01486 0.05208 -0.00985 0.07975 117 2PY 0.07703 0.04612 0.04689 -0.19469 0.12109 118 2PZ -0.00575 -0.01735 -0.02616 0.00088 0.00940 119 3S 0.19308 -0.03433 -0.02155 -0.02375 0.14777 120 3PX 0.01070 0.01158 0.01840 0.00794 0.03127 121 3PY 0.03297 0.02218 0.02183 -0.08413 0.04746 122 3PZ -0.00727 -0.00756 -0.00781 0.00752 -0.00608 123 4XX -0.00762 0.00146 0.00369 0.00044 -0.00840 124 4YY 0.00386 -0.00072 0.00074 -0.00234 0.01124 125 4ZZ -0.00804 0.00312 0.00023 -0.00120 -0.00978 126 4XY 0.00102 0.00026 -0.00209 0.00110 0.00081 127 4XZ -0.00064 -0.00172 0.00079 -0.00175 -0.00523 128 4YZ -0.00139 -0.00019 0.00131 0.00126 -0.00176 129 13 C 1S 0.05779 -0.00580 -0.00593 0.00560 0.06866 130 2S -0.11587 0.01002 0.01306 -0.01091 -0.14101 131 2PX 0.08818 -0.03563 -0.03375 0.11958 0.06731 132 2PY 0.12780 0.00872 0.00487 -0.12156 -0.08178 133 2PZ 0.08059 -0.05548 -0.06809 0.12499 0.06337 134 3S -0.10821 0.02376 0.01899 -0.01969 -0.15357 135 3PX 0.02587 -0.00722 -0.00866 0.03775 0.02540 136 3PY 0.02594 0.00466 0.00353 -0.03421 -0.03611 137 3PZ 0.02630 -0.01628 -0.02268 0.03896 0.02709 138 4XX 0.00660 -0.00037 0.00104 0.00067 0.00257 139 4YY -0.00366 0.00078 0.00126 -0.00220 0.00864 140 4ZZ 0.00338 -0.00009 -0.00100 -0.00282 -0.00197 141 4XY 0.00488 -0.00003 -0.00048 -0.00197 0.00851 142 4XZ 0.00028 -0.00072 -0.00019 -0.00166 -0.00580 143 4YZ 0.00463 -0.00032 -0.00041 -0.00048 0.00857 144 14 C 1S 0.05776 -0.00579 -0.00594 0.00559 -0.06866 145 2S -0.11580 0.01000 0.01308 -0.01089 0.14101 146 2PX 0.08815 -0.03563 -0.03376 0.11961 -0.06735 147 2PY -0.12794 -0.00865 -0.00482 0.12140 -0.08170 148 2PZ 0.08047 -0.05548 -0.06809 0.12509 -0.06348 149 3S -0.10816 0.02375 0.01901 -0.01966 0.15358 150 3PX 0.02586 -0.00721 -0.00866 0.03776 -0.02541 151 3PY -0.02599 -0.00464 -0.00351 0.03416 -0.03607 152 3PZ 0.02627 -0.01627 -0.02269 0.03899 -0.02714 153 4XX 0.00659 -0.00037 0.00104 0.00067 -0.00256 154 4YY -0.00365 0.00078 0.00126 -0.00220 -0.00866 155 4ZZ 0.00337 -0.00009 -0.00099 -0.00282 0.00198 156 4XY -0.00488 0.00003 0.00048 0.00197 0.00850 157 4XZ 0.00028 -0.00072 -0.00019 -0.00166 0.00581 158 4YZ -0.00463 0.00032 0.00041 0.00049 0.00856 159 15 C 1S -0.10044 0.01558 0.00859 0.01137 0.06067 160 2S 0.20280 -0.03235 -0.01625 -0.02677 -0.12514 161 2PX 0.01256 0.01487 0.05205 -0.00979 -0.07967 162 2PY -0.07702 -0.04613 -0.04685 0.19470 0.12109 163 2PZ -0.00586 -0.01740 -0.02621 0.00105 -0.00928 164 3S 0.19309 -0.03432 -0.02155 -0.02376 -0.14777 165 3PX 0.01068 0.01158 0.01838 0.00796 -0.03124 166 3PY -0.03296 -0.02220 -0.02182 0.08412 0.04745 167 3PZ -0.00731 -0.00759 -0.00783 0.00760 0.00612 168 4XX -0.00762 0.00147 0.00369 0.00044 0.00840 169 4YY 0.00386 -0.00072 0.00074 -0.00234 -0.01124 170 4ZZ -0.00804 0.00312 0.00023 -0.00120 0.00978 171 4XY -0.00102 -0.00026 0.00209 -0.00110 0.00079 172 4XZ -0.00064 -0.00172 0.00080 -0.00175 0.00523 173 4YZ 0.00140 0.00018 -0.00131 -0.00126 -0.00178 174 16 H 1S -0.04008 0.02250 0.06304 -0.03815 0.06613 175 2S -0.01543 0.02012 0.05457 -0.01537 0.03473 176 17 H 1S -0.04532 0.02698 -0.03563 -0.04740 -0.08686 177 2S -0.02102 0.01430 -0.01686 -0.03211 -0.05389 178 18 H 1S 0.11653 0.01260 0.02176 -0.11118 0.13426 179 2S 0.04981 0.01108 0.01474 -0.06457 0.08429 180 19 H 1S -0.06385 0.03491 0.03920 -0.11521 -0.13645 181 2S -0.02654 0.02239 0.02496 -0.08182 -0.08571 182 20 H 1S -0.06381 0.03489 0.03921 -0.11519 0.13647 183 2S -0.02653 0.02239 0.02497 -0.08180 0.08572 184 21 H 1S 0.11653 0.01262 0.02173 -0.11119 -0.13424 185 2S 0.04981 0.01108 0.01472 -0.06458 -0.08427 186 22 H 1S -0.04007 0.02252 0.06305 -0.03817 -0.06612 187 2S -0.01543 0.02012 0.05459 -0.01538 -0.03473 188 23 H 1S -0.04535 0.02695 -0.03562 -0.04742 0.08686 189 2S -0.02103 0.01429 -0.01686 -0.03212 0.05389 26 27 28 29 30 O O O O O Eigenvalues -- -0.44316 -0.44294 -0.43499 -0.40647 -0.39956 1 1 C 1S 0.00234 0.00000 -0.02916 0.00247 0.00000 2 2S -0.00769 0.00001 0.06150 -0.00452 0.00000 3 2PX 0.19397 -0.00101 0.21806 -0.06920 -0.00006 4 2PY 0.00101 0.20504 0.00004 0.00001 -0.02050 5 2PZ -0.14786 0.00065 0.19169 0.00807 0.00000 6 3S -0.00547 -0.00001 0.07672 0.00020 0.00000 7 3PX 0.06273 -0.00033 0.08780 -0.01843 -0.00002 8 3PY 0.00048 0.09711 0.00002 0.00001 -0.00146 9 3PZ -0.06410 0.00029 0.07669 0.01186 0.00000 10 4XX 0.01190 -0.00006 0.01436 -0.00650 0.00000 11 4YY -0.00490 0.00004 -0.03281 0.00882 0.00000 12 4ZZ -0.00636 0.00002 0.01647 -0.00244 0.00000 13 4XY -0.00003 -0.00649 -0.00001 0.00000 -0.00070 14 4XZ -0.00455 0.00002 -0.00711 0.00081 0.00000 15 4YZ -0.00004 -0.00821 -0.00001 0.00000 0.00490 16 2 C 1S 0.00588 -0.03939 -0.00836 -0.00532 0.00942 17 2S -0.01454 0.07831 0.02254 0.01024 -0.01457 18 2PX -0.00521 -0.13654 0.15804 -0.04210 -0.00850 19 2PY -0.00874 0.07102 0.02759 -0.01877 -0.00421 20 2PZ 0.07952 -0.19407 0.14089 -0.06031 0.02214 21 3S -0.00421 0.13027 0.01895 0.01868 -0.06718 22 3PX -0.00174 -0.04038 0.05948 -0.00975 -0.00014 23 3PY -0.00117 -0.00031 0.01211 -0.00250 0.02438 24 3PZ 0.03552 -0.05375 0.05109 -0.02261 0.01336 25 4XX 0.00322 -0.01065 0.00344 -0.00602 -0.00227 26 4YY -0.00143 0.00377 -0.00225 0.00232 0.00242 27 4ZZ -0.00110 0.00180 -0.00325 0.00236 0.00172 28 4XY 0.00253 -0.01426 0.00453 -0.00074 -0.00112 29 4XZ -0.00278 -0.00644 0.00580 -0.00248 0.00030 30 4YZ 0.00110 -0.02155 0.00482 -0.00061 0.00368 31 3 C 1S 0.00627 0.03934 -0.00832 -0.00531 -0.00942 32 2S -0.01533 -0.07817 0.02247 0.01022 0.01457 33 2PX -0.00391 0.13640 0.15812 -0.04208 0.00850 34 2PY 0.00942 0.07091 -0.02759 0.01881 -0.00425 35 2PZ 0.08149 0.19327 0.14102 -0.06025 -0.02222 36 3S -0.00551 -0.13023 0.01884 0.01861 0.06718 37 3PX -0.00136 0.04033 0.05951 -0.00975 0.00015 38 3PY 0.00116 -0.00032 -0.01214 0.00248 0.02438 39 3PZ 0.03609 0.05339 0.05113 -0.02257 -0.01339 40 4XX 0.00332 0.01062 0.00345 -0.00602 0.00226 41 4YY -0.00146 -0.00374 -0.00225 0.00232 -0.00242 42 4ZZ -0.00111 -0.00180 -0.00325 0.00236 -0.00172 43 4XY -0.00266 -0.01423 -0.00454 0.00074 -0.00112 44 4XZ -0.00272 0.00646 0.00581 -0.00248 -0.00030 45 4YZ -0.00132 -0.02154 -0.00484 0.00061 0.00368 46 4 H 1S 0.13336 -0.00069 0.12814 -0.04844 -0.00004 47 2S 0.10785 -0.00056 0.09153 -0.04208 -0.00003 48 5 H 1S -0.09202 0.00039 0.13283 -0.00310 0.00001 49 2S -0.05369 0.00022 0.09193 -0.01988 0.00000 50 6 H 1S -0.04251 0.18111 -0.06452 0.02784 -0.01479 51 2S -0.03177 0.14421 -0.05513 0.01829 -0.00363 52 7 H 1S -0.04433 -0.18065 -0.06464 0.02780 0.01483 53 2S -0.03321 -0.14386 -0.05523 0.01826 0.00367 54 8 O 1S 0.00426 -0.01648 0.02447 -0.00766 0.00130 55 2S -0.00974 0.03645 -0.05357 0.01538 -0.00045 56 2PX -0.00295 -0.21720 -0.21740 0.05706 0.04272 57 2PY -0.02227 -0.03255 -0.02839 -0.01747 0.03478 58 2PZ -0.06154 -0.12215 -0.16117 0.06548 -0.05204 59 3S -0.02230 0.08307 -0.10843 0.03562 -0.00955 60 3PX 0.00027 -0.11708 -0.11978 0.03166 0.03052 61 3PY -0.01729 -0.00982 -0.01026 -0.01269 0.02098 62 3PZ -0.03293 -0.05985 -0.08944 0.04126 -0.03669 63 4XX 0.00501 -0.00009 0.00671 -0.00200 -0.00062 64 4YY -0.00241 -0.00219 -0.00246 -0.00124 0.00221 65 4ZZ -0.00239 -0.00443 0.00307 -0.00037 0.00130 66 4XY 0.00162 -0.00907 -0.00852 0.00233 0.00111 67 4XZ -0.00185 -0.00157 0.00474 -0.00052 0.00143 68 4YZ -0.00476 -0.00516 -0.00620 0.00322 -0.00198 69 9 O 1S 0.00442 0.01642 0.02448 -0.00766 -0.00130 70 2S -0.01009 -0.03629 -0.05361 0.01538 0.00046 71 2PX -0.00076 0.21739 -0.21728 0.05711 -0.04265 72 2PY 0.02194 -0.03284 0.02841 0.01744 0.03475 73 2PZ -0.06041 0.12284 -0.16105 0.06546 0.05206 74 3S -0.02309 -0.08273 -0.10852 0.03562 0.00956 75 3PX 0.00146 0.11716 -0.11972 0.03168 -0.03048 76 3PY 0.01718 -0.01003 0.01028 0.01267 0.02097 77 3PZ -0.03239 0.06023 -0.08937 0.04124 0.03670 78 4XX 0.00501 0.00004 0.00671 -0.00200 0.00062 79 4YY -0.00239 0.00222 -0.00246 -0.00124 -0.00221 80 4ZZ -0.00234 0.00445 0.00308 -0.00037 -0.00130 81 4XY -0.00172 -0.00906 0.00852 -0.00233 0.00110 82 4XZ -0.00183 0.00158 0.00474 -0.00052 -0.00143 83 4YZ 0.00471 -0.00521 0.00619 -0.00322 -0.00199 84 10 C 1S -0.00451 0.01533 0.00367 -0.00176 -0.00811 85 2S 0.00975 -0.03271 -0.00818 0.00572 0.01555 86 2PX 0.21498 -0.01956 -0.08705 -0.11618 -0.12067 87 2PY 0.00509 0.01302 -0.03029 -0.13146 0.01377 88 2PZ -0.12432 -0.04778 -0.02083 -0.16203 -0.08083 89 3S 0.01747 -0.04455 -0.00703 0.00526 0.05025 90 3PX 0.10085 0.00304 -0.03796 -0.05318 -0.05862 91 3PY -0.00460 0.01058 -0.01202 -0.06089 0.03105 92 3PZ -0.04643 -0.02200 -0.00906 -0.07291 -0.02694 93 4XX 0.00017 -0.00259 -0.00136 -0.00505 -0.00358 94 4YY 0.00074 0.00218 -0.00103 -0.00189 -0.00493 95 4ZZ -0.00294 0.00076 0.00196 0.00497 0.00675 96 4XY -0.00236 0.00144 0.00096 0.00076 0.00736 97 4XZ 0.00783 0.00128 -0.00197 -0.00161 0.00212 98 4YZ 0.00038 0.00381 0.00057 0.00226 0.00152 99 11 C 1S -0.00468 -0.01528 0.00365 -0.00177 0.00810 100 2S 0.01012 0.03260 -0.00815 0.00573 -0.01553 101 2PX 0.21517 0.01743 -0.08702 -0.11629 0.12055 102 2PY -0.00485 0.01302 0.03033 0.13163 0.01371 103 2PZ -0.12377 0.04908 -0.02076 -0.16198 0.08071 104 3S 0.01795 0.04438 -0.00699 0.00529 -0.05024 105 3PX 0.10082 -0.00404 -0.03796 -0.05323 0.05857 106 3PY 0.00476 0.01051 0.01203 0.06095 0.03103 107 3PZ -0.04616 0.02248 -0.00903 -0.07288 0.02692 108 4XX 0.00020 0.00259 -0.00136 -0.00505 0.00358 109 4YY 0.00071 -0.00219 -0.00103 -0.00189 0.00493 110 4ZZ -0.00294 -0.00072 0.00195 0.00497 -0.00674 111 4XY 0.00237 0.00142 -0.00095 -0.00076 0.00736 112 4XZ 0.00782 -0.00136 -0.00197 -0.00161 -0.00211 113 4YZ -0.00033 0.00381 -0.00057 -0.00227 0.00154 114 12 C 1S -0.00102 0.02362 -0.00214 0.00058 0.02878 115 2S -0.00080 -0.05024 0.00584 -0.00133 -0.06685 116 2PX 0.11434 0.01542 -0.01741 0.12451 0.10487 117 2PY -0.00980 -0.02296 0.00580 0.02293 0.25097 118 2PZ 0.02824 -0.02656 0.06186 0.23328 -0.02861 119 3S 0.01799 -0.06012 0.00550 0.00550 -0.09673 120 3PX 0.04368 0.00323 -0.01280 0.03762 0.04693 121 3PY -0.02199 -0.00546 0.00259 0.00129 0.07411 122 3PZ 0.00415 -0.02485 0.02406 0.08414 -0.00982 123 4XX 0.00042 0.00144 0.00085 -0.00453 -0.00004 124 4YY 0.00186 -0.00309 -0.00032 0.00209 0.01130 125 4ZZ -0.00183 0.00498 -0.00088 0.00366 -0.00286 126 4XY -0.00393 -0.00078 0.00137 -0.00133 -0.00222 127 4XZ 0.00400 -0.00159 -0.00059 -0.00425 0.00024 128 4YZ -0.00045 0.00097 -0.00216 -0.00482 -0.00102 129 13 C 1S -0.00134 -0.00621 -0.00355 0.00558 0.00395 130 2S 0.00447 0.00994 0.00967 -0.01248 -0.01197 131 2PX -0.02263 -0.00930 -0.05313 -0.15099 -0.13047 132 2PY -0.06923 0.00513 -0.01517 -0.18281 0.01872 133 2PZ -0.06515 -0.03268 0.01818 -0.07809 -0.16166 134 3S -0.00597 0.02644 0.00146 -0.01471 -0.01997 135 3PX -0.00785 0.00396 -0.02730 -0.05872 -0.01900 136 3PY -0.02202 -0.00815 -0.00633 -0.06697 0.03735 137 3PZ -0.02936 -0.01161 0.01264 -0.02599 -0.03718 138 4XX 0.00115 0.00061 -0.00277 -0.00383 -0.00134 139 4YY 0.00110 -0.00169 0.00108 0.00236 0.00748 140 4ZZ -0.00206 -0.00061 0.00214 0.00279 -0.00140 141 4XY -0.00170 -0.00151 0.00064 -0.00141 -0.00774 142 4XZ -0.00012 -0.00049 0.00132 -0.00123 -0.00134 143 4YZ -0.00059 -0.00324 -0.00080 -0.00116 -0.01108 144 14 C 1S -0.00126 0.00624 -0.00354 0.00558 -0.00395 145 2S 0.00434 -0.01001 0.00966 -0.01249 0.01196 146 2PX -0.02248 0.00958 -0.05313 -0.15103 0.13037 147 2PY 0.06937 0.00432 0.01517 0.18290 0.01870 148 2PZ -0.06471 0.03330 0.01823 -0.07803 0.16161 149 3S -0.00626 -0.02638 0.00144 -0.01471 0.01995 150 3PX -0.00786 -0.00385 -0.02730 -0.05870 0.01897 151 3PY 0.02198 -0.00841 0.00632 0.06698 0.03737 152 3PZ -0.02920 0.01188 0.01266 -0.02595 0.03719 153 4XX 0.00115 -0.00061 -0.00277 -0.00383 0.00134 154 4YY 0.00111 0.00168 0.00108 0.00236 -0.00746 155 4ZZ -0.00205 0.00063 0.00215 0.00279 0.00139 156 4XY 0.00168 -0.00153 -0.00064 0.00142 -0.00775 157 4XZ -0.00012 0.00049 0.00132 -0.00123 0.00133 158 4YZ 0.00055 -0.00325 0.00079 0.00117 -0.01109 159 15 C 1S -0.00128 -0.02361 -0.00216 0.00060 -0.02879 160 2S -0.00025 0.05026 0.00589 -0.00138 0.06686 161 2PX 0.11421 -0.01659 -0.01743 0.12460 -0.10468 162 2PY 0.00952 -0.02310 -0.00588 -0.02336 0.25096 163 2PZ 0.02849 0.02621 0.06190 0.23321 0.02903 164 3S 0.01862 0.05992 0.00555 0.00542 0.09675 165 3PX 0.04366 -0.00368 -0.01280 0.03766 -0.04687 166 3PY 0.02190 -0.00572 -0.00262 -0.00144 0.07412 167 3PZ 0.00441 0.02478 0.02410 0.08413 0.00995 168 4XX 0.00041 -0.00145 0.00085 -0.00452 0.00003 169 4YY 0.00189 0.00307 -0.00032 0.00209 -0.01130 170 4ZZ -0.00189 -0.00496 -0.00089 0.00367 0.00286 171 4XY 0.00392 -0.00081 -0.00137 0.00134 -0.00222 172 4XZ 0.00402 0.00155 -0.00059 -0.00424 -0.00025 173 4YZ 0.00047 0.00097 0.00216 0.00482 -0.00103 174 16 H 1S 0.08804 -0.03498 -0.04333 -0.06231 -0.07973 175 2S 0.04936 -0.02774 -0.03357 -0.04776 -0.07173 176 17 H 1S -0.12806 0.03019 0.02755 0.00669 -0.01893 177 2S -0.10090 0.01540 0.02216 0.00442 -0.01048 178 18 H 1S 0.00369 -0.03350 0.00103 0.01414 0.13790 179 2S 0.00814 -0.02240 0.00154 0.01502 0.13995 180 19 H 1S 0.01401 0.02425 0.01004 0.02115 0.11820 181 2S 0.00912 0.02242 0.00752 0.02046 0.11370 182 20 H 1S 0.01372 -0.02438 0.01002 0.02124 -0.11819 183 2S 0.00886 -0.02250 0.00750 0.02054 -0.11369 184 21 H 1S 0.00404 0.03348 0.00107 0.01424 -0.13788 185 2S 0.00836 0.02232 0.00157 0.01512 -0.13993 186 22 H 1S 0.08840 0.03412 -0.04329 -0.06241 0.07965 187 2S 0.04963 0.02726 -0.03353 -0.04785 0.07167 188 23 H 1S -0.12840 -0.02890 0.02752 0.00664 0.01891 189 2S -0.10108 -0.01438 0.02214 0.00438 0.01046 31 32 33 34 35 O O O O O Eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35578 -0.34716 1 1 C 1S -0.03269 0.00014 0.00002 0.02121 0.00000 2 2S 0.07839 0.00080 -0.00006 -0.05260 0.00000 3 2PX -0.17817 -0.00209 0.00011 -0.02843 -0.00001 4 2PY 0.00006 -0.00003 0.03356 0.00001 -0.19041 5 2PZ -0.03343 0.01700 -0.00001 0.15464 0.00000 6 3S 0.09179 0.00134 -0.00006 -0.06899 -0.00001 7 3PX -0.08319 0.00152 0.00004 0.00399 0.00000 8 3PY 0.00003 -0.00001 0.01579 0.00000 -0.01447 9 3PZ -0.03462 0.01633 0.00001 0.03412 0.00000 10 4XX -0.00204 -0.00069 0.00000 -0.01620 0.00000 11 4YY -0.00918 0.00214 0.00001 0.00339 -0.00001 12 4ZZ 0.00965 -0.00097 -0.00001 0.01463 0.00000 13 4XY -0.00001 0.00000 -0.01160 0.00000 0.01991 14 4XZ 0.01078 -0.00093 -0.00001 -0.00066 0.00000 15 4YZ 0.00000 0.00000 0.01044 -0.00001 0.01547 16 2 C 1S 0.01570 -0.00159 -0.01068 -0.00250 0.03205 17 2S -0.03535 0.00300 0.01984 0.01055 -0.07145 18 2PX 0.10964 -0.02795 -0.07167 0.12400 -0.07261 19 2PY 0.25440 -0.00010 0.00331 -0.16220 0.00531 20 2PZ -0.09136 0.00565 0.07728 -0.14198 -0.05691 21 3S -0.06179 0.00342 0.05619 0.00646 -0.12186 22 3PX 0.05740 -0.00812 -0.05471 0.08424 0.01024 23 3PY 0.06217 -0.00314 -0.01749 -0.04983 0.05838 24 3PZ -0.03849 0.01191 0.04077 -0.08697 0.00206 25 4XX 0.00966 -0.00187 -0.00526 -0.00071 -0.00574 26 4YY -0.00921 0.00046 -0.00241 0.00530 0.01187 27 4ZZ 0.00759 0.00162 0.00734 -0.00774 -0.00279 28 4XY -0.00749 0.00124 -0.00576 -0.00094 0.00356 29 4XZ 0.00774 -0.00117 -0.00025 -0.00498 -0.00865 30 4YZ -0.00608 -0.00064 0.00468 0.00587 0.00245 31 3 C 1S 0.01572 -0.00160 0.01066 -0.00249 -0.03205 32 2S -0.03539 0.00302 -0.01980 0.01053 0.07144 33 2PX 0.10976 -0.02796 0.07149 0.12400 0.07262 34 2PY -0.25435 0.00010 0.00361 0.16225 0.00533 35 2PZ -0.09149 0.00568 -0.07711 -0.14186 0.05694 36 3S -0.06192 0.00349 -0.05612 0.00642 0.12186 37 3PX 0.05748 -0.00815 0.05462 0.08423 -0.01022 38 3PY -0.06220 0.00316 -0.01741 0.04985 0.05839 39 3PZ -0.03855 0.01193 -0.04068 -0.08690 -0.00203 40 4XX 0.00967 -0.00187 0.00525 -0.00072 0.00574 41 4YY -0.00921 0.00046 0.00242 0.00530 -0.01187 42 4ZZ 0.00759 0.00162 -0.00734 -0.00774 0.00278 43 4XY 0.00747 -0.00123 -0.00577 0.00094 0.00356 44 4XZ 0.00774 -0.00118 0.00024 -0.00497 0.00865 45 4YZ 0.00607 0.00064 0.00468 -0.00587 0.00245 46 4 H 1S -0.06400 -0.00487 0.00004 -0.08562 -0.00001 47 2S -0.07099 -0.00240 0.00006 -0.07631 0.00000 48 5 H 1S 0.03919 0.00177 -0.00004 0.09797 0.00001 49 2S 0.03540 -0.00914 -0.00004 0.13091 0.00002 50 6 H 1S 0.11575 0.00445 -0.01110 -0.03129 0.00176 51 2S 0.11050 0.01188 -0.01588 -0.04241 0.01615 52 7 H 1S 0.11572 0.00444 0.01097 -0.03128 -0.00179 53 2S 0.11047 0.01187 0.01576 -0.04241 -0.01618 54 8 O 1S 0.04204 -0.00511 -0.00997 -0.01690 0.03800 55 2S -0.08307 0.01216 0.02405 0.03329 -0.07674 56 2PX -0.04274 0.00645 0.14501 0.12719 -0.06695 57 2PY 0.23593 -0.02273 -0.03643 -0.10612 0.42882 58 2PZ -0.10958 0.02561 -0.20791 -0.09644 -0.02959 59 3S -0.20041 0.01888 0.03392 0.07611 -0.14367 60 3PX -0.03239 0.00566 0.10554 0.08702 -0.04976 61 3PY 0.14418 -0.01527 -0.02266 -0.07065 0.28867 62 3PZ -0.07331 0.01670 -0.13967 -0.05897 -0.02117 63 4XX -0.00323 0.00103 -0.00437 -0.00842 0.00006 64 4YY 0.01730 -0.00143 -0.00063 -0.00745 0.02088 65 4ZZ 0.00541 -0.00012 0.00342 0.00722 -0.00161 66 4XY -0.00004 0.00031 0.00640 0.00245 -0.00735 67 4XZ 0.00072 0.00017 0.00223 0.00141 0.00210 68 4YZ -0.00224 0.00206 -0.00780 -0.00591 -0.00363 69 9 O 1S 0.04206 -0.00512 0.00991 -0.01689 -0.03800 70 2S -0.08311 0.01218 -0.02393 0.03328 0.07675 71 2PX -0.04286 0.00648 -0.14493 0.12734 0.06702 72 2PY -0.23595 0.02280 -0.03616 0.10606 0.42883 73 2PZ -0.10939 0.02558 0.20806 -0.09659 0.02964 74 3S -0.20049 0.01891 -0.03366 0.07608 0.14368 75 3PX -0.03247 0.00568 -0.10548 0.08711 0.04982 76 3PY -0.14418 0.01531 -0.02248 0.07061 0.28868 77 3PZ -0.07319 0.01667 0.13976 -0.05907 0.02121 78 4XX -0.00322 0.00103 0.00438 -0.00843 -0.00006 79 4YY 0.01731 -0.00143 0.00061 -0.00745 -0.02088 80 4ZZ 0.00541 -0.00012 -0.00343 0.00722 0.00161 81 4XY 0.00004 -0.00031 0.00640 -0.00246 -0.00735 82 4XZ 0.00072 0.00017 -0.00224 0.00141 -0.00211 83 4YZ 0.00223 -0.00205 -0.00780 0.00591 -0.00363 84 10 C 1S -0.00655 -0.01877 0.00308 -0.00180 0.00014 85 2S 0.01303 0.04164 -0.00171 0.00562 -0.00169 86 2PX 0.05821 -0.06960 -0.17260 0.10562 -0.03159 87 2PY 0.03760 0.23080 -0.01237 -0.05249 -0.00286 88 2PZ -0.06973 -0.14238 0.09068 -0.06561 0.00855 89 3S 0.03760 0.07142 -0.04566 -0.00574 0.01211 90 3PX 0.02405 -0.02865 -0.06930 0.04464 -0.00081 91 3PY 0.01171 0.09721 -0.04198 -0.02230 -0.00784 92 3PZ -0.02582 -0.07910 0.05797 -0.02472 0.01139 93 4XX -0.00084 -0.01120 -0.00204 0.00431 -0.00077 94 4YY 0.00150 0.00684 0.00292 -0.00111 0.00062 95 4ZZ -0.00216 -0.00187 0.00006 -0.00321 -0.00005 96 4XY -0.00020 0.00040 0.01238 0.00008 0.00242 97 4XZ 0.00542 0.00043 -0.00657 0.01131 -0.00212 98 4YZ 0.00010 -0.00053 -0.00354 0.00006 -0.00004 99 11 C 1S -0.00654 -0.01877 -0.00309 -0.00180 -0.00014 100 2S 0.01301 0.04165 0.00174 0.00561 0.00169 101 2PX 0.05841 -0.06975 0.17254 0.10585 0.03162 102 2PY -0.03757 -0.23065 -0.01245 0.05253 -0.00290 103 2PZ -0.06988 -0.14258 -0.09069 -0.06567 -0.00853 104 3S 0.03763 0.07141 0.04567 -0.00572 -0.01209 105 3PX 0.02411 -0.02871 0.06927 0.04475 0.00084 106 3PY -0.01175 -0.09712 -0.04199 0.02230 -0.00785 107 3PZ -0.02593 -0.07917 -0.05802 -0.02474 -0.01136 108 4XX -0.00084 -0.01120 0.00203 0.00431 0.00076 109 4YY 0.00150 0.00684 -0.00291 -0.00111 -0.00062 110 4ZZ -0.00216 -0.00186 -0.00006 -0.00322 0.00004 111 4XY 0.00021 -0.00041 0.01238 -0.00007 0.00242 112 4XZ 0.00543 0.00042 0.00658 0.01132 0.00212 113 4YZ -0.00010 0.00054 -0.00354 -0.00006 -0.00005 114 12 C 1S -0.00410 -0.00098 -0.00385 -0.01063 -0.00196 115 2S 0.00790 0.00371 0.01260 0.02607 0.00727 116 2PX -0.00050 -0.00009 0.06256 -0.11231 -0.01396 117 2PY -0.01222 -0.05198 -0.14659 -0.02079 -0.03824 118 2PZ 0.03031 0.01807 -0.04106 0.06547 -0.01664 119 3S 0.02099 0.00007 -0.01678 0.01805 -0.02530 120 3PX -0.00987 -0.01231 0.06293 -0.05852 0.01447 121 3PY 0.00151 -0.00960 -0.02510 -0.00747 -0.00872 122 3PZ -0.00559 -0.01916 -0.01882 0.04515 0.00208 123 4XX -0.00045 0.00125 0.00636 0.00091 0.00092 124 4YY 0.00024 -0.00413 -0.00710 -0.00407 -0.00173 125 4ZZ -0.00113 0.00075 0.00064 -0.00310 0.00005 126 4XY 0.00199 -0.00743 -0.00245 0.00196 0.00057 127 4XZ 0.00168 0.00066 0.00397 0.00789 0.00095 128 4YZ -0.00299 -0.01013 0.00175 -0.00221 0.00063 129 13 C 1S -0.00248 0.02008 -0.01223 -0.00644 -0.00409 130 2S 0.00739 -0.04630 0.02432 0.01320 0.00477 131 2PX -0.01455 -0.08406 0.05073 -0.05045 0.02730 132 2PY -0.02471 0.23858 -0.00018 0.08553 0.00094 133 2PZ 0.02376 -0.09522 0.00984 0.10294 0.02505 134 3S -0.01279 -0.06437 0.08276 0.01978 0.04661 135 3PX -0.01186 -0.03056 0.03249 -0.02970 0.02512 136 3PY -0.01575 0.07013 -0.01164 0.03438 0.00044 137 3PZ 0.01146 -0.03068 0.01650 0.05312 0.02056 138 4XX -0.00200 0.00480 0.00353 -0.00353 0.00028 139 4YY 0.00064 -0.00631 -0.00527 -0.00089 -0.00150 140 4ZZ 0.00086 0.00891 -0.00095 0.00337 -0.00086 141 4XY 0.00061 -0.00127 0.00183 0.00193 0.00172 142 4XZ 0.00027 0.00686 0.00212 0.00308 0.00052 143 4YZ -0.00075 -0.00277 -0.00084 -0.00121 0.00183 144 14 C 1S -0.00248 0.02007 0.01224 -0.00643 0.00409 145 2S 0.00737 -0.04629 -0.02435 0.01318 -0.00476 146 2PX -0.01466 -0.08411 -0.05074 -0.05048 -0.02729 147 2PY 0.02468 -0.23847 -0.00016 -0.08561 0.00106 148 2PZ 0.02372 -0.09544 -0.00998 0.10287 -0.02504 149 3S -0.01289 -0.06433 -0.08279 0.01974 -0.04660 150 3PX -0.01192 -0.03057 -0.03248 -0.02972 -0.02511 151 3PY 0.01570 -0.07009 -0.01163 -0.03443 0.00050 152 3PZ 0.01144 -0.03074 -0.01658 0.05308 -0.02057 153 4XX -0.00201 0.00481 -0.00353 -0.00354 -0.00028 154 4YY 0.00064 -0.00632 0.00527 -0.00089 0.00150 155 4ZZ 0.00087 0.00892 0.00095 0.00337 0.00086 156 4XY -0.00061 0.00126 0.00183 -0.00193 0.00172 157 4XZ 0.00026 0.00686 -0.00212 0.00308 -0.00052 158 4YZ 0.00076 0.00275 -0.00083 0.00121 0.00183 159 15 C 1S -0.00409 -0.00098 0.00386 -0.01061 0.00196 160 2S 0.00786 0.00371 -0.01262 0.02604 -0.00727 161 2PX -0.00055 -0.00004 -0.06249 -0.11236 0.01397 162 2PY 0.01199 0.05200 -0.14663 0.02069 -0.03831 163 2PZ 0.03040 0.01809 0.04091 0.06549 0.01659 164 3S 0.02101 0.00004 0.01675 0.01802 0.02530 165 3PX -0.00991 -0.01229 -0.06287 -0.05856 -0.01446 166 3PY -0.00152 0.00962 -0.02508 0.00744 -0.00871 167 3PZ -0.00554 -0.01917 0.01880 0.04517 -0.00208 168 4XX -0.00045 0.00126 -0.00636 0.00090 -0.00092 169 4YY 0.00024 -0.00415 0.00710 -0.00407 0.00173 170 4ZZ -0.00112 0.00076 -0.00064 -0.00309 -0.00005 171 4XY -0.00199 0.00742 -0.00243 -0.00197 0.00057 172 4XZ 0.00168 0.00067 -0.00398 0.00788 -0.00095 173 4YZ 0.00300 0.01013 0.00176 0.00221 0.00063 174 16 H 1S 0.01714 -0.09808 -0.09668 0.07030 -0.02194 175 2S -0.00115 -0.09078 -0.10935 0.07213 -0.04781 176 17 H 1S -0.05837 -0.06449 -0.11654 -0.06739 -0.01933 177 2S -0.05984 -0.05735 -0.10210 -0.06961 -0.01889 178 18 H 1S -0.00208 -0.03645 -0.08470 -0.02029 -0.02174 179 2S -0.00996 -0.03848 -0.09121 -0.02028 -0.01052 180 19 H 1S -0.00871 0.12973 -0.00801 0.01037 -0.01848 181 2S -0.00438 0.13146 -0.00688 0.01036 -0.01740 182 20 H 1S -0.00865 0.12973 0.00805 0.01036 0.01844 183 2S -0.00433 0.13146 0.00693 0.01034 0.01736 184 21 H 1S -0.00197 -0.03647 0.08472 -0.02026 0.02179 185 2S -0.00983 -0.03850 0.09126 -0.02023 0.01059 186 22 H 1S 0.01725 -0.09817 0.09659 0.07041 0.02194 187 2S -0.00098 -0.09087 0.10928 0.07222 0.04776 188 23 H 1S -0.05823 -0.06458 0.11655 -0.06723 0.01932 189 2S -0.05972 -0.05742 0.10211 -0.06945 0.01887 36 37 38 39 40 O O O O O Eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 1 1 C 1S -0.00001 -0.00505 -0.00001 -0.00052 -0.00001 2 2S 0.00002 0.01454 0.00002 0.00253 0.00002 3 2PX 0.00001 0.02465 0.00002 0.06745 -0.00005 4 2PY 0.00525 -0.00003 -0.00579 0.00001 0.00391 5 2PZ -0.00003 -0.08751 -0.00011 -0.11830 0.00001 6 3S 0.00003 0.01468 0.00002 0.00365 0.00001 7 3PX 0.00000 0.00079 -0.00001 -0.00063 0.00000 8 3PY 0.00332 0.00000 -0.00681 0.00000 0.00556 9 3PZ 0.00000 -0.01907 -0.00003 -0.00092 -0.00004 10 4XX 0.00001 0.00934 0.00001 0.01750 -0.00001 11 4YY 0.00000 -0.00038 0.00000 0.00286 0.00000 12 4ZZ 0.00000 -0.00942 -0.00002 -0.02088 0.00001 13 4XY 0.00590 -0.00001 0.00906 0.00000 -0.00710 14 4XZ 0.00000 -0.00151 0.00000 -0.00510 0.00000 15 4YZ -0.00778 0.00002 -0.01525 0.00000 0.00790 16 2 C 1S 0.00019 -0.00380 0.00902 -0.01513 -0.00018 17 2S -0.00744 0.00511 -0.01954 0.03734 0.00376 18 2PX 0.01921 -0.04865 0.07241 -0.03253 0.09258 19 2PY -0.00120 0.07874 -0.02410 0.00967 0.01867 20 2PZ -0.03745 0.02119 -0.02574 -0.02110 -0.12443 21 3S 0.05048 0.01180 -0.02264 0.04465 -0.00455 22 3PX 0.04629 -0.03467 0.05558 -0.01774 0.08176 23 3PY -0.03057 0.02217 -0.02029 0.01427 -0.01612 24 3PZ 0.01068 0.02154 -0.02801 0.00268 -0.08324 25 4XX 0.00264 -0.00299 0.01219 -0.01632 -0.01170 26 4YY 0.00039 -0.00272 -0.00193 0.00362 0.00295 27 4ZZ -0.00236 0.00594 -0.00809 0.00976 0.00492 28 4XY 0.00181 0.00106 0.00438 -0.00209 0.00587 29 4XZ -0.00246 0.00246 -0.00150 0.00445 0.00735 30 4YZ -0.00297 -0.00333 -0.00199 -0.00135 -0.00942 31 3 C 1S -0.00019 -0.00380 -0.00903 -0.01513 0.00016 32 2S 0.00743 0.00510 0.01954 0.03734 -0.00371 33 2PX -0.01926 -0.04849 -0.07263 -0.03251 -0.09293 34 2PY -0.00133 -0.07871 -0.02435 -0.00966 0.01852 35 2PZ 0.03750 0.02107 0.02588 -0.02113 0.12469 36 3S -0.05050 0.01185 0.02267 0.04465 0.00472 37 3PX -0.04633 -0.03457 -0.05574 -0.01777 -0.08199 38 3PY -0.03058 -0.02212 -0.02037 -0.01426 -0.01626 39 3PZ -0.01066 0.02144 0.02811 0.00266 0.08340 40 4XX -0.00264 -0.00296 -0.01219 -0.01632 0.01172 41 4YY -0.00039 -0.00273 0.00193 0.00361 -0.00294 42 4ZZ 0.00236 0.00593 0.00811 0.00976 -0.00494 43 4XY 0.00180 -0.00107 0.00437 0.00209 0.00586 44 4XZ 0.00246 0.00246 0.00151 0.00445 -0.00735 45 4YZ -0.00296 0.00334 -0.00198 0.00135 -0.00941 46 4 H 1S 0.00003 0.05029 0.00006 0.09558 -0.00006 47 2S 0.00003 0.05294 0.00007 0.12335 -0.00010 48 5 H 1S -0.00002 -0.06039 -0.00007 -0.11232 0.00005 49 2S -0.00004 -0.07531 -0.00009 -0.15583 0.00009 50 6 H 1S 0.00991 0.03764 -0.02566 0.04693 0.07626 51 2S 0.02420 0.03567 -0.02098 0.03846 0.09236 52 7 H 1S -0.00987 0.03761 0.02574 0.04696 -0.07630 53 2S -0.02415 0.03564 0.02106 0.03850 -0.09247 54 8 O 1S -0.00132 0.00629 -0.00296 0.00264 -0.00169 55 2S -0.00107 -0.01288 0.00590 -0.00660 0.00134 56 2PX -0.10750 -0.06738 -0.15787 -0.12470 0.09414 57 2PY 0.00280 0.03686 -0.05775 -0.00369 -0.00851 58 2PZ 0.11471 0.07017 0.25880 0.20797 -0.10126 59 3S 0.03134 -0.02673 0.01295 -0.01125 0.01657 60 3PX -0.08338 -0.04794 -0.11585 -0.09192 0.07856 61 3PY 0.00915 0.02590 -0.03847 -0.00048 -0.00216 62 3PZ 0.07673 0.04843 0.18080 0.15341 -0.08707 63 4XX 0.00119 0.00387 0.00494 0.00583 0.00210 64 4YY -0.00101 0.00176 -0.00246 0.00026 -0.00093 65 4ZZ -0.00290 -0.00237 -0.00286 -0.00482 -0.00440 66 4XY -0.00482 -0.00119 -0.00528 -0.00379 0.00315 67 4XZ -0.00009 -0.00098 -0.00004 -0.00145 -0.00100 68 4YZ 0.00406 0.00345 0.01054 0.00726 -0.00377 69 9 O 1S 0.00133 0.00627 0.00297 0.00264 0.00169 70 2S 0.00105 -0.01284 -0.00590 -0.00660 -0.00133 71 2PX 0.10738 -0.06776 0.15769 -0.12462 -0.09391 72 2PY 0.00275 -0.03663 -0.05781 0.00366 -0.00855 73 2PZ -0.11466 0.07074 -0.25866 0.20790 0.10097 74 3S -0.03138 -0.02665 -0.01300 -0.01128 -0.01660 75 3PX 0.08330 -0.04821 0.11573 -0.09186 -0.07837 76 3PY 0.00912 -0.02574 -0.03852 0.00046 -0.00220 77 3PZ -0.07671 0.04884 -0.18071 0.15336 0.08684 78 4XX -0.00118 0.00388 -0.00492 0.00583 -0.00209 79 4YY 0.00101 0.00175 0.00246 0.00026 0.00094 80 4ZZ 0.00290 -0.00238 0.00286 -0.00483 0.00439 81 4XY -0.00481 0.00120 -0.00528 0.00379 0.00314 82 4XZ 0.00009 -0.00098 0.00004 -0.00145 0.00100 83 4YZ 0.00405 -0.00348 0.01053 -0.00725 -0.00377 84 10 C 1S 0.00940 0.00680 0.00510 0.00414 -0.00810 85 2S -0.02504 -0.02041 -0.01025 -0.01327 0.01299 86 2PX -0.01116 0.00761 -0.22408 0.04070 -0.07359 87 2PY 0.01683 -0.27349 0.00131 0.08916 0.01063 88 2PZ 0.25127 -0.02811 -0.03409 0.02520 0.03552 89 3S -0.05380 -0.00838 -0.01034 -0.02304 0.08429 90 3PX -0.00709 0.00505 -0.12031 0.01002 -0.03361 91 3PY 0.00363 -0.13030 0.01146 0.06206 0.00465 92 3PZ 0.11870 -0.02975 -0.05354 -0.01204 0.03167 93 4XX 0.00710 0.00784 -0.00684 0.00234 -0.00594 94 4YY -0.00010 -0.01247 0.00103 0.00221 -0.00397 95 4ZZ -0.00290 0.00723 0.00526 -0.00661 0.00855 96 4XY 0.00105 -0.00043 0.01478 0.00026 0.00297 97 4XZ -0.00687 0.00236 -0.00887 0.00421 -0.01224 98 4YZ -0.01500 -0.00375 0.00240 0.00217 -0.00342 99 11 C 1S -0.00940 0.00681 -0.00508 0.00413 0.00812 100 2S 0.02503 -0.02044 0.01020 -0.01325 -0.01302 101 2PX 0.01111 0.00732 0.22390 0.04080 0.07364 102 2PY 0.01708 0.27352 0.00172 -0.08918 0.01060 103 2PZ -0.25124 -0.02789 0.03406 0.02514 -0.03541 104 3S 0.05380 -0.00843 0.01029 -0.02300 -0.08435 105 3PX 0.00708 0.00487 0.12022 0.01008 0.03364 106 3PY 0.00374 0.13030 0.01160 -0.06204 0.00464 107 3PZ -0.11870 -0.02973 0.05349 -0.01208 -0.03159 108 4XX -0.00710 0.00783 0.00685 0.00234 0.00593 109 4YY 0.00013 -0.01247 -0.00106 0.00222 0.00397 110 4ZZ 0.00288 0.00725 -0.00523 -0.00661 -0.00855 111 4XY 0.00105 0.00040 0.01477 -0.00026 0.00296 112 4XZ 0.00686 0.00234 0.00888 0.00422 0.01224 113 4YZ -0.01500 0.00373 0.00241 -0.00216 -0.00341 114 12 C 1S -0.00833 0.00035 -0.00845 0.01279 0.01123 115 2S 0.02604 0.00604 0.01485 -0.02271 -0.01859 116 2PX 0.12299 -0.05691 -0.03229 -0.11189 -0.25346 117 2PY -0.05983 -0.18071 -0.00591 0.07574 0.08212 118 2PZ 0.22790 0.05059 -0.11093 0.03191 0.15064 119 3S -0.02016 -0.02513 0.06614 -0.07273 -0.06270 120 3PX 0.06024 -0.02249 -0.01283 -0.06066 -0.18263 121 3PY 0.01178 -0.04870 -0.03155 0.06347 0.04200 122 3PZ 0.09646 0.02271 -0.04931 0.03406 0.13977 123 4XX -0.00162 0.00786 -0.00023 0.01068 0.00565 124 4YY -0.00317 -0.02045 0.00092 0.00402 0.00212 125 4ZZ 0.00414 0.00965 -0.00370 -0.01062 -0.00802 126 4XY -0.00506 -0.00309 0.00190 0.00449 0.00324 127 4XZ 0.00250 0.00402 0.00743 -0.00258 0.00411 128 4YZ -0.00712 0.00307 0.00328 -0.00416 -0.00200 129 13 C 1S -0.00229 0.00341 -0.00544 -0.00924 -0.00398 130 2S -0.00625 -0.01043 0.01640 0.02030 0.01526 131 2PX -0.13526 0.00183 0.08382 -0.17591 -0.09512 132 2PY -0.01225 0.20392 0.01145 -0.02253 0.02678 133 2PZ -0.10586 0.02129 0.05971 0.20396 0.14896 134 3S 0.09089 0.00234 -0.02642 0.05384 -0.03573 135 3PX -0.01266 0.00605 0.01470 -0.11802 -0.09124 136 3PY -0.03970 0.07730 0.01984 0.00065 0.06709 137 3PZ 0.00265 0.01968 -0.00240 0.13856 0.09888 138 4XX -0.00059 0.00427 0.00065 -0.00606 -0.00990 139 4YY -0.00171 -0.00804 -0.00078 0.00364 0.00385 140 4ZZ 0.00568 0.00686 -0.00376 0.00085 0.00539 141 4XY -0.01178 -0.00302 0.00631 0.00740 -0.00494 142 4XZ 0.00537 0.00631 -0.00154 -0.00129 -0.00056 143 4YZ -0.00941 -0.00280 0.00463 -0.00371 0.01169 144 14 C 1S 0.00230 0.00340 0.00546 -0.00924 0.00399 145 2S 0.00623 -0.01039 -0.01645 0.02029 -0.01528 146 2PX 0.13529 0.00191 -0.08376 -0.17593 0.09480 147 2PY -0.01238 -0.20396 0.01117 0.02239 0.02688 148 2PZ 0.10579 0.02120 -0.05982 0.20400 -0.14868 149 3S -0.09090 0.00227 0.02637 0.05383 0.03569 150 3PX 0.01268 0.00603 -0.01463 -0.11804 0.09100 151 3PY -0.03969 -0.07735 0.01972 -0.00074 0.06716 152 3PZ -0.00271 0.01958 0.00237 0.13857 -0.09863 153 4XX 0.00059 0.00428 -0.00063 -0.00606 0.00990 154 4YY 0.00173 -0.00805 0.00075 0.00364 -0.00386 155 4ZZ -0.00569 0.00686 0.00377 0.00086 -0.00537 156 4XY -0.01178 0.00300 0.00632 -0.00740 -0.00496 157 4XZ -0.00538 0.00631 0.00156 -0.00129 0.00056 158 4YZ -0.00940 0.00278 0.00463 0.00371 0.01170 159 15 C 1S 0.00833 0.00033 0.00845 0.01280 -0.01123 160 2S -0.02604 0.00607 -0.01484 -0.02271 0.01857 161 2PX -0.12298 -0.05690 0.03232 -0.11197 0.25354 162 2PY -0.05956 0.18070 -0.00565 -0.07575 0.08216 163 2PZ -0.22798 0.05057 0.11100 0.03190 -0.15060 164 3S 0.02014 -0.02497 -0.06617 -0.07276 0.06278 165 3PX -0.06022 -0.02252 0.01284 -0.06073 0.18265 166 3PY 0.01189 0.04876 -0.03149 -0.06351 0.04210 167 3PZ -0.09646 0.02267 0.04929 0.03405 -0.13978 168 4XX 0.00161 0.00786 0.00024 0.01067 -0.00563 169 4YY 0.00318 -0.02045 -0.00096 0.00402 -0.00212 170 4ZZ -0.00414 0.00964 0.00373 -0.01061 0.00801 171 4XY -0.00506 0.00307 0.00191 -0.00448 0.00324 172 4XZ -0.00251 0.00403 -0.00743 -0.00258 -0.00412 173 4YZ -0.00711 -0.00310 0.00327 0.00418 -0.00201 174 16 H 1S 0.03624 0.06327 -0.15127 0.01263 -0.06464 175 2S 0.05761 0.06757 -0.11574 0.04603 -0.12299 176 17 H 1S -0.11846 0.04248 -0.08714 -0.03959 -0.08508 177 2S -0.12353 0.05005 -0.10043 -0.03004 -0.09849 178 18 H 1S -0.03583 -0.15287 0.00831 0.03600 0.02013 179 2S -0.05540 -0.16916 0.00732 0.04507 0.05096 180 19 H 1S 0.11542 0.06718 -0.05882 -0.03021 -0.02965 181 2S 0.14339 0.07835 -0.07745 -0.03505 -0.04919 182 20 H 1S -0.11541 0.06708 0.05897 -0.03020 0.02964 183 2S -0.14338 0.07822 0.07763 -0.03504 0.04919 184 21 H 1S 0.03582 -0.15286 -0.00860 0.03600 -0.02014 185 2S 0.05538 -0.16916 -0.00766 0.04507 -0.05096 186 22 H 1S -0.03629 0.06304 0.15128 0.01268 0.06463 187 2S -0.05766 0.06746 0.11578 0.04606 0.12293 188 23 H 1S 0.11851 0.04236 0.08728 -0.03956 0.08508 189 2S 0.12359 0.04990 0.10061 -0.03001 0.09852 41 42 43 44 45 O V V V V Eigenvalues -- -0.18388 0.00073 0.01775 0.08053 0.10705 1 1 C 1S 0.00710 -0.00103 0.00001 0.05938 0.04107 2 2S -0.02011 -0.00542 -0.00003 -0.10576 -0.05732 3 2PX 0.06794 -0.00192 0.00001 -0.08480 -0.06603 4 2PY 0.00001 0.00000 0.09635 0.00002 0.00041 5 2PZ -0.02480 0.01847 0.00001 -0.19352 -0.14968 6 3S -0.02807 0.04111 -0.00006 -0.81326 -0.68525 7 3PX 0.00481 0.00375 -0.00001 -0.20953 -0.14998 8 3PY 0.00002 0.00002 0.17167 0.00004 0.00096 9 3PZ 0.05080 0.02695 -0.00001 -0.46185 -0.39349 10 4XX 0.01733 -0.00086 0.00000 0.00999 0.00288 11 4YY -0.00142 0.00404 0.00000 0.00025 -0.00462 12 4ZZ -0.01573 -0.00309 0.00000 0.00732 0.00790 13 4XY -0.00001 0.00000 0.01259 0.00000 0.00002 14 4XZ -0.00342 -0.00047 0.00000 -0.00993 -0.00573 15 4YZ 0.00001 0.00001 -0.00399 0.00000 0.00002 16 2 C 1S 0.01745 0.01216 -0.05086 0.01345 -0.00941 17 2S -0.03014 -0.03390 0.10480 -0.03751 -0.00243 18 2PX 0.20574 0.18567 -0.19859 0.00458 -0.09203 19 2PY -0.06886 -0.02696 0.07516 -0.03203 0.06627 20 2PZ -0.17371 -0.11093 0.19158 0.03908 -0.14810 21 3S -0.12669 -0.01979 0.28743 -0.15214 0.34064 22 3PX 0.12525 0.25878 -0.26947 0.06632 -0.19309 23 3PY -0.07525 -0.01030 0.26146 -0.05902 0.16225 24 3PZ -0.14068 -0.10475 0.11114 0.10026 -0.33544 25 4XX -0.00647 0.00430 -0.00569 0.00223 0.00590 26 4YY -0.00031 -0.00072 -0.00299 0.00003 -0.00770 27 4ZZ 0.00907 0.00411 -0.00518 0.00180 -0.00164 28 4XY -0.00979 -0.01635 -0.00935 -0.00052 0.00540 29 4XZ 0.00419 -0.01561 -0.00621 -0.00103 0.00491 30 4YZ 0.01166 0.01161 0.00718 -0.00336 0.01752 31 3 C 1S 0.01746 0.01213 0.05087 0.01344 -0.00943 32 2S -0.03016 -0.03384 -0.10485 -0.03748 -0.00243 33 2PX 0.20563 0.18542 0.19876 0.00454 -0.09253 34 2PY 0.06895 0.02696 0.07523 0.03200 -0.06611 35 2PZ -0.17348 -0.11065 -0.19156 0.03913 -0.14812 36 3S -0.12668 -0.01955 -0.28752 -0.15212 0.34123 37 3PX 0.12513 0.25846 0.26970 0.06617 -0.19385 38 3PY 0.07529 0.01028 0.26152 0.05888 -0.16161 39 3PZ -0.14052 -0.10449 -0.11103 0.10026 -0.33560 40 4XX -0.00646 0.00431 0.00569 0.00223 0.00590 41 4YY -0.00031 -0.00072 0.00298 0.00002 -0.00771 42 4ZZ 0.00906 0.00409 0.00519 0.00180 -0.00165 43 4XY 0.00980 0.01637 -0.00934 0.00052 -0.00537 44 4XZ 0.00418 -0.01560 0.00620 -0.00103 0.00492 45 4YZ -0.01168 -0.01163 0.00718 0.00335 -0.01752 46 4 H 1S 0.08512 -0.00078 0.00000 0.04155 0.03566 47 2S 0.14181 0.00787 0.00005 0.45517 0.34862 48 5 H 1S -0.07140 -0.01647 0.00000 0.04042 0.04854 49 2S -0.13463 -0.08377 0.00004 0.85700 0.76470 50 6 H 1S 0.00370 -0.02725 -0.04784 0.00988 -0.05371 51 2S 0.04097 -0.06525 -0.36560 0.28074 -0.72955 52 7 H 1S 0.00360 -0.02732 0.04786 0.00987 -0.05365 53 2S 0.04082 -0.06551 0.36566 0.28058 -0.72955 54 8 O 1S -0.00655 0.01033 -0.02214 0.01236 -0.01327 55 2S 0.00526 -0.01805 0.04550 -0.03257 0.02453 56 2PX -0.18248 0.00075 -0.09990 0.01276 -0.08399 57 2PY -0.01585 -0.02188 0.03225 -0.01656 0.03242 58 2PZ 0.19913 0.09635 0.07160 -0.00394 -0.02190 59 3S 0.07249 -0.11116 0.17585 -0.11010 0.14730 60 3PX -0.15817 0.00805 -0.08836 0.03404 -0.09971 61 3PY -0.00394 -0.04217 0.03148 -0.07067 0.06740 62 3PZ 0.15766 0.11451 0.08187 0.02848 -0.00720 63 4XX -0.00467 -0.00060 -0.01655 -0.00367 -0.00400 64 4YY -0.00360 0.00042 -0.00023 -0.00127 -0.00241 65 4ZZ -0.00189 0.00696 0.00277 0.00116 -0.00098 66 4XY -0.00659 0.00141 -0.00223 0.00034 0.00354 67 4XZ 0.00027 -0.00164 -0.00179 -0.01061 -0.00419 68 4YZ 0.00263 -0.00117 0.00209 -0.00273 -0.00300 69 9 O 1S -0.00654 0.01033 0.02215 0.01236 -0.01312 70 2S 0.00525 -0.01807 -0.04553 -0.03256 0.02431 71 2PX -0.18260 0.00068 0.09995 0.01273 -0.08419 72 2PY 0.01583 0.02185 0.03228 0.01656 -0.03219 73 2PZ 0.19931 0.09644 -0.07155 -0.00393 -0.02199 74 3S 0.07241 -0.11122 -0.17596 -0.11004 0.14568 75 3PX -0.15827 0.00798 0.08841 0.03401 -0.09999 76 3PY 0.00394 0.04216 0.03155 0.07069 -0.06692 77 3PZ 0.15781 0.11463 -0.08180 0.02855 -0.00734 78 4XX -0.00467 -0.00061 0.01655 -0.00368 -0.00395 79 4YY -0.00360 0.00041 0.00023 -0.00128 -0.00239 80 4ZZ -0.00188 0.00697 -0.00277 0.00116 -0.00092 81 4XY 0.00659 -0.00140 -0.00223 -0.00033 -0.00354 82 4XZ 0.00028 -0.00164 0.00179 -0.01061 -0.00417 83 4YZ -0.00263 0.00116 0.00209 0.00272 0.00300 84 10 C 1S -0.01203 0.01465 -0.01792 0.05153 0.00794 85 2S 0.02636 -0.02481 0.03458 -0.07535 -0.00395 86 2PX -0.01772 0.01043 -0.02751 -0.10268 -0.10061 87 2PY 0.00891 -0.01825 -0.03102 0.05148 0.02424 88 2PZ -0.04952 0.01907 -0.06194 -0.08199 0.01943 89 3S 0.04365 -0.14745 0.17724 -0.70372 -0.22442 90 3PX -0.01546 0.01411 -0.05650 -0.19522 -0.21435 91 3PY 0.00392 0.01415 -0.05443 0.18425 0.14200 92 3PZ -0.04324 0.02021 -0.06258 -0.15155 0.10135 93 4XX -0.00154 -0.00610 -0.00269 0.01093 -0.00018 94 4YY 0.00247 -0.00555 0.00060 -0.00340 -0.00088 95 4ZZ -0.00328 0.01483 0.00025 0.00201 -0.00131 96 4XY -0.00015 -0.00606 0.00139 -0.00359 -0.00205 97 4XZ 0.00309 -0.01387 0.00163 0.00073 0.00196 98 4YZ 0.00107 -0.00284 0.00267 -0.00711 0.00865 99 11 C 1S -0.01202 0.01462 0.01793 0.05156 0.00800 100 2S 0.02634 -0.02477 -0.03461 -0.07538 -0.00396 101 2PX -0.01756 0.01042 0.02748 -0.10278 -0.10077 102 2PY -0.00883 0.01822 -0.03106 -0.05143 -0.02440 103 2PZ -0.04953 0.01906 0.06189 -0.08211 0.01930 104 3S 0.04352 -0.14726 -0.17741 -0.70416 -0.22571 105 3PX -0.01537 0.01409 0.05646 -0.19546 -0.21484 106 3PY -0.00385 -0.01419 -0.05452 -0.18411 -0.14226 107 3PZ -0.04324 0.02020 0.06249 -0.15194 0.10109 108 4XX -0.00154 -0.00610 0.00269 0.01094 -0.00018 109 4YY 0.00248 -0.00556 -0.00061 -0.00341 -0.00087 110 4ZZ -0.00330 0.01484 -0.00023 0.00202 -0.00131 111 4XY 0.00016 0.00607 0.00139 0.00359 0.00205 112 4XZ 0.00311 -0.01387 -0.00164 0.00074 0.00194 113 4YZ -0.00107 0.00282 0.00267 0.00710 -0.00865 114 12 C 1S -0.00396 -0.03019 0.00624 0.02367 -0.04327 115 2S 0.01944 0.04867 -0.03741 -0.04802 0.06350 116 2PX -0.05482 0.28154 0.00290 -0.00676 0.05150 117 2PY 0.01082 -0.10502 0.01531 -0.07195 0.07497 118 2PZ 0.03163 -0.18271 0.00816 0.00454 -0.01305 119 3S -0.04640 0.24690 0.11672 -0.26044 0.60215 120 3PX -0.01764 0.38315 -0.00920 -0.01947 0.16875 121 3PY 0.04389 -0.13121 -0.03242 -0.17686 0.22726 122 3PZ 0.05076 -0.22332 0.04307 0.05096 0.05726 123 4XX -0.01183 -0.00133 0.02179 -0.00082 -0.00393 124 4YY 0.00224 -0.00136 -0.00320 0.00838 -0.00760 125 4ZZ 0.00619 -0.00797 -0.01499 -0.00274 0.00146 126 4XY 0.00185 0.00563 -0.00053 0.00219 0.00102 127 4XZ 0.00693 0.00497 -0.01098 -0.00660 -0.00195 128 4YZ -0.00023 -0.00439 0.00076 -0.00393 -0.00101 129 13 C 1S -0.00456 0.00373 -0.00321 0.02125 -0.01240 130 2S 0.01475 0.00404 0.00978 -0.04979 0.00882 131 2PX 0.18149 -0.08194 -0.23064 0.03829 -0.07396 132 2PY -0.01870 0.02887 0.00037 -0.03247 0.04726 133 2PZ -0.13876 0.08997 0.19059 0.01482 -0.06609 134 3S 0.04375 -0.06142 -0.03942 -0.22483 0.31311 135 3PX 0.15153 -0.13791 -0.35173 0.08766 -0.14573 136 3PY -0.00027 0.01249 0.04970 -0.05465 0.07733 137 3PZ -0.10951 0.13759 0.21723 0.06469 -0.12256 138 4XX -0.00381 0.01460 0.00099 -0.00093 0.00349 139 4YY 0.00220 -0.00275 -0.00168 -0.00395 -0.00227 140 4ZZ 0.00319 -0.00824 -0.00074 0.00495 -0.00277 141 4XY -0.00567 0.00625 -0.01260 -0.00460 0.00561 142 4XZ 0.00079 0.00682 -0.00088 0.00211 -0.00100 143 4YZ 0.00699 -0.01321 0.01084 -0.00540 0.00610 144 14 C 1S -0.00455 0.00374 0.00322 0.02124 -0.01237 145 2S 0.01471 0.00403 -0.00979 -0.04977 0.00875 146 2PX 0.18165 -0.08210 0.23055 0.03824 -0.07399 147 2PY 0.01884 -0.02894 0.00047 0.03243 -0.04722 148 2PZ -0.13901 0.09005 -0.19052 0.01489 -0.06618 149 3S 0.04380 -0.06147 0.03931 -0.22480 0.31296 150 3PX 0.15171 -0.13811 0.35159 0.08755 -0.14571 151 3PY 0.00045 -0.01261 0.04981 0.05456 -0.07707 152 3PZ -0.10971 0.13771 -0.21707 0.06476 -0.12273 153 4XX -0.00379 0.01460 -0.00098 -0.00093 0.00348 154 4YY 0.00220 -0.00277 0.00166 -0.00396 -0.00224 155 4ZZ 0.00317 -0.00822 0.00075 0.00495 -0.00278 156 4XY 0.00566 -0.00625 -0.01261 0.00460 -0.00561 157 4XZ 0.00079 0.00682 0.00088 0.00211 -0.00102 158 4YZ -0.00697 0.01320 0.01085 0.00539 -0.00610 159 15 C 1S -0.00398 -0.03019 -0.00626 0.02367 -0.04327 160 2S 0.01948 0.04866 0.03743 -0.04802 0.06347 161 2PX -0.05441 0.28153 -0.00265 -0.00670 0.05127 162 2PY -0.01071 0.10504 0.01542 0.07193 -0.07527 163 2PZ 0.03142 -0.18258 -0.00829 0.00457 -0.01301 164 3S -0.04630 0.24701 -0.11651 -0.26031 0.60245 165 3PX -0.01736 0.38312 0.00951 -0.01940 0.16814 166 3PY -0.04389 0.13123 -0.03224 0.17683 -0.22812 167 3PZ 0.05051 -0.22314 -0.04335 0.05108 0.05699 168 4XX -0.01185 -0.00132 -0.02180 -0.00081 -0.00393 169 4YY 0.00224 -0.00136 0.00320 0.00837 -0.00761 170 4ZZ 0.00620 -0.00797 0.01499 -0.00274 0.00147 171 4XY -0.00184 -0.00563 -0.00053 -0.00218 -0.00100 172 4XZ 0.00692 0.00495 0.01099 -0.00660 -0.00196 173 4YZ 0.00022 0.00439 0.00075 0.00395 0.00099 174 16 H 1S -0.00197 -0.02786 -0.01084 0.04178 0.01069 175 2S 0.01966 -0.03953 -0.02209 0.66038 0.31596 176 17 H 1S -0.01855 0.06300 0.01143 0.01101 -0.02085 177 2S -0.04711 0.21221 0.10046 0.30775 -0.21534 178 18 H 1S 0.01130 -0.00474 -0.01068 0.03020 -0.02215 179 2S 0.00868 -0.03961 -0.02186 0.42941 -0.59336 180 19 H 1S -0.00787 0.03011 -0.00453 0.02666 -0.01575 181 2S -0.01335 0.08532 -0.05737 0.33442 -0.44878 182 20 H 1S -0.00781 0.03010 0.00455 0.02665 -0.01579 183 2S -0.01326 0.08529 0.05746 0.33432 -0.44882 184 21 H 1S 0.01129 -0.00476 0.01069 0.03020 -0.02221 185 2S 0.00858 -0.03970 0.02188 0.42933 -0.59432 186 22 H 1S -0.00185 -0.02787 0.01084 0.04179 0.01066 187 2S 0.01984 -0.03956 0.02217 0.66083 0.31680 188 23 H 1S -0.01842 0.06299 -0.01138 0.01100 -0.02094 189 2S -0.04694 0.21226 -0.10024 0.30767 -0.21579 46 47 48 49 50 V V V V V Eigenvalues -- 0.11392 0.12100 0.12598 0.13278 0.14451 1 1 C 1S -0.00005 0.01469 -0.00011 -0.04310 -0.00011 2 2S 0.00009 -0.04615 0.00018 0.07879 0.00018 3 2PX 0.00013 -0.09810 0.00002 0.02244 0.00036 4 2PY 0.43296 0.00018 -0.01785 -0.00009 0.01987 5 2PZ 0.00018 0.02304 0.00008 0.01499 -0.00015 6 3S 0.00087 -0.19973 0.00146 0.57862 0.00168 7 3PX 0.00032 -0.34859 -0.00008 0.00168 0.00090 8 3PY 1.04280 0.00047 -0.09205 -0.00014 0.03439 9 3PZ 0.00048 0.07452 0.00022 0.02621 -0.00040 10 4XX 0.00000 0.00427 0.00000 0.00280 -0.00001 11 4YY -0.00001 -0.00065 -0.00002 -0.01276 0.00000 12 4ZZ 0.00000 -0.00127 0.00000 0.00092 -0.00001 13 4XY 0.02225 0.00001 -0.00774 0.00001 0.00158 14 4XZ 0.00001 -0.00676 0.00000 -0.00160 0.00000 15 4YZ 0.02399 0.00001 0.00035 0.00000 -0.00671 16 2 C 1S -0.01370 -0.00076 0.05642 0.00397 0.02131 17 2S 0.04374 -0.02130 -0.10856 -0.02715 -0.02797 18 2PX 0.19178 0.03720 0.17139 -0.12133 -0.14899 19 2PY 0.07819 0.00645 -0.05233 0.04457 0.00456 20 2PZ 0.02165 0.04365 -0.08169 -0.19490 0.20572 21 3S 0.00078 0.03930 -0.62189 0.18371 -0.42891 22 3PX 0.29888 0.07573 0.44334 -0.33694 -0.15863 23 3PY 0.23061 0.00277 -0.04891 0.09251 -0.07088 24 3PZ -0.00355 0.09959 0.11486 -0.39124 0.56194 25 4XX -0.00135 -0.00568 0.00783 0.00482 0.00316 26 4YY 0.00824 -0.00155 0.00627 -0.01015 0.00608 27 4ZZ -0.00395 0.00547 0.00576 0.00227 -0.00463 28 4XY 0.01102 -0.00251 0.00547 0.01727 -0.00493 29 4XZ -0.00591 -0.00513 -0.00372 0.00606 0.00874 30 4YZ 0.00256 -0.01027 0.00003 0.01976 0.00823 31 3 C 1S 0.01374 -0.00072 -0.05641 0.00419 -0.02140 32 2S -0.04376 -0.02138 0.10845 -0.02755 0.02812 33 2PX -0.19179 0.03709 -0.17175 -0.12092 0.14907 34 2PY 0.07836 -0.00639 -0.05245 -0.04435 0.00438 35 2PZ -0.02149 0.04364 0.08122 -0.19483 -0.20595 36 3S -0.00162 0.03896 0.62215 0.18077 0.43053 37 3PX -0.29888 0.07568 -0.44429 -0.33546 0.15853 38 3PY 0.23101 -0.00252 -0.04896 -0.09221 -0.07143 39 3PZ 0.00400 0.09980 -0.11575 -0.39000 -0.56249 40 4XX 0.00134 -0.00567 -0.00783 0.00485 -0.00316 41 4YY -0.00823 -0.00156 -0.00630 -0.01010 -0.00608 42 4ZZ 0.00396 0.00548 -0.00575 0.00227 0.00462 43 4XY 0.01101 0.00252 0.00540 -0.01729 -0.00493 44 4XZ 0.00592 -0.00513 0.00374 0.00606 -0.00876 45 4YZ 0.00257 0.01027 -0.00001 -0.01978 0.00820 46 4 H 1S -0.00003 0.02209 0.00001 0.01547 -0.00007 47 2S -0.00056 0.52607 -0.00054 -0.27048 -0.00214 48 5 H 1S -0.00003 -0.00290 -0.00002 0.00223 -0.00004 49 2S -0.00082 -0.06743 -0.00099 -0.30539 -0.00019 50 6 H 1S -0.04501 0.02734 0.02247 -0.06353 0.00312 51 2S -0.18962 0.14297 0.55131 -0.66896 0.66908 52 7 H 1S 0.04505 0.02738 -0.02262 -0.06345 -0.00320 53 2S 0.19080 0.14356 -0.55246 -0.66594 -0.67118 54 8 O 1S -0.07604 0.01468 0.00051 -0.02377 -0.00091 55 2S 0.10873 -0.02765 -0.00815 0.05225 -0.00500 56 2PX 0.10764 0.05903 0.02798 -0.13352 -0.01894 57 2PY 0.11963 -0.04726 -0.03579 0.02692 -0.02976 58 2PZ 0.06619 0.00095 -0.03192 -0.09911 0.08004 59 3S 0.88474 -0.17479 0.05587 0.24633 0.04621 60 3PX 0.16151 0.09895 -0.00201 -0.22425 -0.04689 61 3PY 0.25974 -0.08076 -0.00756 0.06568 0.00353 62 3PZ 0.10419 0.00228 -0.06857 -0.15247 0.11384 63 4XX -0.03187 0.00398 0.00899 -0.00293 -0.00463 64 4YY -0.01264 -0.00054 -0.00475 -0.00124 -0.00416 65 4ZZ -0.03539 0.00482 -0.00465 -0.00102 0.00616 66 4XY 0.00066 -0.00353 -0.00320 0.00325 -0.00326 67 4XZ -0.01106 -0.00575 0.00501 0.00129 0.00229 68 4YZ 0.00188 0.00290 -0.00217 0.00102 -0.00014 69 9 O 1S 0.07603 0.01474 -0.00056 -0.02380 0.00094 70 2S -0.10869 -0.02773 0.00824 0.05226 0.00499 71 2PX -0.10762 0.05893 -0.02830 -0.13340 0.01885 72 2PY 0.11966 0.04736 -0.03581 -0.02676 -0.02967 73 2PZ -0.06623 0.00090 0.03153 -0.09902 -0.07998 74 3S -0.88456 -0.17547 -0.05543 0.24704 -0.04665 75 3PX -0.16156 0.09879 0.00139 -0.22426 0.04666 76 3PY 0.25980 0.08095 -0.00759 -0.06573 0.00361 77 3PZ -0.10428 0.00218 0.06799 -0.15243 -0.11366 78 4XX 0.03187 0.00400 -0.00899 -0.00292 0.00466 79 4YY 0.01264 -0.00052 0.00475 -0.00127 0.00418 80 4ZZ 0.03538 0.00485 0.00464 -0.00105 -0.00613 81 4XY 0.00066 0.00354 -0.00321 -0.00323 -0.00329 82 4XZ 0.01107 -0.00574 -0.00500 0.00130 -0.00227 83 4YZ 0.00186 -0.00290 -0.00218 -0.00101 -0.00013 84 10 C 1S -0.01777 0.02314 0.00008 0.03086 0.00120 85 2S 0.00102 -0.02355 -0.01642 -0.03833 -0.02018 86 2PX 0.04851 0.12687 -0.01353 0.13196 0.03708 87 2PY -0.01307 0.03620 -0.09472 0.05377 -0.02942 88 2PZ 0.02591 -0.14565 0.00781 -0.06925 0.04423 89 3S 0.38188 -0.46542 0.11659 -0.52129 0.10306 90 3PX 0.16405 0.35182 -0.06039 0.34913 0.13688 91 3PY 0.01231 0.17265 -0.16542 0.14202 0.13976 92 3PZ 0.01018 -0.36976 -0.01713 -0.17234 0.08205 93 4XX -0.00190 0.00575 0.00079 0.00083 -0.00718 94 4YY -0.00218 0.00072 0.00944 0.00112 0.00368 95 4ZZ -0.00266 -0.00179 -0.01318 0.00381 0.00037 96 4XY -0.00156 0.01242 0.00480 0.00259 -0.00206 97 4XZ 0.00160 -0.01252 0.00907 0.00072 -0.00761 98 4YZ -0.00068 -0.00386 0.00213 -0.00434 -0.00041 99 11 C 1S 0.01772 0.02317 0.00002 0.03085 -0.00108 100 2S -0.00098 -0.02357 0.01628 -0.03840 0.02005 101 2PX -0.04833 0.12687 0.01408 0.13202 -0.03681 102 2PY -0.01294 -0.03604 -0.09485 -0.05335 -0.02962 103 2PZ -0.02587 -0.14572 -0.00821 -0.06915 -0.04455 104 3S -0.38071 -0.46596 -0.11807 -0.52054 -0.10521 105 3PX -0.16371 0.35183 0.06182 0.34928 -0.13616 106 3PY 0.01289 -0.17221 -0.16580 -0.14164 0.13919 107 3PZ -0.01028 -0.36995 0.01600 -0.17218 -0.08259 108 4XX 0.00190 0.00576 -0.00077 0.00082 0.00719 109 4YY 0.00218 0.00073 -0.00945 0.00115 -0.00367 110 4ZZ 0.00266 -0.00179 0.01318 0.00378 -0.00036 111 4XY -0.00155 -0.01241 0.00479 -0.00260 -0.00208 112 4XZ -0.00160 -0.01253 -0.00907 0.00073 0.00761 113 4YZ -0.00067 0.00387 0.00213 0.00433 -0.00041 114 12 C 1S -0.00049 -0.00014 -0.00221 0.01030 0.04921 115 2S 0.00349 -0.00871 0.01176 -0.02379 -0.06802 116 2PX -0.00558 -0.04243 0.19748 -0.00011 -0.14977 117 2PY -0.03370 0.07537 -0.16600 -0.03883 -0.13497 118 2PZ -0.00353 -0.01640 -0.10577 0.02386 0.08595 119 3S -0.02292 0.05959 -0.11451 -0.11911 -0.86223 120 3PX 0.05975 -0.08355 0.29370 -0.09080 -0.31423 121 3PY -0.11773 0.17243 -0.42608 -0.07988 -0.43366 122 3PZ 0.04751 0.06966 -0.13846 0.16437 0.05138 123 4XX -0.00290 0.00493 0.00620 -0.00140 0.00492 124 4YY 0.00087 -0.00814 0.00502 0.01021 -0.00018 125 4ZZ 0.00151 0.00113 -0.01371 -0.00737 0.00824 126 4XY 0.00220 -0.01159 0.01126 -0.00402 -0.00341 127 4XZ 0.00320 0.00461 0.00436 -0.00033 -0.00912 128 4YZ 0.00008 -0.00089 -0.00993 0.00516 -0.00142 129 13 C 1S -0.00413 -0.03494 -0.01110 0.02235 0.02788 130 2S 0.01517 0.04999 0.03042 -0.05151 -0.05183 131 2PX 0.07007 -0.04697 -0.13774 0.04268 0.09716 132 2PY 0.00075 0.04875 -0.03654 -0.02927 -0.05048 133 2PZ -0.05101 -0.10407 0.18537 0.05410 0.00104 134 3S 0.01688 0.55633 -0.06329 -0.27836 -0.57289 135 3PX 0.08396 -0.11670 -0.23776 0.10975 0.33568 136 3PY 0.01718 0.19430 0.01574 -0.09744 0.06623 137 3PZ -0.07502 -0.20703 0.30887 0.12296 0.08982 138 4XX -0.00094 -0.00630 0.00910 0.00576 -0.00389 139 4YY -0.00025 0.00443 -0.01000 -0.00434 -0.00481 140 4ZZ 0.00144 -0.00541 -0.00438 -0.00074 0.00645 141 4XY 0.00317 0.00633 -0.00756 -0.00920 0.00275 142 4XZ 0.00273 -0.00424 0.00421 0.00013 -0.00280 143 4YZ -0.00277 0.01038 0.00397 -0.00227 -0.00036 144 14 C 1S 0.00418 -0.03493 0.01115 0.02236 -0.02784 145 2S -0.01524 0.05000 -0.03057 -0.05153 0.05177 146 2PX -0.06988 -0.04710 0.13793 0.04244 -0.09707 147 2PY 0.00087 -0.04861 -0.03630 0.02944 -0.05039 148 2PZ 0.05124 -0.10397 -0.18523 0.05469 -0.00113 149 3S -0.01797 0.55617 0.06258 -0.27958 0.57237 150 3PX -0.08353 -0.11693 0.23827 0.10971 -0.33550 151 3PY 0.01745 -0.19401 0.01621 0.09718 0.06662 152 3PZ 0.07547 -0.20698 -0.30848 0.12417 -0.08973 153 4XX 0.00094 -0.00629 -0.00910 0.00578 0.00389 154 4YY 0.00025 0.00444 0.00999 -0.00439 0.00481 155 4ZZ -0.00144 -0.00543 0.00438 -0.00073 -0.00644 156 4XY 0.00319 -0.00632 -0.00752 0.00922 0.00276 157 4XZ -0.00273 -0.00425 -0.00422 0.00014 0.00280 158 4YZ -0.00275 -0.01038 0.00398 0.00225 -0.00036 159 15 C 1S 0.00061 -0.00014 0.00232 0.01038 -0.04922 160 2S -0.00365 -0.00870 -0.01195 -0.02387 0.06800 161 2PX 0.00545 -0.04236 -0.19769 0.00024 0.14966 162 2PY -0.03348 -0.07524 -0.16590 0.03960 -0.13493 163 2PZ 0.00355 -0.01650 0.10571 0.02376 -0.08601 164 3S 0.02118 0.05942 0.11305 -0.12115 0.86252 165 3PX -0.06024 -0.08356 -0.29451 -0.09043 0.31371 166 3PY -0.11708 -0.17226 -0.42583 0.08195 -0.43374 167 3PZ -0.04785 0.06935 0.13863 0.16410 -0.05132 168 4XX 0.00291 0.00494 -0.00618 -0.00137 -0.00493 169 4YY -0.00084 -0.00814 -0.00497 0.01024 0.00020 170 4ZZ -0.00151 0.00112 0.01367 -0.00740 -0.00826 171 4XY 0.00220 0.01158 0.01129 0.00400 -0.00340 172 4XZ -0.00320 0.00462 -0.00435 -0.00033 0.00911 173 4YZ 0.00008 0.00088 -0.00996 -0.00511 -0.00142 174 16 H 1S -0.00048 -0.03314 0.02159 -0.01123 -0.03048 175 2S -0.27607 -0.16490 -0.00162 -0.10847 -0.20835 176 17 H 1S 0.00813 0.06616 0.05453 0.02675 -0.03307 177 2S 0.03637 0.92692 0.27261 0.74615 -0.09079 178 18 H 1S 0.00393 -0.02848 0.04214 0.03292 0.00059 179 2S 0.14166 -0.26384 0.54470 0.27250 0.92216 180 19 H 1S 0.01262 -0.05186 0.00124 0.02788 -0.00130 181 2S -0.00245 -0.72340 0.13615 0.44912 0.50769 182 20 H 1S -0.01255 -0.05186 -0.00120 0.02787 0.00134 183 2S 0.00397 -0.72320 -0.13476 0.45052 -0.50713 184 21 H 1S -0.00385 -0.02844 -0.04203 0.03307 -0.00056 185 2S -0.14002 -0.26349 -0.54328 0.27601 -0.92200 186 22 H 1S 0.00048 -0.03314 -0.02163 -0.01122 0.03050 187 2S 0.27527 -0.16466 0.00096 -0.10902 0.20889 188 23 H 1S -0.00814 0.06616 -0.05440 0.02686 0.03312 189 2S -0.03652 0.92678 -0.26962 0.74694 0.09304 51 52 53 54 55 V V V V V Eigenvalues -- 0.14639 0.16446 0.16839 0.17584 0.19158 1 1 C 1S 0.07716 -0.06211 0.07423 -0.00004 -0.00032 2 2S -0.11737 0.10698 -0.12214 0.00006 0.00056 3 2PX -0.28346 -0.30355 0.17963 -0.00006 -0.00027 4 2PY -0.00004 0.00014 0.00005 -0.15172 -0.06057 5 2PZ 0.18178 -0.00522 0.01873 -0.00001 -0.00074 6 3S -1.16992 0.57878 -0.91356 0.00043 0.00394 7 3PX -0.73238 -0.83651 0.54135 -0.00022 -0.00099 8 3PY -0.00010 0.00030 0.00010 -0.24404 -0.06564 9 3PZ 0.45697 -0.03842 0.11052 -0.00002 -0.00228 10 4XX 0.01254 -0.00292 -0.00446 0.00000 0.00003 11 4YY -0.00231 -0.00383 0.01987 0.00000 -0.00008 12 4ZZ 0.00640 -0.00058 -0.00851 -0.00001 0.00005 13 4XY 0.00000 0.00001 0.00000 -0.01054 -0.00318 14 4XZ 0.00293 -0.02107 0.01074 -0.00001 -0.00006 15 4YZ -0.00001 0.00001 0.00001 -0.00410 0.00304 16 2 C 1S 0.03450 -0.05659 -0.01790 -0.03439 -0.05026 17 2S -0.07205 0.09102 0.04384 0.05083 0.07183 18 2PX -0.07559 0.05500 0.06634 -0.01818 0.03743 19 2PY -0.06207 0.11920 0.06979 -0.02966 0.00215 20 2PZ -0.03743 0.01810 0.06603 -0.10775 -0.14090 21 3S -0.45678 0.93067 0.09911 0.49502 0.83463 22 3PX -0.11094 0.18744 0.12488 -0.19038 -0.07262 23 3PY -0.22046 0.47404 -0.00509 0.07855 -0.04841 24 3PZ -0.05247 0.02253 0.12803 -0.40408 -0.39401 25 4XX 0.00514 -0.00988 -0.00519 -0.00031 -0.00432 26 4YY -0.00732 0.01046 -0.00221 -0.01474 -0.00934 27 4ZZ 0.00441 -0.00382 0.00293 0.00162 0.00093 28 4XY 0.00810 -0.00083 -0.01024 -0.00256 0.00070 29 4XZ 0.00847 -0.01377 -0.00498 -0.00273 -0.00671 30 4YZ 0.00352 -0.00839 -0.01301 -0.00601 -0.00733 31 3 C 1S 0.03445 -0.05659 -0.01794 0.03434 0.05058 32 2S -0.07197 0.09100 0.04390 -0.05074 -0.07238 33 2PX -0.07524 0.05493 0.06615 0.01822 -0.03771 34 2PY 0.06207 -0.11919 -0.06984 -0.02979 0.00303 35 2PZ -0.03788 0.01807 0.06606 0.10776 0.14117 36 3S -0.45585 0.93094 0.09949 -0.49434 -0.83988 37 3PX -0.11061 0.18745 0.12449 0.19048 0.07233 38 3PY 0.22018 -0.47388 0.00493 0.07803 -0.04624 39 3PZ -0.05368 0.02245 0.12803 0.40419 0.39433 40 4XX 0.00513 -0.00987 -0.00520 0.00030 0.00431 41 4YY -0.00733 0.01045 -0.00223 0.01475 0.00937 42 4ZZ 0.00441 -0.00382 0.00293 -0.00162 -0.00090 43 4XY -0.00812 0.00084 0.01024 -0.00256 0.00064 44 4XZ 0.00845 -0.01376 -0.00497 0.00272 0.00670 45 4YZ -0.00351 0.00839 0.01301 -0.00600 -0.00737 46 4 H 1S 0.07502 0.01850 -0.03595 0.00001 0.00010 47 2S 1.71934 0.63622 -0.14411 0.00000 -0.00192 48 5 H 1S 0.02855 -0.01660 -0.02125 -0.00001 0.00019 49 2S -0.11520 -0.51968 0.47326 -0.00035 0.00063 50 6 H 1S 0.00220 -0.01554 0.04972 -0.01671 -0.02513 51 2S 0.30808 -0.73113 0.11084 -0.61262 -0.73601 52 7 H 1S 0.00218 -0.01553 0.04972 0.01671 0.02501 53 2S 0.30644 -0.73105 0.11045 0.61209 0.74097 54 8 O 1S -0.03335 0.06782 -0.01610 0.01224 0.00278 55 2S 0.04551 -0.08969 0.01456 0.00153 -0.00031 56 2PX -0.03720 0.07721 0.10236 -0.05600 -0.01865 57 2PY 0.05068 -0.17666 0.09872 -0.03930 0.02142 58 2PZ -0.06975 0.03759 0.11582 -0.01242 -0.05129 59 3S 0.39181 -0.89189 0.24904 -0.24902 -0.06126 60 3PX -0.02462 0.19216 0.17055 -0.03801 -0.00681 61 3PY 0.09090 -0.33474 0.22507 -0.07509 -0.00311 62 3PZ -0.14444 0.06694 0.18168 -0.03591 -0.06874 63 4XX -0.01740 0.02449 -0.00198 0.01333 0.00335 64 4YY -0.00957 0.01809 -0.00865 0.00726 0.00416 65 4ZZ -0.01397 0.02993 -0.00751 0.00449 -0.00518 66 4XY -0.00822 0.00686 -0.00540 0.00261 0.00396 67 4XZ -0.00480 -0.00459 0.00807 0.00512 -0.00255 68 4YZ 0.00387 0.00885 -0.00287 0.00748 0.00291 69 9 O 1S -0.03335 0.06784 -0.01608 -0.01220 -0.00263 70 2S 0.04554 -0.08973 0.01454 -0.00160 0.00012 71 2PX -0.03712 0.07715 0.10228 0.05605 0.01766 72 2PY -0.05078 0.17671 -0.09874 -0.03915 0.02270 73 2PZ -0.06992 0.03762 0.11579 0.01248 0.05075 74 3S 0.39183 -0.89213 0.24874 0.24846 0.05915 75 3PX -0.02446 0.19209 0.17045 0.03809 0.00482 76 3PY -0.09093 0.33479 -0.22504 -0.07485 -0.00065 77 3PZ -0.14469 0.06692 0.18160 0.03604 0.06758 78 4XX -0.01740 0.02450 -0.00197 -0.01332 -0.00329 79 4YY -0.00955 0.01809 -0.00864 -0.00727 -0.00410 80 4ZZ -0.01399 0.02993 -0.00750 -0.00447 0.00523 81 4XY 0.00822 -0.00686 0.00540 0.00261 0.00393 82 4XZ -0.00481 -0.00459 0.00808 -0.00512 0.00249 83 4YZ -0.00387 -0.00885 0.00287 0.00746 0.00288 84 10 C 1S -0.02366 0.00687 0.03512 -0.10381 0.01884 85 2S 0.01932 -0.01798 -0.03691 0.07721 0.00221 86 2PX 0.04216 -0.01224 0.08506 0.00909 0.00693 87 2PY -0.05099 0.00857 0.04362 -0.00159 -0.09567 88 2PZ 0.06246 0.07208 0.04928 0.10739 -0.03227 89 3S 0.46110 -0.04019 -0.57248 2.09104 -0.55541 90 3PX 0.15163 0.04848 0.28607 -0.09440 -0.03284 91 3PY -0.12864 0.01204 0.25541 0.36666 -0.40820 92 3PZ 0.12231 0.15537 0.21145 0.22347 0.04428 93 4XX -0.00583 0.00292 -0.00235 -0.00366 -0.00146 94 4YY -0.00267 -0.00104 -0.00235 -0.01318 0.00982 95 4ZZ 0.00179 -0.00071 0.01051 -0.00364 -0.00734 96 4XY 0.00458 0.00379 0.01026 0.00074 -0.00068 97 4XZ -0.00175 0.00107 0.00627 -0.00031 -0.00457 98 4YZ 0.00196 0.00401 0.01170 -0.00114 0.00249 99 11 C 1S -0.02365 0.00678 0.03518 0.10379 -0.01874 100 2S 0.01934 -0.01791 -0.03698 -0.07719 -0.00228 101 2PX 0.04208 -0.01220 0.08507 -0.00903 -0.00678 102 2PY 0.05083 -0.00861 -0.04362 -0.00146 -0.09572 103 2PZ 0.06242 0.07214 0.04923 -0.10730 0.03257 104 3S 0.46070 -0.03849 -0.57353 -2.09065 0.55326 105 3PX 0.15135 0.04861 0.28603 0.09463 0.03355 106 3PY 0.12874 -0.01243 -0.25546 0.36703 -0.40943 107 3PZ 0.12228 0.15547 0.21127 -0.22296 -0.04324 108 4XX -0.00581 0.00291 -0.00236 0.00366 0.00145 109 4YY -0.00267 -0.00105 -0.00231 0.01319 -0.00984 110 4ZZ 0.00178 -0.00073 0.01050 0.00364 0.00738 111 4XY -0.00458 -0.00379 -0.01026 0.00074 -0.00074 112 4XZ -0.00174 0.00106 0.00624 0.00031 0.00458 113 4YZ -0.00196 -0.00401 -0.01172 -0.00113 0.00240 114 12 C 1S -0.00913 -0.01191 -0.07116 0.00914 -0.02481 115 2S 0.01556 0.01204 0.08393 -0.03182 0.07345 116 2PX 0.03644 -0.07391 -0.03328 0.02452 -0.01842 117 2PY 0.00030 0.00441 0.06361 -0.09759 -0.05148 118 2PZ 0.00104 0.04894 0.09634 0.03164 -0.03701 119 3S 0.10312 0.25026 1.26817 -0.06965 -0.01375 120 3PX 0.01133 -0.14604 -0.14612 0.00354 -0.07124 121 3PY 0.03338 -0.07425 0.21563 -0.45410 0.20485 122 3PZ -0.07981 0.11259 0.17284 0.34943 -0.13149 123 4XX -0.00374 0.00074 -0.00493 -0.00215 -0.00561 124 4YY 0.00227 0.00087 0.00139 0.00137 0.01033 125 4ZZ -0.00059 -0.00522 -0.01015 0.00080 -0.00934 126 4XY 0.00056 0.00148 -0.00178 0.00318 -0.00664 127 4XZ 0.00164 -0.00230 -0.00208 -0.00028 -0.00639 128 4YZ 0.00219 0.00542 0.00523 0.01193 -0.00570 129 13 C 1S 0.01328 0.01407 0.03651 -0.02842 0.07933 130 2S -0.02545 0.02038 -0.03013 0.05211 -0.12164 131 2PX -0.00489 0.07931 0.05361 0.04752 0.08955 132 2PY -0.02660 -0.04515 -0.09660 -0.03312 -0.07092 133 2PZ 0.08180 -0.01755 0.01968 -0.04725 0.08747 134 3S -0.25976 -0.40010 -0.77843 0.29377 -1.03743 135 3PX 0.03846 0.08607 0.07025 -0.04192 0.46134 136 3PY -0.11470 -0.14684 -0.36406 0.03430 -0.31576 137 3PZ 0.11464 -0.00389 0.01924 -0.21490 0.62838 138 4XX 0.00488 -0.00326 -0.00032 0.00373 0.00721 139 4YY -0.00173 0.00482 0.00091 -0.01231 0.00926 140 4ZZ -0.00275 0.00724 0.00677 0.00116 0.00238 141 4XY 0.00011 -0.00639 -0.00263 0.00014 0.00365 142 4XZ -0.00208 0.00761 0.00405 0.00165 0.00495 143 4YZ -0.00436 0.00467 0.00798 -0.00328 0.00473 144 14 C 1S 0.01322 0.01407 0.03655 0.02842 -0.07924 145 2S -0.02533 0.02039 -0.03016 -0.05206 0.12144 146 2PX -0.00511 0.07940 0.05376 -0.04742 -0.08959 147 2PY 0.02641 0.04518 0.09660 -0.03313 -0.07062 148 2PZ 0.08180 -0.01753 0.01973 0.04723 -0.08725 149 3S -0.25841 -0.40006 -0.77931 -0.29391 1.03630 150 3PX 0.03773 0.08629 0.07058 0.04206 -0.46115 151 3PY 0.11469 0.14697 0.36398 0.03409 -0.31419 152 3PZ 0.11443 -0.00366 0.01954 0.21500 -0.62832 153 4XX 0.00489 -0.00326 -0.00032 -0.00373 -0.00720 154 4YY -0.00173 0.00482 0.00092 0.01232 -0.00929 155 4ZZ -0.00275 0.00723 0.00677 -0.00116 -0.00236 156 4XY -0.00010 0.00638 0.00262 0.00016 0.00362 157 4XZ -0.00207 0.00762 0.00405 -0.00165 -0.00495 158 4YZ 0.00437 -0.00467 -0.00798 -0.00327 0.00469 159 15 C 1S -0.00923 -0.01192 -0.07111 -0.00913 0.02446 160 2S 0.01570 0.01205 0.08387 0.03179 -0.07301 161 2PX 0.03676 -0.07390 -0.03348 -0.02461 0.01846 162 2PY -0.00060 -0.00437 -0.06359 -0.09753 -0.05195 163 2PZ 0.00088 0.04897 0.09635 -0.03170 0.03731 164 3S 0.10492 0.25027 1.26748 0.06942 0.01970 165 3PX 0.01196 -0.14598 -0.14666 -0.00372 0.07238 166 3PY -0.03420 0.07435 -0.21544 -0.45362 0.20292 167 3PZ -0.07996 0.11289 0.17258 -0.34974 0.13289 168 4XX -0.00376 0.00074 -0.00493 0.00215 0.00558 169 4YY 0.00228 0.00088 0.00141 -0.00139 -0.01034 170 4ZZ -0.00060 -0.00523 -0.01015 -0.00079 0.00930 171 4XY -0.00057 -0.00148 0.00179 0.00317 -0.00666 172 4XZ 0.00165 -0.00230 -0.00208 0.00029 0.00638 173 4YZ -0.00219 -0.00542 -0.00521 0.01192 -0.00573 174 16 H 1S -0.03255 -0.00682 -0.02831 -0.00879 -0.01776 175 2S -0.48564 -0.06358 -0.12856 -0.66737 -0.03383 176 17 H 1S 0.01050 -0.00898 -0.00536 0.01027 0.00916 177 2S -0.18230 -0.13418 0.31807 0.86085 0.00882 178 18 H 1S 0.00810 0.00028 -0.01596 0.00524 0.02684 179 2S -0.08289 0.00225 -0.72550 0.54516 -0.09165 180 19 H 1S 0.00117 0.03895 0.01839 0.00834 0.05137 181 2S 0.32669 0.33711 0.63114 -0.24806 1.40025 182 20 H 1S 0.00117 0.03896 0.01841 -0.00829 -0.05145 183 2S 0.32543 0.33738 0.63163 0.24833 -1.39854 184 21 H 1S 0.00810 0.00027 -0.01592 -0.00524 -0.02705 185 2S -0.08483 0.00245 -0.72469 -0.54487 0.08706 186 22 H 1S -0.03248 -0.00683 -0.02834 0.00874 0.01753 187 2S -0.48518 -0.06435 -0.12841 0.66693 0.03307 188 23 H 1S 0.01055 -0.00897 -0.00540 -0.01026 -0.00915 189 2S -0.18227 -0.13364 0.31763 -0.86111 -0.00854 56 57 58 59 60 V V V V V Eigenvalues -- 0.19229 0.20308 0.22874 0.23538 0.24294 1 1 C 1S -0.09799 0.00000 0.03330 -0.00011 0.01036 2 2S 0.16895 0.00000 -0.02610 0.00013 -0.03688 3 2PX -0.08640 -0.00001 -0.02164 0.00003 0.03061 4 2PY 0.00023 0.00250 -0.00031 -0.12702 -0.00009 5 2PZ -0.21221 0.00004 -0.30178 0.00079 -0.13978 6 3S 1.23213 -0.00002 -0.77749 0.00234 -0.20100 7 3PX -0.32868 -0.00001 0.19322 -0.00065 0.06199 8 3PY 0.00031 0.13154 -0.00017 -0.06871 -0.00006 9 3PZ -0.66912 0.00017 -0.85427 0.00225 -0.34508 10 4XX 0.00780 0.00000 -0.00821 0.00002 -0.00515 11 4YY -0.02662 0.00000 -0.00240 0.00001 -0.00542 12 4ZZ 0.01484 -0.00001 0.01853 -0.00006 0.00511 13 4XY 0.00001 -0.00282 -0.00004 -0.01366 -0.00001 14 4XZ -0.01854 0.00000 -0.00093 -0.00001 -0.00371 15 4YZ -0.00001 -0.00082 -0.00002 -0.00371 0.00000 16 2 C 1S 0.05078 0.04090 -0.01085 0.01234 -0.01416 17 2S -0.08645 -0.09709 -0.00323 -0.01722 0.01969 18 2PX -0.03886 -0.00404 -0.01478 -0.01996 0.00327 19 2PY -0.14701 -0.03203 0.02997 -0.02850 0.02350 20 2PZ 0.03483 0.10515 -0.01127 -0.00756 -0.02004 21 3S -0.79409 -0.30890 0.23217 -0.11065 0.24549 22 3PX -0.04167 0.15868 0.05048 0.07922 -0.02375 23 3PY -0.34727 -0.46150 0.11872 -0.15660 0.09432 24 3PZ 0.03628 0.44843 0.00212 0.00241 0.02951 25 4XX 0.00061 0.00529 -0.00554 0.00793 -0.00267 26 4YY 0.00331 0.00951 0.00056 0.00073 0.00226 27 4ZZ 0.00369 -0.00033 0.00025 -0.00161 -0.00149 28 4XY 0.00752 -0.00047 0.00012 -0.00334 -0.00630 29 4XZ -0.00083 0.00238 -0.00289 0.00338 0.00138 30 4YZ 0.00795 0.00622 0.00107 0.00022 0.00017 31 3 C 1S 0.05042 -0.04096 -0.01093 -0.01229 -0.01414 32 2S -0.08592 0.09719 -0.00310 0.01727 0.01962 33 2PX -0.03859 0.00411 -0.01466 0.02007 0.00327 34 2PY 0.14697 -0.03212 -0.03013 -0.02835 -0.02349 35 2PZ 0.03383 -0.10529 -0.01126 0.00762 -0.01998 36 3S -0.78826 0.30998 0.23295 0.10949 0.24514 37 3PX -0.04231 -0.15862 0.05015 -0.07946 -0.02372 38 3PY 0.34734 -0.46185 -0.11943 -0.15603 -0.09427 39 3PZ 0.03351 -0.44875 0.00196 -0.00252 0.02966 40 4XX 0.00058 -0.00530 -0.00559 -0.00791 -0.00267 41 4YY 0.00324 -0.00951 0.00056 -0.00073 0.00227 42 4ZZ 0.00369 0.00032 0.00026 0.00162 -0.00149 43 4XY -0.00752 -0.00047 -0.00013 -0.00334 0.00630 44 4XZ -0.00087 -0.00239 -0.00292 -0.00337 0.00138 45 4YZ -0.00790 0.00621 -0.00106 0.00023 -0.00018 46 4 H 1S 0.03386 0.00000 -0.03007 0.00010 -0.00875 47 2S -0.55664 0.00010 -0.23261 0.00062 -0.16496 48 5 H 1S 0.05690 -0.00002 0.10971 -0.00029 0.03848 49 2S 0.14053 -0.00025 1.58271 -0.00448 0.60927 50 6 H 1S -0.01757 0.02566 0.00148 0.00380 0.00549 51 2S 0.72841 0.90692 -0.16128 0.15374 -0.23398 52 7 H 1S -0.01775 -0.02568 0.00146 -0.00379 0.00550 53 2S 0.72289 -0.90803 -0.16217 -0.15291 -0.23354 54 8 O 1S 0.02265 -0.00461 0.00741 0.00659 0.00646 55 2S -0.02706 -0.01037 -0.01073 -0.01106 -0.01165 56 2PX -0.15609 0.01813 -0.03642 -0.02043 0.00333 57 2PY -0.19797 -0.01340 -0.04653 -0.05537 -0.03489 58 2PZ -0.09162 0.05725 0.09603 0.02890 0.02176 59 3S -0.32151 0.14185 -0.12092 -0.06533 -0.09892 60 3PX -0.30580 0.00357 -0.03243 -0.00444 0.01376 61 3PY -0.37988 0.05631 -0.05656 -0.02701 -0.03114 62 3PZ -0.18935 0.08526 0.15536 0.01492 0.05688 63 4XX 0.00853 -0.00484 0.00309 0.00935 0.00252 64 4YY 0.00972 -0.00473 0.00656 0.00060 0.00057 65 4ZZ 0.00686 -0.00684 -0.00459 -0.00112 0.00110 66 4XY 0.00405 -0.00112 0.00603 0.00119 0.00093 67 4XZ -0.00961 0.00562 -0.00353 0.00704 -0.00303 68 4YZ 0.00342 0.00009 0.00005 0.00631 -0.00223 69 9 O 1S 0.02267 0.00462 0.00738 -0.00663 0.00645 70 2S -0.02705 0.01038 -0.01069 0.01112 -0.01162 71 2PX -0.15618 -0.01806 -0.03629 0.02062 0.00339 72 2PY 0.19785 -0.01338 0.04616 -0.05550 0.03487 73 2PZ -0.09195 -0.05719 0.09583 -0.02935 0.02181 74 3S -0.32196 -0.14199 -0.12058 0.06582 -0.09885 75 3PX -0.30578 -0.00341 -0.03232 0.00456 0.01383 76 3PY 0.37999 0.05628 0.05632 -0.02715 0.03106 77 3PZ -0.18975 -0.08510 0.15521 -0.01567 0.05693 78 4XX 0.00856 0.00484 0.00303 -0.00934 0.00251 79 4YY 0.00975 0.00473 0.00657 -0.00064 0.00057 80 4ZZ 0.00682 0.00685 -0.00459 0.00115 0.00112 81 4XY -0.00408 -0.00112 -0.00603 0.00123 -0.00092 82 4XZ -0.00963 -0.00562 -0.00357 -0.00702 -0.00303 83 4YZ -0.00344 0.00009 -0.00001 0.00630 0.00224 84 10 C 1S 0.01180 -0.07079 -0.03071 -0.01916 -0.06255 85 2S -0.00944 0.09514 0.05622 0.03052 0.04808 86 2PX 0.01678 -0.04173 0.11501 0.30073 0.01129 87 2PY -0.00061 0.01246 -0.05705 -0.03426 -0.07001 88 2PZ 0.05075 0.07292 0.07318 -0.10824 -0.09715 89 3S -0.25458 0.91734 0.47533 0.23197 1.34083 90 3PX 0.08693 -0.02961 0.49465 1.20360 -0.11722 91 3PY 0.16584 -0.05923 -0.19719 -0.19610 -0.35334 92 3PZ 0.17545 0.32431 0.31342 -0.45089 -0.83725 93 4XX -0.00150 -0.00176 -0.01559 0.00002 0.01067 94 4YY -0.00302 -0.01349 0.00367 -0.00046 0.00200 95 4ZZ 0.00498 -0.00458 0.00810 -0.00368 -0.02400 96 4XY 0.00696 -0.00049 0.01734 -0.00770 0.00049 97 4XZ -0.00008 -0.00169 -0.00804 -0.00165 -0.01401 98 4YZ 0.00938 -0.00438 0.00318 0.00302 -0.01284 99 11 C 1S 0.01198 0.07074 -0.03068 0.01931 -0.06264 100 2S -0.00950 -0.09511 0.05613 -0.03081 0.04817 101 2PX 0.01688 0.04169 0.11348 -0.30130 0.01124 102 2PY 0.00120 0.01255 0.05665 -0.03463 0.06971 103 2PZ 0.05048 -0.07294 0.07370 0.10782 -0.09718 104 3S -0.25904 -0.91636 0.47544 -0.23441 1.34239 105 3PX 0.08673 0.02943 0.48859 -1.20603 -0.11730 106 3PY -0.16336 -0.05853 0.19508 -0.19733 0.35247 107 3PZ 0.17539 -0.32477 0.31566 0.44905 -0.83733 108 4XX -0.00151 0.00176 -0.01559 0.00005 0.01069 109 4YY -0.00293 0.01350 0.00367 0.00044 0.00194 110 4ZZ 0.00491 0.00456 0.00811 0.00365 -0.02398 111 4XY -0.00696 -0.00048 -0.01738 -0.00761 -0.00048 112 4XZ -0.00012 0.00168 -0.00805 0.00168 -0.01400 113 4YZ -0.00941 -0.00436 -0.00318 0.00303 0.01287 114 12 C 1S -0.04843 -0.04742 0.01901 -0.02604 0.04842 115 2S 0.06090 0.07397 -0.02566 0.04321 -0.05316 116 2PX 0.01624 0.01884 -0.00842 0.02874 -0.03390 117 2PY 0.06148 0.11876 -0.09900 0.01231 0.17874 118 2PZ 0.04041 0.00361 0.08192 0.00947 -0.19297 119 3S 0.78900 0.49874 -0.32169 0.41313 -0.89953 120 3PX 0.15619 0.09804 -0.03855 0.39820 -0.21904 121 3PY 0.26838 0.70353 -0.47034 0.13460 0.91742 122 3PZ 0.13554 -0.03135 0.25941 -0.00033 -0.85930 123 4XX -0.00309 0.00249 0.00448 -0.00602 0.00230 124 4YY -0.00421 -0.00651 -0.00249 0.00449 -0.00043 125 4ZZ -0.00275 -0.00592 0.00186 -0.00259 0.00500 126 4XY 0.00118 -0.00629 -0.00384 0.01033 -0.00163 127 4XZ -0.00017 -0.00496 0.00849 -0.01284 0.00076 128 4YZ -0.00029 -0.00032 0.00836 -0.00370 -0.00455 129 13 C 1S 0.01237 0.04034 -0.01696 -0.00976 0.00729 130 2S -0.03320 -0.11103 0.06520 -0.00449 -0.00118 131 2PX -0.01127 0.00854 0.00686 -0.06111 0.07594 132 2PY -0.02622 0.00168 0.03208 -0.05392 -0.10093 133 2PZ 0.04546 0.04027 0.02216 0.00778 0.08268 134 3S -0.14434 -0.15679 0.21946 0.50962 -0.41711 135 3PX 0.03564 0.34118 -0.01376 -0.07234 0.25962 136 3PY -0.12480 -0.23754 0.20971 -0.29269 -0.33520 137 3PZ 0.05534 0.42916 -0.08705 0.05241 0.41963 138 4XX 0.00069 -0.00334 0.00218 0.00208 -0.00408 139 4YY -0.00271 0.01129 0.00528 -0.00614 0.01272 140 4ZZ 0.00075 -0.00373 -0.00132 0.00528 -0.00895 141 4XY 0.00507 0.00321 -0.00845 -0.00180 0.00854 142 4XZ -0.00209 -0.00145 0.00352 0.00557 -0.01195 143 4YZ 0.00319 0.00498 -0.00305 0.00092 -0.00204 144 14 C 1S 0.01287 -0.04037 -0.01692 0.00984 0.00729 145 2S -0.03396 0.11106 0.06523 0.00419 -0.00117 146 2PX -0.01071 -0.00852 0.00726 0.06104 0.07606 147 2PY 0.02667 0.00168 -0.03232 -0.05378 0.10086 148 2PZ 0.04609 -0.04027 0.02215 -0.00796 0.08297 149 3S -0.15099 0.15719 0.21726 -0.51069 -0.41692 150 3PX 0.03867 -0.34119 -0.01306 0.07226 0.26026 151 3PY 0.12667 -0.23722 -0.21075 -0.29163 0.33502 152 3PZ 0.05949 -0.42924 -0.08711 -0.05238 0.42063 153 4XX 0.00074 0.00334 0.00218 -0.00209 -0.00408 154 4YY -0.00265 -0.01130 0.00530 0.00612 0.01272 155 4ZZ 0.00075 0.00373 -0.00134 -0.00527 -0.00895 156 4XY -0.00509 0.00321 0.00843 -0.00183 -0.00853 157 4XZ -0.00206 0.00145 0.00351 -0.00558 -0.01196 158 4YZ -0.00323 0.00497 0.00306 0.00092 0.00206 159 15 C 1S -0.04856 0.04751 0.01913 0.02594 0.04842 160 2S 0.06136 -0.07405 -0.02584 -0.04306 -0.05314 161 2PX 0.01611 -0.01877 -0.00855 -0.02873 -0.03392 162 2PY -0.06107 0.11882 0.09903 0.01184 -0.17850 163 2PZ 0.04009 -0.00362 0.08198 -0.00985 -0.19316 164 3S 0.78826 -0.50037 -0.32381 -0.41131 -0.89994 165 3PX 0.15563 -0.09789 -0.04011 -0.39798 -0.21907 166 3PY -0.26949 0.70362 0.47082 0.13245 -0.91645 167 3PZ 0.13447 0.03164 0.26019 -0.00072 -0.85989 168 4XX -0.00313 -0.00248 0.00451 0.00601 0.00230 169 4YY -0.00414 0.00651 -0.00250 -0.00448 -0.00044 170 4ZZ -0.00281 0.00592 0.00185 0.00256 0.00501 171 4XY -0.00114 -0.00629 0.00388 0.01030 0.00161 172 4XZ -0.00021 0.00495 0.00855 0.01281 0.00077 173 4YZ 0.00033 -0.00032 -0.00841 -0.00367 0.00452 174 16 H 1S -0.03037 -0.02089 -0.12179 -0.04075 0.02765 175 2S -0.08949 -0.41855 -1.04100 -1.30475 -0.25949 176 17 H 1S 0.00327 0.01525 0.03771 -0.02266 0.06430 177 2S 0.02668 0.72085 -0.08877 -1.06769 0.04895 178 18 H 1S -0.03016 -0.07841 0.00261 0.02160 -0.01315 179 2S -0.64593 -1.08344 0.67630 -0.30529 -0.68859 180 19 H 1S -0.01675 0.00319 0.01838 0.02261 -0.03820 181 2S 0.23261 0.68269 -0.22596 -0.00414 0.72921 182 20 H 1S -0.01640 -0.00320 0.01829 -0.02270 -0.03821 183 2S 0.24163 -0.68288 -0.22531 0.00510 0.73013 184 21 H 1S -0.02992 0.07844 0.00249 -0.02159 -0.01324 185 2S -0.64574 1.08418 0.67783 0.30189 -0.68852 186 22 H 1S -0.03048 0.02091 -0.12156 0.04134 0.02772 187 2S -0.08948 0.41854 -1.03464 1.30980 -0.25890 188 23 H 1S 0.00332 -0.01524 0.03779 0.02246 0.06426 189 2S 0.02611 -0.72114 -0.08357 1.06816 0.04874 61 62 63 64 65 V V V V V Eigenvalues -- 0.25298 0.30958 0.31385 0.32789 0.35849 1 1 C 1S 0.00001 0.00001 0.00575 0.00000 0.00000 2 2S -0.00003 -0.00004 -0.02304 -0.00002 -0.00001 3 2PX -0.00004 -0.00005 -0.00646 0.00000 -0.00002 4 2PY 0.07898 0.08196 -0.00009 -0.05032 -0.28899 5 2PZ -0.00019 0.00002 0.03217 0.00007 -0.00008 6 3S -0.00037 -0.00021 -0.03342 0.00002 -0.00006 7 3PX 0.00000 0.00008 0.02448 -0.00008 0.00006 8 3PY -0.07252 0.13981 0.00101 -0.85682 0.12347 9 3PZ -0.00059 -0.00001 0.07106 0.00005 -0.00002 10 4XX -0.00001 -0.00001 -0.00471 -0.00001 0.00000 11 4YY -0.00001 0.00000 0.00402 0.00001 0.00000 12 4ZZ 0.00002 0.00001 0.00016 0.00000 0.00000 13 4XY 0.00537 0.00738 0.00000 -0.00822 -0.01072 14 4XZ 0.00000 0.00001 0.00283 0.00000 0.00000 15 4YZ -0.00101 0.00307 0.00001 -0.00779 -0.01096 16 2 C 1S 0.01033 0.00837 -0.00401 0.02114 -0.11461 17 2S -0.00671 -0.01020 0.00328 0.02368 0.13574 18 2PX 0.02293 -0.05681 0.00681 0.13962 0.16052 19 2PY 0.03055 -0.03526 0.01003 0.26537 -0.16123 20 2PZ -0.00468 0.03900 0.03772 0.13254 0.23915 21 3S -0.27422 -0.03963 0.01903 -1.25584 2.49537 22 3PX 0.06505 -0.07472 -0.02523 0.63681 0.99505 23 3PY 0.20610 -0.30450 -0.01940 1.83652 -1.87671 24 3PZ -0.00516 0.03414 0.00837 0.30073 0.93196 25 4XX -0.00055 -0.00042 -0.00133 -0.00729 0.00547 26 4YY 0.00553 -0.00091 0.00029 0.02740 -0.02320 27 4ZZ -0.00196 0.00292 0.00081 -0.00495 0.01109 28 4XY 0.00119 0.00181 -0.00301 0.00486 -0.00161 29 4XZ -0.00069 0.00315 0.00105 -0.01237 -0.01183 30 4YZ 0.00125 0.00233 0.00107 -0.00144 0.00511 31 3 C 1S -0.01035 -0.00838 -0.00390 -0.02116 0.11460 32 2S 0.00670 0.01022 0.00327 -0.02364 -0.13575 33 2PX -0.02297 0.05685 0.00696 -0.13958 -0.16046 34 2PY 0.03048 -0.03529 -0.01066 0.26535 -0.16113 35 2PZ 0.00466 -0.03889 0.03807 -0.13232 -0.23923 36 3S 0.27463 0.03979 0.01486 1.25614 -2.49517 37 3PX -0.06501 0.07466 -0.02420 -0.63667 -0.99507 38 3PY 0.20595 -0.30450 0.01496 1.83659 -1.87642 39 3PZ 0.00524 -0.03422 0.00885 -0.30004 -0.93268 40 4XX 0.00055 0.00042 -0.00135 0.00728 -0.00548 41 4YY -0.00554 0.00091 0.00036 -0.02740 0.02320 42 4ZZ 0.00196 -0.00292 0.00080 0.00496 -0.01108 43 4XY 0.00119 0.00183 0.00300 0.00486 -0.00161 44 4XZ 0.00068 -0.00315 0.00103 0.01237 0.01184 45 4YZ 0.00124 0.00233 -0.00108 -0.00145 0.00512 46 4 H 1S -0.00003 -0.00005 -0.01824 -0.00003 0.00000 47 2S -0.00010 0.00010 0.05381 0.00010 -0.00004 48 5 H 1S 0.00007 0.00003 0.00120 -0.00002 0.00000 49 2S 0.00103 0.00013 -0.09288 -0.00023 0.00014 50 6 H 1S -0.00135 0.01346 -0.00632 0.00307 -0.08273 51 2S -0.01506 0.32531 0.04165 -0.41706 1.06366 52 7 H 1S 0.00134 -0.01347 -0.00626 -0.00311 0.08270 53 2S 0.01469 -0.32532 0.04117 0.41707 -1.06362 54 8 O 1S -0.00043 0.00439 0.00406 -0.02074 -0.04098 55 2S 0.00171 -0.01821 -0.03076 0.04994 0.04116 56 2PX 0.01573 0.05953 0.05012 -0.19841 -0.17780 57 2PY -0.00175 0.03156 0.03130 -0.06999 0.02892 58 2PZ -0.02701 0.01837 -0.01069 -0.15624 -0.16184 59 3S -0.00935 -0.03246 0.03599 0.21431 0.83667 60 3PX -0.00388 0.09259 0.04076 -0.45577 -0.35430 61 3PY -0.01566 0.03741 0.02094 -0.19910 0.30052 62 3PZ -0.03561 0.07165 -0.00121 -0.37543 -0.24693 63 4XX -0.00131 -0.00701 -0.00122 -0.00094 -0.02168 64 4YY -0.00273 -0.00216 -0.00747 -0.01038 0.00102 65 4ZZ 0.00420 0.00253 -0.00745 0.00231 -0.01849 66 4XY -0.00649 0.00080 0.00198 -0.01683 0.02170 67 4XZ -0.00520 -0.00414 -0.00157 -0.00168 0.00783 68 4YZ -0.00357 -0.00420 -0.00269 -0.01511 0.01396 69 9 O 1S 0.00046 -0.00437 0.00404 0.02076 0.04099 70 2S -0.00176 0.01810 -0.03071 -0.05001 -0.04121 71 2PX -0.01577 -0.05939 0.04982 0.19857 0.17784 72 2PY -0.00166 0.03149 -0.03118 -0.07013 0.02888 73 2PZ 0.02704 -0.01837 -0.01105 0.15619 0.16183 74 3S 0.00899 0.03250 0.03603 -0.21445 -0.83672 75 3PX 0.00388 -0.09245 0.03995 0.45598 0.35439 76 3PY -0.01552 0.03739 -0.02040 -0.19928 0.30046 77 3PZ 0.03570 -0.07163 -0.00191 0.37538 0.24700 78 4XX 0.00131 0.00700 -0.00123 0.00095 0.02168 79 4YY 0.00274 0.00215 -0.00751 0.01037 -0.00103 80 4ZZ -0.00419 -0.00255 -0.00742 -0.00233 0.01848 81 4XY -0.00650 0.00079 -0.00193 -0.01683 0.02170 82 4XZ 0.00518 0.00414 -0.00159 0.00167 -0.00783 83 4YZ -0.00356 -0.00418 0.00274 -0.01510 0.01396 84 10 C 1S -0.05198 -0.02141 0.01299 -0.00756 -0.01029 85 2S 0.05129 0.02309 -0.01029 0.01131 -0.00660 86 2PX -0.01257 -0.14651 0.02057 -0.01063 -0.00226 87 2PY 0.31926 -0.14761 0.06871 -0.06105 0.01815 88 2PZ -0.13263 -0.19314 0.02919 -0.01523 -0.06886 89 3S 0.96729 0.35404 -0.52303 0.15199 0.26992 90 3PX -0.06536 -0.59287 -0.17324 -0.08348 -0.00291 91 3PY 1.39681 -0.55766 0.31034 -0.19900 0.17782 92 3PZ -0.50890 -0.87584 0.04882 -0.12395 -0.31014 93 4XX 0.01463 -0.00232 -0.00432 -0.00454 0.00029 94 4YY -0.02715 0.00856 0.01122 0.00407 -0.00146 95 4ZZ 0.00566 -0.00898 -0.00640 0.00159 -0.00405 96 4XY 0.00212 0.00205 -0.00756 0.00013 -0.00153 97 4XZ 0.00128 -0.01373 -0.00659 -0.00525 0.00901 98 4YZ 0.00500 0.00482 0.02276 -0.00121 0.00204 99 11 C 1S 0.05189 0.02145 0.01291 0.00761 0.01027 100 2S -0.05120 -0.02310 -0.01019 -0.01136 0.00659 101 2PX 0.01264 0.14656 0.02007 0.01067 0.00228 102 2PY 0.31927 -0.14803 -0.06807 -0.06121 0.01806 103 2PZ 0.13285 0.19308 0.02860 0.01522 0.06888 104 3S -0.96534 -0.35556 -0.52173 -0.15362 -0.26958 105 3PX 0.06564 0.59228 -0.17545 0.08306 0.00311 106 3PY 1.39688 -0.55949 -0.30785 -0.20008 0.17768 107 3PZ 0.50941 0.87551 0.04586 0.12406 0.31015 108 4XX -0.01463 0.00230 -0.00434 0.00452 -0.00029 109 4YY 0.02715 -0.00853 0.01129 -0.00405 0.00145 110 4ZZ -0.00567 0.00897 -0.00646 -0.00160 0.00405 111 4XY 0.00212 0.00206 0.00756 0.00014 -0.00152 112 4XZ -0.00130 0.01371 -0.00665 0.00524 -0.00901 113 4YZ 0.00505 0.00473 -0.02275 -0.00128 0.00204 114 12 C 1S 0.00057 -0.05361 0.05041 -0.01644 -0.00349 115 2S 0.02267 0.05967 -0.05594 0.02115 -0.03353 116 2PX 0.03205 -0.04999 0.17239 -0.09635 -0.01050 117 2PY -0.04135 -0.03767 0.13463 0.01722 -0.00128 118 2PZ -0.02852 0.15378 0.17506 0.04678 0.01758 119 3S -0.32875 1.37534 -1.40022 0.38859 0.24857 120 3PX 0.32550 -0.05689 1.07798 -0.07262 0.03014 121 3PY -0.10873 -0.09289 0.85575 -0.07101 -0.19217 122 3PZ 0.20399 0.68078 1.01475 0.12295 0.13310 123 4XX 0.00188 -0.00939 0.01074 0.00477 0.00826 124 4YY -0.00694 0.02181 -0.00215 -0.00277 -0.00236 125 4ZZ 0.00538 -0.01836 -0.00267 -0.00332 -0.00674 126 4XY 0.01246 0.01074 0.01252 0.00579 -0.01158 127 4XZ 0.00578 -0.01142 0.00239 -0.00118 0.00130 128 4YZ 0.02127 0.01438 0.01331 -0.00276 0.00785 129 13 C 1S -0.01307 -0.04870 -0.06036 0.00047 0.00161 130 2S 0.02197 0.04476 0.03081 0.01082 0.00659 131 2PX 0.07062 0.02326 0.11870 0.07489 0.00109 132 2PY -0.02585 -0.20023 0.04177 0.01996 0.02838 133 2PZ 0.14959 -0.04173 0.10071 -0.08231 -0.01059 134 3S 0.31447 1.43934 1.94181 0.05216 -0.23392 135 3PX 0.41861 0.00739 0.91624 0.08886 -0.00652 136 3PY -0.26107 -1.39903 0.71518 -0.22691 0.27258 137 3PZ 0.56998 -0.28882 0.78461 -0.15270 -0.13409 138 4XX 0.00628 0.00316 -0.01706 -0.01125 -0.00308 139 4YY -0.00220 -0.02487 0.00759 0.00846 0.00165 140 4ZZ -0.00428 0.01673 -0.00245 0.00641 -0.00051 141 4XY 0.00286 -0.00346 -0.02461 0.00292 -0.00164 142 4XZ 0.00356 0.01392 -0.01204 0.00968 -0.00060 143 4YZ 0.00662 0.00066 -0.02281 -0.00116 0.00124 144 14 C 1S 0.01307 0.04852 -0.06050 -0.00063 -0.00159 145 2S -0.02193 -0.04468 0.03095 -0.01069 -0.00663 146 2PX -0.07059 -0.02297 0.11896 -0.07458 -0.00113 147 2PY -0.02558 -0.20042 -0.04132 0.01991 0.02836 148 2PZ -0.14952 0.04186 0.10031 0.08251 0.01060 149 3S -0.31512 -1.43365 1.94604 -0.04680 0.23321 150 3PX -0.41856 -0.00509 0.91623 -0.08631 0.00628 151 3PY -0.26008 -1.40139 -0.71130 -0.22915 0.27281 152 3PZ -0.56990 0.28978 0.78254 0.15464 0.13396 153 4XX -0.00628 -0.00322 -0.01707 0.01120 0.00308 154 4YY 0.00220 0.02489 0.00749 -0.00843 -0.00166 155 4ZZ 0.00428 -0.01674 -0.00235 -0.00642 0.00052 156 4XY 0.00286 -0.00337 0.02463 0.00299 -0.00166 157 4XZ -0.00356 -0.01396 -0.01194 -0.00970 0.00061 158 4YZ 0.00662 0.00078 0.02283 -0.00109 0.00122 159 15 C 1S -0.00051 0.05376 0.05021 0.01657 0.00348 160 2S -0.02276 -0.05983 -0.05570 -0.02131 0.03358 161 2PX -0.03212 0.05048 0.17196 0.09685 0.01038 162 2PY -0.04149 -0.03791 -0.13479 0.01689 -0.00115 163 2PZ 0.02827 -0.15330 0.17550 -0.04614 -0.01766 164 3S 0.32767 -1.37952 -1.39500 -0.39235 -0.24838 165 3PX -0.32598 0.05994 1.07718 0.07546 -0.03083 166 3PY -0.10908 -0.09465 -0.85657 -0.07313 -0.19173 167 3PZ -0.20519 -0.67788 1.01614 -0.12011 -0.13359 168 4XX -0.00187 0.00943 0.01071 -0.00475 -0.00826 169 4YY 0.00689 -0.02184 -0.00206 0.00276 0.00234 170 4ZZ -0.00533 0.01838 -0.00276 0.00332 0.00676 171 4XY 0.01248 0.01068 -0.01258 0.00576 -0.01158 172 4XZ -0.00576 0.01145 0.00234 0.00117 -0.00131 173 4YZ 0.02129 0.01429 -0.01333 -0.00279 0.00785 174 16 H 1S 0.06278 -0.01247 -0.02835 -0.01975 0.02736 175 2S 0.50282 0.46620 0.18921 -0.05341 0.11972 176 17 H 1S -0.03891 -0.01595 -0.04215 -0.00430 0.01050 177 2S -0.55988 0.12333 0.06740 0.10540 -0.21545 178 18 H 1S -0.04518 0.09556 -0.01900 -0.01233 -0.00639 179 2S 0.06852 -0.11025 -0.47422 -0.11883 0.13304 180 19 H 1S 0.00572 0.05726 0.07817 0.05173 -0.00430 181 2S 0.70369 0.14718 0.22028 0.03844 -0.14413 182 20 H 1S -0.00576 -0.05705 0.07847 -0.05146 0.00424 183 2S -0.70306 -0.14657 0.22081 -0.03791 0.14402 184 21 H 1S 0.04517 -0.09563 -0.01875 0.01225 0.00632 185 2S -0.06882 0.10906 -0.47489 0.11766 -0.13267 186 22 H 1S -0.06281 0.01240 -0.02849 0.01966 -0.02736 187 2S -0.50373 -0.46584 0.19041 0.05397 -0.11992 188 23 H 1S 0.03901 0.01581 -0.04222 0.00414 -0.01051 189 2S 0.55990 -0.12303 0.06846 -0.10520 0.21558 66 67 68 69 70 V V V V V Eigenvalues -- 0.43749 0.47155 0.47593 0.49324 0.51333 1 1 C 1S 0.00000 0.00836 0.00002 -0.00515 -0.01671 2 2S -0.00008 -0.31440 -0.00067 0.20113 0.12241 3 2PX 0.00014 0.32370 0.00048 -0.41481 -0.26154 4 2PY -0.15724 -0.00008 -0.00347 -0.00022 -0.00003 5 2PZ -0.00001 0.30896 0.00084 -0.15766 -0.05571 6 3S 0.00024 0.77698 0.00163 -0.52010 -0.17730 7 3PX -0.00024 -0.62986 -0.00092 0.90804 0.39535 8 3PY 0.15345 0.00019 -0.01335 0.00023 0.00010 9 3PZ 0.00006 -0.70277 -0.00197 0.30920 -0.06810 10 4XX 0.00001 -0.02617 -0.00010 -0.02068 -0.02145 11 4YY 0.00000 0.03225 0.00010 -0.01262 -0.00302 12 4ZZ -0.00002 0.00639 0.00005 0.02167 0.00322 13 4XY -0.00661 0.00000 0.00275 -0.00002 0.00000 14 4XZ -0.00001 -0.00936 0.00000 0.02937 -0.00214 15 4YZ -0.00886 -0.00003 0.01141 -0.00003 -0.00001 16 2 C 1S -0.01341 -0.00233 -0.00502 -0.00709 -0.02684 17 2S 0.02070 -0.20688 0.03638 0.01196 -0.05746 18 2PX 0.02328 -0.05753 0.09647 -0.11217 0.22532 19 2PY -0.00423 0.28117 0.03565 -0.06042 0.23431 20 2PZ 0.03294 0.22672 0.06561 0.11103 0.24161 21 3S 0.30414 0.02893 -0.03816 -0.03889 0.06867 22 3PX 0.02390 0.06677 0.07764 0.16556 -0.23462 23 3PY -0.12453 -0.36710 0.07477 0.01634 -0.27427 24 3PZ 0.12705 -0.35679 0.11137 -0.07521 -0.23504 25 4XX 0.00350 0.00575 0.00507 -0.01138 0.00871 26 4YY -0.00137 -0.06837 0.00414 0.01684 -0.03002 27 4ZZ 0.00191 0.02546 -0.00965 -0.01760 -0.02325 28 4XY -0.00340 0.00756 0.00204 0.00698 -0.02875 29 4XZ 0.00138 -0.02622 -0.00296 -0.00304 -0.02993 30 4YZ -0.00109 0.00291 -0.00143 0.01460 0.00576 31 3 C 1S 0.01341 -0.00237 0.00499 -0.00713 -0.02683 32 2S -0.02069 -0.20667 -0.03756 0.01210 -0.05746 33 2PX -0.02325 -0.05702 -0.09702 -0.11208 0.22543 34 2PY -0.00424 -0.28139 0.03423 0.06059 -0.23451 35 2PZ -0.03300 0.22686 -0.06398 0.11110 0.24164 36 3S -0.30423 0.02924 0.03831 -0.03800 0.06845 37 3PX -0.02393 0.06736 -0.07692 0.16595 -0.23461 38 3PY -0.12444 0.36709 0.07681 -0.01548 0.27410 39 3PZ -0.12705 -0.35578 -0.11373 -0.07491 -0.23494 40 4XX -0.00349 0.00579 -0.00505 -0.01136 0.00873 41 4YY 0.00137 -0.06835 -0.00449 0.01682 -0.03001 42 4ZZ -0.00190 0.02541 0.00973 -0.01761 -0.02327 43 4XY -0.00340 -0.00756 0.00200 -0.00698 0.02876 44 4XZ -0.00138 -0.02624 0.00279 -0.00304 -0.02992 45 4YZ -0.00108 -0.00294 -0.00153 -0.01459 -0.00576 46 4 H 1S 0.00006 0.00217 -0.00018 -0.18019 -0.09659 47 2S -0.00001 -0.02057 -0.00014 -0.10349 -0.07292 48 5 H 1S -0.00004 0.10243 0.00032 -0.00972 -0.00131 49 2S -0.00013 0.04547 0.00033 0.05682 0.15606 50 6 H 1S -0.00619 -0.13181 -0.00990 -0.07138 -0.17245 51 2S 0.00122 0.02679 0.03715 0.12304 0.02237 52 7 H 1S 0.00625 -0.13189 0.00880 -0.07145 -0.17243 53 2S -0.00119 0.02706 -0.03676 0.12352 0.02239 54 8 O 1S -0.00763 0.01176 -0.00330 -0.00122 0.00998 55 2S 0.03163 0.01779 -0.03800 -0.12024 -0.12700 56 2PX -0.06629 0.06805 0.02303 -0.03461 0.00836 57 2PY -0.03356 0.09705 0.04956 -0.01886 -0.14499 58 2PZ 0.00616 0.05561 -0.06496 -0.00268 0.10388 59 3S 0.11698 -0.38778 0.13491 0.46287 0.35581 60 3PX -0.04178 -0.08665 -0.06190 -0.03901 -0.04518 61 3PY 0.03415 -0.30256 -0.00198 0.16868 0.05716 62 3PZ -0.01242 0.03401 -0.03915 0.06214 0.00972 63 4XX 0.00247 0.04549 -0.01071 -0.03855 -0.01345 64 4YY 0.01097 -0.05459 -0.01445 0.00268 -0.01467 65 4ZZ 0.00324 0.03134 -0.02067 -0.05609 -0.02414 66 4XY 0.00807 -0.01864 0.00985 0.02479 -0.00499 67 4XZ 0.01059 -0.02238 -0.01686 0.01012 0.04414 68 4YZ 0.01001 -0.01943 -0.00175 0.00939 -0.00587 69 9 O 1S 0.00762 0.01174 0.00337 -0.00123 0.00998 70 2S -0.03155 0.01757 0.03795 -0.12030 -0.12700 71 2PX 0.06630 0.06817 -0.02276 -0.03447 0.00838 72 2PY -0.03358 -0.09734 0.04898 0.01867 0.14490 73 2PZ -0.00620 0.05522 0.06545 -0.00279 0.10388 74 3S -0.11719 -0.38688 -0.13641 0.46297 0.35576 75 3PX 0.04180 -0.08702 0.06129 -0.03919 -0.04525 76 3PY 0.03423 0.30251 -0.00055 -0.16877 -0.05712 77 3PZ 0.01238 0.03387 0.03947 0.06200 0.00964 78 4XX -0.00244 0.04543 0.01093 -0.03858 -0.01345 79 4YY -0.01098 -0.05469 0.01417 0.00265 -0.01467 80 4ZZ -0.00321 0.03122 0.02077 -0.05612 -0.02416 81 4XY 0.00809 0.01859 0.00990 -0.02477 0.00498 82 4XZ -0.01060 -0.02247 0.01677 0.01006 0.04412 83 4YZ 0.01001 0.01942 -0.00167 -0.00936 0.00588 84 10 C 1S 0.05739 -0.00511 -0.00876 0.00276 -0.00148 85 2S 0.02417 -0.03489 -0.00978 0.08022 -0.02680 86 2PX -0.01447 -0.08876 -0.00168 0.15041 0.16917 87 2PY 0.03636 0.06206 0.18859 0.29892 -0.06823 88 2PZ 0.08633 0.15052 0.14483 -0.02435 0.04044 89 3S -1.88105 -0.04887 0.10596 -0.18227 0.13665 90 3PX 0.53780 0.12255 -0.11890 -0.24197 -0.18437 91 3PY -0.37962 -0.06868 1.24997 -0.34052 0.06124 92 3PZ 1.67327 -0.13450 0.40492 0.01103 -0.07569 93 4XX -0.02037 -0.00322 -0.00268 -0.01103 0.01153 94 4YY -0.00281 0.00786 -0.00718 0.06282 -0.01373 95 4ZZ 0.02821 -0.02416 0.00771 -0.02956 0.00392 96 4XY 0.00158 0.00988 -0.00287 -0.02352 -0.01994 97 4XZ 0.01021 -0.02196 -0.01993 0.00989 0.03730 98 4YZ -0.00153 -0.01702 0.00737 -0.00662 0.00688 99 11 C 1S -0.05739 -0.00515 0.00874 0.00273 -0.00150 100 2S -0.02421 -0.03487 0.00977 0.08021 -0.02671 101 2PX 0.01443 -0.08877 0.00154 0.15044 0.16916 102 2PY 0.03648 -0.06323 0.18801 -0.29914 0.06807 103 2PZ -0.08623 0.15122 -0.14406 -0.02454 0.04043 104 3S 1.88113 -0.04894 -0.10659 -0.18148 0.13686 105 3PX -0.53768 0.12199 0.11939 -0.24237 -0.18473 106 3PY -0.37793 0.06220 1.25110 0.33864 -0.06181 107 3PZ -1.67369 -0.13174 -0.40429 0.01143 -0.07570 108 4XX 0.02037 -0.00322 0.00264 -0.01103 0.01153 109 4YY 0.00280 0.00779 0.00730 0.06281 -0.01372 110 4ZZ -0.02821 -0.02409 -0.00785 -0.02954 0.00392 111 4XY 0.00156 -0.00984 -0.00290 0.02353 0.01990 112 4XZ -0.01021 -0.02207 0.01987 0.00990 0.03731 113 4YZ -0.00149 0.01702 0.00748 0.00670 -0.00691 114 12 C 1S 0.07988 0.00398 -0.04351 -0.00153 0.00073 115 2S -0.06334 -0.10498 0.00827 0.01984 -0.12929 116 2PX -0.11265 -0.14588 -0.05183 -0.17658 0.21024 117 2PY 0.13507 0.05665 -0.06954 0.01195 -0.03741 118 2PZ -0.14852 -0.09225 -0.20091 -0.14944 0.06247 119 3S -2.35852 0.17647 2.11251 0.12326 -0.07713 120 3PX 0.26820 0.24948 -1.71209 0.38459 -0.22348 121 3PY 1.85170 -0.05351 -0.95755 0.01347 0.16897 122 3PZ -0.61773 0.26597 -1.80959 0.20774 -0.14779 123 4XX 0.00060 0.00441 -0.02223 0.01363 -0.00689 124 4YY -0.00037 0.00259 0.00912 -0.01372 -0.00272 125 4ZZ -0.00784 -0.02340 0.01608 -0.00265 -0.00183 126 4XY 0.01662 -0.00217 -0.00773 0.02479 -0.02108 127 4XZ -0.01042 -0.00750 -0.01314 0.00922 -0.03214 128 4YZ 0.00638 0.02111 -0.01208 0.02140 -0.00023 129 13 C 1S -0.09115 -0.00073 0.03870 -0.00497 -0.00099 130 2S 0.02685 -0.05277 -0.01812 0.01115 -0.36626 131 2PX 0.05346 -0.02948 -0.17536 0.11560 -0.05849 132 2PY -0.15130 0.12569 -0.20702 0.20800 -0.01893 133 2PZ 0.09998 0.14945 -0.10981 0.07630 -0.11371 134 3S 3.50861 0.16198 -1.55854 0.01532 0.42714 135 3PX 1.00965 -0.01942 -1.88687 -0.11402 0.03225 136 3PY -2.27609 -0.09332 -1.63459 -0.32902 0.07932 137 3PZ 1.20291 -0.16205 -1.48722 -0.08348 0.11322 138 4XX 0.00299 0.00896 0.01489 0.00425 -0.00546 139 4YY -0.00763 -0.01805 -0.01821 -0.02598 -0.04393 140 4ZZ 0.00685 0.00505 -0.00319 0.01118 -0.02031 141 4XY 0.00923 0.00129 -0.00358 0.01866 -0.01028 142 4XZ 0.00450 0.00176 0.00417 0.00964 -0.04080 143 4YZ 0.00775 0.00413 -0.00539 0.01766 -0.00193 144 14 C 1S 0.09115 -0.00056 -0.03872 -0.00488 -0.00095 145 2S -0.02684 -0.05290 0.01771 0.01107 -0.36637 146 2PX -0.05349 -0.03054 0.17519 0.11524 -0.05870 147 2PY -0.15118 -0.12462 -0.20801 -0.20783 0.01925 148 2PZ -0.10013 0.14886 0.11048 0.07591 -0.11373 149 3S -3.50846 0.15467 1.55956 0.01217 0.42584 150 3PX -1.01019 -0.02901 1.88627 -0.11686 0.03115 151 3PY -2.27477 0.10260 -1.63571 0.33076 -0.07906 152 3PZ -1.20496 -0.16964 1.48475 -0.08570 0.11191 153 4XX -0.00299 0.00904 -0.01486 0.00426 -0.00545 154 4YY 0.00762 -0.01817 0.01809 -0.02597 -0.04398 155 4ZZ -0.00683 0.00502 0.00321 0.01114 -0.02031 156 4XY 0.00924 -0.00128 -0.00360 -0.01867 0.01031 157 4XZ -0.00448 0.00176 -0.00418 0.00964 -0.04079 158 4YZ 0.00777 -0.00413 -0.00541 -0.01770 0.00191 159 15 C 1S -0.07988 0.00377 0.04353 -0.00163 0.00068 160 2S 0.06336 -0.10489 -0.00893 0.01983 -0.12928 161 2PX 0.11270 -0.14599 0.05088 -0.17669 0.21028 162 2PY 0.13490 -0.05616 -0.07009 -0.01164 0.03737 163 2PZ 0.14865 -0.09336 0.20027 -0.14979 0.06241 164 3S 2.35840 0.18677 -2.11126 0.12708 -0.07560 165 3PX -0.26759 0.24019 1.71371 0.38212 -0.22474 166 3PY 1.85110 0.05781 -0.95936 -0.01173 -0.16792 167 3PZ 0.61957 0.25623 1.81006 0.20552 -0.14862 168 4XX -0.00059 0.00430 0.02225 0.01359 -0.00688 169 4YY 0.00036 0.00268 -0.00912 -0.01366 -0.00274 170 4ZZ 0.00785 -0.02335 -0.01621 -0.00268 -0.00183 171 4XY 0.01660 0.00222 -0.00776 -0.02478 0.02113 172 4XZ 0.01043 -0.00758 0.01308 0.00916 -0.03215 173 4YZ 0.00637 -0.02102 -0.01219 -0.02139 0.00024 174 16 H 1S -0.05907 -0.05432 -0.06422 0.02525 0.12818 175 2S -0.18398 -0.05815 0.16541 0.12571 -0.01367 176 17 H 1S 0.05762 0.08976 -0.06863 -0.10390 -0.13837 177 2S 0.27184 -0.02160 0.03871 0.07297 0.04338 178 18 H 1S 0.08414 0.04976 0.01991 -0.03641 -0.02838 179 2S -0.73867 -0.01133 0.28021 -0.05406 -0.05124 180 19 H 1S -0.04397 -0.01549 0.05209 -0.02518 -0.10545 181 2S 1.03094 -0.06264 -0.49059 0.06030 -0.07114 182 20 H 1S 0.04399 -0.01528 -0.05226 -0.02507 -0.10544 183 2S -1.03095 -0.06505 0.49033 0.05927 -0.07170 184 21 H 1S -0.08410 0.04991 -0.01977 -0.03639 -0.02843 185 2S 0.73855 -0.00997 -0.28027 -0.05334 -0.05096 186 22 H 1S 0.05898 -0.05469 0.06406 0.02515 0.12819 187 2S 0.18406 -0.05735 -0.16551 0.12610 -0.01347 188 23 H 1S -0.05752 0.08939 0.06885 -0.10399 -0.13839 189 2S -0.27201 -0.02131 -0.03854 0.07289 0.04340 71 72 73 74 75 V V V V V Eigenvalues -- 0.52268 0.54235 0.54442 0.55283 0.56182 1 1 C 1S -0.00429 0.00006 -0.02088 0.00998 0.00000 2 2S -0.00633 -0.00059 0.19053 -0.05742 0.00006 3 2PX 0.07757 0.00075 -0.27737 0.04098 -0.00008 4 2PY 0.00036 -0.85991 -0.00210 0.00061 0.21140 5 2PZ -0.30442 0.00090 -0.41904 0.01466 0.00003 6 3S -0.03761 0.00079 -0.25260 0.02287 -0.00004 7 3PX -0.24326 -0.00195 0.77595 0.08602 0.00026 8 3PY -0.00066 1.53164 0.00376 -0.00114 -0.44542 9 3PZ 0.60654 -0.00283 1.23893 -0.03822 0.00004 10 4XX 0.02952 -0.00006 0.02569 -0.00332 0.00001 11 4YY -0.02036 0.00008 -0.03444 -0.00821 -0.00001 12 4ZZ -0.03646 0.00008 -0.03382 0.01793 0.00000 13 4XY 0.00001 -0.04094 -0.00011 0.00002 0.02135 14 4XZ -0.01455 -0.00007 0.02978 0.02055 0.00001 15 4YZ 0.00002 -0.03904 -0.00010 0.00003 0.01820 16 2 C 1S -0.00226 0.04535 -0.01498 0.01009 -0.01365 17 2S 0.00028 -0.08356 -0.11190 -0.16007 -0.00912 18 2PX 0.34210 0.10819 -0.09951 -0.23114 0.42496 19 2PY 0.00763 0.20126 0.22863 -0.06844 0.08613 20 2PZ -0.17977 -0.03284 0.00601 -0.05520 0.02692 21 3S -0.03606 -0.71894 -0.16806 0.19800 0.36023 22 3PX -0.50864 -0.58372 0.33156 0.34531 -0.92236 23 3PY -0.06418 0.45152 -0.52473 0.05394 -0.13237 24 3PZ 0.20781 -0.16089 0.07862 0.13575 0.12814 25 4XX -0.02194 -0.01112 -0.00980 -0.00243 -0.01405 26 4YY -0.00031 0.02740 -0.03330 -0.01394 0.00957 27 4ZZ 0.01070 -0.01096 0.01438 0.01078 -0.02348 28 4XY -0.02455 -0.01226 0.03403 0.03323 0.00602 29 4XZ -0.00260 0.01407 -0.02235 -0.00147 -0.02437 30 4YZ -0.02621 -0.01555 -0.00065 -0.00192 -0.00141 31 3 C 1S -0.00225 -0.04525 -0.01520 0.01016 0.01363 32 2S 0.00028 0.08378 -0.11147 -0.16030 0.00900 33 2PX 0.34206 -0.10777 -0.09985 -0.23108 -0.42502 34 2PY -0.00745 0.20246 -0.22775 0.06815 0.08595 35 2PZ -0.17974 0.03251 0.00599 -0.05544 -0.02692 36 3S -0.03635 0.72007 -0.16456 0.19744 -0.36023 37 3PX -0.50911 0.58227 0.33399 0.34460 0.92268 38 3PY 0.06412 0.44886 0.52687 -0.05439 -0.13200 39 3PZ 0.20733 0.16122 0.07978 0.13597 -0.12805 40 4XX -0.02193 0.01117 -0.00976 -0.00246 0.01405 41 4YY -0.00035 -0.02727 -0.03341 -0.01389 -0.00962 42 4ZZ 0.01073 0.01090 0.01442 0.01076 0.02348 43 4XY 0.02457 -0.01212 -0.03409 -0.03321 0.00600 44 4XZ -0.00259 -0.01396 -0.02245 -0.00146 0.02434 45 4YZ 0.02620 -0.01556 0.00055 0.00194 -0.00144 46 4 H 1S 0.12795 0.00031 -0.11608 -0.05478 -0.00006 47 2S 0.13113 0.00020 -0.08758 -0.05261 -0.00010 48 5 H 1S -0.11596 0.00080 -0.32325 0.04168 -0.00005 49 2S -0.17719 0.00107 -0.43434 0.05840 -0.00005 50 6 H 1S 0.12259 0.12231 -0.05957 0.05636 -0.00686 51 2S 0.02874 -0.32103 0.32718 0.08057 -0.00050 52 7 H 1S 0.12264 -0.12178 -0.06012 0.05659 0.00677 53 2S 0.02863 0.31949 0.32861 0.08017 0.00063 54 8 O 1S -0.00396 0.00597 0.00238 -0.00157 -0.00235 55 2S -0.07636 -0.11359 -0.14451 0.08086 0.04476 56 2PX 0.10728 -0.01030 -0.01012 -0.07986 -0.07909 57 2PY -0.08905 -0.20173 -0.12492 0.05920 0.12295 58 2PZ -0.09552 -0.03811 -0.09509 0.00173 -0.03256 59 3S 0.34565 0.38222 0.52468 -0.30908 -0.39263 60 3PX 0.01679 0.23572 0.02605 0.05651 -0.07558 61 3PY 0.11031 0.05827 0.14272 -0.06678 -0.07916 62 3PZ -0.13763 0.25034 0.00927 0.05749 0.03451 63 4XX -0.02387 -0.02177 -0.04108 0.00813 -0.00408 64 4YY -0.00682 -0.00456 -0.00181 0.02090 0.00607 65 4ZZ -0.02253 -0.02578 -0.04460 0.01559 -0.00867 66 4XY -0.01363 0.05680 0.01562 0.00877 -0.00469 67 4XZ 0.01833 0.01732 0.01113 -0.03150 -0.04761 68 4YZ -0.00298 0.04990 0.02391 0.00732 0.00646 69 9 O 1S -0.00395 -0.00598 0.00235 -0.00156 0.00235 70 2S -0.07638 0.11439 -0.14389 0.08068 -0.04479 71 2PX 0.10728 0.01027 -0.01013 -0.07985 0.07904 72 2PY 0.08922 -0.20242 0.12390 -0.05887 0.12303 73 2PZ -0.09549 0.03842 -0.09484 0.00174 0.03264 74 3S 0.34576 -0.38525 0.52249 -0.30838 0.39269 75 3PX 0.01702 -0.23573 0.02481 0.05685 0.07560 76 3PY -0.11034 0.05921 -0.14236 0.06663 -0.07914 77 3PZ -0.13742 -0.25036 0.00803 0.05782 -0.03446 78 4XX -0.02386 0.02199 -0.04096 0.00810 0.00409 79 4YY -0.00682 0.00456 -0.00176 0.02090 -0.00607 80 4ZZ -0.02252 0.02604 -0.04448 0.01556 0.00868 81 4XY 0.01358 0.05688 -0.01533 -0.00883 -0.00471 82 4XZ 0.01837 -0.01741 0.01102 -0.03146 0.04762 83 4YZ 0.00293 0.05001 -0.02366 -0.00738 0.00644 84 10 C 1S 0.00216 -0.00610 0.00136 0.00055 -0.00223 85 2S -0.12853 0.02514 -0.02689 -0.13406 0.09959 86 2PX -0.02229 -0.08652 -0.16681 0.22809 -0.03869 87 2PY 0.05012 0.06500 -0.09345 -0.15914 -0.05108 88 2PZ 0.29379 -0.09600 -0.01556 0.27930 -0.17809 89 3S 0.15339 -0.11701 -0.15368 0.09482 -0.51734 90 3PX 0.05072 -0.12287 0.18491 -0.29392 0.26794 91 3PY 0.01714 -0.08925 0.11661 0.22618 -0.29083 92 3PZ -0.35057 -0.06315 0.03727 -0.34273 0.41366 93 4XX 0.00310 0.01230 -0.00162 0.04279 -0.00376 94 4YY -0.01093 -0.00869 -0.02275 -0.05145 0.00316 95 4ZZ -0.01401 -0.01242 0.00779 -0.01876 -0.00227 96 4XY 0.01382 -0.00189 0.00788 -0.02440 0.00097 97 4XZ -0.03097 -0.00292 -0.02116 0.01443 -0.00810 98 4YZ 0.00140 -0.00262 -0.03168 -0.01270 -0.00487 99 11 C 1S 0.00216 0.00611 0.00138 0.00055 0.00224 100 2S -0.12855 -0.02541 -0.02701 -0.13404 -0.09960 101 2PX -0.02250 0.08753 -0.16638 0.22792 0.03849 102 2PY -0.05031 0.06462 0.09373 0.15881 -0.05142 103 2PZ 0.29380 0.09691 -0.01505 0.27931 0.17808 104 3S 0.15314 0.11816 -0.15332 0.09470 0.51737 105 3PX 0.05119 0.12173 0.18560 -0.29408 -0.26767 106 3PY -0.01579 -0.08907 -0.11673 -0.22579 -0.29008 107 3PZ -0.35100 0.06209 0.03742 -0.34302 -0.41392 108 4XX 0.00311 -0.01223 -0.00167 0.04280 0.00373 109 4YY -0.01093 0.00870 -0.02277 -0.05148 -0.00312 110 4ZZ -0.01404 0.01237 0.00788 -0.01875 0.00226 111 4XY -0.01379 -0.00183 -0.00787 0.02437 0.00096 112 4XZ -0.03097 0.00301 -0.02114 0.01449 0.00809 113 4YZ -0.00138 -0.00277 0.03164 0.01266 -0.00484 114 12 C 1S 0.01103 -0.00804 0.00088 -0.00432 0.01563 115 2S 0.05308 0.05990 -0.04809 -0.03024 -0.04691 116 2PX 0.13062 0.08887 -0.09567 -0.02961 0.36712 117 2PY -0.08087 -0.08481 0.13744 0.04796 -0.07462 118 2PZ -0.14800 0.06402 0.00655 -0.04367 0.02974 119 3S -0.43935 0.05494 0.22904 -0.14023 -1.05672 120 3PX -0.17402 -0.16722 0.05578 0.11810 -0.25298 121 3PY 0.41140 -0.01831 -0.31858 0.15387 0.73652 122 3PZ 0.45903 0.06950 -0.00148 0.00319 0.31108 123 4XX 0.01520 0.00041 -0.01095 -0.01732 -0.00240 124 4YY 0.01841 0.00185 0.03461 0.04328 -0.00835 125 4ZZ -0.01913 0.00186 -0.02416 -0.04412 -0.00489 126 4XY 0.00771 0.00448 -0.01513 0.00956 -0.00491 127 4XZ -0.00524 0.00128 0.00482 -0.02838 -0.03308 128 4YZ 0.03817 0.01020 -0.01438 0.00441 0.02585 129 13 C 1S -0.00367 0.00701 0.00582 0.00736 -0.03954 130 2S -0.15081 0.01197 0.15584 -0.06741 -0.06053 131 2PX 0.09104 0.03656 -0.18103 0.08482 0.07429 132 2PY 0.19868 -0.02558 -0.07179 0.06752 -0.25177 133 2PZ 0.03711 -0.02645 0.11014 -0.29643 -0.10635 134 3S 0.38188 -0.33178 -0.22462 0.09355 0.78787 135 3PX 0.00882 -0.15241 0.12420 0.06694 0.42571 136 3PY -0.23848 0.24293 0.15504 -0.14106 0.31767 137 3PZ -0.04123 -0.10640 -0.12496 0.29715 0.51375 138 4XX 0.02424 0.00654 -0.00113 -0.00946 0.02253 139 4YY -0.04821 -0.01003 0.03580 -0.02172 -0.06173 140 4ZZ 0.00358 0.00298 0.00879 0.03360 -0.00145 141 4XY -0.01061 -0.00401 -0.01019 -0.03080 -0.00323 142 4XZ -0.00442 -0.00200 0.02130 0.04192 -0.03482 143 4YZ 0.00393 -0.00484 -0.02107 -0.01777 -0.00902 144 14 C 1S -0.00374 -0.00701 0.00576 0.00739 0.03954 145 2S -0.15078 -0.01295 0.15581 -0.06736 0.06047 146 2PX 0.09110 -0.03567 -0.18114 0.08497 -0.07442 147 2PY -0.19882 -0.02586 0.07167 -0.06730 -0.25180 148 2PZ 0.03709 0.02537 0.11041 -0.29664 0.10615 149 3S 0.38379 0.33315 -0.22254 0.09282 -0.78797 150 3PX 0.01064 0.15202 0.12533 0.06654 -0.42576 151 3PY 0.23755 0.24346 -0.15419 0.14046 0.31806 152 3PZ -0.03952 0.10764 -0.12424 0.29713 -0.51356 153 4XX 0.02423 -0.00653 -0.00114 -0.00943 -0.02252 154 4YY -0.04821 0.00984 0.03579 -0.02176 0.06175 155 4ZZ 0.00357 -0.00299 0.00880 0.03363 0.00142 156 4XY 0.01059 -0.00399 0.01017 0.03076 -0.00321 157 4XZ -0.00444 0.00195 0.02131 0.04197 0.03479 158 4YZ -0.00399 -0.00491 0.02107 0.01771 -0.00895 159 15 C 1S 0.01109 0.00800 0.00094 -0.00433 -0.01564 160 2S 0.05307 -0.05966 -0.04834 -0.03014 0.04670 161 2PX 0.13082 -0.08827 -0.09595 -0.02948 -0.36704 162 2PY 0.08089 -0.08400 -0.13780 -0.04774 -0.07461 163 2PZ -0.14761 -0.06420 0.00619 -0.04378 -0.02982 164 3S -0.44143 -0.05647 0.22807 -0.14003 1.05722 165 3PX -0.17273 0.16667 0.05693 0.11774 0.25306 166 3PY -0.41293 -0.02018 0.31805 -0.15390 0.73723 167 3PZ 0.45979 -0.06940 -0.00115 0.00322 -0.31044 168 4XX 0.01520 -0.00038 -0.01095 -0.01732 0.00239 169 4YY 0.01848 -0.00196 0.03458 0.04330 0.00833 170 4ZZ -0.01919 -0.00182 -0.02414 -0.04413 0.00490 171 4XY -0.00772 0.00443 0.01516 -0.00951 -0.00491 172 4XZ -0.00524 -0.00137 0.00484 -0.02838 0.03306 173 4YZ -0.03814 0.01010 0.01448 -0.00433 0.02583 174 16 H 1S -0.03434 0.03295 -0.00663 0.21355 -0.07858 175 2S -0.03301 0.20094 0.05012 -0.06940 -0.20104 176 17 H 1S 0.08773 -0.00024 0.14801 0.00311 -0.06007 177 2S -0.06851 0.01384 -0.03728 0.01873 -0.04753 178 18 H 1S 0.03040 -0.03233 0.14813 0.18534 -0.10004 179 2S -0.13281 0.05485 0.02614 -0.24927 -0.22670 180 19 H 1S -0.03621 -0.00606 0.12855 0.23661 -0.16675 181 2S -0.04976 -0.12682 -0.07799 -0.06128 0.13147 182 20 H 1S -0.03633 0.00577 0.12850 0.23667 0.16674 183 2S -0.04913 0.12698 -0.07725 -0.06149 -0.13161 184 21 H 1S 0.03040 0.03183 0.14832 0.18530 0.10008 185 2S -0.13327 -0.05534 0.02571 -0.24918 0.22685 186 22 H 1S -0.03431 -0.03261 -0.00675 0.21365 0.07854 187 2S -0.03321 -0.20134 0.04906 -0.06906 0.20097 188 23 H 1S 0.08775 -0.00039 0.14802 0.00320 0.06013 189 2S -0.06849 -0.01368 -0.03743 0.01867 0.04748 76 77 78 79 80 V V V V V Eigenvalues -- 0.57467 0.60549 0.61900 0.63679 0.64623 1 1 C 1S 0.00466 0.00000 -0.00418 -0.00218 0.00001 2 2S -0.06291 -0.00006 -0.06890 -0.07585 0.00010 3 2PX -0.04753 0.00008 0.01910 0.02633 0.00004 4 2PY 0.00017 -0.01234 -0.00002 0.00002 -0.00269 5 2PZ 0.01032 -0.00010 -0.12373 -0.03518 -0.00003 6 3S 0.08098 0.00013 0.22554 0.14319 -0.00021 7 3PX 0.32472 -0.00011 0.14567 -0.01447 -0.00021 8 3PY -0.00033 -0.02451 0.00007 -0.00008 -0.07903 9 3PZ 0.07609 0.00035 0.54217 0.14795 0.00006 10 4XX 0.00809 0.00001 0.01860 -0.00695 0.00002 11 4YY -0.00965 0.00002 0.00152 0.02447 0.00001 12 4ZZ 0.00177 -0.00002 -0.02913 -0.02351 0.00000 13 4XY -0.00001 -0.02349 0.00001 0.00000 -0.01404 14 4XZ 0.02425 0.00001 0.03069 0.01743 -0.00002 15 4YZ 0.00000 -0.01307 0.00001 0.00000 0.00502 16 2 C 1S -0.00242 -0.01398 -0.01289 -0.00392 -0.00895 17 2S -0.28990 -0.27508 -0.23728 -0.07761 0.12467 18 2PX -0.11158 -0.24802 -0.18016 0.02010 -0.06877 19 2PY -0.04292 -0.27917 0.04571 -0.14365 -0.18532 20 2PZ -0.11430 -0.21639 -0.04794 -0.09275 -0.10005 21 3S 0.55297 0.71453 0.26845 0.48549 -0.74180 22 3PX 0.21169 0.65972 0.21862 0.03873 0.31448 23 3PY 0.12476 0.40061 -0.13142 0.45269 0.84565 24 3PZ 0.21020 0.55829 0.02845 0.04679 -0.10654 25 4XX 0.01661 0.02732 -0.02982 0.02371 0.04145 26 4YY -0.03312 -0.05326 -0.03418 0.01487 -0.03356 27 4ZZ -0.00417 0.00781 0.00773 -0.03245 0.00374 28 4XY 0.00821 0.00263 0.02018 0.00425 -0.00331 29 4XZ -0.01690 -0.00070 -0.01727 0.00245 -0.00242 30 4YZ 0.03498 0.00642 0.03065 0.05272 0.00875 31 3 C 1S -0.00239 0.01397 -0.01293 -0.00393 0.00894 32 2S -0.28973 0.27494 -0.23764 -0.07773 -0.12462 33 2PX -0.11117 0.24775 -0.18053 0.02013 0.06892 34 2PY 0.04264 -0.27927 -0.04536 0.14377 -0.18553 35 2PZ -0.11403 0.21640 -0.04832 -0.09258 0.10006 36 3S 0.55202 -0.71438 0.27008 0.48617 0.74143 37 3PX 0.21054 -0.65937 0.22000 0.03866 -0.31479 38 3PY -0.12502 0.40086 0.13127 -0.45228 0.84603 39 3PZ 0.20941 -0.55841 0.02989 0.04671 0.10671 40 4XX 0.01660 -0.02737 -0.02978 0.02369 -0.04148 41 4YY -0.03304 0.05324 -0.03421 0.01489 0.03353 42 4ZZ -0.00421 -0.00780 0.00772 -0.03248 -0.00370 43 4XY -0.00819 0.00258 -0.02018 -0.00424 -0.00330 44 4XZ -0.01691 0.00070 -0.01728 0.00246 0.00238 45 4YZ -0.03498 0.00642 -0.03068 -0.05270 0.00880 46 4 H 1S -0.07809 0.00000 -0.07368 -0.06627 0.00014 47 2S -0.16619 0.00007 -0.02022 0.04143 0.00010 48 5 H 1S -0.05599 -0.00013 -0.21427 -0.11977 0.00005 49 2S -0.02036 -0.00016 -0.26693 -0.05896 -0.00003 50 6 H 1S -0.08879 -0.09520 -0.13786 -0.22964 -0.17948 51 2S 0.03339 0.04662 0.10719 -0.18009 -0.27196 52 7 H 1S -0.08870 0.09496 -0.13795 -0.22954 0.17955 53 2S 0.03307 -0.04657 0.10750 -0.17985 0.27215 54 8 O 1S 0.00410 -0.00690 0.00146 0.00694 -0.00342 55 2S -0.00995 0.01796 -0.07143 -0.07659 0.04185 56 2PX -0.05576 0.08030 0.01996 0.02227 0.02449 57 2PY 0.08108 -0.12696 0.08271 0.14749 -0.03771 58 2PZ -0.03653 0.04683 -0.08769 -0.02393 -0.04094 59 3S -0.18983 0.50396 0.05998 -0.08165 0.04216 60 3PX 0.09434 -0.18598 0.00252 0.06866 -0.04864 61 3PY -0.05420 0.09674 -0.05600 -0.04562 -0.03657 62 3PZ 0.09090 -0.12726 0.01965 0.05544 -0.04687 63 4XX -0.02200 0.04659 -0.02071 -0.03138 0.03345 64 4YY 0.00079 -0.00586 -0.02446 -0.02902 0.00038 65 4ZZ 0.00311 0.00774 -0.02402 -0.01839 0.00356 66 4XY 0.01177 -0.01928 0.01043 0.01825 -0.00145 67 4XZ -0.03313 0.06066 -0.02442 -0.00957 0.01232 68 4YZ 0.00503 -0.01503 0.01277 0.00406 -0.00315 69 9 O 1S 0.00409 0.00690 0.00144 0.00694 0.00341 70 2S -0.00997 -0.01803 -0.07147 -0.07661 -0.04173 71 2PX -0.05586 -0.08025 0.02008 0.02228 -0.02437 72 2PY -0.08107 -0.12709 -0.08256 -0.14750 -0.03760 73 2PZ -0.03667 -0.04695 -0.08769 -0.02397 0.04095 74 3S -0.19018 -0.50391 0.06106 -0.08155 -0.04203 75 3PX 0.09454 0.18597 0.00207 0.06866 0.04854 76 3PY 0.05421 0.09676 0.05581 0.04554 -0.03667 77 3PZ 0.09115 0.12726 0.01943 0.05543 0.04673 78 4XX -0.02206 -0.04662 -0.02066 -0.03139 -0.03340 79 4YY 0.00080 0.00583 -0.02449 -0.02902 -0.00034 80 4ZZ 0.00310 -0.00776 -0.02404 -0.01839 -0.00352 81 4XY -0.01180 -0.01927 -0.01039 -0.01827 -0.00142 82 4XZ -0.03319 -0.06068 -0.02434 -0.00957 -0.01228 83 4YZ -0.00507 -0.01503 -0.01273 -0.00406 -0.00316 84 10 C 1S 0.01558 0.00148 -0.00881 -0.00149 -0.03159 85 2S -0.10466 0.10801 -0.00450 -0.02682 0.29246 86 2PX -0.04324 -0.08078 -0.12320 0.16173 -0.07557 87 2PY 0.31562 -0.01060 -0.18174 -0.23203 0.42758 88 2PZ 0.29900 -0.36429 -0.02923 0.13740 -0.03992 89 3S 0.32120 -0.41347 -0.11760 -0.07445 -1.22649 90 3PX 0.14525 0.16694 0.14358 -0.36666 0.21083 91 3PY -0.46800 0.09254 0.31454 0.59791 -0.97508 92 3PZ -0.31330 0.99086 0.10356 -0.48162 0.28446 93 4XX -0.01737 -0.02031 0.00494 0.04331 0.03418 94 4YY 0.03126 0.00695 -0.02414 -0.05760 -0.04431 95 4ZZ -0.00010 0.01719 0.00443 0.00670 -0.00150 96 4XY 0.01914 -0.00253 0.01483 0.00272 -0.00477 97 4XZ -0.00448 0.01018 -0.02309 -0.00629 -0.02428 98 4YZ 0.00809 0.00242 0.02780 0.05112 -0.02139 99 11 C 1S 0.01558 -0.00151 -0.00881 -0.00147 0.03159 100 2S -0.10468 -0.10794 -0.00443 -0.02703 -0.29247 101 2PX -0.04337 0.08078 -0.12336 0.16165 0.07539 102 2PY -0.31604 -0.01052 0.18181 0.23216 0.42727 103 2PZ 0.29882 0.36411 -0.02947 0.13757 0.04023 104 3S 0.32127 0.41318 -0.11795 -0.07347 1.22656 105 3PX 0.14531 -0.16704 0.14390 -0.36678 -0.21045 106 3PY 0.46851 0.09275 -0.31486 -0.59820 -0.97417 107 3PZ -0.31323 -0.99065 0.10455 -0.48226 -0.28499 108 4XX -0.01736 0.02034 0.00491 0.04328 -0.03423 109 4YY 0.03126 -0.00700 -0.02409 -0.05748 0.04441 110 4ZZ -0.00013 -0.01720 0.00440 0.00661 0.00144 111 4XY -0.01914 -0.00252 -0.01481 -0.00274 -0.00479 112 4XZ -0.00451 -0.01015 -0.02307 -0.00627 0.02426 113 4YZ -0.00805 0.00238 -0.02783 -0.05122 -0.02130 114 12 C 1S -0.04634 -0.02619 0.01409 0.01256 -0.00102 115 2S 0.03244 -0.00656 -0.11813 0.11269 0.02818 116 2PX 0.12997 0.04985 -0.03087 -0.15877 0.00104 117 2PY -0.12517 -0.10258 -0.01959 -0.20493 0.01460 118 2PZ -0.07632 -0.18484 0.06712 0.17170 0.47599 119 3S -0.15260 -0.31920 0.20974 -0.69222 -0.47019 120 3PX -0.44479 -0.45008 0.23810 0.33686 0.07687 121 3PY -0.00205 0.30638 0.18085 1.03713 0.25257 122 3PZ 0.00256 -0.14129 0.02343 -0.00419 -0.67596 123 4XX 0.02052 0.02112 0.01119 0.04993 0.01343 124 4YY -0.03099 -0.03329 -0.04552 -0.02833 -0.01770 125 4ZZ -0.03576 -0.02663 0.03476 -0.00280 0.00488 126 4XY -0.04085 -0.02573 -0.01118 0.02043 0.02178 127 4XZ -0.05645 -0.04831 0.02310 -0.01904 -0.01273 128 4YZ 0.01875 0.03572 0.00851 -0.02276 -0.00154 129 13 C 1S 0.02103 0.01790 -0.01742 -0.01113 -0.03919 130 2S -0.03459 -0.14905 -0.14801 -0.11194 0.04567 131 2PX -0.18544 0.04500 0.42896 -0.27083 -0.13822 132 2PY -0.29132 -0.06983 0.02749 0.09823 -0.18158 133 2PZ -0.12662 -0.25544 -0.19826 0.24742 0.08302 134 3S -0.07856 0.23024 0.43086 0.60638 0.16847 135 3PX 0.17146 -0.11905 -0.42017 0.56339 0.44395 136 3PY 0.32766 -0.28729 0.08149 -0.17876 0.07312 137 3PZ 0.00075 0.07543 0.19045 -0.01051 0.16170 138 4XX -0.00110 0.00498 -0.00281 -0.03398 -0.02023 139 4YY 0.03075 -0.00898 -0.01520 -0.02857 -0.04156 140 4ZZ -0.00804 -0.00468 -0.03587 0.04570 0.02863 141 4XY 0.01557 0.00202 -0.00167 0.04490 -0.01278 142 4XZ 0.01318 0.01790 -0.04548 -0.00031 -0.02527 143 4YZ 0.02104 0.00075 0.04356 0.01249 -0.00434 144 14 C 1S 0.02103 -0.01794 -0.01740 -0.01105 0.03919 145 2S -0.03450 0.14879 -0.14818 -0.11211 -0.04558 146 2PX -0.18531 -0.04433 0.42904 -0.27104 0.13827 147 2PY 0.29146 -0.07034 -0.02742 -0.09867 -0.18156 148 2PZ -0.12625 0.25508 -0.19859 0.24742 -0.08318 149 3S -0.07896 -0.22938 0.43131 0.60612 -0.16892 150 3PX 0.17126 0.11847 -0.42013 0.56326 -0.44420 151 3PY -0.32809 -0.28698 -0.08110 0.17889 0.07337 152 3PZ 0.00034 -0.07517 0.19047 -0.01116 -0.16181 153 4XX -0.00111 -0.00499 -0.00280 -0.03400 0.02026 154 4YY 0.03079 0.00892 -0.01513 -0.02847 0.04159 155 4ZZ -0.00808 0.00467 -0.03596 0.04566 -0.02867 156 4XY -0.01557 0.00204 0.00171 -0.04491 -0.01276 157 4XZ 0.01314 -0.01795 -0.04546 -0.00030 0.02524 158 4YZ -0.02100 0.00072 -0.04352 -0.01258 -0.00424 159 15 C 1S -0.04632 0.02624 0.01407 0.01254 0.00102 160 2S 0.03255 0.00641 -0.11810 0.11276 -0.02828 161 2PX 0.13012 -0.05017 -0.03063 -0.15882 -0.00084 162 2PY 0.12520 -0.10276 0.01968 0.20497 0.01480 163 2PZ -0.07613 0.18498 0.06671 0.17136 -0.47617 164 3S -0.15261 0.31926 0.20907 -0.69174 0.47069 165 3PX -0.44477 0.45114 0.23732 0.33624 -0.07724 166 3PY 0.00235 0.30550 -0.18138 -1.03690 0.25279 167 3PZ 0.00277 0.14146 0.02336 -0.00458 0.67650 168 4XX 0.02053 -0.02114 0.01123 0.04994 -0.01346 169 4YY -0.03096 0.03319 -0.04554 -0.02834 0.01771 170 4ZZ -0.03576 0.02676 0.03471 -0.00279 -0.00487 171 4XY 0.04086 -0.02579 0.01118 -0.02041 0.02178 172 4XZ -0.05639 0.04833 0.02307 -0.01905 0.01277 173 4YZ -0.01872 0.03573 -0.00866 0.02275 -0.00154 174 16 H 1S -0.05618 -0.05970 -0.12195 0.10615 -0.06750 175 2S -0.02802 0.00396 -0.00005 0.20499 -0.19101 176 17 H 1S 0.00583 0.01136 -0.00396 0.05495 0.05705 177 2S 0.00858 0.07797 -0.00859 0.14546 0.21604 178 18 H 1S -0.26026 -0.16281 -0.12926 -0.07990 -0.00909 179 2S 0.09712 -0.03107 0.00560 -0.40132 -0.06616 180 19 H 1S -0.00329 0.05354 -0.27747 -0.11976 -0.11444 181 2S 0.00419 -0.07029 0.03202 0.19766 0.16038 182 20 H 1S -0.00333 -0.05381 -0.27735 -0.11952 0.11455 183 2S 0.00412 0.07043 0.03198 0.19729 -0.16053 184 21 H 1S -0.26016 0.16277 -0.12941 -0.07991 0.00917 185 2S 0.09717 0.03081 0.00560 -0.40107 0.06643 186 22 H 1S -0.05616 0.05966 -0.12204 0.10618 0.06740 187 2S -0.02796 -0.00385 -0.00004 0.20531 0.19075 188 23 H 1S 0.00583 -0.01149 -0.00392 0.05494 -0.05711 189 2S 0.00859 -0.07786 -0.00856 0.14536 -0.21614 81 82 83 84 85 V V V V V Eigenvalues -- 0.67782 0.68828 0.70862 0.72263 0.74506 1 1 C 1S 0.00001 -0.00001 0.01304 0.00775 -0.00001 2 2S 0.00005 -0.00008 0.05463 0.09206 -0.00003 3 2PX 0.00006 -0.00005 0.06724 0.07117 -0.00001 4 2PY -0.04972 -0.11999 0.00002 0.00000 0.02842 5 2PZ -0.00010 0.00013 -0.20816 -0.08735 0.00011 6 3S -0.00016 0.00016 -0.14527 -0.21432 0.00008 7 3PX -0.00032 0.00021 -0.39470 -0.27994 0.00016 8 3PY 0.10933 0.19872 -0.00006 -0.00002 -0.15244 9 3PZ 0.00010 -0.00035 0.33255 0.18600 -0.00010 10 4XX 0.00000 -0.00002 0.00365 0.01376 0.00002 11 4YY 0.00001 0.00000 -0.00333 0.02460 -0.00001 12 4ZZ 0.00000 0.00001 0.01096 -0.00909 -0.00002 13 4XY -0.01351 -0.01329 0.00001 0.00000 -0.01917 14 4XZ -0.00002 0.00001 -0.03945 -0.00758 0.00001 15 4YZ -0.00709 -0.01343 0.00001 -0.00001 -0.00026 16 2 C 1S -0.00471 -0.01032 0.00338 -0.01238 -0.00417 17 2S -0.10658 0.07430 0.23201 -0.06347 -0.36528 18 2PX -0.28222 0.04708 0.07017 -0.03550 -0.32938 19 2PY 0.01968 -0.18500 0.12127 -0.03031 0.46121 20 2PZ 0.11070 -0.14668 0.17548 0.11667 0.03590 21 3S 0.44262 -0.68039 -0.78807 0.35927 2.12406 22 3PX 0.65985 0.01166 -0.23642 -0.09964 1.11756 23 3PY -0.14815 0.94818 -0.42369 0.18650 -1.35076 24 3PZ -0.13283 0.18978 -0.46685 -0.11733 0.60265 25 4XX -0.01318 0.04526 -0.03277 -0.02781 -0.01374 26 4YY 0.00340 -0.03740 0.00982 -0.00421 0.06593 27 4ZZ -0.00409 -0.01086 0.03340 0.01243 -0.02743 28 4XY 0.00606 -0.00563 -0.03989 0.01215 0.01782 29 4XZ 0.00768 0.00539 -0.00984 -0.01250 -0.00410 30 4YZ 0.00172 0.00875 0.01072 0.01313 0.00662 31 3 C 1S 0.00472 0.01033 0.00338 -0.01239 0.00415 32 2S 0.10673 -0.07452 0.23203 -0.06334 0.36518 33 2PX 0.28235 -0.04705 0.06996 -0.03556 0.32914 34 2PY 0.01970 -0.18493 -0.12132 0.03053 0.46106 35 2PZ -0.11050 0.14625 0.17568 0.11676 -0.03568 36 3S -0.44298 0.68108 -0.78795 0.35868 -2.12376 37 3PX -0.66028 -0.01146 -0.23611 -0.09989 -1.11712 38 3PY -0.14809 0.94787 0.42433 -0.18687 -1.35030 39 3PZ 0.13240 -0.18878 -0.46747 -0.11800 -0.60300 40 4XX 0.01312 -0.04520 -0.03280 -0.02780 0.01375 41 4YY -0.00338 0.03738 0.00983 -0.00424 -0.06597 42 4ZZ 0.00414 0.01082 0.03340 0.01243 0.02743 43 4XY 0.00607 -0.00565 0.03989 -0.01213 0.01780 44 4XZ -0.00768 -0.00540 -0.00982 -0.01252 0.00413 45 4YZ 0.00174 0.00876 -0.01073 -0.01314 0.00660 46 4 H 1S 0.00013 -0.00013 0.23401 0.07245 -0.00003 47 2S 0.00018 -0.00017 0.23019 0.20860 -0.00017 48 5 H 1S 0.00010 -0.00001 0.14819 -0.00144 -0.00014 49 2S -0.00002 0.00022 -0.24807 -0.03824 0.00011 50 6 H 1S -0.02865 -0.19285 -0.03958 -0.07259 -0.06045 51 2S 0.03221 -0.14898 0.08374 -0.04521 0.48337 52 7 H 1S 0.02869 0.19295 -0.03951 -0.07256 0.06041 53 2S -0.03211 0.14882 0.08364 -0.04537 -0.48329 54 8 O 1S -0.00161 -0.00609 -0.01144 0.00190 -0.00793 55 2S -0.04460 0.01377 0.01282 0.04079 -0.06470 56 2PX 0.09093 0.05762 0.20934 0.05404 0.09324 57 2PY -0.05283 -0.09915 -0.08883 0.03716 -0.02707 58 2PZ -0.06587 -0.10077 -0.09148 -0.00008 -0.04743 59 3S 0.31482 0.20110 0.44565 -0.08649 0.64034 60 3PX -0.05625 -0.09526 -0.28505 0.01493 -0.25140 61 3PY 0.07095 0.03247 0.12035 0.00568 0.15908 62 3PZ -0.02784 0.03727 -0.06590 -0.00616 -0.13162 63 4XX -0.00685 0.02823 0.04102 0.02549 -0.01193 64 4YY -0.01109 -0.01142 -0.00423 0.00959 0.00570 65 4ZZ -0.00352 0.00119 -0.01526 0.00682 -0.03603 66 4XY -0.00092 0.00320 -0.00484 0.00370 -0.02715 67 4XZ 0.01855 0.00534 0.02733 0.00768 0.02339 68 4YZ -0.01850 0.01235 -0.01356 0.01420 -0.04447 69 9 O 1S 0.00160 0.00611 -0.01144 0.00191 0.00794 70 2S 0.04466 -0.01381 0.01282 0.04074 0.06477 71 2PX -0.09076 -0.05786 0.20935 0.05404 -0.09342 72 2PY -0.05281 -0.09928 0.08885 -0.03725 -0.02699 73 2PZ 0.06582 0.10078 -0.09150 -0.00014 0.04752 74 3S -0.31464 -0.20163 0.44547 -0.08671 -0.64079 75 3PX 0.05611 0.09557 -0.28489 0.01509 0.25163 76 3PY 0.07085 0.03266 -0.12034 -0.00555 0.15910 77 3PZ 0.02773 -0.03719 -0.06584 -0.00609 0.13168 78 4XX 0.00690 -0.02829 0.04102 0.02548 0.01192 79 4YY 0.01111 0.01140 -0.00423 0.00958 -0.00565 80 4ZZ 0.00352 -0.00116 -0.01523 0.00681 0.03605 81 4XY -0.00091 0.00320 0.00482 -0.00373 -0.02713 82 4XZ -0.01853 -0.00538 0.02733 0.00766 -0.02341 83 4YZ -0.01849 0.01237 0.01356 -0.01419 -0.04450 84 10 C 1S 0.00798 0.02504 0.00228 -0.02535 -0.00465 85 2S -0.16499 -0.26120 0.04173 0.13677 0.02134 86 2PX 0.08383 -0.04502 0.07844 -0.04927 0.09244 87 2PY -0.01292 -0.47084 0.02261 -0.30077 0.00070 88 2PZ 0.26590 0.15509 0.15206 -0.15058 -0.06759 89 3S 0.56639 0.90144 -0.05185 -1.05342 0.01727 90 3PX -0.25719 -0.05377 -0.28979 0.18055 -0.25442 91 3PY 0.32776 1.37141 0.12718 0.70371 0.00540 92 3PZ -0.93239 -0.64938 -0.37087 0.49671 0.28403 93 4XX 0.00530 -0.01003 0.01133 0.03568 -0.00352 94 4YY -0.00154 0.04254 -0.00394 -0.01059 -0.00007 95 4ZZ -0.00691 -0.02919 0.00001 -0.05460 -0.00039 96 4XY 0.00210 -0.00171 -0.01252 -0.03227 0.00038 97 4XZ -0.00642 -0.01830 0.01277 -0.00438 0.01384 98 4YZ -0.00107 0.00024 0.04778 -0.00448 0.00444 99 11 C 1S -0.00798 -0.02503 0.00225 -0.02535 0.00465 100 2S 0.16504 0.26106 0.04204 0.13687 -0.02138 101 2PX -0.08397 0.04479 0.07847 -0.04917 -0.09248 102 2PY -0.01270 -0.47078 -0.02343 0.30053 0.00062 103 2PZ -0.26590 -0.15566 0.15202 -0.15015 0.06766 104 3S -0.56664 -0.90099 -0.05272 -1.05365 -0.01681 105 3PX 0.25749 0.05431 -0.28956 0.18029 0.25457 106 3PY 0.32682 1.37112 -0.12448 -0.70307 0.00573 107 3PZ 0.93282 0.65092 -0.37091 0.49553 -0.28443 108 4XX -0.00530 0.00999 0.01132 0.03568 0.00352 109 4YY 0.00155 -0.04253 -0.00392 -0.01064 0.00005 110 4ZZ 0.00690 0.02921 0.00001 -0.05454 0.00042 111 4XY 0.00209 -0.00176 0.01249 0.03225 0.00038 112 4XZ 0.00641 0.01827 0.01278 -0.00435 -0.01383 113 4YZ -0.00106 0.00021 -0.04779 0.00454 0.00442 114 12 C 1S 0.01485 -0.00375 -0.02267 0.00055 -0.00011 115 2S -0.23454 -0.07691 0.27907 -0.10583 -0.09742 116 2PX 0.16703 0.00439 -0.35163 0.08738 0.33249 117 2PY 0.17316 0.17002 -0.27899 -0.09106 -0.05518 118 2PZ 0.05642 0.02926 0.08497 -0.63553 -0.09448 119 3S 0.99629 -0.07001 -0.63949 0.41396 0.02847 120 3PX 0.01024 -0.15803 0.92083 0.16704 -0.61430 121 3PY -0.64710 -0.28603 0.59571 0.21348 0.14421 122 3PZ -0.15924 -0.00446 -0.17920 1.56085 0.17511 123 4XX -0.03997 0.00719 -0.00254 -0.00473 0.00579 124 4YY 0.01358 -0.02138 -0.01192 -0.04209 0.01845 125 4ZZ 0.03020 0.01235 0.00401 0.03001 -0.03232 126 4XY -0.00463 -0.00976 0.00072 -0.01695 -0.01525 127 4XZ 0.02744 -0.02299 -0.02028 -0.00637 -0.00072 128 4YZ 0.00316 -0.03626 -0.00776 -0.01626 0.01007 129 13 C 1S -0.04735 -0.03154 0.02874 0.01461 -0.02476 130 2S 0.13026 -0.06965 0.15334 0.09967 0.14594 131 2PX 0.40778 -0.30414 0.06699 -0.09305 -0.28337 132 2PY -0.22621 -0.12024 -0.23327 -0.10847 -0.08114 133 2PZ -0.25073 0.10144 -0.20130 0.02099 0.25054 134 3S -0.60500 0.39516 0.38296 0.45510 -0.30237 135 3PX -0.75298 0.70162 -0.01456 0.38538 0.83332 136 3PY 0.36780 -0.23699 0.36761 0.26796 0.05445 137 3PZ 0.37900 0.02725 0.48184 -0.01646 -0.47824 138 4XX 0.01685 -0.01273 0.02249 0.01211 0.00156 139 4YY -0.04799 -0.01647 0.03846 0.02658 -0.01474 140 4ZZ -0.01953 -0.00297 0.00621 0.00014 0.01593 141 4XY 0.00143 0.00879 0.02994 0.03889 -0.01243 142 4XZ -0.05010 -0.03024 0.06042 0.03091 -0.00987 143 4YZ -0.00651 0.00991 0.03260 0.01910 -0.00719 144 14 C 1S 0.04737 0.03148 0.02879 0.01462 0.02472 145 2S -0.12999 0.06933 0.15335 0.09966 -0.14590 146 2PX -0.40760 0.30403 0.06793 -0.09268 0.28340 147 2PY -0.22616 -0.12076 0.23309 0.10830 -0.08127 148 2PZ 0.25028 -0.10115 -0.20147 0.02100 -0.25047 149 3S 0.60479 -0.39556 0.38275 0.45501 0.30166 150 3PX 0.75283 -0.70166 -0.01618 0.38476 -0.83336 151 3PY 0.36772 -0.23598 -0.36871 -0.26823 0.05489 152 3PZ -0.37843 -0.02808 0.48214 -0.01663 0.47798 153 4XX -0.01681 0.01272 0.02250 0.01209 -0.00160 154 4YY 0.04804 0.01636 0.03857 0.02665 0.01473 155 4ZZ 0.01950 0.00297 0.00613 0.00009 -0.01593 156 4XY 0.00141 0.00881 -0.02998 -0.03891 -0.01242 157 4XZ 0.05015 0.03013 0.06042 0.03086 0.00981 158 4YZ -0.00650 0.00997 -0.03257 -0.01907 -0.00714 159 15 C 1S -0.01487 0.00379 -0.02265 0.00056 0.00012 160 2S 0.23466 0.07653 0.27909 -0.10581 0.09731 161 2PX -0.16700 -0.00385 -0.35159 0.08743 -0.33216 162 2PY 0.17334 0.16964 0.27916 0.09154 -0.05514 163 2PZ -0.05647 -0.02891 0.08514 -0.63553 0.09470 164 3S -0.99629 0.07059 -0.63904 0.41438 -0.02832 165 3PX -0.01039 0.15678 0.92166 0.16724 0.61346 166 3PY -0.64707 -0.28552 -0.59589 -0.21458 0.14406 167 3PZ 0.15905 0.00396 -0.17919 1.56114 -0.17572 168 4XX 0.03994 -0.00719 -0.00257 -0.00473 -0.00578 169 4YY -0.01357 0.02148 -0.01190 -0.04213 -0.01847 170 4ZZ -0.03019 -0.01242 0.00404 0.03007 0.03233 171 4XY -0.00462 -0.00978 -0.00073 0.01692 -0.01529 172 4XZ -0.02744 0.02301 -0.02024 -0.00632 0.00074 173 4YZ 0.00317 -0.03627 0.00770 0.01617 0.01000 174 16 H 1S 0.06343 0.12403 0.06963 0.00670 -0.05910 175 2S 0.17715 0.29981 0.13158 -0.12681 0.04595 176 17 H 1S -0.09578 -0.16744 -0.02204 -0.21139 0.01980 177 2S -0.16261 -0.29666 0.20819 0.09541 0.09607 178 18 H 1S 0.07497 -0.18595 -0.04155 -0.09155 0.06895 179 2S 0.09128 0.10609 -0.21164 -0.00679 -0.08038 180 19 H 1S -0.17484 -0.12548 0.08939 0.06721 -0.03631 181 2S 0.06333 0.34287 0.05966 0.07136 0.11562 182 20 H 1S 0.17503 0.12529 0.08961 0.06728 0.03611 183 2S -0.06338 -0.34290 0.05914 0.07120 -0.11549 184 21 H 1S -0.07495 0.18609 -0.04119 -0.09139 -0.06893 185 2S -0.09115 -0.10599 -0.21173 -0.00661 0.08036 186 22 H 1S -0.06342 -0.12410 0.06930 0.00656 0.05910 187 2S -0.17738 -0.29998 0.13127 -0.12687 -0.04589 188 23 H 1S 0.09580 0.16752 -0.02189 -0.21144 -0.01969 189 2S 0.16269 0.29647 0.20855 0.09558 -0.09598 86 87 88 89 90 V V V V V Eigenvalues -- 0.77135 0.77857 0.80106 0.80766 0.81614 1 1 C 1S -0.02011 -0.03739 -0.00005 -0.04925 0.00011 2 2S -0.13771 -0.16720 0.00045 0.31117 -0.06286 3 2PX -0.00718 -0.18393 0.00011 0.26330 0.50905 4 2PY -0.00002 0.00003 -0.06048 0.00003 0.00002 5 2PZ 0.10360 0.35387 0.00012 -0.03232 -0.61897 6 3S 0.21232 0.48744 -0.00060 -0.43805 0.08192 7 3PX 0.37861 0.86836 -0.00035 -0.72077 -1.00864 8 3PY 0.00004 -0.00017 0.10804 0.00004 -0.00006 9 3PZ -0.00557 -0.90732 -0.00050 -0.07106 1.24081 10 4XX -0.00680 -0.08740 -0.00013 -0.11186 -0.13109 11 4YY -0.07594 -0.03247 0.00013 0.10598 -0.00990 12 4ZZ 0.00896 0.04599 0.00001 -0.00862 0.13227 13 4XY -0.00001 -0.00001 0.00358 0.00003 0.00000 14 4XZ 0.02824 0.05095 0.00001 -0.00592 0.04043 15 4YZ -0.00002 -0.00001 -0.00149 0.00002 -0.00002 16 2 C 1S 0.00229 0.01591 -0.00726 0.00218 0.00562 17 2S -0.06104 -0.02479 0.07086 0.18559 -0.07718 18 2PX -0.25906 0.19848 0.03101 0.12441 0.02636 19 2PY 0.07401 0.09693 -0.32931 -0.11264 -0.02721 20 2PZ 0.13562 -0.21810 0.19923 0.27570 -0.05395 21 3S 0.09285 -0.53377 -0.92218 0.13017 0.07862 22 3PX 0.20795 -0.31716 -0.45670 -0.35393 0.02120 23 3PY -0.20876 -0.51843 1.60107 0.34342 0.06494 24 3PZ -0.07585 0.28374 -0.54997 -0.41810 -0.01844 25 4XX -0.01874 0.00418 0.02085 -0.02253 -0.01207 26 4YY -0.01875 -0.02155 -0.05749 0.03282 -0.00525 27 4ZZ 0.04120 0.02448 0.00766 0.00440 0.01788 28 4XY -0.03470 -0.05039 -0.00393 0.03329 0.00005 29 4XZ 0.03453 0.03995 0.00702 0.04228 -0.00444 30 4YZ -0.06531 -0.01542 -0.00387 0.03376 -0.00868 31 3 C 1S 0.00230 0.01593 0.00726 0.00215 0.00562 32 2S -0.06134 -0.02471 -0.07049 0.18558 -0.07707 33 2PX -0.25925 0.19861 -0.03054 0.12456 0.02628 34 2PY -0.07436 -0.09657 -0.32899 0.11325 0.02721 35 2PZ 0.13584 -0.21761 -0.19883 0.27577 -0.05377 36 3S 0.09394 -0.53491 0.92220 0.12890 0.07842 37 3PX 0.20832 -0.31811 0.45547 -0.35508 0.02157 38 3PY 0.20939 0.51708 1.60032 -0.34646 -0.06476 39 3PZ -0.07641 0.28215 0.54968 -0.41803 -0.01898 40 4XX -0.01875 0.00416 -0.02097 -0.02251 -0.01206 41 4YY -0.01876 -0.02162 0.05755 0.03272 -0.00524 42 4ZZ 0.04123 0.02451 -0.00762 0.00442 0.01787 43 4XY 0.03468 0.05038 -0.00394 -0.03329 -0.00005 44 4XZ 0.03452 0.03998 -0.00695 0.04228 -0.00443 45 4YZ 0.06528 0.01541 -0.00396 -0.03373 0.00867 46 4 H 1S -0.16265 -0.49104 -0.00065 -0.58602 -0.55036 47 2S -0.20024 -0.42864 0.00083 0.98885 1.36966 48 5 H 1S -0.08955 -0.01474 -0.00019 -0.20657 0.54514 49 2S -0.05596 0.34836 0.00043 0.12890 -1.34455 50 6 H 1S 0.30966 0.23073 0.01158 -0.05201 0.00815 51 2S -0.27281 0.22600 -0.71896 -0.27045 -0.10747 52 7 H 1S 0.30966 0.23086 -0.01167 -0.05195 0.00815 53 2S -0.27306 0.22481 0.71841 -0.27132 -0.10763 54 8 O 1S -0.00765 -0.00464 -0.00315 0.00979 -0.00215 55 2S -0.01551 -0.19634 -0.03814 -0.13164 -0.01792 56 2PX -0.08540 -0.10451 0.08753 -0.16812 -0.05081 57 2PY -0.18648 -0.05649 -0.01188 0.12055 -0.00484 58 2PZ -0.05564 -0.05498 -0.13329 -0.05832 0.09649 59 3S 0.09142 0.45969 0.01603 0.20760 0.02214 60 3PX 0.01493 -0.10150 -0.08707 0.17050 0.12283 61 3PY 0.15707 -0.03144 -0.10006 -0.10327 0.01227 62 3PZ 0.08157 0.04165 0.09192 0.03426 -0.20248 63 4XX -0.01384 -0.04113 -0.00330 0.01725 0.02345 64 4YY 0.01999 -0.05448 -0.04234 -0.08482 -0.00229 65 4ZZ -0.02762 -0.08427 0.00088 -0.03588 -0.04409 66 4XY -0.02876 -0.00831 0.02730 0.02148 0.02763 67 4XZ -0.02729 -0.01580 -0.01311 0.04417 -0.01826 68 4YZ -0.01450 -0.04457 0.00422 0.00447 -0.03408 69 9 O 1S -0.00765 -0.00464 0.00317 0.00978 -0.00214 70 2S -0.01549 -0.19645 0.03783 -0.13160 -0.01796 71 2PX -0.08541 -0.10446 -0.08769 -0.16805 -0.05076 72 2PY 0.18650 0.05647 -0.01219 -0.12042 0.00480 73 2PZ -0.05551 -0.05510 0.13315 -0.05850 0.09644 74 3S 0.09133 0.45936 -0.01520 0.20774 0.02210 75 3PX 0.01497 -0.10128 0.08705 0.17021 0.12288 76 3PY -0.15709 0.03161 -0.09989 0.10337 -0.01224 77 3PZ 0.08138 0.04188 -0.09193 0.03442 -0.20249 78 4XX -0.01384 -0.04119 0.00338 0.01729 0.02342 79 4YY 0.02001 -0.05456 0.04216 -0.08487 -0.00230 80 4ZZ -0.02761 -0.08424 -0.00101 -0.03587 -0.04409 81 4XY 0.02878 0.00826 0.02723 -0.02154 -0.02764 82 4XZ -0.02728 -0.01584 0.01322 0.04417 -0.01828 83 4YZ 0.01453 0.04455 0.00424 -0.00449 0.03409 84 10 C 1S 0.00382 -0.00604 0.00301 0.01096 -0.00092 85 2S 0.11369 -0.10529 -0.06582 0.14121 -0.13415 86 2PX -0.09186 0.04737 0.06680 0.01911 -0.22865 87 2PY -0.03268 -0.12734 0.19340 0.03459 0.04464 88 2PZ 0.16186 -0.07145 0.08285 0.01014 -0.01093 89 3S -0.14598 -0.22529 -0.00720 -0.31273 0.37072 90 3PX 0.00598 -0.24998 -0.11144 0.10932 0.27452 91 3PY 0.25557 0.34264 -1.01576 0.10635 -0.18155 92 3PZ -0.57242 0.22955 -0.39499 -0.16454 0.07693 93 4XX 0.02279 -0.00079 -0.02969 0.01945 -0.00003 94 4YY -0.00533 -0.03619 -0.02299 -0.00088 -0.00474 95 4ZZ 0.00121 0.00756 0.04574 0.01033 -0.01617 96 4XY -0.03408 -0.01145 0.00936 0.06611 -0.05619 97 4XZ 0.01148 -0.03418 -0.05487 -0.02051 0.03940 98 4YZ 0.07807 -0.00849 -0.00357 -0.00913 0.00708 99 11 C 1S 0.00383 -0.00603 -0.00298 0.01099 -0.00092 100 2S 0.11361 -0.10541 0.06609 0.14091 -0.13428 101 2PX -0.09206 0.04719 -0.06692 0.01975 -0.22923 102 2PY 0.03271 0.12774 0.19360 -0.03556 -0.04433 103 2PZ 0.16175 -0.07155 -0.08261 0.01066 -0.01121 104 3S -0.14554 -0.22498 0.00522 -0.31253 0.37099 105 3PX 0.00638 -0.24938 0.11160 0.10693 0.27627 106 3PY -0.25549 -0.34382 -1.01748 -0.10193 0.18009 107 3PZ -0.57246 0.22994 0.39374 -0.16719 0.07808 108 4XX 0.02279 -0.00080 0.02978 0.01942 -0.00003 109 4YY -0.00520 -0.03618 0.02292 -0.00098 -0.00472 110 4ZZ 0.00109 0.00756 -0.04573 0.01045 -0.01620 111 4XY 0.03408 0.01147 0.00917 -0.06611 0.05617 112 4XZ 0.01151 -0.03422 0.05476 -0.02063 0.03944 113 4YZ -0.07807 0.00846 -0.00348 0.00911 -0.00705 114 12 C 1S 0.00464 0.00186 0.01843 -0.00527 0.00186 115 2S 0.12133 0.03075 -0.14346 0.13249 0.00981 116 2PX 0.28775 -0.32736 0.34965 0.13667 -0.06851 117 2PY -0.33568 -0.07723 0.01399 -0.13523 0.07105 118 2PZ 0.07965 -0.15222 -0.14962 -0.02680 0.05629 119 3S -0.06548 -0.43482 0.15005 0.03559 -0.18799 120 3PX -0.29551 0.85591 -0.29209 -0.26588 0.09292 121 3PY 0.73803 0.44857 0.24624 0.05092 -0.10522 122 3PZ -0.27767 0.62001 0.85923 0.10434 -0.12579 123 4XX 0.01671 -0.00350 -0.00783 -0.01541 -0.01098 124 4YY -0.01878 0.00288 -0.03486 0.01802 0.00085 125 4ZZ 0.00556 -0.01343 0.04320 0.00372 0.01084 126 4XY 0.02083 -0.03493 0.02430 0.01600 0.00163 127 4XZ 0.03514 -0.00029 -0.00738 0.00284 -0.01101 128 4YZ 0.01477 -0.01459 -0.00005 0.00179 -0.00478 129 13 C 1S -0.01652 0.01281 -0.00315 0.01293 -0.00691 130 2S 0.28321 -0.12386 -0.08881 0.06916 -0.03454 131 2PX 0.02783 -0.05758 -0.01015 0.16199 -0.07143 132 2PY 0.09262 -0.13776 0.44072 -0.08489 0.03909 133 2PZ 0.15370 -0.09372 0.09515 -0.00772 -0.01952 134 3S -0.38797 0.99530 1.14414 -0.10151 0.02480 135 3PX 0.06837 0.24849 0.73614 -0.22897 0.09553 136 3PY -0.27163 0.44005 -1.05505 0.06851 -0.03316 137 3PZ -0.13540 0.33302 0.22687 -0.07094 0.11245 138 4XX -0.00628 0.01618 -0.02265 0.01885 0.00597 139 4YY 0.01753 0.00631 0.06220 0.00375 -0.00383 140 4ZZ 0.01095 -0.01246 -0.03019 -0.00372 -0.01212 141 4XY 0.02109 0.03054 -0.00667 -0.02694 0.01054 142 4XZ -0.00351 0.02099 -0.02084 0.02559 -0.01429 143 4YZ 0.00773 0.04836 -0.01406 -0.02004 0.00783 144 14 C 1S -0.01651 0.01284 0.00319 0.01290 -0.00690 145 2S 0.28335 -0.12399 0.08898 0.06906 -0.03461 146 2PX 0.02775 -0.05736 0.01061 0.16204 -0.07136 147 2PY -0.09290 0.13729 0.44120 0.08407 -0.03907 148 2PZ 0.15392 -0.09345 -0.09487 -0.00741 -0.01963 149 3S -0.38882 0.99576 -1.14247 -0.09888 0.02453 150 3PX 0.06828 0.24811 -0.73629 -0.22743 0.09504 151 3PY 0.27165 -0.43969 -1.05559 -0.06596 0.03292 152 3PZ -0.13590 0.33287 -0.22740 -0.07134 0.11279 153 4XX -0.00629 0.01615 0.02272 0.01884 0.00595 154 4YY 0.01757 0.00648 -0.06214 0.00382 -0.00381 155 4ZZ 0.01095 -0.01256 0.03014 -0.00377 -0.01214 156 4XY -0.02107 -0.03054 -0.00673 0.02690 -0.01052 157 4XZ -0.00355 0.02095 0.02092 0.02556 -0.01430 158 4YZ -0.00771 -0.04831 -0.01423 0.02004 -0.00780 159 15 C 1S 0.00463 0.00187 -0.01844 -0.00521 0.00184 160 2S 0.12122 0.03078 0.14383 0.13200 0.00998 161 2PX 0.28804 -0.32717 -0.34964 0.13751 -0.06861 162 2PY 0.33551 0.07765 0.01468 0.13501 -0.07108 163 2PZ 0.07999 -0.15191 0.14918 -0.02751 0.05650 164 3S -0.06488 -0.43535 -0.15043 0.03770 -0.18888 165 3PX -0.29595 0.85593 0.29300 -0.26732 0.09337 166 3PY -0.73737 -0.44978 0.24546 -0.05103 0.10544 167 3PZ -0.27852 0.61892 -0.85685 0.10822 -0.12708 168 4XX 0.01671 -0.00353 0.00783 -0.01540 -0.01099 169 4YY -0.01875 0.00287 0.03485 0.01792 0.00086 170 4ZZ 0.00552 -0.01340 -0.04321 0.00386 0.01084 171 4XY -0.02087 0.03488 0.02431 -0.01599 -0.00164 172 4XZ 0.03512 -0.00026 0.00740 0.00286 -0.01102 173 4YZ -0.01485 0.01457 0.00005 -0.00175 0.00476 174 16 H 1S 0.17432 -0.06570 -0.23363 -0.02213 0.16210 175 2S 0.12506 0.19537 0.06059 0.13268 -0.43607 176 17 H 1S -0.09769 0.00978 -0.23411 0.30394 -0.23544 177 2S 0.45588 -0.21990 0.31008 -0.04809 0.22844 178 18 H 1S 0.06054 -0.02152 0.06775 0.09876 -0.02438 179 2S -0.31297 -0.20135 -0.03416 -0.06852 0.08487 180 19 H 1S -0.16359 -0.04459 0.06097 0.16779 -0.06381 181 2S 0.21460 0.06352 0.49682 -0.24873 0.14523 182 20 H 1S -0.16356 -0.04440 -0.06078 0.16783 -0.06378 183 2S 0.21439 0.06355 -0.49706 -0.24777 0.14510 184 21 H 1S 0.06056 -0.02130 -0.06756 0.09878 -0.02438 185 2S -0.31286 -0.20168 0.03335 -0.06824 0.08494 186 22 H 1S 0.17436 -0.06582 0.23373 -0.02236 0.16220 187 2S 0.12493 0.19529 -0.06022 0.13340 -0.43684 188 23 H 1S -0.09775 0.00964 0.23498 0.30337 -0.23536 189 2S 0.45584 -0.21982 -0.31015 -0.04697 0.22794 91 92 93 94 95 V V V V V Eigenvalues -- 0.83405 0.85085 0.85166 0.85700 0.88176 1 1 C 1S 0.00007 0.00066 -0.03076 -0.00010 0.00001 2 2S 0.00081 0.01316 -0.61184 -0.00170 0.00021 3 2PX -0.00032 -0.00206 0.09590 0.00037 0.00007 4 2PY 0.01382 0.04114 0.00076 0.04281 0.01434 5 2PZ 0.00021 0.00262 -0.12234 -0.00034 -0.00010 6 3S -0.00196 -0.02976 1.38806 0.00385 -0.00035 7 3PX 0.00151 0.01030 -0.48630 -0.00158 -0.00044 8 3PY -0.01026 -0.05902 -0.00085 -0.13203 -0.02054 9 3PZ -0.00053 -0.00595 0.27595 0.00089 -0.00004 10 4XX -0.00010 -0.00078 0.03704 0.00011 -0.00002 11 4YY -0.00002 0.00086 -0.03781 -0.00009 0.00007 12 4ZZ 0.00027 0.00207 -0.09854 -0.00032 0.00002 13 4XY 0.00144 -0.01424 -0.00023 -0.02100 -0.00193 14 4XZ 0.00008 0.00053 -0.02568 -0.00007 -0.00008 15 4YZ 0.01223 -0.01464 -0.00028 -0.00131 -0.01703 16 2 C 1S 0.00944 -0.02028 0.01146 -0.00840 -0.00131 17 2S -0.00259 0.17616 -0.06200 0.00193 -0.15188 18 2PX -0.11292 -0.02041 0.06286 0.00852 0.04095 19 2PY 0.11063 0.31167 0.02297 -0.08997 -0.10957 20 2PZ 0.27717 -0.40616 0.04528 0.04927 0.09127 21 3S 0.09366 0.67555 0.16234 -0.12986 0.42229 22 3PX 0.33091 0.31240 -0.02176 -0.15539 -0.16453 23 3PY -0.25852 -1.57089 -0.03725 0.44462 0.06696 24 3PZ -0.94928 1.59797 -0.03010 -0.14525 -0.27448 25 4XX 0.01214 0.02939 0.05612 0.00798 -0.01058 26 4YY 0.01770 0.05323 -0.01799 -0.01604 -0.01169 27 4ZZ -0.02445 -0.02496 0.00056 -0.01184 0.00090 28 4XY -0.00352 0.00954 0.00417 0.00271 -0.00508 29 4XZ -0.00242 -0.00082 0.06154 0.00886 0.00364 30 4YZ 0.00948 0.02654 -0.03426 -0.00014 -0.00156 31 3 C 1S -0.00946 0.01978 0.01223 0.00848 0.00128 32 2S 0.00234 -0.17334 -0.06948 -0.00258 0.15353 33 2PX 0.11284 0.01769 0.06403 -0.00806 -0.04114 34 2PY 0.11077 0.31237 -0.00894 -0.08993 -0.11036 35 2PZ -0.27779 0.40414 0.06185 -0.04895 -0.09192 36 3S -0.09435 -0.68160 0.13251 0.13135 -0.42563 37 3PX -0.33105 -0.31109 -0.03699 0.15513 0.16520 38 3PY -0.25838 -1.57081 -0.03275 0.44421 0.06877 39 3PZ 0.94987 -1.59630 -0.09595 0.14484 0.27617 40 4XX -0.01239 -0.03182 0.05477 -0.00765 0.01070 41 4YY -0.01768 -0.05240 -0.02040 0.01591 0.01173 42 4ZZ 0.02452 0.02496 0.00168 0.01186 -0.00081 43 4XY -0.00340 0.00965 -0.00382 0.00270 -0.00529 44 4XZ 0.00216 -0.00185 0.06157 -0.00850 -0.00366 45 4YZ 0.00942 0.02498 0.03538 0.00007 -0.00177 46 4 H 1S -0.00017 -0.00187 0.08890 0.00015 0.00002 47 2S -0.00006 0.00445 -0.20631 -0.00038 0.00032 48 5 H 1S 0.00091 0.00589 -0.28047 -0.00100 0.00016 49 2S 0.00009 0.00627 -0.28602 -0.00077 -0.00011 50 6 H 1S -0.06174 -0.27671 0.07328 -0.03912 0.06240 51 2S -0.32818 1.55237 -0.17833 -0.19891 -0.28375 52 7 H 1S 0.06189 0.27317 0.08495 0.03961 -0.06314 53 2S 0.32900 -1.54352 -0.24429 0.19711 0.28702 54 8 O 1S 0.00275 -0.00761 0.00857 -0.00193 -0.00070 55 2S -0.06259 -0.09687 -0.23936 0.01271 0.07109 56 2PX 0.07338 0.04004 -0.13969 0.01791 -0.01277 57 2PY 0.03775 -0.04129 0.13325 -0.05478 -0.05720 58 2PZ -0.08932 -0.02946 -0.15289 -0.03103 -0.00143 59 3S -0.06823 0.48205 0.06619 -0.05626 -0.14657 60 3PX 0.05463 -0.19445 0.21044 -0.05090 0.01557 61 3PY -0.03800 0.20405 -0.30337 0.03187 0.06268 62 3PZ 0.01742 0.07507 0.07423 0.00799 -0.00441 63 4XX -0.01952 -0.01680 -0.09631 0.02155 0.01264 64 4YY -0.01085 -0.02206 -0.07907 -0.01523 0.01024 65 4ZZ -0.02498 -0.04053 -0.04467 0.00428 0.03517 66 4XY 0.00259 -0.03100 -0.05403 -0.00185 -0.00599 67 4XZ -0.02311 -0.02305 -0.01701 -0.01219 0.01092 68 4YZ 0.00134 -0.00322 -0.01169 0.00098 0.00764 69 9 O 1S -0.00281 0.00725 0.00887 0.00198 0.00074 70 2S 0.06344 0.10692 -0.23465 -0.01426 -0.07103 71 2PX -0.07269 -0.03391 -0.14154 -0.01872 0.01252 72 2PY 0.03848 -0.03577 -0.13435 -0.05556 -0.05753 73 2PZ 0.08996 0.03589 -0.15131 0.03002 0.00130 74 3S 0.06837 -0.48433 0.04529 0.05684 0.14606 75 3PX -0.05577 0.18517 0.21826 0.05222 -0.01501 76 3PY -0.03943 0.19111 0.31139 0.03360 0.06357 77 3PZ -0.01779 -0.07809 0.07101 -0.00744 0.00452 78 4XX 0.01987 0.02093 -0.09530 -0.02213 -0.01256 79 4YY 0.01120 0.02536 -0.07810 0.01472 -0.01036 80 4ZZ 0.02505 0.04239 -0.04277 -0.00458 -0.03506 81 4XY 0.00241 -0.03331 0.05270 -0.00154 -0.00602 82 4XZ 0.02306 0.02375 -0.01598 0.01207 -0.01085 83 4YZ 0.00135 -0.00377 0.01154 0.00103 0.00762 84 10 C 1S -0.00188 -0.01243 -0.02725 0.00705 0.00071 85 2S -0.00027 0.07071 0.23226 -0.07115 0.08117 86 2PX -0.44132 -0.36113 0.05826 -0.45973 -0.05464 87 2PY -0.26696 0.13971 -0.04280 0.08245 0.14264 88 2PZ -0.18458 0.22563 0.04213 0.17594 0.27500 89 3S -0.18899 -0.31220 0.35309 0.63382 -0.39157 90 3PX 1.74322 1.10391 -0.04812 1.18284 0.06061 91 3PY 1.15393 -0.56678 -0.33524 -0.54789 -1.17372 92 3PZ 1.09288 -0.81908 -0.18274 -0.80127 -1.18464 93 4XX -0.01548 0.00089 -0.04898 0.00669 0.02160 94 4YY 0.02353 -0.00981 0.07733 -0.01156 -0.00374 95 4ZZ -0.01842 -0.00305 0.00002 0.01424 -0.01214 96 4XY 0.00037 -0.01081 0.00068 -0.01385 0.00684 97 4XZ -0.05095 0.02977 0.06163 0.05537 0.00187 98 4YZ -0.00199 0.00049 0.05308 0.00782 0.04490 99 11 C 1S 0.00197 0.01356 -0.02664 -0.00723 -0.00069 100 2S -0.00093 -0.08031 0.22829 0.07260 -0.08115 101 2PX 0.44062 0.35785 0.07215 0.45979 0.05538 102 2PY -0.26728 0.13801 0.04708 0.08293 0.14285 103 2PZ 0.18434 -0.22683 0.03407 -0.17536 -0.27479 104 3S 0.18844 0.29666 0.37184 -0.63140 0.39121 105 3PX -1.74262 -1.09982 -0.09391 -1.18289 -0.06220 106 3PY 1.15402 -0.58139 0.31911 -0.54663 -1.17485 107 3PZ -1.09139 0.82498 -0.15614 0.79897 1.18368 108 4XX 0.01563 0.00121 -0.04889 -0.00697 -0.02160 109 4YY -0.02386 0.00653 0.07758 0.01204 0.00366 110 4ZZ 0.01843 0.00302 0.00022 -0.01427 0.01226 111 4XY 0.00047 -0.01072 -0.00108 -0.01376 0.00683 112 4XZ 0.05077 -0.03231 0.06088 -0.05495 -0.00195 113 4YZ -0.00191 0.00276 -0.05297 0.00748 0.04488 114 12 C 1S -0.00012 0.00183 0.00896 0.00640 0.01047 115 2S 0.01288 0.03428 0.14256 -0.15372 -0.27820 116 2PX -0.04917 0.06078 -0.05070 0.06818 -0.19603 117 2PY -0.22151 0.05952 0.03548 0.09017 -0.51368 118 2PZ 0.29101 -0.09265 0.05690 -0.18243 -0.22582 119 3S -1.19535 -0.27662 -0.43295 1.08942 -0.30228 120 3PX 0.65625 0.23412 -0.16460 0.12085 1.26571 121 3PY 0.74575 0.31933 0.05890 -0.73347 1.70776 122 3PZ -1.39845 0.36251 -0.68730 0.85222 1.52549 123 4XX -0.03209 0.03569 -0.04302 -0.00162 -0.05293 124 4YY 0.02640 -0.05124 0.00420 0.02314 0.04398 125 4ZZ -0.02710 0.02240 0.06377 -0.01637 -0.04058 126 4XY 0.02992 -0.03398 0.01511 0.01691 -0.04377 127 4XZ -0.03651 0.01276 -0.00943 0.01254 -0.03126 128 4YZ 0.00241 -0.00627 0.00863 0.02650 -0.05990 129 13 C 1S 0.00938 -0.01001 0.00752 0.02290 -0.00120 130 2S -0.15350 -0.03855 -0.04237 -0.15884 -0.08543 131 2PX 0.00062 -0.05548 -0.06954 0.25050 -0.31567 132 2PY 0.19232 0.31686 0.05387 -0.28300 -0.15035 133 2PZ -0.12445 -0.24758 -0.05463 0.43413 -0.26557 134 3S 0.63273 1.27994 -0.40378 -0.73938 1.22056 135 3PX 0.11143 0.59456 0.05289 -0.89858 1.78926 136 3PY -0.39313 -1.19359 -0.41311 1.69549 0.88513 137 3PZ 0.93123 0.87093 0.22604 -1.59006 1.46298 138 4XX -0.01464 -0.01529 0.02758 -0.00918 0.02755 139 4YY 0.01813 0.05206 -0.02152 -0.05786 -0.02145 140 4ZZ 0.00057 -0.01565 -0.01482 0.01048 0.02340 141 4XY -0.01210 0.01376 0.00322 -0.01481 0.00625 142 4XZ 0.01096 -0.01858 0.01645 0.01505 0.03545 143 4YZ -0.02117 0.01401 -0.04413 -0.01487 0.01027 144 14 C 1S -0.00943 0.00968 0.00806 -0.02285 0.00118 145 2S 0.15351 0.04034 -0.04100 0.15849 0.08622 146 2PX -0.00076 0.05859 -0.06564 -0.25107 0.31560 147 2PY 0.19226 0.31854 -0.03749 -0.28288 -0.15088 148 2PZ 0.12461 0.24975 -0.04103 -0.43475 0.26532 149 3S -0.62997 -1.26177 -0.46577 0.73688 -1.22188 150 3PX -0.11062 -0.59666 0.02134 0.89959 -1.78908 151 3PY -0.39372 -1.20862 0.34841 1.69642 0.88715 152 3PZ -0.93139 -0.88040 0.17558 1.59325 -1.46226 153 4XX 0.01453 0.01413 0.02822 0.00938 -0.02760 154 4YY -0.01800 -0.05113 -0.02424 0.05773 0.02153 155 4ZZ -0.00056 0.01629 -0.01399 -0.01059 -0.02333 156 4XY -0.01220 0.01388 -0.00265 -0.01481 0.00623 157 4XZ -0.01108 0.01789 0.01730 -0.01496 -0.03544 158 4YZ -0.02147 0.01209 0.04465 -0.01451 0.01028 159 15 C 1S 0.00011 -0.00220 0.00886 -0.00633 -0.01049 160 2S -0.01334 -0.04031 0.14015 0.15454 0.27854 161 2PX 0.04879 -0.05853 -0.05303 -0.06858 0.19634 162 2PY -0.22101 0.06098 -0.03464 0.09000 -0.51410 163 2PZ -0.29136 0.09030 0.05842 0.18292 0.22526 164 3S 1.19536 0.29453 -0.40966 -1.09229 0.30234 165 3PX -0.65416 -0.22728 -0.17530 -0.12201 -1.26546 166 3PY 0.74353 0.32177 -0.03629 -0.73390 1.71002 167 3PZ 1.40175 -0.33302 -0.69112 -0.85732 -1.52385 168 4XX 0.03228 -0.03390 -0.04434 0.00133 0.05298 169 4YY -0.02645 0.05108 0.00636 -0.02316 -0.04387 170 4ZZ 0.02685 -0.02509 0.06276 0.01683 0.04046 171 4XY 0.02997 -0.03331 -0.01647 0.01680 -0.04380 172 4XZ 0.03657 -0.01241 -0.00975 -0.01261 0.03130 173 4YZ 0.00242 -0.00579 -0.00914 0.02640 -0.06002 174 16 H 1S -0.06635 0.06822 -0.24598 0.16759 0.10359 175 2S -0.71097 -0.59721 0.00204 -0.92447 -0.00030 176 17 H 1S -0.02055 0.13942 -0.42714 0.18207 0.05337 177 2S -0.33003 -0.83277 0.35237 -0.80655 -0.42158 178 18 H 1S 0.19089 -0.07060 -0.00499 0.01932 0.26544 179 2S -0.55775 0.08240 0.05188 0.18192 -1.29703 180 19 H 1S 0.03458 -0.14313 0.20458 0.30406 -0.08841 181 2S 0.29216 0.83828 0.11390 -1.54571 0.69514 182 20 H 1S -0.03589 0.13444 0.21217 -0.30273 0.08794 183 2S -0.29137 -0.84223 0.06710 1.54655 -0.69450 184 21 H 1S -0.19089 0.07096 -0.00306 -0.01929 -0.26553 185 2S 0.55692 -0.08474 0.05256 -0.18218 1.29743 186 22 H 1S 0.06741 -0.05756 -0.24713 -0.16904 -0.10369 187 2S 0.71045 0.59585 0.02385 0.92411 0.00132 188 23 H 1S 0.02153 -0.12132 -0.43139 -0.18507 -0.05312 189 2S 0.32912 0.81819 0.38403 0.80963 0.42072 96 97 98 99 100 V V V V V Eigenvalues -- 0.88271 0.88865 0.89393 0.89601 0.91398 1 1 C 1S 0.00682 0.00000 -0.00226 -0.01055 0.00336 2 2S -0.04666 -0.00013 -0.11455 0.21301 -1.01520 3 2PX 0.11444 0.00016 0.08464 -0.10841 -0.47477 4 2PY -0.00004 0.03499 0.00002 0.00005 0.00002 5 2PZ -0.17648 -0.00025 -0.15703 0.30214 -0.21202 6 3S 0.16676 0.00029 0.13785 -0.52320 2.70547 7 3PX -0.42649 -0.00043 -0.14322 0.28724 0.61423 8 3PY 0.00010 -0.09220 -0.00010 -0.00018 0.00018 9 3PZ 0.39349 0.00066 0.64109 -0.75710 0.03682 10 4XX 0.00318 0.00000 0.02176 0.01564 -0.03140 11 4YY 0.00443 -0.00003 -0.05995 0.05578 -0.06216 12 4ZZ 0.00938 0.00001 0.00409 -0.06341 0.01713 13 4XY 0.00000 -0.01832 -0.00001 0.00001 -0.00001 14 4XZ -0.02388 0.00000 0.04527 -0.00596 -0.02947 15 4YZ 0.00002 0.02788 -0.00003 0.00003 -0.00001 16 2 C 1S -0.00819 0.01514 0.00786 0.00522 -0.00176 17 2S 0.29380 -0.27380 -0.58992 -0.05695 0.03159 18 2PX -0.10950 -0.00586 -0.01628 0.12360 0.08528 19 2PY 0.19399 -0.00831 -0.29765 -0.13758 -0.03173 20 2PZ -0.05831 0.40106 0.32777 0.01074 0.06984 21 3S -0.61011 0.44113 1.42374 0.16535 0.05751 22 3PX 0.25945 -0.14608 -0.05063 -0.24500 -0.19530 23 3PY -0.47804 0.32274 0.77819 0.32313 0.02455 24 3PZ 0.34633 -1.45329 -0.64695 -0.13581 -0.06274 25 4XX 0.03485 -0.02269 -0.02826 -0.01255 -0.00844 26 4YY 0.00185 -0.01184 -0.01655 0.02213 0.00345 27 4ZZ 0.01084 -0.00568 -0.03698 -0.02826 0.00963 28 4XY 0.04037 -0.00381 -0.07095 0.00506 0.00768 29 4XZ 0.01405 -0.00801 0.02522 -0.02406 0.04069 30 4YZ 0.01998 -0.01367 -0.08889 0.02763 0.00868 31 3 C 1S -0.00819 -0.01513 0.00786 0.00520 -0.00178 32 2S 0.29332 0.27365 -0.58961 -0.05626 0.03169 33 2PX -0.10942 0.00584 -0.01649 0.12349 0.08532 34 2PY -0.19383 -0.00822 0.29738 0.13724 0.03216 35 2PZ -0.05822 -0.40096 0.32791 0.01013 0.06983 36 3S -0.60820 -0.44061 1.42274 0.16358 0.05766 37 3PX 0.25924 0.14623 -0.05009 -0.24488 -0.19480 38 3PY 0.47843 0.32225 -0.77800 -0.32249 -0.02541 39 3PZ 0.34631 1.45345 -0.64758 -0.13442 -0.06110 40 4XX 0.03481 0.02272 -0.02825 -0.01246 -0.00844 41 4YY 0.00186 0.01180 -0.01661 0.02220 0.00342 42 4ZZ 0.01084 0.00572 -0.03691 -0.02834 0.00968 43 4XY -0.04036 -0.00383 0.07092 -0.00507 -0.00770 44 4XZ 0.01404 0.00809 0.02523 -0.02409 0.04076 45 4YZ -0.01998 -0.01354 0.08889 -0.02768 -0.00861 46 4 H 1S 0.03037 -0.00003 0.05148 -0.01895 0.36327 47 2S 0.26002 0.00034 0.16244 -0.22884 -1.29754 48 5 H 1S 0.10953 0.00013 -0.00269 -0.33013 0.43106 49 2S -0.45658 -0.00081 -0.48344 1.08058 -0.98166 50 6 H 1S -0.08718 0.16921 0.32109 -0.08548 0.00175 51 2S 0.63808 -1.04959 -1.34242 -0.12403 -0.05030 52 7 H 1S -0.08696 -0.16887 0.32092 -0.08633 0.00233 53 2S 0.63756 1.04906 -1.34222 -0.12199 -0.05034 54 8 O 1S 0.00997 0.00551 -0.00920 0.00031 0.00241 55 2S 0.00930 0.02054 -0.00993 -0.00232 -0.14979 56 2PX -0.07579 -0.04746 0.07002 0.05136 -0.05044 57 2PY 0.06808 0.01990 -0.09501 -0.01442 0.25155 58 2PZ -0.01011 0.06515 -0.01302 0.04257 0.01484 59 3S -0.19058 -0.34826 0.06200 0.06856 0.05066 60 3PX 0.19022 0.18612 -0.04396 -0.13036 -0.05399 61 3PY -0.23721 -0.07260 0.28957 0.10760 -0.39966 62 3PZ -0.02199 -0.12340 0.02541 -0.00747 -0.05399 63 4XX 0.00721 0.01339 -0.03878 0.01988 -0.04648 64 4YY -0.00929 0.00510 0.05283 -0.02058 -0.05062 65 4ZZ 0.01742 -0.00257 -0.02739 0.01808 -0.07023 66 4XY -0.00434 0.01192 -0.00866 0.01313 -0.03208 67 4XZ 0.00902 -0.00597 -0.03327 0.01127 -0.00849 68 4YZ -0.00163 0.00189 -0.02104 0.03229 -0.02322 69 9 O 1S 0.00997 -0.00551 -0.00919 0.00031 0.00239 70 2S 0.00948 -0.02077 -0.01008 -0.00250 -0.14981 71 2PX -0.07579 0.04728 0.06999 0.05145 -0.05031 72 2PY -0.06795 0.01976 0.09490 0.01436 -0.25156 73 2PZ -0.01008 -0.06534 -0.01300 0.04222 0.01486 74 3S -0.19080 0.34847 0.06213 0.06896 0.05136 75 3PX 0.19014 -0.18571 -0.04381 -0.13038 -0.05459 76 3PY 0.23698 -0.07236 -0.28944 -0.10755 0.39963 77 3PZ -0.02200 0.12363 0.02534 -0.00699 -0.05421 78 4XX 0.00725 -0.01352 -0.03882 0.01983 -0.04645 79 4YY -0.00926 -0.00515 0.05278 -0.02058 -0.05069 80 4ZZ 0.01749 0.00248 -0.02743 0.01800 -0.07022 81 4XY 0.00436 0.01196 0.00867 -0.01311 0.03204 82 4XZ 0.00906 0.00595 -0.03330 0.01122 -0.00846 83 4YZ 0.00161 0.00191 0.02107 -0.03227 0.02324 84 10 C 1S -0.00128 0.00952 -0.00885 -0.00171 0.01763 85 2S -0.19768 -0.17564 -0.19533 0.04679 0.02561 86 2PX 0.26536 -0.22911 0.10366 -0.47758 -0.18869 87 2PY 0.07205 0.18611 0.03646 0.04838 0.05474 88 2PZ -0.14405 -0.07267 -0.19617 0.05502 -0.09518 89 3S 0.65693 0.63342 0.56857 0.28050 -0.33922 90 3PX -0.40604 0.40092 -0.06145 0.92058 0.32260 91 3PY -0.20065 -0.82871 -0.08986 -0.12372 0.16787 92 3PZ 0.20011 -0.15321 0.20383 -0.22357 0.13385 93 4XX -0.03969 0.01094 -0.02260 0.01191 0.03189 94 4YY -0.01418 -0.02486 -0.02889 0.01550 -0.03343 95 4ZZ 0.02781 0.00649 0.00725 -0.01059 0.01740 96 4XY 0.03955 -0.01221 0.05381 -0.01466 -0.02335 97 4XZ -0.01036 0.01992 -0.00244 0.07109 -0.00001 98 4YZ -0.03313 -0.01937 -0.03768 -0.02777 -0.03080 99 11 C 1S -0.00127 -0.00952 -0.00885 -0.00173 0.01763 100 2S -0.19773 0.17588 -0.19566 0.04712 0.02549 101 2PX 0.26562 0.22976 0.10378 -0.47782 -0.18890 102 2PY -0.07207 0.18609 -0.03604 -0.04814 -0.05438 103 2PZ -0.14387 0.07296 -0.19681 0.05503 -0.09524 104 3S 0.65648 -0.63377 0.56964 0.27990 -0.33979 105 3PX -0.40684 -0.40233 -0.06157 0.92221 0.32228 106 3PY 0.20182 -0.82865 0.08744 0.12287 -0.17038 107 3PZ 0.19947 0.15243 0.20657 -0.22310 0.13456 108 4XX -0.03966 -0.01098 -0.02265 0.01183 0.03199 109 4YY -0.01423 0.02495 -0.02894 0.01548 -0.03346 110 4ZZ 0.02783 -0.00649 0.00732 -0.01046 0.01730 111 4XY -0.03956 -0.01215 -0.05380 0.01457 0.02338 112 4XZ -0.01044 -0.01999 -0.00250 0.07106 0.00010 113 4YZ 0.03301 -0.01944 0.03772 0.02780 0.03074 114 12 C 1S 0.00382 -0.03414 0.00144 0.01637 0.00181 115 2S 0.01442 0.26999 -0.16381 -0.20005 0.00600 116 2PX 0.07839 -0.07725 -0.10840 -0.11175 0.05752 117 2PY -0.18979 0.33150 -0.14552 -0.21801 -0.14945 118 2PZ -0.05476 -0.16382 -0.00524 0.04501 -0.03807 119 3S -0.27250 -0.94514 -0.04369 0.12629 0.17173 120 3PX 0.09527 0.69667 0.15536 -0.03960 0.00388 121 3PY 0.68138 -0.77964 0.44629 0.78976 0.14580 122 3PZ -0.08659 0.84604 -0.00753 -0.14329 0.41569 123 4XX -0.01401 0.03058 -0.02176 -0.05706 -0.01163 124 4YY 0.01326 -0.08449 0.00215 0.02844 0.03466 125 4ZZ -0.01550 0.05193 -0.01521 -0.00009 -0.02606 126 4XY -0.01320 -0.03958 0.00692 0.00905 -0.00436 127 4XZ 0.01456 -0.00623 -0.03325 -0.03910 0.00471 128 4YZ -0.01748 -0.00329 -0.02881 -0.01162 -0.01650 129 13 C 1S -0.01910 -0.00695 -0.00361 -0.01164 -0.00194 130 2S 0.30775 0.04901 -0.28928 0.16287 -0.03679 131 2PX -0.27772 -0.26713 -0.13199 -0.16075 0.07967 132 2PY 0.23038 -0.05871 -0.00315 0.19103 -0.07171 133 2PZ -0.34146 -0.20108 -0.08150 -0.29759 0.02111 134 3S -0.63234 -0.07655 0.43032 -0.58782 0.38498 135 3PX 0.70472 0.88899 0.33783 0.50092 -0.03953 136 3PY -0.52288 0.65234 -0.07729 -0.61610 0.23452 137 3PZ 0.75551 0.69042 0.29517 0.78783 -0.03010 138 4XX -0.00308 0.01184 -0.00092 0.05376 0.01175 139 4YY 0.01407 0.00247 -0.04093 -0.01253 0.00015 140 4ZZ 0.03075 -0.00084 0.01243 -0.01265 -0.01950 141 4XY 0.07345 0.03399 0.00509 0.00800 -0.01978 142 4XZ -0.02775 -0.02042 -0.01416 -0.01368 0.00167 143 4YZ 0.05103 0.03044 0.00723 0.02176 0.02141 144 14 C 1S -0.01910 0.00697 -0.00360 -0.01162 -0.00196 145 2S 0.30773 -0.04928 -0.28940 0.16223 -0.03614 146 2PX -0.27831 0.26719 -0.13133 -0.16006 0.07970 147 2PY -0.22975 -0.05875 0.00295 -0.19102 0.07106 148 2PZ -0.34199 0.20150 -0.08099 -0.29726 0.02106 149 3S -0.63062 0.07671 0.42879 -0.58657 0.38338 150 3PX 0.70770 -0.88952 0.33386 0.49865 -0.04048 151 3PY 0.52102 0.65261 0.07901 0.61654 -0.23050 152 3PZ 0.75820 -0.69103 0.29218 0.78652 -0.03081 153 4XX -0.00306 -0.01188 -0.00098 0.05368 0.01176 154 4YY 0.01415 -0.00252 -0.04088 -0.01248 0.00027 155 4ZZ 0.03072 0.00087 0.01236 -0.01273 -0.01956 156 4XY -0.07342 0.03399 -0.00508 -0.00796 0.01981 157 4XZ -0.02777 0.02045 -0.01424 -0.01370 0.00162 158 4YZ -0.05104 0.03047 -0.00727 -0.02170 -0.02137 159 15 C 1S 0.00385 0.03411 0.00142 0.01639 0.00184 160 2S 0.01391 -0.26956 -0.16345 -0.20039 0.00598 161 2PX 0.07812 0.07762 -0.10814 -0.11136 0.05815 162 2PY 0.19074 0.33086 0.14479 0.21796 0.14967 163 2PZ -0.05479 0.16418 -0.00469 0.04543 -0.03755 164 3S -0.27310 0.94472 -0.04252 0.12780 0.17288 165 3PX 0.09669 -0.69743 0.15295 -0.04077 0.00076 166 3PY -0.68453 -0.77721 -0.44344 -0.78928 -0.14640 167 3PZ -0.08553 -0.84729 -0.01114 -0.14536 0.41279 168 4XX -0.01410 -0.03053 -0.02168 -0.05708 -0.01161 169 4YY 0.01332 0.08447 0.00202 0.02844 0.03469 170 4ZZ -0.01555 -0.05190 -0.01509 -0.00008 -0.02607 171 4XY 0.01325 -0.03951 -0.00695 -0.00909 0.00442 172 4XZ 0.01453 0.00627 -0.03319 -0.03913 0.00485 173 4YZ 0.01760 -0.00316 0.02873 0.01161 0.01653 174 16 H 1S -0.21768 0.19693 -0.17220 0.14876 0.25552 175 2S 0.24527 -0.65262 0.02102 -0.83433 -0.22592 176 17 H 1S 0.15363 0.02136 0.21682 -0.17635 0.17852 177 2S -0.60649 0.06696 -0.46232 0.65696 0.02683 178 18 H 1S 0.15240 -0.31360 0.06999 0.24537 0.17835 179 2S -0.50758 1.04289 -0.36665 -0.76413 -0.26634 180 19 H 1S -0.34217 -0.17311 0.01769 -0.06583 -0.00734 181 2S 1.19598 0.58619 0.18528 0.90472 -0.14210 182 20 H 1S -0.34229 0.17317 0.01782 -0.06538 -0.00763 183 2S 1.19719 -0.58730 0.18359 0.90292 -0.14075 184 21 H 1S 0.15291 0.31316 0.06953 0.24554 0.17863 185 2S -0.51006 -1.04150 -0.36448 -0.76439 -0.26677 186 22 H 1S -0.21757 -0.19720 -0.17235 0.14827 0.25601 187 2S 0.24569 0.65373 0.02089 -0.83467 -0.22582 188 23 H 1S 0.15354 -0.02157 0.21667 -0.17636 0.17880 189 2S -0.60624 -0.06734 -0.46123 0.65613 0.02622 101 102 103 104 105 V V V V V Eigenvalues -- 0.92472 0.94192 0.95261 1.00792 1.01485 1 1 C 1S 0.00000 0.00457 0.00002 -0.00001 -0.03032 2 2S -0.00104 -0.10894 0.00062 -0.00024 -0.43764 3 2PX -0.00018 0.07331 0.00020 -0.00004 0.13498 4 2PY 0.02957 0.00001 -0.10237 0.03289 0.00060 5 2PZ -0.00017 -0.02536 0.00013 -0.00004 0.08065 6 3S 0.00256 0.16530 -0.00166 0.00064 0.76973 7 3PX 0.00051 0.10452 -0.00008 0.00022 -0.32830 8 3PY -0.21957 -0.00009 0.43411 -0.08751 -0.00165 9 3PZ 0.00047 0.25791 0.00007 0.00007 -0.10738 10 4XX -0.00001 -0.00063 0.00003 -0.00003 0.04201 11 4YY -0.00014 -0.04729 0.00001 -0.00003 -0.04973 12 4ZZ 0.00006 0.03770 0.00004 0.00003 -0.07623 13 4XY 0.02731 -0.00009 0.05050 0.02423 -0.00003 14 4XZ 0.00006 0.02599 0.00004 0.00001 0.02775 15 4YZ 0.00000 0.00007 -0.04487 -0.02229 -0.00028 16 2 C 1S -0.00868 -0.01069 0.00787 0.01380 -0.01221 17 2S -0.00214 0.16339 -0.05989 0.60775 -0.11609 18 2PX 0.01657 -0.14049 0.00360 -0.05389 0.01379 19 2PY -0.28228 0.13171 0.08263 -0.01330 0.08198 20 2PZ 0.04491 -0.23314 0.03919 -0.13506 -0.05694 21 3S 0.25777 -0.58880 -0.24699 -1.57559 0.12870 22 3PX 0.31912 0.19517 -0.34635 0.32033 -0.24320 23 3PY 0.56536 -0.37759 0.00154 0.10634 -0.04274 24 3PZ 0.81293 0.44114 -0.62911 0.84038 0.07386 25 4XX -0.01277 0.02876 -0.01726 0.02161 0.02998 26 4YY -0.02512 0.00513 -0.00029 0.01322 -0.02355 27 4ZZ 0.04095 -0.02356 -0.00781 0.05415 -0.02310 28 4XY -0.00164 -0.05136 -0.00243 -0.00018 -0.06845 29 4XZ 0.04881 -0.01076 -0.02591 0.04870 0.03821 30 4YZ -0.04602 0.06064 0.01975 -0.01514 0.02840 31 3 C 1S 0.00864 -0.01071 -0.00789 -0.01381 -0.01225 32 2S 0.00262 0.16334 0.06028 -0.60768 -0.11529 33 2PX -0.01687 -0.14029 -0.00390 0.05382 0.01283 34 2PY -0.28277 -0.13121 0.08242 -0.01339 -0.08085 35 2PZ -0.04579 -0.23310 -0.03977 0.13502 -0.05741 36 3S -0.25977 -0.58836 0.24557 1.57555 0.12181 37 3PX -0.31883 0.19480 0.34677 -0.32033 -0.24045 38 3PY 0.56717 0.37662 0.00195 0.10656 0.03619 39 3PZ -0.81129 0.44251 0.63019 -0.84045 0.07474 40 4XX 0.01287 0.02871 0.01731 -0.02162 0.02993 41 4YY 0.02516 0.00512 0.00030 -0.01319 -0.02363 42 4ZZ -0.04108 -0.02352 0.00775 -0.05417 -0.02316 43 4XY -0.00139 0.05138 -0.00235 -0.00011 0.06841 44 4XZ -0.04874 -0.01063 0.02577 -0.04869 0.03791 45 4YZ -0.04620 -0.06056 0.01961 -0.01521 -0.02837 46 4 H 1S 0.00008 -0.08668 -0.00013 -0.00007 -0.02810 47 2S -0.00090 0.03266 0.00061 -0.00018 -0.10381 48 5 H 1S 0.00040 0.10756 -0.00007 0.00012 -0.30426 49 2S -0.00133 -0.38734 0.00050 -0.00039 0.33632 50 6 H 1S 0.42328 -0.22791 -0.12616 0.14577 -0.16352 51 2S -0.26589 0.72099 -0.14839 0.66830 0.10519 52 7 H 1S -0.42402 -0.22725 0.12556 -0.14604 -0.16351 53 2S 0.26828 0.72051 0.15008 -0.66810 0.10476 54 8 O 1S -0.00970 -0.00106 0.00844 -0.00957 -0.00032 55 2S -0.03833 0.00715 -0.09356 -0.10171 -0.08191 56 2PX 0.10053 0.03355 0.06472 0.07429 -0.01510 57 2PY 0.02795 -0.09740 0.05973 -0.03044 -0.11291 58 2PZ 0.02722 0.06139 -0.20978 0.01680 0.03479 59 3S 0.46615 -0.02297 -0.05931 0.29024 -0.02441 60 3PX -0.38624 -0.02254 0.15063 -0.20278 0.00752 61 3PY 0.00653 0.08306 -0.12030 0.07949 0.03192 62 3PZ -0.16232 -0.11036 0.32893 0.00246 -0.10687 63 4XX -0.00496 0.00468 -0.06644 -0.04933 -0.03744 64 4YY -0.04263 0.01505 -0.00032 -0.06187 -0.00930 65 4ZZ 0.01296 0.00059 0.00538 0.00546 -0.02468 66 4XY 0.02531 0.00489 -0.00477 0.01357 -0.05388 67 4XZ 0.02076 -0.02553 -0.01324 -0.02329 -0.00911 68 4YZ -0.00356 -0.01570 0.00361 0.01669 -0.00587 69 9 O 1S 0.00970 -0.00107 -0.00843 0.00956 -0.00035 70 2S 0.03823 0.00711 0.09390 0.10164 -0.08421 71 2PX -0.10058 0.03402 -0.06442 -0.07414 -0.01639 72 2PY 0.02806 0.09744 0.06010 -0.03034 0.11085 73 2PZ -0.02683 0.06099 0.21005 -0.01683 0.03522 74 3S -0.46638 -0.02242 0.05889 -0.29011 -0.01837 75 3PX 0.38613 -0.02339 -0.15080 0.20250 0.00946 76 3PY 0.00676 -0.08319 -0.12087 0.07936 -0.02854 77 3PZ 0.16154 -0.11001 -0.32939 -0.00246 -0.10742 78 4XX 0.00491 0.00459 0.06656 0.04935 -0.03807 79 4YY 0.04267 0.01498 0.00048 0.06183 -0.00975 80 4ZZ -0.01305 0.00075 -0.00521 -0.00549 -0.02572 81 4XY 0.02538 -0.00494 -0.00489 0.01356 0.05391 82 4XZ -0.02082 -0.02551 0.01319 0.02326 -0.00908 83 4YZ -0.00344 0.01570 0.00361 0.01674 0.00600 84 10 C 1S -0.01914 -0.01809 -0.02024 0.00040 -0.00232 85 2S 0.42381 -0.10711 0.49850 -0.29298 -0.58132 86 2PX -0.12159 0.03591 0.11887 -0.09822 -0.02738 87 2PY -0.22550 0.03160 -0.09270 0.06883 0.12644 88 2PZ 0.17008 -0.11667 0.18768 -0.11335 -0.32247 89 3S -1.16110 0.53777 -0.65660 1.14667 1.77163 90 3PX 0.16400 -0.17006 0.03510 0.75366 0.06062 91 3PY 1.11786 -0.10492 -0.31687 0.11004 -0.31003 92 3PZ 0.22505 0.01788 -0.65946 0.09612 0.24680 93 4XX 0.01769 -0.02466 -0.06836 -0.02827 0.06581 94 4YY 0.03711 0.00598 0.02736 -0.01372 -0.07500 95 4ZZ -0.02086 -0.01758 0.09617 0.01220 -0.07237 96 4XY -0.01501 0.05048 0.02385 0.02136 0.00486 97 4XZ 0.07140 0.00071 -0.01684 -0.06506 0.00742 98 4YZ 0.01136 0.00862 0.01032 -0.00020 0.03741 99 11 C 1S 0.01912 -0.01820 0.02017 -0.00042 -0.00227 100 2S -0.42455 -0.10473 -0.49830 0.29277 -0.58103 101 2PX 0.12151 0.03610 -0.11876 0.09818 -0.02764 102 2PY -0.22545 -0.03061 -0.09246 0.06884 -0.12589 103 2PZ -0.17078 -0.11575 -0.18773 0.11349 -0.32240 104 3S 1.16252 0.53299 0.65735 -1.14599 1.77064 105 3PX -0.16407 -0.17027 -0.03568 -0.75343 0.06050 106 3PY 1.11790 0.10250 -0.31716 0.11023 0.30884 107 3PZ -0.22369 0.01699 0.65880 -0.09646 0.24632 108 4XX -0.01763 -0.02480 0.06824 0.02827 0.06589 109 4YY -0.03724 0.00618 -0.02724 0.01368 -0.07493 110 4ZZ 0.02077 -0.01742 -0.09619 -0.01221 -0.07242 111 4XY -0.01506 -0.05050 0.02367 0.02120 -0.00483 112 4XZ -0.07146 0.00081 0.01692 0.06511 0.00753 113 4YZ 0.01130 -0.00866 0.01031 -0.00019 -0.03744 114 12 C 1S 0.00751 0.00127 -0.01237 0.00956 0.00355 115 2S 0.16198 -0.51845 0.19359 0.33103 0.25208 116 2PX 0.23868 0.01663 -0.20539 0.01759 0.05639 117 2PY 0.03646 -0.43608 0.19201 0.14446 0.03686 118 2PZ 0.11031 0.02185 -0.14857 -0.11399 0.01463 119 3S -0.39570 1.36045 -1.48090 -2.04769 -0.55283 120 3PX -1.12627 -0.21909 1.31338 0.89876 -0.28430 121 3PY -0.14727 0.93727 -0.39557 -0.39785 0.47968 122 3PZ -0.95303 -0.48893 1.22152 0.65365 -0.38192 123 4XX 0.03346 -0.05521 0.00242 -0.03709 0.02399 124 4YY 0.03850 0.01040 -0.01561 0.07513 -0.06740 125 4ZZ -0.04669 -0.02527 0.00249 -0.01041 0.08005 126 4XY -0.01988 0.02987 0.01644 0.05333 0.02390 127 4XZ 0.04508 -0.02717 -0.06770 -0.01854 -0.03593 128 4YZ 0.01817 0.00489 -0.00364 -0.03459 0.04107 129 13 C 1S -0.00617 0.00451 0.00415 0.00929 0.00991 130 2S 0.45030 -0.22715 -0.22224 0.49471 0.26071 131 2PX -0.05488 0.13624 -0.04204 -0.14449 0.05810 132 2PY 0.07508 -0.07124 -0.19836 -0.29825 0.14279 133 2PZ -0.04988 0.16681 -0.07958 -0.15893 -0.06179 134 3S -1.48098 0.01514 0.57382 -2.01477 -0.80900 135 3PX 0.02292 -0.24237 0.76300 1.36419 0.10303 136 3PY -0.67988 -0.28546 1.81773 2.52001 -0.68854 137 3PZ -0.05926 -0.25030 0.76280 1.28841 0.35767 138 4XX 0.00794 -0.00741 0.00478 0.01805 0.04251 139 4YY 0.02160 -0.04728 -0.03013 -0.03021 -0.00456 140 4ZZ 0.02795 0.02206 0.00786 0.06373 0.00169 141 4XY -0.01164 -0.03733 0.01092 -0.01200 0.01894 142 4XZ -0.00531 0.04242 0.02162 0.06778 0.02213 143 4YZ -0.00677 -0.07857 0.00853 -0.03077 -0.04129 144 14 C 1S 0.00618 0.00451 -0.00413 -0.00929 0.00993 145 2S -0.45076 -0.22638 0.22168 -0.49436 0.26301 146 2PX 0.05557 0.13613 0.04215 0.14449 0.05790 147 2PY 0.07520 0.07141 -0.19829 -0.29866 -0.14246 148 2PZ 0.05052 0.16671 0.07967 0.15856 -0.06191 149 3S 1.48156 0.01203 -0.57403 2.01348 -0.81786 150 3PX -0.02398 -0.24096 -0.76293 -1.36356 0.10355 151 3PY -0.67945 0.28323 1.81948 2.52238 0.68801 152 3PZ 0.05774 -0.24904 -0.76138 -1.28597 0.35744 153 4XX -0.00795 -0.00734 -0.00478 -0.01812 0.04248 154 4YY -0.02170 -0.04745 0.03000 0.03027 -0.00460 155 4ZZ -0.02791 0.02228 -0.00780 -0.06370 0.00200 156 4XY -0.01153 0.03729 0.01102 -0.01197 -0.01892 157 4XZ 0.00543 0.04253 -0.02152 -0.06777 0.02221 158 4YZ -0.00658 0.07848 0.00877 -0.03057 0.04135 159 15 C 1S -0.00750 0.00126 0.01237 -0.00955 0.00351 160 2S -0.16313 -0.51764 -0.19496 -0.33075 0.25076 161 2PX -0.23854 0.01694 0.20526 -0.01741 0.05702 162 2PY 0.03762 0.43560 0.19284 0.14405 -0.03662 163 2PZ -0.11031 0.02220 0.14883 0.11412 0.01451 164 3S 0.39895 1.35669 1.48409 2.04706 -0.54775 165 3PX 1.12585 -0.21975 -1.31384 -0.89966 -0.28706 166 3PY -0.15085 -0.93566 -0.39643 -0.39689 -0.47904 167 3PZ 0.95254 -0.48950 -1.22342 -0.65440 -0.38363 168 4XX -0.03355 -0.05513 -0.00257 0.03717 0.02408 169 4YY -0.03851 0.01051 0.01560 -0.07518 -0.06736 170 4ZZ 0.04667 -0.02541 -0.00252 0.01043 0.07981 171 4XY -0.01993 -0.02980 0.01633 0.05320 -0.02397 172 4XZ -0.04517 -0.02723 0.06764 0.01856 -0.03592 173 4YZ 0.01804 -0.00490 -0.00367 -0.03468 -0.04124 174 16 H 1S -0.04959 -0.18900 -0.52684 -0.07001 0.33024 175 2S 0.21005 0.20982 0.76904 -0.42128 -0.92119 176 17 H 1S 0.46215 -0.06881 0.20206 -0.29082 0.18482 177 2S -0.94307 -0.20968 -0.43727 0.29603 -0.59258 178 18 H 1S 0.02132 0.25964 -0.11347 0.16237 -0.34318 179 2S 0.13081 -1.14617 0.53440 0.21366 0.21380 180 19 H 1S -0.06189 0.32957 0.09241 0.25050 0.24135 181 2S 0.52917 -0.54427 -0.22382 0.28109 0.35520 182 20 H 1S 0.06282 0.32971 -0.09163 -0.25033 0.24178 183 2S -0.53097 -0.54379 0.22286 -0.28078 0.35629 184 21 H 1S -0.02091 0.25940 0.11407 -0.16276 -0.34332 185 2S -0.13335 -1.14488 -0.53726 -0.21301 0.21268 186 22 H 1S 0.04967 -0.19055 0.52597 0.06979 0.33082 187 2S -0.20994 0.21286 -0.76824 0.42139 -0.92121 188 23 H 1S -0.46188 -0.06708 -0.20278 0.29078 0.18483 189 2S 0.94210 -0.21305 0.43753 -0.29593 -0.59369 106 107 108 109 110 V V V V V Eigenvalues -- 1.02675 1.03800 1.09770 1.09869 1.12962 1 1 C 1S -0.00009 0.00954 -0.00011 0.00549 -0.05020 2 2S -0.00184 0.43191 -0.00531 0.27062 -0.79109 3 2PX -0.00032 0.32617 -0.00086 0.04187 -0.05844 4 2PY -0.24164 -0.00049 0.00028 0.00003 -0.00008 5 2PZ 0.00018 0.02848 0.00002 -0.00728 0.00435 6 3S 0.00424 -1.30834 0.01939 -1.00059 1.58570 7 3PX 0.00113 -0.97049 0.00237 -0.12681 0.13922 8 3PY 0.77907 0.00157 -0.23865 -0.00492 0.00032 9 3PZ -0.00056 0.07055 0.01040 -0.53538 -0.08585 10 4XX -0.00013 0.13078 0.00132 -0.07006 -0.13488 11 4YY -0.00021 0.04452 -0.00105 0.05712 0.00496 12 4ZZ 0.00002 -0.10765 -0.00017 0.00523 -0.05258 13 4XY 0.00884 0.00003 0.14832 0.00288 0.00001 14 4XZ 0.00007 0.01364 0.00180 -0.09864 -0.16508 15 4YZ 0.09562 0.00020 -0.10781 -0.00202 0.00006 16 2 C 1S -0.00365 0.00033 -0.00424 0.01945 0.01893 17 2S 0.10502 0.09561 -0.19227 -0.01012 0.48775 18 2PX -0.16767 -0.11488 0.05803 0.06518 -0.18710 19 2PY -0.16028 0.06685 -0.02029 -0.03456 -0.08155 20 2PZ -0.06636 -0.07306 -0.11050 0.04602 0.08370 21 3S -1.31731 -0.29037 0.63615 0.22907 -0.29656 22 3PX 0.36888 0.20141 -0.09821 0.35324 0.26367 23 3PY 1.15743 -0.21045 -0.41617 0.06684 0.44253 24 3PZ -0.13375 0.17364 0.75978 -0.02300 -0.20546 25 4XX -0.01155 0.01599 -0.05571 0.00249 0.00676 26 4YY -0.01450 -0.00495 0.00303 -0.01666 0.07657 27 4ZZ -0.01799 0.00350 0.02692 0.07013 -0.02232 28 4XY 0.00629 0.03962 -0.01900 -0.01158 0.04605 29 4XZ -0.07713 0.00535 -0.00851 0.00481 0.00672 30 4YZ 0.00830 -0.07073 -0.00485 0.08414 0.04839 31 3 C 1S 0.00357 0.00034 0.00351 0.01959 0.01893 32 2S -0.10648 0.09474 0.19241 -0.00244 0.48775 33 2PX 0.16839 -0.11415 -0.06036 0.06293 -0.18702 34 2PY -0.16037 -0.06748 -0.02151 0.03394 0.08135 35 2PZ 0.06637 -0.07276 0.10877 0.05028 0.08362 36 3S 1.31993 -0.28345 -0.64366 0.20208 -0.29514 37 3PX -0.37124 0.19977 0.08495 0.35546 0.26380 38 3PY 1.15656 0.21585 -0.41345 -0.08452 -0.44056 39 3PZ 0.13371 0.17386 -0.75856 -0.05282 -0.20493 40 4XX 0.01154 0.01600 0.05561 0.00458 0.00673 41 4YY 0.01435 -0.00494 -0.00240 -0.01673 0.07663 42 4ZZ 0.01792 0.00360 -0.02955 0.06898 -0.02227 43 4XY 0.00674 -0.03960 -0.01947 0.01084 -0.04601 44 4XZ 0.07730 0.00562 0.00833 0.00510 0.00676 45 4YZ 0.00794 0.07074 -0.00174 -0.08432 -0.04837 46 4 H 1S -0.00027 0.09523 -0.00050 0.03018 -0.05503 47 2S -0.00162 0.70894 -0.00404 0.20585 -0.49029 48 5 H 1S 0.00000 -0.41320 -0.00048 0.02824 -0.08655 49 2S -0.00064 0.92474 -0.01342 0.68694 -0.27900 50 6 H 1S -0.08407 0.05144 0.19423 0.10909 -0.07568 51 2S -0.11960 0.16705 0.16945 -0.10470 -0.02034 52 7 H 1S 0.08319 0.05176 -0.19815 0.10124 -0.07555 53 2S 0.11895 0.16736 -0.16566 -0.11156 -0.01960 54 8 O 1S -0.00652 -0.00108 0.00592 0.00880 0.01163 55 2S -0.48356 -0.11623 0.03061 0.12151 0.20592 56 2PX -0.26314 -0.04854 0.29689 0.00106 -0.07097 57 2PY 0.38939 0.09240 0.25007 0.07320 -0.24278 58 2PZ 0.03712 0.03864 -0.35824 -0.48062 -0.13622 59 3S 1.15091 0.13723 -0.00663 -0.39617 -0.65530 60 3PX 0.47966 0.17651 -0.53471 0.09864 0.04614 61 3PY -0.65232 -0.21461 -0.37378 -0.15309 0.36197 62 3PZ 0.00547 -0.11540 0.51069 0.85536 0.24095 63 4XX -0.14237 -0.08246 -0.09168 0.08279 0.14088 64 4YY -0.09058 -0.02118 0.06416 -0.00910 -0.07327 65 4ZZ -0.21472 -0.01094 0.05591 0.01818 0.13465 66 4XY -0.02102 -0.03933 -0.02239 0.02702 0.02811 67 4XZ -0.00788 0.00220 0.08466 0.02670 0.01051 68 4YZ -0.01557 0.05168 0.00447 -0.02497 -0.00443 69 9 O 1S 0.00652 -0.00104 -0.00624 0.00857 0.01164 70 2S 0.48347 -0.11424 -0.03508 0.12013 0.20618 71 2PX 0.26338 -0.04757 -0.29701 -0.01036 -0.07073 72 2PY 0.39016 -0.09079 0.25258 -0.06350 0.24300 73 2PZ -0.03704 0.03855 0.37623 -0.46711 -0.13611 74 3S -1.15131 0.13236 0.02124 -0.39581 -0.65593 75 3PX -0.48051 0.17481 0.53109 0.11955 0.04570 76 3PY -0.65312 0.21185 -0.37918 0.13862 -0.36246 77 3PZ -0.00567 -0.11552 -0.54265 0.83622 0.24075 78 4XX 0.14245 -0.08185 0.08856 0.08617 0.14090 79 4YY 0.09062 -0.02077 -0.06384 -0.01159 -0.07322 80 4ZZ 0.21456 -0.01006 -0.05651 0.01601 0.13480 81 4XY -0.02090 0.03925 -0.02133 -0.02786 -0.02816 82 4XZ 0.00782 0.00224 -0.08558 0.02338 0.01053 83 4YZ -0.01539 -0.05174 0.00348 0.02516 0.00434 84 10 C 1S 0.01044 0.00339 0.00651 -0.01378 -0.01358 85 2S 0.05084 -0.16650 -0.20638 -0.41849 -0.23892 86 2PX -0.06296 0.03539 -0.02383 0.04129 -0.15503 87 2PY -0.02188 0.20278 0.10939 0.08013 -0.02308 88 2PZ 0.04002 -0.16938 -0.11814 -0.08006 0.05611 89 3S -0.10408 0.45936 0.35755 0.94622 0.43182 90 3PX 0.05280 -0.06988 0.28687 0.06791 0.39242 91 3PY -0.02538 -0.35166 -0.55904 -0.35162 -0.04024 92 3PZ -0.29401 0.55855 0.35458 0.44942 -0.11352 93 4XX 0.00918 -0.01532 0.02546 -0.02014 -0.01850 94 4YY -0.00136 -0.00576 -0.01829 -0.03765 -0.02869 95 4ZZ 0.01457 0.00190 -0.02651 -0.01018 -0.00066 96 4XY -0.00755 -0.12291 -0.00665 -0.08760 0.01219 97 4XZ 0.00994 0.01832 0.03794 0.01267 0.04566 98 4YZ 0.00364 -0.02609 -0.01940 -0.05240 -0.03247 99 11 C 1S -0.01046 0.00334 -0.00598 -0.01403 -0.01359 100 2S -0.05309 -0.16670 0.22206 -0.41093 -0.23917 101 2PX 0.06262 0.03573 0.02229 0.04223 -0.15510 102 2PY -0.02159 -0.20280 0.11223 -0.07592 0.02309 103 2PZ -0.04104 -0.16976 0.12119 -0.07582 0.05609 104 3S 0.11114 0.45983 -0.39335 0.93381 0.43210 105 3PX -0.05200 -0.07052 -0.28916 0.05607 0.39327 106 3PY -0.02565 0.35200 -0.57157 0.32993 0.04046 107 3PZ 0.29319 0.55998 -0.37164 0.43655 -0.11306 108 4XX -0.00875 -0.01533 -0.02469 -0.02100 -0.01853 109 4YY 0.00097 -0.00584 0.01975 -0.03706 -0.02876 110 4ZZ -0.01493 0.00188 0.02683 -0.00919 -0.00058 111 4XY -0.00801 0.12285 -0.00986 0.08729 -0.01223 112 4XZ -0.00999 0.01846 -0.03846 0.01143 0.04561 113 4YZ 0.00333 0.02611 -0.02136 0.05162 0.03245 114 12 C 1S -0.00965 -0.00002 0.00970 -0.02496 0.00019 115 2S -0.25200 0.19014 -0.04896 -0.69411 0.33398 116 2PX 0.06528 -0.11059 -0.14875 0.02366 -0.03308 117 2PY -0.03053 -0.11263 -0.05995 0.03123 0.08763 118 2PZ -0.04143 -0.08411 0.02226 0.08217 -0.12454 119 3S 0.81536 -0.93854 0.08320 2.06924 -1.52927 120 3PX -0.13671 0.81217 0.10532 -0.34195 0.46083 121 3PY -0.06037 -0.22404 0.45990 -0.46126 -0.02959 122 3PZ 0.03447 0.69223 -0.02921 -0.49035 0.47520 123 4XX 0.01277 -0.02385 0.03258 0.00928 -0.00657 124 4YY -0.02124 0.06629 -0.03474 -0.01290 0.02775 125 4ZZ -0.01857 -0.03856 0.00033 -0.07879 0.00213 126 4XY 0.01279 -0.00240 -0.01145 -0.00474 0.05878 127 4XZ -0.00752 0.00379 0.02683 -0.00215 -0.03554 128 4YZ 0.00161 -0.01887 0.00634 -0.00675 -0.06121 129 13 C 1S 0.00259 -0.01824 0.00201 0.00484 -0.02513 130 2S 0.25602 -0.55000 0.03232 0.21450 -0.61955 131 2PX -0.02846 0.00309 0.02025 0.02000 -0.07835 132 2PY -0.04343 -0.22392 -0.01064 0.01872 -0.03558 133 2PZ -0.00579 0.09187 0.02704 0.10070 -0.03482 134 3S -1.03951 2.13679 0.27906 -1.16995 1.77977 135 3PX 0.13530 0.12478 -0.15605 -0.46898 0.46116 136 3PY 0.16140 1.03569 -0.23219 -0.21593 0.44277 137 3PZ -0.03624 -0.06430 -0.15785 -0.53028 0.23094 138 4XX -0.00733 -0.01707 -0.00059 -0.03498 -0.08155 139 4YY -0.00090 -0.03963 0.00115 0.04521 -0.07596 140 4ZZ 0.03328 -0.02877 0.00436 0.02104 0.08015 141 4XY -0.00576 0.02091 0.00969 -0.04689 0.05964 142 4XZ 0.00899 -0.01800 0.00268 0.00905 -0.02469 143 4YZ -0.01026 0.05488 0.01477 -0.02182 -0.00836 144 14 C 1S -0.00246 -0.01826 -0.00219 0.00478 -0.02512 145 2S -0.25199 -0.55166 -0.04032 0.21328 -0.61922 146 2PX 0.02875 0.00335 -0.02100 0.01915 -0.07830 147 2PY -0.04522 0.22346 -0.00988 -0.01914 0.03568 148 2PZ 0.00503 0.09226 -0.03085 0.09951 -0.03471 149 3S 1.02557 2.14352 -0.23453 -1.18037 1.77930 150 3PX -0.13530 0.12310 0.17351 -0.46299 0.46077 151 3PY 0.16947 -1.03339 -0.24066 0.20699 -0.44304 152 3PZ 0.03846 -0.06616 0.17746 -0.52415 0.23045 153 4XX 0.00766 -0.01707 0.00192 -0.03487 -0.08155 154 4YY 0.00110 -0.03951 -0.00286 0.04507 -0.07594 155 4ZZ -0.03320 -0.02906 -0.00514 0.02087 0.08017 156 4XY -0.00576 -0.02094 0.00793 0.04722 -0.05962 157 4XZ -0.00882 -0.01814 -0.00302 0.00900 -0.02471 158 4YZ -0.00979 -0.05496 0.01390 0.02235 0.00820 159 15 C 1S 0.00968 0.00000 -0.00875 -0.02531 0.00020 160 2S 0.25256 0.19083 0.07498 -0.69141 0.33393 161 2PX -0.06447 -0.11091 0.14759 0.02920 -0.03319 162 2PY -0.03139 0.11273 -0.05886 -0.03333 -0.08732 163 2PZ 0.04184 -0.08381 -0.02541 0.08110 -0.12455 164 3S -0.81417 -0.94004 -0.16105 2.06465 -1.52890 165 3PX 0.13154 0.81271 -0.09186 -0.34580 0.46123 166 3PY -0.06336 0.22251 0.44264 0.47880 0.02800 167 3PZ -0.03914 0.69246 0.04856 -0.48771 0.47475 168 4XX -0.01254 -0.02388 -0.03289 0.00804 -0.00661 169 4YY 0.02059 0.06627 0.03518 -0.01152 0.02766 170 4ZZ 0.01917 -0.03845 0.00266 -0.07874 0.00226 171 4XY 0.01270 0.00255 -0.01155 0.00434 -0.05877 172 4XZ 0.00737 0.00384 -0.02675 -0.00306 -0.03557 173 4YZ 0.00128 0.01896 0.00609 0.00705 0.06124 174 16 H 1S 0.08379 0.31213 0.24763 0.15618 -0.06033 175 2S -0.00229 -0.82929 -0.83710 -0.74361 -0.37242 176 17 H 1S -0.02227 -0.01686 -0.08616 -0.08845 -0.01235 177 2S -0.19205 -0.32481 0.29164 -0.34682 0.14944 178 18 H 1S -0.03875 0.25896 -0.07085 -0.02592 -0.03678 179 2S -0.14748 -0.01244 -0.18833 -0.17436 0.27683 180 19 H 1S 0.07109 -0.13309 -0.03681 -0.05378 -0.05320 181 2S 0.12925 -0.54898 -0.04111 -0.14660 -0.17947 182 20 H 1S -0.06936 -0.13365 0.03870 -0.05262 -0.05318 183 2S -0.12482 -0.54989 0.04660 -0.14502 -0.17949 184 21 H 1S 0.03581 0.25899 0.07176 -0.02313 -0.03696 185 2S 0.14911 -0.01209 0.19509 -0.16728 0.27624 186 22 H 1S -0.08314 0.31184 -0.25332 0.14712 -0.06048 187 2S 0.00043 -0.82968 0.86432 -0.71196 -0.37291 188 23 H 1S 0.02327 -0.01662 0.08945 -0.08490 -0.01244 189 2S 0.19040 -0.32395 -0.27840 -0.35705 0.14954 111 112 113 114 115 V V V V V Eigenvalues -- 1.18745 1.18866 1.22329 1.23678 1.28180 1 1 C 1S -0.00009 -0.00412 0.00005 0.02477 -0.05852 2 2S -0.00095 -0.04906 0.00095 0.47348 -0.90357 3 2PX -0.00248 -0.07844 -0.00101 -0.27457 0.04642 4 2PY 0.04942 -0.00144 0.02977 -0.00019 -0.00011 5 2PZ -0.00364 -0.12852 0.00006 0.02776 0.04701 6 3S -0.00184 -0.04712 0.00011 -0.43121 2.59705 7 3PX -0.00764 -0.28571 0.00126 0.41992 -0.20987 8 3PY 0.60715 -0.01677 -0.38463 0.00048 -0.00050 9 3PZ 0.01885 0.68614 -0.00123 -0.43784 -0.33717 10 4XX -0.00052 -0.01570 -0.00015 -0.02631 -0.03826 11 4YY 0.00197 0.06463 0.00044 0.10323 0.04398 12 4ZZ -0.00303 -0.10718 -0.00009 0.01118 -0.07019 13 4XY -0.04821 0.00131 0.03785 -0.00009 0.00014 14 4XZ -0.00522 -0.18351 -0.00011 0.02904 -0.01999 15 4YZ -0.06275 0.00185 0.00503 0.00014 0.00004 16 2 C 1S -0.00011 0.00542 -0.00347 -0.00485 -0.00756 17 2S 0.62431 -0.25192 -0.03296 0.08260 -0.15336 18 2PX -0.11619 0.16393 -0.01271 -0.00797 0.10276 19 2PY -0.12159 -0.06036 0.10863 0.05883 -0.10898 20 2PZ 0.12198 0.06924 0.10873 0.10852 0.01665 21 3S -2.43540 0.72421 1.11070 -0.17312 0.06029 22 3PX -0.75458 -0.03881 0.24103 0.15822 -0.58860 23 3PY 1.10183 0.19195 -0.82434 -0.36738 0.27708 24 3PZ -0.91353 0.07110 -0.32710 -0.00192 -0.37687 25 4XX -0.01546 0.06113 0.02406 -0.12572 -0.16240 26 4YY 0.00195 -0.03781 0.00762 0.00591 0.04622 27 4ZZ -0.01453 -0.01519 -0.00608 0.09154 0.03232 28 4XY 0.01820 0.11040 -0.03017 0.13440 0.04374 29 4XZ 0.01019 -0.06029 0.03770 -0.00478 0.01965 30 4YZ 0.00317 -0.00756 0.04754 -0.05604 0.03180 31 3 C 1S 0.00042 0.00538 0.00343 -0.00490 -0.00762 32 2S -0.63765 -0.21660 0.03320 0.08346 -0.15458 33 2PX 0.12534 0.15694 0.01290 -0.00852 0.10345 34 2PY -0.11793 0.06695 0.10846 -0.05947 0.10886 35 2PZ -0.11762 0.07615 -0.10789 0.10939 0.01707 36 3S 2.47304 0.58936 -1.11105 -0.16837 0.06228 37 3PX 0.75192 -0.07982 -0.24061 0.15925 -0.59356 38 3PY 1.08919 -0.25087 -0.82255 0.37295 -0.27656 39 3PZ 0.91646 0.02005 0.32671 -0.00553 -0.38086 40 4XX 0.01870 0.06007 -0.02507 -0.12580 -0.16221 41 4YY -0.00409 -0.03759 -0.00758 0.00597 0.04619 42 4ZZ 0.01381 -0.01591 0.00677 0.09164 0.03189 43 4XY 0.01168 -0.11116 -0.03151 -0.13419 -0.04372 44 4XZ -0.01359 -0.05956 -0.03788 -0.00458 0.01947 45 4YZ 0.00364 0.00735 0.04794 0.05563 -0.03198 46 4 H 1S 0.00655 0.22861 0.00028 0.07483 -0.25270 47 2S 0.00049 0.02547 -0.00122 -0.24981 -0.38285 48 5 H 1S -0.00033 -0.01550 0.00009 0.07428 -0.26864 49 2S -0.01093 -0.40590 0.00118 0.46398 -0.14073 50 6 H 1S -0.18213 0.06954 -0.10577 0.20024 -0.08547 51 2S -0.20756 -0.25221 0.07036 -0.08977 -0.34236 52 7 H 1S 0.18622 0.05953 0.10718 0.19929 -0.08678 53 2S 0.19229 -0.26315 -0.07133 -0.08932 -0.34341 54 8 O 1S -0.00426 0.01193 0.00116 0.00901 0.00326 55 2S -0.15758 0.25723 -0.02479 0.09573 -0.12024 56 2PX -0.12105 -0.39728 0.14536 0.04234 0.23905 57 2PY -0.08888 -0.10857 -0.03557 0.20916 -0.05091 58 2PZ -0.23285 0.18396 0.11815 0.06971 0.13462 59 3S -0.09874 -0.55981 -0.07808 -0.14240 -0.03186 60 3PX 0.56056 0.77909 -0.29889 -0.15969 -0.67204 61 3PY 0.09842 0.21095 0.10240 -0.42656 -0.03525 62 3PZ 0.59624 -0.25684 -0.33313 -0.06720 -0.46580 63 4XX -0.04356 0.09714 -0.01559 0.08133 0.04903 64 4YY -0.09655 -0.04149 -0.00549 0.01911 -0.11269 65 4ZZ -0.00933 0.17014 0.01687 -0.01939 0.00398 66 4XY -0.00858 -0.01467 0.01136 0.03095 0.02186 67 4XZ -0.07648 0.04363 -0.03084 0.03086 -0.04267 68 4YZ -0.01648 0.07220 0.05078 0.06124 0.06771 69 9 O 1S 0.00495 0.01167 -0.00107 0.00900 0.00329 70 2S 0.17211 0.24789 0.02573 0.09520 -0.11980 71 2PX 0.09855 -0.40314 -0.14539 0.04286 0.23882 72 2PY -0.08318 0.11330 -0.03659 -0.20866 0.05116 73 2PZ 0.24250 0.17065 -0.11720 0.07005 0.13390 74 3S 0.06622 -0.56411 0.07599 -0.14261 -0.03444 75 3PX -0.51598 0.80870 0.29832 -0.16007 -0.67062 76 3PY 0.08751 -0.21630 0.10464 0.42525 0.03500 77 3PZ -0.60891 -0.22328 0.33176 -0.06812 -0.46394 78 4XX 0.04919 0.09443 0.01645 0.08099 0.04934 79 4YY 0.09410 -0.04682 0.00528 0.01889 -0.11256 80 4ZZ 0.01890 0.16941 -0.01663 -0.01919 0.00388 81 4XY -0.00786 0.01513 0.01111 -0.03096 -0.02178 82 4XZ 0.07890 0.03932 0.03103 0.03054 -0.04278 83 4YZ -0.02059 -0.07130 0.05015 -0.06157 -0.06767 84 10 C 1S -0.03533 -0.00608 0.00828 -0.04780 -0.03656 85 2S -0.46351 -0.21210 0.03442 -0.92904 -0.49126 86 2PX 0.06813 0.04777 0.01381 -0.10662 0.20039 87 2PY -0.01925 -0.02641 -0.03917 -0.05292 0.01820 88 2PZ -0.11678 0.06127 0.14654 0.06609 0.04088 89 3S 1.62497 0.07451 -1.16724 2.57995 1.41340 90 3PX -0.35443 -0.27730 0.31845 0.04692 -0.31988 91 3PY -0.16569 0.09056 -1.04121 -0.36011 -0.50727 92 3PZ 0.56393 -0.06649 -0.28377 -0.64235 -0.03362 93 4XX 0.00364 0.01739 -0.01026 -0.01357 -0.09768 94 4YY -0.01648 0.00281 -0.02387 -0.08400 -0.04158 95 4ZZ -0.05246 -0.04938 0.02970 -0.04550 0.05066 96 4XY 0.00060 -0.02091 -0.01078 0.06081 -0.11257 97 4XZ 0.05388 -0.08169 -0.01956 0.00232 0.01066 98 4YZ -0.02700 0.04531 -0.07300 0.09513 -0.05740 99 11 C 1S 0.03481 -0.00806 -0.00870 -0.04779 -0.03660 100 2S 0.44843 -0.23775 -0.04224 -0.92931 -0.49224 101 2PX -0.06550 0.05151 -0.01428 -0.10681 0.20099 102 2PY -0.01782 0.02748 -0.03863 0.05323 -0.01833 103 2PZ 0.12007 0.05482 -0.14607 0.06720 0.04087 104 3S -1.61166 0.16366 1.18909 2.57268 1.41478 105 3PX 0.33827 -0.29529 -0.31919 0.05089 -0.32328 106 3PY -0.16870 -0.07880 -1.03805 0.36953 0.50623 107 3PZ -0.56764 -0.03484 0.27759 -0.64394 -0.03086 108 4XX -0.00276 0.01757 0.01000 -0.01368 -0.09758 109 4YY 0.01647 0.00191 0.02334 -0.08403 -0.04175 110 4ZZ 0.04947 -0.05229 -0.03016 -0.04545 0.05059 111 4XY 0.00193 0.02091 -0.01099 -0.06070 0.11262 112 4XZ -0.05848 -0.07857 0.01940 0.00202 0.01110 113 4YZ -0.02971 -0.04350 -0.07376 -0.09450 0.05734 114 12 C 1S -0.00588 0.00238 -0.01359 0.00723 0.01122 115 2S 0.44303 -0.34128 -0.21509 0.24569 0.10055 116 2PX 0.01490 -0.17758 -0.04063 0.03136 0.11820 117 2PY -0.25557 -0.08213 -0.28669 -0.08005 0.06255 118 2PZ -0.13217 0.06089 0.06673 0.05204 0.03445 119 3S 0.24109 0.60906 1.31207 -1.25630 -0.11297 120 3PX -0.06775 0.25700 0.36049 -0.23797 -0.59629 121 3PY 0.33149 0.11158 1.82432 0.79302 -0.76934 122 3PZ 0.51244 -0.06131 -0.41968 -0.98229 -0.52774 123 4XX -0.03644 0.03162 -0.00454 -0.09282 0.02245 124 4YY 0.04905 -0.04131 -0.13054 0.02019 0.06618 125 4ZZ 0.01729 -0.01980 0.09128 0.05557 -0.09800 126 4XY -0.03679 -0.01422 0.02950 0.00929 0.02110 127 4XZ 0.11408 0.01266 0.02198 0.05178 0.07403 128 4YZ 0.04112 0.06930 0.06411 0.00256 -0.04302 129 13 C 1S 0.01040 0.01139 0.02477 -0.00318 0.02113 130 2S 0.19368 0.23998 0.69798 -0.18999 0.48320 131 2PX 0.01951 0.08310 0.08250 0.00159 0.10702 132 2PY -0.06522 -0.06974 -0.07275 0.02879 -0.09128 133 2PZ 0.03153 0.06388 0.04351 0.04857 0.08993 134 3S -0.48376 -0.23646 -1.01591 0.13875 -1.06622 135 3PX -0.70415 -0.25629 -0.14561 0.12315 -0.63022 136 3PY 0.53440 0.14124 -0.58126 -0.32398 0.22461 137 3PZ -0.87888 -0.15024 0.38622 0.12129 -0.53203 138 4XX 0.05975 0.02122 0.07177 -0.00452 -0.03043 139 4YY -0.00038 0.04590 0.01771 -0.01928 0.09589 140 4ZZ -0.05488 -0.04581 -0.01057 0.00725 -0.03350 141 4XY 0.02978 -0.01178 0.00285 0.14321 -0.04401 142 4XZ 0.02345 0.02127 0.08620 0.02020 0.05389 143 4YZ 0.04370 0.03441 -0.01127 -0.15698 0.05173 144 14 C 1S -0.00973 0.01197 -0.02476 -0.00297 0.02129 145 2S -0.18002 0.25123 -0.69875 -0.18447 0.48624 146 2PX -0.01480 0.08432 -0.08231 0.00225 0.10708 147 2PY -0.06115 0.07339 -0.07278 -0.02817 0.09107 148 2PZ -0.02774 0.06602 -0.04308 0.04910 0.08924 149 3S 0.46886 -0.26288 1.01558 0.13094 -1.07596 150 3PX 0.68842 -0.29747 0.14566 0.12033 -0.62753 151 3PY 0.52548 -0.16925 -0.57841 0.32672 -0.22296 152 3PZ 0.86934 -0.20135 -0.38619 0.12232 -0.52587 153 4XX -0.05842 0.02465 -0.07179 -0.00386 -0.03008 154 4YY 0.00290 0.04590 -0.01774 -0.01935 0.09601 155 4ZZ 0.05224 -0.04894 0.01052 0.00722 -0.03361 156 4XY 0.03028 0.00999 0.00190 -0.14337 0.04431 157 4XZ -0.02209 0.02265 -0.08595 0.02081 0.05428 158 4YZ 0.04190 -0.03677 -0.01016 0.15696 -0.05147 159 15 C 1S 0.00600 0.00202 0.01367 0.00711 0.01127 160 2S -0.46182 -0.31594 0.21699 0.24532 0.10020 161 2PX -0.02505 -0.17663 0.04071 0.03116 0.11843 162 2PY -0.25038 0.09717 -0.28587 0.08273 -0.06294 163 2PZ 0.13537 0.05353 -0.06644 0.05232 0.03496 164 3S -0.20670 0.62491 -1.32195 -1.24629 -0.11465 165 3PX 0.08175 0.25343 -0.36222 -0.23476 -0.59831 166 3PY 0.32365 -0.13402 1.81788 -0.80683 0.76877 167 3PZ -0.51753 -0.03352 0.41276 -0.98523 -0.52890 168 4XX 0.03798 0.02955 0.00393 -0.09308 0.02242 169 4YY -0.05130 -0.03860 0.13058 0.01925 0.06622 170 4ZZ -0.01832 -0.01878 -0.09085 0.05646 -0.09795 171 4XY -0.03582 0.01620 0.02955 -0.00955 -0.02095 172 4XZ -0.11306 0.01920 -0.02139 0.05216 0.07405 173 4YZ 0.03710 -0.07162 0.06425 -0.00317 0.04288 174 16 H 1S -0.06569 -0.04179 -0.11377 -0.15450 -0.16423 175 2S -0.39388 0.27311 -0.06157 -0.35973 -0.07322 176 17 H 1S 0.26746 -0.05874 -0.03916 -0.15753 -0.17473 177 2S 0.43450 -0.15427 -0.08789 -0.14205 -0.38590 178 18 H 1S -0.05700 0.03266 -0.55284 -0.08459 0.21661 179 2S -0.20326 -0.24772 -0.81357 -0.21740 0.25442 180 19 H 1S -0.33063 -0.01749 0.24712 0.10273 -0.09931 181 2S -0.35288 -0.09999 0.31188 -0.04161 -0.23558 182 20 H 1S 0.32934 -0.03633 -0.24625 0.10375 -0.09703 183 2S 0.34643 -0.12031 -0.31241 -0.04041 -0.23183 184 21 H 1S 0.05855 0.02827 0.55239 -0.08901 0.21637 185 2S 0.18809 -0.26060 0.81159 -0.22387 0.25409 186 22 H 1S 0.06295 -0.04581 0.11224 -0.15574 -0.16365 187 2S 0.40710 0.24966 0.05930 -0.36130 -0.07317 188 23 H 1S -0.27089 -0.04371 0.03774 -0.15762 -0.17393 189 2S -0.44332 -0.12964 0.08608 -0.14269 -0.38454 116 117 118 119 120 V V V V V Eigenvalues -- 1.29237 1.37843 1.37959 1.42830 1.44444 1 1 C 1S 0.00013 -0.01560 -0.00009 -0.02486 -0.02014 2 2S 0.00209 -0.39610 -0.00255 -0.20609 -0.21147 3 2PX -0.00015 0.00516 -0.00007 0.02692 0.03304 4 2PY -0.05666 -0.00127 0.16444 0.00005 0.00000 5 2PZ -0.00017 0.00009 0.00001 -0.02577 -0.02507 6 3S -0.00597 1.06878 0.00699 0.87918 0.64253 7 3PX 0.00018 0.16518 0.00156 -0.28780 -0.28503 8 3PY -0.41607 -0.00684 0.87844 0.00044 0.00008 9 3PZ 0.00124 -0.39887 -0.00279 0.01670 0.18122 10 4XX 0.00014 -0.14220 -0.00104 -0.04628 0.00877 11 4YY -0.00008 0.08707 0.00073 -0.01187 -0.02558 12 4ZZ 0.00007 0.04722 0.00028 0.04182 -0.00777 13 4XY 0.07230 -0.00005 0.02030 0.00002 0.00011 14 4XZ -0.00002 -0.08059 -0.00067 0.07009 0.02171 15 4YZ 0.03548 0.00187 -0.25678 -0.00014 -0.00015 16 2 C 1S 0.01412 -0.01334 -0.02239 0.03419 0.02504 17 2S 0.35877 -0.26205 -0.35066 0.59470 0.32634 18 2PX -0.20095 0.03571 0.01073 -0.10888 -0.07060 19 2PY 0.00587 0.01544 -0.00140 -0.02292 -0.06398 20 2PZ -0.05117 -0.13118 -0.09332 0.16255 0.04926 21 3S -0.43765 0.33493 1.71200 -1.40698 -0.71246 22 3PX 1.34895 0.10730 0.01935 -0.10660 -0.06797 23 3PY 0.07307 -0.02276 -1.93401 -0.26682 0.02925 24 3PZ 0.82239 0.27578 0.17371 -0.58504 -0.34665 25 4XX -0.03422 0.05150 -0.18762 0.20753 0.01211 26 4YY 0.01176 -0.00911 0.01616 0.09573 0.04997 27 4ZZ 0.08980 -0.07935 0.13540 -0.30680 -0.03885 28 4XY -0.00045 0.26283 -0.03054 -0.06213 -0.16986 29 4XZ 0.05195 -0.14695 -0.06146 0.03820 0.00416 30 4YZ -0.02956 -0.13715 -0.00126 -0.10546 0.03268 31 3 C 1S -0.01407 -0.01367 0.02218 0.03420 0.02507 32 2S -0.35807 -0.26738 0.34651 0.59422 0.32650 33 2PX 0.20060 0.03597 -0.01011 -0.10858 -0.07049 34 2PY 0.00549 -0.01536 -0.00183 0.02300 0.06399 35 2PZ 0.05139 -0.13247 0.09132 0.16246 0.04922 36 3S 0.43762 0.36098 -1.70654 -1.40587 -0.71364 37 3PX -1.34678 0.10704 -0.01763 -0.10616 -0.06792 38 3PY 0.07434 0.05180 -1.93279 0.26553 -0.02951 39 3PZ -0.82138 0.27793 -0.16979 -0.58428 -0.34627 40 4XX 0.03491 0.04888 0.18803 0.20770 0.01222 41 4YY -0.01195 -0.00892 -0.01637 0.09565 0.04998 42 4ZZ -0.08992 -0.07747 -0.13614 -0.30679 -0.03892 43 4XY -0.00033 -0.26230 -0.03483 0.06205 0.16984 44 4XZ -0.05198 -0.14792 0.05930 0.03824 0.00424 45 4YZ -0.02929 0.13714 0.00093 0.10557 -0.03254 46 4 H 1S 0.00072 -0.16374 -0.00110 -0.04079 0.00179 47 2S 0.00094 -0.22781 -0.00175 0.05820 0.04860 48 5 H 1S 0.00050 0.01986 0.00027 -0.14628 -0.11462 49 2S 0.00022 -0.08560 -0.00049 -0.13281 -0.19642 50 6 H 1S 0.27128 0.00844 0.17934 0.07246 0.02998 51 2S 0.27754 0.12050 0.29448 0.06689 -0.03995 52 7 H 1S -0.27075 0.01092 -0.17897 0.07239 0.03020 53 2S -0.27677 0.12482 -0.29246 0.06654 -0.03981 54 8 O 1S -0.00720 0.01887 -0.00564 -0.01739 -0.01066 55 2S -0.11923 0.13838 0.01774 -0.16007 -0.07265 56 2PX 0.10216 0.16825 -0.32851 0.05485 -0.01641 57 2PY 0.08262 -0.03147 -0.12995 0.05065 0.01229 58 2PZ 0.21433 -0.13247 -0.13004 0.08117 0.02296 59 3S 0.62496 -0.74440 0.23433 0.68431 0.33256 60 3PX -0.46474 -0.34683 0.91582 -0.47971 -0.16070 61 3PY -0.13596 -0.11565 0.53839 -0.10488 0.01791 62 3PZ -0.57722 0.26474 0.53876 -0.28065 -0.20870 63 4XX -0.07846 0.00540 -0.10264 -0.25004 -0.03330 64 4YY -0.01671 -0.06461 -0.07692 -0.00645 -0.00225 65 4ZZ 0.00347 0.22067 0.17381 0.08777 -0.03227 66 4XY 0.03044 0.13774 -0.10023 0.06024 -0.00390 67 4XZ 0.01037 0.02075 0.10491 0.07063 -0.02049 68 4YZ 0.03227 -0.03500 -0.00686 -0.13678 -0.02946 69 9 O 1S 0.00717 0.01876 0.00593 -0.01742 -0.01065 70 2S 0.11960 0.13824 -0.01551 -0.16076 -0.07266 71 2PX -0.10356 0.16328 0.33071 0.05528 -0.01627 72 2PY 0.08253 0.03354 -0.12957 -0.05064 -0.01229 73 2PZ -0.21434 -0.13454 0.12815 0.08147 0.02290 74 3S -0.62407 -0.74007 -0.24553 0.68606 0.33248 75 3PX 0.46833 -0.33285 -0.92013 -0.48112 -0.16101 76 3PY -0.13666 0.10723 0.54034 0.10507 -0.01782 77 3PZ 0.57812 0.27311 -0.53473 -0.28160 -0.20856 78 4XX 0.07824 0.00392 0.10294 -0.25010 -0.03313 79 4YY 0.01702 -0.06590 0.07593 -0.00666 -0.00229 80 4ZZ -0.00343 0.22305 -0.17055 0.08754 -0.03238 81 4XY 0.03062 -0.13625 -0.10215 -0.06029 0.00375 82 4XZ -0.01020 0.02215 -0.10467 0.07045 -0.02056 83 4YZ 0.03241 0.03504 -0.00647 0.13672 0.02961 84 10 C 1S 0.00897 0.02241 0.02601 -0.00538 0.00162 85 2S 0.22909 0.31419 0.33066 -0.24921 -0.18795 86 2PX -0.13831 0.12364 -0.18735 -0.10352 0.09875 87 2PY -0.02414 0.08145 -0.04380 -0.06166 -0.04249 88 2PZ 0.04184 -0.15388 0.04131 0.14926 0.14437 89 3S -0.73327 -0.60065 -1.25055 0.03641 -0.59503 90 3PX 0.94055 -0.21717 1.00479 0.32287 -0.17093 91 3PY -0.55448 0.03082 -0.04007 0.17050 0.19954 92 3PZ -0.55050 0.31660 -0.27756 -0.10398 0.22936 93 4XX -0.01957 0.04644 -0.01914 -0.06088 0.13144 94 4YY 0.00516 0.03355 0.00080 -0.01461 0.00920 95 4ZZ 0.04086 -0.04698 0.06704 0.06210 -0.15034 96 4XY 0.01438 0.00417 -0.03785 -0.15830 0.23652 97 4XZ -0.09393 -0.02730 -0.09804 -0.12242 0.14465 98 4YZ -0.02119 0.14188 -0.01293 -0.01641 -0.09453 99 11 C 1S -0.00887 0.02277 -0.02571 -0.00550 0.00165 100 2S -0.22794 0.31883 -0.32649 -0.25065 -0.18757 101 2PX 0.13732 0.12107 0.18900 -0.10346 0.09885 102 2PY -0.02388 -0.08068 -0.04493 0.06148 0.04232 103 2PZ -0.04176 -0.15326 -0.04355 0.14920 0.14430 104 3S 0.72907 -0.61888 1.24330 0.04431 -0.59556 105 3PX -0.93921 -0.20308 -1.00795 0.32239 -0.17138 106 3PY -0.55700 -0.03013 -0.04055 -0.17158 -0.20001 107 3PZ 0.54924 0.31211 0.28119 -0.10532 0.22942 108 4XX 0.01994 0.04617 0.01973 -0.06099 0.13137 109 4YY -0.00503 0.03378 -0.00029 -0.01468 0.00912 110 4ZZ -0.04113 -0.04627 -0.06774 0.06216 -0.15015 111 4XY 0.01379 -0.00360 -0.03816 0.15844 -0.23674 112 4XZ 0.09389 -0.02863 0.09768 -0.12214 0.14456 113 4YZ -0.02139 -0.14152 -0.01500 0.01628 0.09461 114 12 C 1S -0.01325 0.00234 -0.00272 -0.04330 -0.01642 115 2S 0.13346 0.04710 -0.08383 -0.47608 -0.25425 116 2PX -0.06138 0.02524 -0.01646 -0.04352 -0.06499 117 2PY -0.17693 -0.06427 0.00279 0.01798 0.13821 118 2PZ -0.11680 0.00009 0.04908 0.00027 -0.02241 119 3S 0.39149 0.14083 0.96599 1.49917 0.70401 120 3PX 0.67750 -0.09757 -0.05933 0.10810 0.50554 121 3PY 0.38082 -0.05928 -0.21766 0.04600 -1.03185 122 3PZ 0.31282 0.22432 -0.72354 -0.13321 0.63151 123 4XX -0.00819 -0.11889 -0.07585 -0.01458 -0.21074 124 4YY -0.05660 -0.00561 -0.01587 0.04164 0.05536 125 4ZZ 0.04024 0.11583 0.07548 -0.09458 0.14053 126 4XY 0.06904 -0.08674 0.01783 -0.08763 0.05331 127 4XZ 0.01177 0.02088 -0.01293 0.12479 -0.13173 128 4YZ -0.06195 0.10856 0.03428 0.04895 0.14513 129 13 C 1S -0.03301 -0.00054 0.02303 0.00370 0.00098 130 2S -0.57104 -0.03054 0.42782 0.02254 0.19460 131 2PX 0.02429 -0.04517 0.02859 -0.01097 0.01638 132 2PY -0.05719 -0.01492 0.04741 0.02495 -0.13664 133 2PZ 0.18394 -0.00138 0.11531 -0.05511 0.11329 134 3S 2.39700 0.03444 -1.95130 -0.47802 0.40058 135 3PX -0.62012 0.08219 -0.93735 -0.18342 -0.41495 136 3PY 0.01611 0.01181 0.27100 -0.21019 0.94016 137 3PZ -1.26579 0.00396 -0.74905 -0.08171 -0.59644 138 4XX -0.05745 0.16759 0.08776 -0.01595 0.20353 139 4YY -0.00993 -0.01792 0.00551 0.04837 0.03776 140 4ZZ -0.00706 -0.15334 -0.05594 -0.05616 -0.21952 141 4XY 0.08060 0.03314 0.01734 0.00091 0.03554 142 4XZ -0.04932 -0.02577 0.01060 0.08399 0.01878 143 4YZ 0.02746 -0.05046 -0.02602 -0.05573 -0.08794 144 14 C 1S 0.03291 -0.00020 -0.02304 0.00376 0.00098 145 2S 0.56891 -0.02414 -0.42856 0.02355 0.19456 146 2PX -0.02461 -0.04479 -0.02919 -0.01091 0.01643 147 2PY -0.05736 0.01427 0.04768 -0.02486 0.13650 148 2PZ -0.18425 0.00019 -0.11526 -0.05497 0.11340 149 3S -2.39160 0.00637 1.95212 -0.48524 0.39959 150 3PX 0.62280 0.06948 0.93898 -0.18595 -0.41584 151 3PY 0.01543 -0.01502 0.27040 0.20599 -0.93991 152 3PZ 1.26785 -0.00531 0.74967 -0.08519 -0.59803 153 4XX 0.05742 0.16894 -0.08548 -0.01587 0.20339 154 4YY 0.00945 -0.01790 -0.00576 0.04827 0.03763 155 4ZZ 0.00741 -0.15415 0.05385 -0.05613 -0.21926 156 4XY 0.08019 -0.03337 0.01657 -0.00093 -0.03559 157 4XZ 0.04921 -0.02560 -0.01101 0.08395 0.01872 158 4YZ 0.02772 0.05100 -0.02507 0.05569 0.08819 159 15 C 1S 0.01322 0.00229 0.00277 -0.04330 -0.01643 160 2S -0.13382 0.04549 0.08479 -0.47657 -0.25455 161 2PX 0.06071 0.02489 0.01682 -0.04387 -0.06514 162 2PY -0.17683 0.06426 0.00401 -0.01805 -0.13834 163 2PZ 0.11652 0.00103 -0.04899 0.00012 -0.02260 164 3S -0.39246 0.15519 -0.96532 1.50401 0.70462 165 3PX -0.67468 -0.09792 0.05769 0.10794 0.50562 166 3PY 0.37759 0.06120 -0.21919 -0.04211 1.03234 167 3PZ -0.31037 0.21373 0.72565 -0.13111 0.63229 168 4XX 0.00820 -0.11994 0.07409 -0.01437 -0.21061 169 4YY 0.05635 -0.00580 0.01568 0.04180 0.05566 170 4ZZ -0.03997 0.11680 -0.07365 -0.09480 0.14012 171 4XY 0.06904 0.08661 0.01900 0.08770 -0.05308 172 4XZ -0.01202 0.02076 0.01330 0.12482 -0.13182 173 4YZ -0.06198 -0.10935 0.03291 -0.04905 -0.14514 174 16 H 1S -0.16515 0.13590 -0.06001 -0.01077 0.04224 175 2S -0.05621 0.11151 -0.09428 -0.23255 0.06304 176 17 H 1S -0.19555 0.13998 -0.22425 -0.01258 -0.03252 177 2S -0.32583 -0.18771 -0.44729 0.16759 -0.05421 178 18 H 1S -0.10392 0.11096 -0.05009 -0.21191 0.08871 179 2S -0.18774 -0.03183 0.04185 -0.19031 0.35082 180 19 H 1S -0.46671 0.01575 -0.08789 -0.01267 -0.32053 181 2S -0.79154 0.03247 -0.23023 -0.00142 -0.45442 182 20 H 1S 0.46706 0.01493 0.08833 -0.01343 -0.32068 183 2S 0.79222 0.02990 0.23077 -0.00287 -0.45472 184 21 H 1S 0.10293 0.10997 0.05157 -0.21144 0.08892 185 2S 0.18663 -0.03169 -0.04304 -0.18947 0.35120 186 22 H 1S 0.16559 0.13500 0.06186 -0.01132 0.04234 187 2S 0.05645 0.11055 0.09609 -0.23280 0.06324 188 23 H 1S 0.19607 0.13669 0.22621 -0.01227 -0.03260 189 2S 0.32759 -0.19400 0.44458 0.16807 -0.05412 121 122 123 124 125 V V V V V Eigenvalues -- 1.45106 1.48260 1.50279 1.51875 1.53108 1 1 C 1S 0.00000 0.00765 0.00002 0.00000 -0.00315 2 2S 0.00006 0.17923 0.00017 -0.00009 -0.02881 3 2PX -0.00002 -0.04572 -0.00008 0.00011 -0.07157 4 2PY -0.03985 0.00010 0.03312 0.23414 0.00012 5 2PZ 0.00004 0.05060 0.00008 0.00000 -0.02313 6 3S -0.00018 -0.44461 -0.00036 -0.00017 0.50118 7 3PX 0.00008 0.17717 0.00034 -0.00005 -0.02478 8 3PY -0.19382 0.00019 0.25729 0.60451 0.00028 9 3PZ -0.00013 -0.33724 -0.00051 0.00035 -0.09562 10 4XX 0.00003 -0.05722 -0.00001 -0.00001 -0.02678 11 4YY -0.00004 -0.02446 0.00005 0.00001 0.05938 12 4ZZ 0.00001 0.08091 -0.00002 -0.00002 -0.02432 13 4XY 0.36609 -0.00018 0.01636 -0.15464 -0.00008 14 4XZ 0.00009 0.08852 0.00004 -0.00010 0.01456 15 4YZ -0.37795 0.00012 -0.08048 0.04395 0.00004 16 2 C 1S -0.00470 -0.01032 -0.00324 0.01718 -0.00123 17 2S -0.14069 -0.11965 0.39058 -0.05573 0.17260 18 2PX 0.03431 0.07586 -0.16165 0.05634 -0.11798 19 2PY -0.04748 0.02058 0.07217 0.06543 0.05177 20 2PZ 0.06108 0.00241 0.08894 0.01912 0.05259 21 3S 0.50901 0.33691 -0.91651 1.08277 -0.20926 22 3PX 0.40326 -0.11590 -0.06346 0.63723 0.30819 23 3PY 0.78808 0.06167 -0.26849 -1.32213 -0.17954 24 3PZ -0.31689 -0.00571 -0.44103 0.39485 0.09116 25 4XX -0.00866 0.18005 -0.10701 0.02474 -0.09396 26 4YY -0.00907 -0.04127 -0.00501 0.00038 0.05769 27 4ZZ 0.03449 -0.13169 0.05384 0.05560 -0.00963 28 4XY 0.02080 0.11004 -0.00358 -0.03187 -0.06791 29 4XZ 0.02122 -0.01992 0.09540 -0.02860 0.02353 30 4YZ 0.09273 -0.13740 -0.02089 -0.03969 0.07241 31 3 C 1S 0.00470 -0.01033 0.00316 -0.01714 -0.00124 32 2S 0.14080 -0.11907 -0.39189 0.05617 0.17293 33 2PX -0.03431 0.07559 0.16199 -0.05648 -0.11810 34 2PY -0.04751 -0.02056 0.07214 0.06555 -0.05173 35 2PZ -0.06109 0.00249 -0.08911 -0.01912 0.05272 36 3S -0.50903 0.33438 0.91940 -1.08388 -0.21142 37 3PX -0.40319 -0.11604 0.06355 -0.63740 0.30714 38 3PY 0.78801 -0.06360 -0.26907 -1.32198 0.17754 39 3PZ 0.31708 -0.00665 0.44208 -0.39588 0.09027 40 4XX 0.00876 0.17992 0.10686 -0.02472 -0.09388 41 4YY 0.00903 -0.04135 0.00486 -0.00030 0.05771 42 4ZZ -0.03455 -0.13156 -0.05357 -0.05568 -0.00983 43 4XY 0.02070 -0.11009 -0.00370 -0.03179 0.06787 44 4XZ -0.02115 -0.01976 -0.09545 0.02860 0.02365 45 4YZ 0.09294 0.13739 -0.02101 -0.03957 -0.07240 46 4 H 1S 0.00001 0.02538 -0.00002 0.00000 -0.00201 47 2S -0.00002 -0.03303 -0.00020 0.00012 -0.10390 48 5 H 1S 0.00004 0.03954 0.00009 -0.00002 -0.01993 49 2S 0.00002 0.32761 0.00045 -0.00015 -0.03003 50 6 H 1S -0.18201 -0.06714 -0.00580 0.20982 0.06860 51 2S -0.37233 -0.07193 0.05561 0.33000 0.11807 52 7 H 1S 0.18194 -0.06741 0.00568 -0.20980 0.06835 53 2S 0.37230 -0.07238 -0.05571 -0.32988 0.11741 54 8 O 1S -0.01904 0.00224 0.00942 -0.03452 0.01290 55 2S -0.36235 0.00325 0.24221 -0.64300 0.20333 56 2PX 0.04700 0.02215 -0.14047 -0.00320 0.00470 57 2PY -0.05015 0.02461 0.01943 -0.18679 0.06092 58 2PZ 0.18078 -0.04532 -0.10008 -0.10578 -0.01484 59 3S 0.93600 -0.00613 -0.68415 1.69497 -0.60181 60 3PX -0.25925 -0.02652 0.47510 0.09493 -0.05690 61 3PY 0.04337 -0.04686 0.00086 0.72087 -0.26738 62 3PZ -0.62308 0.22508 0.31987 0.26695 -0.00595 63 4XX -0.29054 -0.17062 -0.00478 -0.05091 0.11584 64 4YY -0.08792 0.06847 0.05091 -0.33578 0.05720 65 4ZZ 0.09889 0.10136 0.12735 -0.08940 -0.01885 66 4XY -0.17928 0.04206 0.01693 0.08145 0.02183 67 4XZ -0.06935 0.07476 0.07203 -0.12124 0.02904 68 4YZ 0.21155 -0.12272 -0.03928 -0.05687 0.03628 69 9 O 1S 0.01903 0.00226 -0.00937 0.03448 0.01294 70 2S 0.36237 0.00383 -0.24157 0.64253 0.20400 71 2PX -0.04701 0.02202 0.14050 0.00314 0.00470 72 2PY -0.05011 -0.02474 0.01935 -0.18672 -0.06112 73 2PZ -0.18083 -0.04516 0.09989 0.10576 -0.01489 74 3S -0.93595 -0.00766 0.68186 -1.69340 -0.60383 75 3PX 0.25931 -0.02626 -0.47464 -0.09498 -0.05687 76 3PY 0.04320 0.04743 0.00135 0.72044 0.26818 77 3PZ 0.62331 0.22469 -0.31908 -0.26699 -0.00590 78 4XX 0.29035 -0.17075 0.00513 0.05077 0.11594 79 4YY 0.08801 0.06869 -0.05065 0.33554 0.05757 80 4ZZ -0.09882 0.10167 -0.12745 0.08940 -0.01882 81 4XY -0.17932 -0.04193 0.01694 0.08149 -0.02176 82 4XZ 0.06938 0.07492 -0.07196 0.12117 0.02909 83 4YZ 0.21172 0.12259 -0.03937 -0.05684 -0.03635 84 10 C 1S -0.02550 -0.03294 0.03125 0.00044 -0.01883 85 2S -0.29806 -0.43954 0.38384 0.02978 -0.27297 86 2PX 0.04698 -0.04727 0.09511 0.03190 -0.03752 87 2PY 0.03479 -0.02006 -0.02700 0.03760 -0.05823 88 2PZ -0.04220 -0.01261 0.04387 -0.07079 -0.06666 89 3S 1.33682 1.41564 -2.76008 0.33163 1.12558 90 3PX -0.41489 -0.01653 -0.50640 0.27853 -0.01836 91 3PY 0.53380 -0.36169 -0.39946 0.07576 -0.21011 92 3PZ 0.14544 -0.22259 0.76975 -0.08295 -0.32043 93 4XX 0.01193 0.13152 0.11858 -0.01573 0.04742 94 4YY 0.01547 -0.04543 0.00696 0.01621 0.04296 95 4ZZ -0.05465 -0.11546 -0.09951 0.00037 -0.09881 96 4XY 0.01455 0.19353 0.04487 0.07449 -0.01915 97 4XZ 0.04006 0.09530 -0.01818 0.07308 -0.10774 98 4YZ 0.05031 0.00997 -0.02428 0.02541 0.17156 99 11 C 1S 0.02549 -0.03294 -0.03130 -0.00038 -0.01889 100 2S 0.29800 -0.43944 -0.38431 -0.02903 -0.27370 101 2PX -0.04706 -0.04715 -0.09506 -0.03171 -0.03732 102 2PY 0.03476 0.02009 -0.02704 0.03748 0.05830 103 2PZ 0.04224 -0.01249 -0.04421 0.07088 -0.06651 104 3S -1.33650 1.41369 2.76340 -0.33477 1.12686 105 3PX 0.41506 -0.01755 0.50580 -0.27849 -0.01967 106 3PY 0.53397 0.36179 -0.39747 0.07496 0.21025 107 3PZ -0.14510 -0.22132 -0.77038 0.08394 -0.31951 108 4XX -0.01193 0.13161 -0.11825 0.01563 0.04758 109 4YY -0.01555 -0.04536 -0.00700 -0.01621 0.04324 110 4ZZ 0.05474 -0.11565 0.09921 -0.00024 -0.09931 111 4XY 0.01462 -0.19371 0.04439 0.07468 0.01926 112 4XZ -0.04012 0.09507 0.01837 -0.07295 -0.10769 113 4YZ 0.05025 -0.00995 -0.02457 0.02560 -0.17138 114 12 C 1S -0.00556 0.03028 -0.00255 -0.02777 0.00348 115 2S -0.08513 0.30278 0.31341 -0.60319 0.22096 116 2PX 0.07924 0.07298 0.23167 -0.12473 0.01186 117 2PY 0.06450 0.00246 -0.09871 0.01093 -0.01397 118 2PZ 0.03171 -0.01813 0.02220 0.04719 0.00748 119 3S 0.45844 -1.18911 -2.59969 2.13298 -0.83652 120 3PX -0.44682 -0.13646 0.02004 0.04498 -0.15620 121 3PY -0.52467 -0.10503 2.20724 -0.37376 0.43489 122 3PZ -0.04630 -0.40174 -0.63070 -0.56871 -0.67195 123 4XX 0.06071 0.11883 0.02024 0.28003 -0.02074 124 4YY 0.03305 -0.07139 -0.10171 -0.09732 0.05559 125 4ZZ -0.08285 -0.02081 -0.00334 -0.18217 -0.03514 126 4XY -0.03522 0.20329 0.11593 0.00757 -0.04506 127 4XZ -0.00284 -0.11472 0.05344 0.00909 0.02266 128 4YZ -0.06944 -0.09218 -0.22011 -0.11500 0.10091 129 13 C 1S -0.00638 0.00084 -0.04017 0.00239 -0.00473 130 2S -0.07486 0.18157 -0.70811 0.11396 -0.22955 131 2PX 0.00677 0.10160 -0.02649 0.06443 -0.20601 132 2PY 0.02035 -0.05477 -0.02083 -0.02547 0.04913 133 2PZ -0.00973 0.06266 -0.13635 0.01020 0.00954 134 3S -0.13877 -0.01440 4.76775 -0.92197 0.04168 135 3PX -0.03676 -0.18449 1.69396 -0.81502 0.27722 136 3PY -0.27013 0.19661 -2.54883 -0.30394 -0.33579 137 3PZ -0.20027 -0.03289 2.11437 -0.72509 0.24650 138 4XX -0.07243 -0.13321 -0.16643 -0.19686 0.22963 139 4YY 0.00765 0.00914 0.00992 0.02124 -0.07780 140 4ZZ 0.06706 0.10350 0.15130 0.17167 -0.13190 141 4XY -0.01353 -0.10342 0.03772 0.01022 -0.38161 142 4XZ -0.02997 0.02481 0.00971 -0.02038 0.06040 143 4YZ 0.01295 0.21230 -0.03665 0.04916 0.26289 144 14 C 1S 0.00638 0.00076 0.04016 -0.00240 -0.00477 145 2S 0.07472 0.18027 0.70820 -0.11396 -0.23030 146 2PX -0.00679 0.10152 0.02654 -0.06443 -0.20613 147 2PY 0.02034 0.05468 -0.02092 -0.02538 -0.04908 148 2PZ 0.00974 0.06251 0.13650 -0.01027 0.00932 149 3S 0.13896 -0.00693 -4.76746 0.92219 0.04665 150 3PX 0.03684 -0.18152 -1.69450 0.81472 0.27986 151 3PY -0.27019 -0.19390 -2.54654 -0.30539 0.33758 152 3PZ 0.20024 -0.02988 -2.11643 0.72427 0.24953 153 4XX 0.07229 -0.13329 0.16639 0.19697 0.22983 154 4YY -0.00769 0.00943 -0.00997 -0.02128 -0.07754 155 4ZZ -0.06689 0.10326 -0.15118 -0.17173 -0.13235 156 4XY -0.01340 0.10342 0.03799 0.00978 0.38148 157 4XZ 0.02997 0.02485 -0.00982 0.02034 0.06067 158 4YZ 0.01277 -0.21234 -0.03697 0.04976 -0.26283 159 15 C 1S 0.00556 0.03031 0.00268 0.02771 0.00350 160 2S 0.08520 0.30380 -0.31205 0.60223 0.22162 161 2PX -0.07921 0.07342 -0.23152 0.12454 0.01216 162 2PY 0.06460 -0.00244 -0.09862 0.01087 0.01406 163 2PZ -0.03166 -0.01815 -0.02225 -0.04718 0.00756 164 3S -0.45877 -1.19460 2.59486 -2.12974 -0.83986 165 3PX 0.44676 -0.13646 -0.02023 -0.04437 -0.15648 166 3PY -0.52518 0.10319 2.20674 -0.37339 -0.43619 167 3PZ 0.04555 -0.40154 0.63147 0.56982 -0.67181 168 4XX -0.06058 0.11854 -0.01995 -0.28023 -0.02086 169 4YY -0.03293 -0.07134 0.10190 0.09751 0.05576 170 4ZZ 0.08259 -0.02063 0.00305 0.18214 -0.03523 171 4XY -0.03530 -0.20332 0.11577 0.00779 0.04515 172 4XZ 0.00281 -0.11483 -0.05370 -0.00912 0.02275 173 4YZ -0.06948 0.09240 -0.21983 -0.11524 -0.10077 174 16 H 1S -0.00624 -0.09000 0.21964 -0.02391 -0.09379 175 2S 0.00475 -0.29026 0.31650 -0.17721 -0.07057 176 17 H 1S 0.12060 -0.17580 0.05099 -0.13746 -0.04308 177 2S 0.19186 -0.08878 0.06572 0.02618 -0.05138 178 18 H 1S 0.06483 0.16508 -0.28525 -0.07236 -0.06594 179 2S 0.15547 0.14398 -0.50835 -0.10503 -0.06987 180 19 H 1S 0.00486 0.00910 0.40549 -0.05286 0.02481 181 2S 0.02602 -0.11684 0.85550 -0.21245 0.18775 182 20 H 1S -0.00479 0.00956 -0.40536 0.05262 0.02531 183 2S -0.02593 -0.11571 -0.85547 0.21217 0.18892 184 21 H 1S -0.06484 0.16495 0.28588 0.07220 -0.06612 185 2S -0.15566 0.14382 0.50880 0.10503 -0.07023 186 22 H 1S 0.00615 -0.08983 -0.21985 0.02416 -0.09379 187 2S -0.00467 -0.28953 -0.31669 0.17737 -0.07036 188 23 H 1S -0.12065 -0.17551 -0.05136 0.13774 -0.04256 189 2S -0.19178 -0.08858 -0.06629 -0.02612 -0.05082 126 127 128 129 130 V V V V V Eigenvalues -- 1.62207 1.64709 1.66560 1.71384 1.73664 1 1 C 1S 0.00001 -0.02568 0.00005 -0.07577 0.01226 2 2S 0.00009 -0.23292 0.00065 -0.99561 0.30306 3 2PX -0.00004 0.01235 0.00003 -0.05618 -0.03402 4 2PY 0.10932 -0.00005 -0.08042 -0.00005 0.00012 5 2PZ -0.00003 -0.06875 0.00002 -0.13298 -0.05217 6 3S -0.00011 1.06654 -0.00271 4.34323 -0.74569 7 3PX 0.00013 -0.16575 0.00031 -0.85334 0.21800 8 3PY 0.36099 -0.00002 -0.08301 0.00003 0.00007 9 3PZ 0.00010 0.10621 0.00055 -0.55314 0.41990 10 4XX -0.00009 0.05724 -0.00003 -0.04211 -0.09748 11 4YY 0.00016 -0.01114 -0.00003 0.24220 0.07770 12 4ZZ -0.00006 -0.01865 0.00003 -0.15291 0.01785 13 4XY 0.07814 0.00002 -0.00008 0.00015 -0.00018 14 4XZ -0.00010 -0.08141 -0.00007 0.02226 -0.26625 15 4YZ -0.16074 0.00002 -0.00599 0.00000 0.00013 16 2 C 1S 0.02648 0.04659 -0.01470 0.02805 0.02158 17 2S 0.35825 0.64624 -0.17614 0.15707 0.17218 18 2PX -0.14593 -0.03050 0.05278 0.05912 -0.04158 19 2PY 0.07298 0.05877 0.00323 0.09891 -0.02462 20 2PZ 0.02777 -0.00614 0.03676 0.02510 0.04193 21 3S -0.94440 -2.05731 -0.15624 -0.90798 -1.02633 22 3PX 0.58997 0.02701 -1.12748 0.00281 -0.23436 23 3PY -0.77711 -0.82610 0.12256 -0.67593 -0.44614 24 3PZ 0.48613 -0.37420 -0.77612 0.02912 -0.13212 25 4XX 0.27127 -0.14328 0.05625 0.03495 0.08790 26 4YY 0.01445 0.00576 -0.01002 0.00631 -0.03619 27 4ZZ -0.24925 0.16631 -0.10339 0.02018 0.00477 28 4XY -0.06884 0.17256 -0.07607 -0.14706 -0.24686 29 4XZ -0.08177 -0.06176 -0.02133 -0.11796 -0.18825 30 4YZ -0.14407 -0.20192 0.05688 0.00410 0.09962 31 3 C 1S -0.02652 0.04660 0.01464 0.02806 0.02163 32 2S -0.35898 0.64611 0.17544 0.15714 0.17304 33 2PX 0.14595 -0.03045 -0.05293 0.05906 -0.04170 34 2PY 0.07293 -0.05878 0.00335 -0.09906 0.02480 35 2PZ -0.02779 -0.00629 -0.03671 0.02479 0.04240 36 3S 0.94557 -2.05578 0.15833 -0.90698 -1.03172 37 3PX -0.59001 0.02892 1.12736 0.00488 -0.23687 38 3PY -0.77679 0.82641 0.12128 0.67789 0.44223 39 3PZ -0.48582 -0.37299 0.77673 0.03210 -0.13570 40 4XX -0.27120 -0.14353 -0.05598 0.03488 0.08834 41 4YY -0.01441 0.00567 0.00999 0.00631 -0.03617 42 4ZZ 0.24914 0.16677 0.10307 0.02039 0.00411 43 4XY -0.06863 -0.17264 -0.07570 0.14726 0.24662 44 4XZ 0.08152 -0.06185 0.02139 -0.11804 -0.18796 45 4YZ -0.14435 0.20184 0.05631 -0.00399 -0.09951 46 4 H 1S 0.00004 -0.14620 0.00028 -0.32499 0.03957 47 2S -0.00002 -0.04865 0.00034 -0.32425 0.10011 48 5 H 1S 0.00006 -0.12476 0.00016 -0.26382 -0.06734 49 2S -0.00004 -0.22677 0.00019 -0.47680 0.03014 50 6 H 1S 0.35622 0.15076 -0.12979 0.21287 0.23252 51 2S 0.55031 0.35672 -0.30327 0.27107 0.18488 52 7 H 1S -0.35613 0.15070 0.12975 0.21340 0.23213 53 2S -0.55014 0.35675 0.30288 0.27258 0.18283 54 8 O 1S -0.00259 -0.01743 0.03097 0.04474 -0.03615 55 2S 0.03236 -0.18340 0.57524 0.67976 -0.43240 56 2PX -0.06642 0.05629 -0.04704 0.06353 0.02741 57 2PY 0.01406 0.05209 0.07977 0.17573 0.06816 58 2PZ -0.09546 0.09979 -0.02726 0.04716 0.05981 59 3S 0.08049 0.78408 -1.69314 -2.14834 1.55963 60 3PX 0.38642 -0.51724 0.32497 -0.62438 -0.33154 61 3PY 0.15575 -0.16020 -0.31275 -1.11698 0.14572 62 3PZ 0.23733 -0.47640 0.19211 -0.52704 -0.34508 63 4XX 0.27147 -0.01288 0.22654 0.13773 -0.08211 64 4YY -0.13606 -0.14420 0.18164 0.24155 -0.28808 65 4ZZ -0.13578 0.01264 -0.01013 0.09954 0.06611 66 4XY -0.16041 -0.04312 -0.09734 0.06659 0.11552 67 4XZ 0.01986 -0.10952 0.11623 0.13318 -0.21271 68 4YZ 0.30938 0.08039 0.11971 0.09448 0.02059 69 9 O 1S 0.00261 -0.01748 -0.03101 0.04471 -0.03609 70 2S -0.03220 -0.18445 -0.57586 0.67955 -0.43192 71 2PX 0.06642 0.05640 0.04689 0.06345 0.02750 72 2PY 0.01398 -0.05192 0.07997 -0.17590 -0.06802 73 2PZ 0.09548 0.09996 0.02724 0.04719 0.05958 74 3S -0.08116 0.78716 1.69503 -2.14667 1.55668 75 3PX -0.38632 -0.51789 -0.32395 -0.62443 -0.33119 76 3PY 0.15603 0.15973 -0.31390 1.11702 -0.14516 77 3PZ -0.23736 -0.47693 -0.19162 -0.52684 -0.34475 78 4XX -0.27140 -0.01339 -0.22670 0.13765 -0.08179 79 4YY 0.13589 -0.14454 -0.18191 0.24137 -0.28769 80 4ZZ 0.13606 0.01276 0.01011 0.09961 0.06586 81 4XY -0.16052 0.04294 -0.09737 -0.06671 -0.11529 82 4XZ -0.01980 -0.10972 -0.11629 0.13345 -0.21319 83 4YZ 0.30931 -0.08014 0.11984 -0.09438 -0.02090 84 10 C 1S -0.00198 0.02244 -0.00225 0.01670 -0.01026 85 2S 0.04920 0.26837 -0.11621 0.24043 -0.05144 86 2PX 0.03504 0.02769 -0.07524 0.02939 -0.01330 87 2PY 0.00397 0.00150 -0.00452 -0.03007 0.09491 88 2PZ 0.01551 0.03271 0.04318 -0.09019 -0.03430 89 3S -0.29251 -1.17491 0.75913 -0.61994 0.39424 90 3PX -0.03372 0.01766 0.24313 -0.10265 0.08543 91 3PY -0.22931 0.42474 0.34445 0.05300 -0.34369 92 3PZ -0.16617 0.24907 -0.26215 0.33199 0.01753 93 4XX -0.00792 -0.00828 -0.03030 -0.00500 0.11754 94 4YY -0.00454 0.02583 0.01698 0.19352 -0.08456 95 4ZZ -0.00143 -0.02471 0.02667 -0.18164 -0.06132 96 4XY 0.01827 0.02639 0.01197 -0.01309 0.06970 97 4XZ 0.01664 0.14753 -0.08435 -0.06253 -0.01900 98 4YZ -0.03901 -0.09199 0.07768 -0.00626 0.30306 99 11 C 1S 0.00198 0.02254 0.00220 0.01647 -0.00980 100 2S -0.04903 0.26964 0.11546 0.23790 -0.04597 101 2PX -0.03498 0.02774 0.07511 0.02946 -0.01330 102 2PY 0.00394 -0.00150 -0.00448 0.03000 -0.09461 103 2PZ -0.01570 0.03252 -0.04305 -0.08998 -0.03475 104 3S 0.29312 -1.17884 -0.75662 -0.61156 0.37503 105 3PX 0.03342 0.01719 -0.24321 -0.10269 0.08552 106 3PY -0.22905 -0.42370 0.34479 -0.05459 0.34730 107 3PZ 0.16584 0.24902 0.26152 0.33130 0.01978 108 4XX 0.00797 -0.00832 0.03034 -0.00490 0.11754 109 4YY 0.00462 0.02563 -0.01733 0.19358 -0.08417 110 4ZZ 0.00128 -0.02441 -0.02636 -0.18193 -0.06147 111 4XY 0.01826 -0.02646 0.01172 0.01307 -0.06977 112 4XZ -0.01670 0.14768 0.08428 -0.06264 -0.01871 113 4YZ -0.03922 0.09214 0.07763 0.00650 -0.30263 114 12 C 1S -0.01978 -0.07338 0.01095 -0.01487 0.00961 115 2S -0.21491 -0.81252 0.22528 -0.18570 -0.03200 116 2PX -0.00250 -0.09379 0.04110 -0.00395 0.00929 117 2PY -0.01431 -0.03869 -0.02696 -0.01749 0.07577 118 2PZ 0.03660 0.02004 -0.12630 0.06292 -0.10455 119 3S 0.13394 2.79621 1.16831 0.82580 -0.03366 120 3PX 0.38316 0.61323 -0.39084 0.18900 -0.13453 121 3PY 0.45817 0.37279 -0.91016 -0.34831 -0.53252 122 3PZ -0.09062 -0.09265 0.17087 -0.06578 -0.20520 123 4XX -0.03564 -0.01980 0.18958 0.12011 0.06906 124 4YY -0.03577 -0.05624 0.00981 -0.07134 -0.04272 125 4ZZ 0.05531 -0.00237 -0.18684 -0.01219 0.01373 126 4XY -0.08688 0.15844 0.20941 0.05433 -0.06470 127 4XZ 0.00728 -0.05468 -0.00549 -0.11055 -0.00291 128 4YZ 0.05952 -0.12560 -0.15229 0.10031 -0.08777 129 13 C 1S -0.02301 0.00451 0.03623 0.00616 0.00562 130 2S -0.34179 -0.03932 0.72613 0.03713 0.02112 131 2PX -0.04848 -0.09222 0.16387 -0.00162 0.00212 132 2PY -0.02597 0.05670 0.00841 -0.07170 0.03077 133 2PZ -0.00889 -0.03778 0.02397 -0.05378 -0.03519 134 3S 1.71855 -0.48273 -3.44887 -0.20181 -0.35399 135 3PX 0.54384 -0.13481 -1.59145 -0.18172 -0.18435 136 3PY -0.75037 -0.34204 1.46210 0.15777 -0.03513 137 3PZ 0.57723 -0.01506 -1.55866 -0.06839 -0.07128 138 4XX 0.01984 -0.01317 -0.19787 -0.14571 -0.16367 139 4YY 0.01042 0.01889 -0.00561 -0.05458 0.06514 140 4ZZ -0.04233 0.02095 0.17471 0.22401 0.11210 141 4XY 0.01148 -0.18565 -0.00971 0.08100 -0.03106 142 4XZ -0.03303 0.08803 0.11128 -0.02179 -0.00251 143 4YZ -0.02417 0.00200 0.09541 -0.03725 -0.02952 144 14 C 1S 0.02300 0.00451 -0.03623 0.00608 0.00571 145 2S 0.34173 -0.03960 -0.72597 0.03581 0.02216 146 2PX 0.04849 -0.09242 -0.16369 -0.00172 0.00208 147 2PY -0.02599 -0.05669 0.00840 0.07175 -0.03074 148 2PZ 0.00887 -0.03780 -0.02387 -0.05371 -0.03529 149 3S -1.71826 -0.48287 3.44898 -0.19416 -0.36052 150 3PX -0.54379 -0.13467 1.59204 -0.17827 -0.18757 151 3PY -0.74971 0.34196 1.46041 -0.15454 0.03266 152 3PZ -0.57779 -0.01499 1.56027 -0.06511 -0.07419 153 4XX -0.01979 -0.01282 0.19782 -0.14562 -0.16373 154 4YY -0.01048 0.01878 0.00561 -0.05452 0.06497 155 4ZZ 0.04231 0.02072 -0.17475 0.22403 0.11214 156 4XY 0.01141 0.18557 -0.00983 -0.08092 0.03101 157 4XZ 0.03299 0.08813 -0.11135 -0.02219 -0.00205 158 4YZ -0.02429 -0.00192 0.09556 0.03705 0.02945 159 15 C 1S 0.01984 -0.07340 -0.01086 -0.01489 0.00964 160 2S 0.21566 -0.81314 -0.22412 -0.18598 -0.03172 161 2PX 0.00262 -0.09399 -0.04092 -0.00383 0.00907 162 2PY -0.01428 0.03855 -0.02706 0.01749 -0.07591 163 2PZ -0.03661 0.02001 0.12622 0.06335 -0.10528 164 3S -0.13642 2.79680 -1.17212 0.82497 -0.03545 165 3PX -0.38377 0.61319 0.38976 0.19055 -0.13589 166 3PY 0.45835 -0.37234 -0.91051 0.34624 0.53436 167 3PZ 0.09088 -0.09321 -0.17226 -0.06457 -0.20661 168 4XX 0.03560 -0.02011 -0.18942 0.11994 0.06921 169 4YY 0.03573 -0.05634 -0.00963 -0.07106 -0.04300 170 4ZZ -0.05516 -0.00199 0.18655 -0.01221 0.01371 171 4XY -0.08680 -0.15831 0.20978 -0.05372 0.06415 172 4XZ -0.00733 -0.05482 0.00587 -0.11074 -0.00243 173 4YZ 0.05954 0.12527 -0.15251 -0.10024 0.08741 174 16 H 1S -0.04458 0.09129 -0.09001 0.06179 0.01319 175 2S 0.16659 0.09720 0.00481 0.08155 -0.19705 176 17 H 1S -0.02294 0.17206 -0.00115 0.03549 0.01196 177 2S 0.00933 0.10352 -0.15694 -0.05291 -0.05625 178 18 H 1S -0.08645 -0.45667 0.03346 0.04402 0.13148 179 2S -0.19425 -0.45674 0.29008 0.05982 0.29260 180 19 H 1S 0.11150 -0.04547 -0.30907 -0.03879 -0.03702 181 2S 0.20442 0.07563 -0.65282 -0.06353 -0.00494 182 20 H 1S -0.11143 -0.04552 0.30933 -0.03806 -0.03771 183 2S -0.20437 0.07557 0.65293 -0.06206 -0.00626 184 21 H 1S 0.08686 -0.45651 -0.03310 0.04362 0.13205 185 2S 0.19456 -0.45658 -0.28976 0.05908 0.29348 186 22 H 1S 0.04450 0.09170 0.08985 0.06099 0.01468 187 2S -0.16628 0.09737 -0.00485 0.08098 -0.19582 188 23 H 1S 0.02292 0.17175 0.00078 0.03626 0.01046 189 2S -0.00954 0.10351 0.15693 -0.05233 -0.05727 131 132 133 134 135 V V V V V Eigenvalues -- 1.77201 1.77558 1.79563 1.85593 1.86281 1 1 C 1S -0.00008 -0.01184 -0.03091 -0.03415 0.00021 2 2S -0.00135 -0.20660 -0.51129 -0.29452 0.00227 3 2PX -0.00025 -0.04246 0.08909 0.06959 -0.00048 4 2PY -0.06184 0.00057 0.00014 0.00016 0.00955 5 2PZ -0.00062 -0.07744 -0.00971 0.01351 0.00001 6 3S 0.00833 1.20581 1.46369 0.96851 -0.00715 7 3PX -0.00154 -0.20351 -0.45041 -0.55655 0.00337 8 3PY -0.12072 0.00104 0.00045 0.00085 0.14107 9 3PZ -0.00036 -0.08968 -0.41697 -0.10203 0.00121 10 4XX -0.00074 -0.10004 0.13456 0.30892 -0.00178 11 4YY 0.00203 0.25562 0.00738 -0.48755 0.00229 12 4ZZ -0.00116 -0.13619 -0.13175 0.21353 -0.00072 13 4XY 0.13013 -0.00110 -0.00025 0.00004 0.02234 14 4XZ -0.00106 -0.09879 0.14019 0.23965 -0.00139 15 4YZ -0.06600 0.00065 0.00001 -0.00071 -0.14512 16 2 C 1S 0.00489 -0.00194 0.00639 0.02055 0.00845 17 2S 0.13351 -0.01520 0.01661 0.32899 0.12041 18 2PX -0.01861 -0.07163 0.04354 0.14762 -0.01914 19 2PY -0.08819 0.11993 -0.01686 0.02305 0.07403 20 2PZ 0.10278 -0.03991 -0.01546 0.21286 0.02729 21 3S -0.93144 -0.33798 0.17529 -0.36899 -0.78406 22 3PX -0.54609 0.10835 0.08702 -0.06592 0.07535 23 3PY 0.91499 -0.56051 0.25442 -0.00024 0.74002 24 3PZ -0.88263 0.27019 -0.09544 -0.16517 -0.28309 25 4XX 0.04297 0.03672 -0.01667 -0.08402 0.03750 26 4YY 0.01337 0.00447 0.04326 0.12545 -0.03087 27 4ZZ -0.11369 -0.05297 -0.04209 -0.05176 -0.00635 28 4XY 0.12075 -0.14242 0.05389 0.20939 -0.07194 29 4XZ 0.08402 -0.06069 0.15329 -0.24974 0.04852 30 4YZ 0.00212 -0.05329 -0.00489 0.28313 -0.06350 31 3 C 1S -0.00487 -0.00186 0.00637 0.02046 -0.00866 32 2S -0.13326 -0.01280 0.01668 0.32793 -0.12326 33 2PX 0.01743 -0.07193 0.04349 0.14783 0.01761 34 2PY -0.08998 -0.11837 0.01735 -0.02220 0.07439 35 2PZ -0.10346 -0.03808 -0.01517 0.21264 -0.02927 36 3S 0.92362 -0.35507 0.17411 -0.36127 0.78678 37 3PX 0.54720 0.09787 0.08515 -0.06734 -0.07515 38 3PY 0.92396 0.54382 -0.25616 0.00777 0.74013 39 3PZ 0.88673 0.25406 -0.09801 -0.16246 0.28483 40 4XX -0.04227 0.03756 -0.01673 -0.08443 -0.03673 41 4YY -0.01328 0.00464 0.04338 0.12603 0.02938 42 4ZZ 0.11274 -0.05501 -0.04242 -0.05193 0.00722 43 4XY 0.12362 0.14036 -0.05455 -0.21032 -0.06967 44 4XZ -0.08512 -0.05909 0.15364 -0.25046 -0.04648 45 4YZ 0.00271 0.05327 0.00478 -0.28374 -0.06063 46 4 H 1S -0.00054 -0.06821 -0.16026 -0.14485 0.00102 47 2S -0.00048 -0.09108 -0.06145 0.11129 -0.00042 48 5 H 1S -0.00028 -0.02373 0.00166 -0.27217 0.00113 49 2S -0.00107 -0.17700 -0.04603 -0.02638 0.00035 50 6 H 1S -0.11893 0.08126 -0.09202 0.28829 -0.13201 51 2S -0.54763 0.35492 -0.09533 -0.10494 -0.16224 52 7 H 1S 0.12044 0.07906 -0.09225 0.28968 0.12919 53 2S 0.55364 0.34486 -0.09701 -0.10341 0.16334 54 8 O 1S 0.01148 0.01511 0.02392 0.00749 -0.01053 55 2S 0.06002 0.29280 0.31510 0.21769 -0.09421 56 2PX 0.02083 -0.02660 0.01663 -0.03380 0.01624 57 2PY -0.06096 0.07346 -0.03757 0.05324 0.05442 58 2PZ -0.04473 0.01541 -0.01049 0.00982 0.01667 59 3S -0.55877 -0.82477 -1.13958 -0.54398 0.26405 60 3PX 0.03528 -0.16360 -0.01040 0.12639 0.01730 61 3PY -0.06269 -0.45226 -0.22478 -0.18806 -0.06135 62 3PZ 0.02105 -0.23893 0.04085 -0.00211 -0.05356 63 4XX 0.00276 0.03843 0.05498 -0.01847 0.03676 64 4YY 0.12601 0.05376 0.19866 0.09667 -0.24274 65 4ZZ -0.04438 0.09636 -0.06044 0.05823 0.11847 66 4XY -0.05013 0.08226 -0.12166 -0.04831 0.11724 67 4XZ -0.16258 0.09037 0.17054 -0.11512 -0.00199 68 4YZ -0.00485 0.06712 0.06599 -0.11002 0.01162 69 9 O 1S -0.01134 0.01532 0.02398 0.00761 0.01036 70 2S -0.05628 0.29417 0.31562 0.21881 0.09098 71 2PX -0.02127 -0.02630 0.01661 -0.03387 -0.01595 72 2PY -0.06211 -0.07245 0.03782 -0.05259 0.05486 73 2PZ 0.04506 0.01456 -0.01066 0.00969 -0.01667 74 3S 0.54916 -0.83558 -1.14212 -0.54735 -0.25456 75 3PX -0.03831 -0.16260 -0.01023 0.12613 -0.01854 76 3PY -0.05630 0.45359 0.22499 0.18735 -0.06420 77 3PZ -0.02541 -0.23818 0.04096 -0.00156 0.05338 78 4XX -0.00225 0.03861 0.05488 -0.01892 -0.03679 79 4YY -0.12569 0.05605 0.19961 0.09941 0.24118 80 4ZZ 0.04576 0.09555 -0.06076 0.05697 -0.11896 81 4XY -0.05152 -0.08135 0.12199 0.04979 0.11646 82 4XZ 0.16357 0.08755 0.16998 -0.11524 0.00251 83 4YZ -0.00613 -0.06710 -0.06582 0.11039 0.01104 84 10 C 1S 0.11805 -0.00421 0.01090 -0.00617 0.01914 85 2S 1.49076 -0.01762 0.23032 -0.11633 -0.01393 86 2PX 0.01703 0.04633 0.03210 0.01898 0.12889 87 2PY -0.05942 0.07688 0.22628 0.02106 -0.02944 88 2PZ -0.13055 0.08049 0.07425 0.02131 0.02298 89 3S -5.13805 0.24352 -0.74203 0.29926 -0.00122 90 3PX 0.06071 -0.30885 0.03714 -0.04473 -1.40572 91 3PY -0.89327 0.06175 -0.26905 -0.11004 0.15623 92 3PZ 0.62727 -0.20958 0.26290 -0.00293 0.06382 93 4XX 0.01258 -0.02517 0.12882 0.03844 -0.20157 94 4YY -0.03291 -0.21927 -0.19434 -0.02390 -0.05242 95 4ZZ 0.06264 0.25550 0.05578 -0.01144 0.27050 96 4XY 0.04911 0.08566 0.08523 0.00064 -0.21798 97 4XZ 0.13989 0.16158 -0.01470 -0.00411 0.08144 98 4YZ -0.12224 -0.19724 0.33792 0.00099 -0.09044 99 11 C 1S -0.11810 -0.00210 0.01132 -0.00632 -0.01910 100 2S -1.49008 0.00904 0.23609 -0.11589 0.01478 101 2PX -0.01602 0.04670 0.03193 0.01783 -0.12910 102 2PY -0.06228 -0.07587 -0.22619 -0.02129 -0.02899 103 2PZ 0.13224 0.07806 0.07349 0.02111 -0.02330 104 3S 5.13957 0.15171 -0.76231 0.29740 -0.00053 105 3PX -0.06585 -0.30839 0.04009 -0.03172 1.40644 106 3PY -0.89152 -0.04560 0.27222 0.11159 0.15474 107 3PZ -0.63073 -0.19824 0.26584 -0.00291 -0.06388 108 4XX -0.01204 -0.02504 0.12920 0.04033 0.20102 109 4YY 0.02774 -0.22012 -0.19381 -0.02344 0.05282 110 4ZZ -0.05795 0.25696 0.05495 -0.01392 -0.27038 111 4XY 0.04722 -0.08676 -0.08593 -0.00270 -0.21751 112 4XZ -0.13668 0.16399 -0.01421 -0.00485 -0.08147 113 4YZ -0.12090 0.19888 -0.33782 -0.00175 -0.08954 114 12 C 1S 0.00319 0.01190 -0.00707 0.00095 -0.01129 115 2S 0.00542 0.15164 -0.42513 -0.02381 0.04477 116 2PX -0.04296 -0.04667 -0.12652 -0.06802 0.05474 117 2PY 0.10036 -0.13802 0.11924 -0.04522 -0.03156 118 2PZ -0.13934 -0.04142 -0.17049 -0.01597 -0.00588 119 3S -0.44562 -0.50148 0.97286 0.03967 0.58514 120 3PX -0.53107 0.33715 0.12815 0.11554 -0.67206 121 3PY -0.42020 0.97978 -0.88897 -0.06826 -0.75134 122 3PZ -0.70742 0.01896 0.40351 -0.11204 -0.07022 123 4XX -0.00494 0.04040 -0.03533 0.09803 -0.00522 124 4YY 0.01212 -0.08743 0.01310 -0.07501 -0.13157 125 4ZZ -0.06480 0.07218 0.05427 0.03155 0.12850 126 4XY 0.07196 -0.18518 0.00339 -0.13126 0.32670 127 4XZ 0.17247 -0.00248 0.04951 -0.06471 -0.27174 128 4YZ 0.07807 -0.14587 -0.20915 -0.00516 0.15732 129 13 C 1S 0.01893 -0.00059 0.00092 0.00842 0.01254 130 2S 0.22471 -0.01993 -0.06819 0.00544 -0.08392 131 2PX -0.02468 0.08629 -0.03180 0.02229 -0.06475 132 2PY 0.00010 0.13921 0.02664 0.02091 0.08697 133 2PZ -0.01622 0.13935 -0.04258 0.04951 -0.07183 134 3S -1.53337 0.25659 -0.06190 -0.13917 -1.12809 135 3PX -0.78102 0.31877 -0.26197 -0.04701 -0.37627 136 3PY 0.34784 -0.45603 0.22721 -0.08413 0.41917 137 3PZ -0.69999 0.31408 -0.31748 -0.02673 -0.51170 138 4XX 0.01366 0.06667 -0.10113 -0.01201 -0.01173 139 4YY -0.01284 0.10911 0.15959 0.05038 -0.12384 140 4ZZ -0.05040 -0.18407 -0.06230 -0.00605 0.09935 141 4XY 0.03101 -0.03084 -0.07810 -0.01176 -0.03813 142 4XZ 0.11436 -0.25065 0.06104 -0.18922 0.02651 143 4YZ -0.00667 0.12373 -0.13544 0.01606 -0.00569 144 14 C 1S -0.01891 -0.00024 0.00096 0.00831 -0.01261 145 2S -0.22508 -0.01586 -0.06762 0.00619 0.08421 146 2PX 0.02613 0.08581 -0.03189 0.02287 0.06463 147 2PY -0.00274 -0.13934 -0.02649 -0.02013 0.08712 148 2PZ 0.01855 0.13888 -0.04262 0.05009 0.07150 149 3S 1.53609 0.22873 -0.06402 -0.12785 1.12871 150 3PX 0.78502 0.30482 -0.26369 -0.04309 0.37710 151 3PY 0.35450 0.44931 -0.22624 0.08881 0.41834 152 3PZ 0.70409 0.30183 -0.31864 -0.02110 0.51267 153 4XX -0.01316 0.06684 -0.10101 -0.01193 0.01216 154 4YY 0.01584 0.10902 0.15946 0.05153 0.12300 155 4ZZ 0.04673 -0.18505 -0.06241 -0.00695 -0.09918 156 4XY 0.03223 0.03052 0.07794 0.01156 -0.03823 157 4XZ -0.11846 -0.24855 0.06158 -0.18942 -0.02494 158 4YZ -0.00823 -0.12326 0.13572 -0.01603 -0.00540 159 15 C 1S -0.00298 0.01195 -0.00704 0.00107 0.01127 160 2S -0.00474 0.15185 -0.42500 -0.02400 -0.04400 161 2PX 0.04167 -0.04731 -0.12670 -0.06850 -0.05391 162 2PY 0.10194 0.13625 -0.11954 0.04503 -0.03188 163 2PZ 0.13751 -0.04381 -0.17098 -0.01582 0.00618 164 3S 0.44104 -0.50947 0.96888 0.03281 -0.58630 165 3PX 0.53686 0.32697 0.12721 0.12163 0.67019 166 3PY -0.43359 -0.97201 0.88852 0.06043 -0.75335 167 3PZ 0.70864 0.00551 0.40107 -0.11189 0.07002 168 4XX 0.00551 0.04045 -0.03541 0.09822 0.00442 169 4YY -0.01391 -0.08755 0.01312 -0.07398 0.13187 170 4ZZ 0.06664 0.07120 0.05406 0.03038 -0.12860 171 4XY 0.07555 0.18376 -0.00305 0.13425 0.32515 172 4XZ -0.17212 0.00082 0.05084 -0.06196 0.27250 173 4YZ 0.08209 0.14430 0.20899 0.00657 0.15736 174 16 H 1S 0.37838 -0.00074 0.03852 -0.01205 0.33223 175 2S 0.27097 0.16055 -0.00795 -0.11642 0.38857 176 17 H 1S -0.42988 -0.08691 0.03052 -0.04368 0.13417 177 2S -0.24927 -0.03233 0.00102 -0.04714 0.33694 178 18 H 1S 0.12506 -0.06841 0.08954 0.07503 0.18612 179 2S 0.24090 -0.38287 0.20588 0.02655 0.22335 180 19 H 1S -0.14262 0.32982 -0.20660 0.11225 -0.13524 181 2S -0.26568 0.17296 -0.14678 -0.01213 -0.19458 182 20 H 1S 0.14754 0.32722 -0.20679 0.11368 0.13447 183 2S 0.26813 0.16819 -0.14705 -0.00998 0.19503 184 21 H 1S -0.12568 -0.06612 0.08970 0.07331 -0.18713 185 2S -0.24620 -0.37834 0.20646 0.02423 -0.22377 186 22 H 1S -0.37818 0.00606 0.03940 -0.01508 -0.33231 187 2S -0.26875 0.16559 -0.00779 -0.11989 -0.38765 188 23 H 1S 0.42856 -0.09450 0.02854 -0.04496 -0.13372 189 2S 0.24847 -0.03655 -0.00054 -0.05029 -0.33641 136 137 138 139 140 V V V V V Eigenvalues -- 1.89942 1.91560 1.93142 1.96923 1.98780 1 1 C 1S 0.00000 0.00425 -0.00001 0.00728 -0.00001 2 2S -0.00013 -0.02692 -0.00019 0.06120 0.00000 3 2PX 0.00000 0.03246 0.00001 0.02102 -0.00001 4 2PY 0.01683 0.00025 -0.36055 -0.00013 -0.04156 5 2PZ -0.00004 -0.00648 -0.00004 0.00443 0.00002 6 3S 0.00051 -0.04040 0.00058 -0.39803 -0.00004 7 3PX -0.00001 -0.12007 -0.00025 0.12719 0.00021 8 3PY 0.08371 -0.00016 0.25670 0.00009 0.09389 9 3PZ -0.00006 0.07920 -0.00007 0.02949 -0.00026 10 4XX -0.00008 0.05017 0.00006 -0.04013 0.00017 11 4YY 0.00029 -0.01197 0.00001 0.06060 -0.00019 12 4ZZ -0.00020 -0.02433 -0.00005 -0.02102 0.00000 13 4XY -0.03462 0.00037 -0.56077 -0.00014 -0.10083 14 4XZ -0.00011 0.02327 -0.00004 -0.04315 0.00002 15 4YZ -0.01760 0.00026 -0.43944 -0.00022 -0.13822 16 2 C 1S -0.00529 0.00342 -0.00905 0.00209 0.02180 17 2S -0.13080 -0.13529 0.07473 0.03342 0.34342 18 2PX 0.00872 0.01810 0.07946 -0.07368 -0.03507 19 2PY 0.15618 0.01465 -0.05454 -0.05841 0.00256 20 2PZ -0.00041 -0.01833 0.05568 -0.03910 0.06235 21 3S -0.42589 0.14013 0.16347 -0.13769 -0.86982 22 3PX 0.04285 0.09559 -0.03525 0.04841 0.04956 23 3PY 1.04388 -0.03553 0.10038 0.05093 -0.17892 24 3PZ -0.52452 0.16832 0.03010 -0.07944 -0.33341 25 4XX 0.01658 0.06406 -0.04660 -0.01670 -0.00917 26 4YY -0.05684 0.02460 0.09197 -0.04840 0.01276 27 4ZZ 0.02638 -0.05910 -0.00807 0.06756 -0.02771 28 4XY -0.25340 0.01581 0.04372 0.06959 0.10609 29 4XZ 0.19590 -0.03142 -0.10236 0.15392 -0.02806 30 4YZ -0.03259 0.12211 0.02755 -0.06860 -0.04577 31 3 C 1S 0.00530 0.00342 0.00907 0.00202 -0.02181 32 2S 0.13062 -0.13510 -0.07458 0.03215 -0.34344 33 2PX -0.00884 0.01824 -0.07931 -0.07351 0.03534 34 2PY 0.15628 -0.01466 -0.05455 0.05845 0.00245 35 2PZ 0.00024 -0.01821 -0.05563 -0.03929 -0.06223 36 3S 0.42569 0.13909 -0.16343 -0.13334 0.87061 37 3PX -0.04268 0.09477 0.03522 0.04841 -0.04994 38 3PY 1.04387 0.03482 0.10020 -0.05000 -0.17950 39 3PZ 0.52525 0.16733 -0.03020 -0.07796 0.33311 40 4XX -0.01621 0.06393 0.04656 -0.01662 0.00904 41 4YY 0.05656 0.02477 -0.09184 -0.04847 -0.01241 42 4ZZ -0.02637 -0.05913 0.00803 0.06770 0.02746 43 4XY -0.25317 -0.01574 0.04368 -0.06936 0.10631 44 4XZ -0.19578 -0.03147 0.10216 0.15380 0.02763 45 4YZ -0.03250 -0.12213 0.02747 0.06834 -0.04565 46 4 H 1S -0.00005 0.01300 -0.00009 0.02397 -0.00015 47 2S -0.00006 0.07939 0.00003 0.01482 -0.00011 48 5 H 1S 0.00009 0.01428 -0.00007 0.05780 0.00005 49 2S -0.00010 -0.05461 -0.00002 0.06038 0.00011 50 6 H 1S -0.35437 0.11062 0.00038 -0.06106 0.11472 51 2S -0.38212 0.03453 -0.03902 -0.00701 0.02404 52 7 H 1S 0.35437 0.11043 -0.00038 -0.06119 -0.11496 53 2S 0.38235 0.03408 0.03892 -0.00675 -0.02430 54 8 O 1S -0.01212 0.00720 -0.02580 -0.00290 0.00148 55 2S 0.03447 0.03986 0.18846 -0.19311 -0.02288 56 2PX -0.01487 -0.00334 0.18539 0.06129 0.07437 57 2PY 0.19586 -0.01206 0.23636 -0.05188 -0.00448 58 2PZ 0.04065 -0.00397 0.17073 0.01843 -0.01952 59 3S 0.10927 -0.23357 0.04805 0.43632 -0.16348 60 3PX -0.00363 0.10581 -0.25215 -0.09343 0.03128 61 3PY -0.34801 -0.02666 -0.21555 0.16714 0.06436 62 3PZ -0.14969 0.04092 -0.23329 0.00717 0.12121 63 4XX 0.08252 0.06534 0.07020 -0.04288 0.02164 64 4YY -0.37608 0.01338 -0.17259 -0.06098 0.03778 65 4ZZ 0.24215 -0.03330 0.09353 0.01221 -0.04314 66 4XY 0.24532 0.01699 -0.19255 -0.04152 -0.05499 67 4XZ 0.14233 0.01279 -0.07084 0.04386 -0.11112 68 4YZ 0.12031 -0.01421 -0.14406 0.00022 -0.06704 69 9 O 1S 0.01214 0.00719 0.02582 -0.00290 -0.00151 70 2S -0.03444 0.04052 -0.18803 -0.19333 0.02328 71 2PX 0.01501 -0.00312 -0.18545 0.06109 -0.07460 72 2PY 0.19594 0.01164 0.23636 0.05200 -0.00459 73 2PZ -0.04054 -0.00376 -0.17074 0.01843 0.01930 74 3S -0.10984 -0.23489 -0.04910 0.43743 0.16319 75 3PX 0.00327 0.10579 0.25230 -0.09361 -0.03098 76 3PY -0.34784 0.02728 -0.21541 -0.16737 0.06433 77 3PZ 0.14934 0.04076 0.23330 0.00692 -0.12067 78 4XX -0.08239 0.06559 -0.07013 -0.04301 -0.02161 79 4YY 0.37602 0.01315 0.17286 -0.06103 -0.03765 80 4ZZ -0.24215 -0.03309 -0.09362 0.01223 0.04301 81 4XY 0.24543 -0.01678 -0.19248 0.04139 -0.05494 82 4XZ -0.14205 0.01288 0.07070 0.04413 0.11083 83 4YZ 0.12037 0.01429 -0.14402 -0.00038 -0.06726 84 10 C 1S 0.02081 0.03145 0.00475 -0.00042 0.00260 85 2S 0.29271 -0.10108 0.04831 -0.16107 0.10640 86 2PX -0.02455 -0.01052 -0.00470 -0.02055 0.04358 87 2PY 0.02593 -0.10294 -0.03474 -0.12192 0.10420 88 2PZ -0.03280 0.01253 0.02324 -0.03682 -0.05660 89 3S -0.86044 -0.34493 -0.32506 0.25234 -0.10819 90 3PX 0.33693 -0.15101 0.21913 -0.19641 -0.55205 91 3PY -0.30562 0.31207 0.06214 0.10217 -0.68759 92 3PZ 0.10439 0.00095 -0.05960 0.07233 0.21159 93 4XX 0.08367 -0.30415 0.02455 -0.01132 0.02459 94 4YY -0.00046 0.35023 -0.01827 0.22551 0.02498 95 4ZZ -0.09750 -0.04353 -0.00709 -0.20783 -0.07956 96 4XY 0.12249 0.19954 0.05705 0.15839 -0.02254 97 4XZ 0.04178 0.19946 0.03693 -0.09144 -0.13141 98 4YZ 0.07752 0.03617 -0.05703 -0.09526 0.27434 99 11 C 1S -0.02077 0.03147 -0.00470 -0.00047 -0.00260 100 2S -0.29240 -0.10074 -0.04853 -0.16153 -0.10614 101 2PX 0.02456 -0.01062 0.00467 -0.02068 -0.04357 102 2PY 0.02592 0.10289 -0.03458 0.12214 0.10398 103 2PZ 0.03283 0.01260 -0.02319 -0.03662 0.05671 104 3S 0.85906 -0.34580 0.32447 0.25362 0.10786 105 3PX -0.33718 -0.14976 -0.21914 -0.19519 0.55218 106 3PY -0.30599 -0.31155 0.06167 -0.10374 -0.68726 107 3PZ -0.10448 0.00044 0.05962 0.07174 -0.21225 108 4XX -0.08383 -0.30405 -0.02494 -0.01133 -0.02476 109 4YY 0.00044 0.35035 0.01877 0.22543 -0.02571 110 4ZZ 0.09766 -0.04378 0.00699 -0.20771 0.08045 111 4XY 0.12236 -0.19995 0.05690 -0.15817 -0.02262 112 4XZ -0.04142 0.19921 -0.03665 -0.09154 0.13171 113 4YZ 0.07742 -0.03594 -0.05713 0.09624 0.27406 114 12 C 1S 0.00016 0.00316 0.01050 -0.00568 -0.03542 115 2S -0.01995 -0.10869 0.11891 0.33860 -0.56145 116 2PX -0.01193 0.05772 -0.01329 -0.13482 -0.06301 117 2PY 0.10227 -0.00116 -0.03240 -0.18420 0.13465 118 2PZ -0.05632 0.00273 0.00404 -0.04179 -0.02399 119 3S -0.18009 -0.15444 -0.64963 -0.24978 1.77475 120 3PX 0.03675 0.25206 0.14107 0.29463 0.09123 121 3PY -0.15090 0.31700 0.17458 0.15531 0.17370 122 3PZ 0.11501 0.23714 0.01262 -0.08340 0.02636 123 4XX -0.07353 -0.08285 0.05849 0.12484 -0.23736 124 4YY 0.22347 -0.03088 -0.06680 0.02596 0.40901 125 4ZZ -0.14883 0.06192 0.00544 -0.09045 -0.10466 126 4XY -0.09192 -0.03194 -0.05139 -0.31138 0.18052 127 4XZ 0.11969 0.26573 0.06492 -0.09480 -0.15583 128 4YZ 0.03469 -0.00909 0.02356 0.04474 -0.08793 129 13 C 1S -0.00156 -0.01460 -0.00239 0.00232 0.00122 130 2S 0.01386 -0.36622 -0.05398 -0.05003 0.00565 131 2PX -0.00621 -0.04308 -0.01615 0.00542 0.03585 132 2PY 0.02531 0.10235 -0.05233 0.13467 0.20591 133 2PZ 0.01291 0.00703 -0.01640 -0.01087 0.03693 134 3S -0.05585 0.68172 0.42454 0.14346 -0.10200 135 3PX -0.03451 0.28078 0.24808 -0.11634 -0.43404 136 3PY 0.16804 -0.08341 0.00837 -0.14682 -0.40480 137 3PZ -0.18200 0.24056 0.28612 -0.04847 -0.43475 138 4XX 0.06190 -0.19761 -0.02030 -0.20950 0.08904 139 4YY 0.01664 0.22061 0.01399 0.22250 -0.04996 140 4ZZ -0.08063 -0.11756 0.00543 -0.00174 -0.01109 141 4XY -0.03974 0.07878 0.02589 -0.23765 -0.10710 142 4XZ 0.06168 0.15677 -0.02269 -0.11687 0.11556 143 4YZ -0.02414 0.18291 0.02881 -0.23719 -0.16987 144 14 C 1S 0.00154 -0.01459 0.00239 0.00231 -0.00123 145 2S -0.01416 -0.36597 0.05358 -0.04981 -0.00563 146 2PX 0.00616 -0.04306 0.01608 0.00544 -0.03581 147 2PY 0.02529 -0.10236 -0.05244 -0.13417 0.20622 148 2PZ -0.01290 0.00699 0.01638 -0.01098 -0.03672 149 3S 0.05676 0.68111 -0.42397 0.14414 0.10185 150 3PX 0.03486 0.28042 -0.24780 -0.11525 0.43426 151 3PY 0.16773 0.08290 0.00877 0.14592 -0.40568 152 3PZ 0.18239 0.24027 -0.28588 -0.04723 0.43463 153 4XX -0.06208 -0.19760 0.02008 -0.20965 -0.08875 154 4YY -0.01649 0.22103 -0.01377 0.22219 0.04984 155 4ZZ 0.08053 -0.11797 -0.00554 -0.00134 0.01088 156 4XY -0.03976 -0.07875 0.02568 0.23759 -0.10756 157 4XZ -0.06138 0.15676 0.02282 -0.11689 -0.11532 158 4YZ -0.02444 -0.18257 0.02846 0.23713 -0.17044 159 15 C 1S -0.00017 0.00315 -0.01049 -0.00558 0.03545 160 2S 0.01953 -0.10896 -0.11930 0.34005 0.56069 161 2PX 0.01204 0.05764 0.01334 -0.13464 0.06340 162 2PY 0.10216 0.00099 -0.03245 0.18461 0.13413 163 2PZ 0.05641 0.00267 -0.00409 -0.04162 0.02430 164 3S 0.18087 -0.15384 0.64988 -0.25425 -1.77459 165 3PX -0.03622 0.25246 -0.14074 0.29461 -0.09173 166 3PY -0.15127 -0.31721 0.17455 -0.15550 0.17422 167 3PZ -0.11455 0.23692 -0.01203 -0.08309 -0.02621 168 4XX 0.07329 -0.08285 -0.05859 0.12538 0.23724 169 4YY -0.22347 -0.03053 0.06664 0.02499 -0.40898 170 4ZZ 0.14897 0.06159 -0.00521 -0.09015 0.10461 171 4XY -0.09211 0.03196 -0.05127 0.31182 0.17961 172 4XZ -0.11952 0.26605 -0.06463 -0.09422 0.15628 173 4YZ 0.03433 0.00896 0.02363 -0.04450 -0.08855 174 16 H 1S -0.01181 0.30406 -0.06213 0.11393 0.14897 175 2S -0.06457 0.01640 0.08159 -0.02466 -0.00915 176 17 H 1S -0.13488 0.18490 -0.06153 -0.12260 0.11632 177 2S -0.09588 -0.03611 -0.10357 -0.07491 0.29578 178 18 H 1S -0.10144 0.00432 0.08136 0.04549 -0.57721 179 2S 0.12109 -0.14066 -0.02708 -0.02823 -0.09837 180 19 H 1S -0.09823 0.11301 0.06534 -0.16192 -0.22774 181 2S -0.05227 0.01470 0.06615 0.00823 -0.03967 182 20 H 1S 0.09823 0.11290 -0.06506 -0.16137 0.22814 183 2S 0.05226 0.01460 -0.06616 0.00832 0.03968 184 21 H 1S 0.10126 0.00398 -0.08126 0.04664 0.57716 185 2S -0.12144 -0.14057 0.02700 -0.02811 0.09850 186 22 H 1S 0.01209 0.30377 0.06250 0.11353 -0.14899 187 2S 0.06479 0.01622 -0.08165 -0.02475 0.00911 188 23 H 1S 0.13509 0.18463 0.06183 -0.12267 -0.11609 189 2S 0.09591 -0.03646 0.10361 -0.07554 -0.29574 141 142 143 144 145 V V V V V Eigenvalues -- 1.99395 2.00531 2.02756 2.03243 2.05750 1 1 C 1S -0.02944 -0.04190 -0.03795 -0.00009 0.00109 2 2S -0.07143 -0.17172 0.01535 0.00055 0.01822 3 2PX -0.04658 -0.11697 -0.10134 -0.00034 0.02123 4 2PY 0.00011 0.00002 0.00007 -0.01677 -0.00001 5 2PZ 0.02184 0.00028 -0.15517 -0.00052 0.00194 6 3S 0.35664 1.27324 1.12800 0.00201 -0.13881 7 3PX 0.34921 -0.75672 0.42987 0.00264 -0.09316 8 3PY -0.00008 0.00008 -0.00002 0.01289 -0.00003 9 3PZ -0.47639 0.50811 -0.50261 -0.00214 0.25060 10 4XX 0.11495 -0.31198 0.26259 0.00108 -0.12457 11 4YY -0.26399 -0.04642 -0.11489 -0.00045 0.02649 12 4ZZ 0.12384 0.37008 -0.11516 -0.00057 0.09019 13 4XY 0.00016 0.00000 0.00007 -0.00302 0.00006 14 4XZ -0.12847 -0.07572 -0.31757 -0.00124 -0.03081 15 4YZ 0.00016 -0.00005 0.00012 -0.06102 -0.00001 16 2 C 1S -0.01152 0.00034 0.00612 -0.01064 0.02041 17 2S 0.26148 0.18617 0.25619 -0.24219 0.28535 18 2PX 0.11820 0.01575 -0.04876 0.04568 -0.09278 19 2PY -0.07057 -0.22674 -0.21213 -0.00038 -0.02941 20 2PZ 0.02502 0.02347 0.04358 -0.01422 -0.00921 21 3S 0.56383 0.27425 -0.24877 0.48491 -0.86413 22 3PX -0.27399 -0.11832 0.22014 -0.35449 0.14748 23 3PY 0.79815 0.53429 0.14554 0.34062 -0.13402 24 3PZ -0.47125 -0.04755 0.00792 -0.05097 -0.32733 25 4XX -0.16084 0.12000 0.27658 0.10824 -0.13127 26 4YY 0.04454 -0.35596 -0.36418 -0.01349 0.04692 27 4ZZ 0.09044 0.29865 0.10801 -0.09310 0.02679 28 4XY -0.15815 -0.02656 0.09097 -0.03460 0.04364 29 4XZ -0.10189 -0.02088 0.10152 0.04818 0.30442 30 4YZ -0.42118 -0.02286 0.13013 0.00522 -0.03772 31 3 C 1S -0.01153 0.00035 0.00605 0.01066 0.02038 32 2S 0.26152 0.18643 0.25451 0.24383 0.28475 33 2PX 0.11819 0.01559 -0.04841 -0.04612 -0.09269 34 2PY 0.07071 0.22673 0.21203 0.00081 0.02947 35 2PZ 0.02515 0.02355 0.04354 0.01445 -0.00933 36 3S 0.56479 0.27304 -0.24613 -0.48679 -0.86167 37 3PX -0.27331 -0.11762 0.21738 0.35628 0.14830 38 3PY -0.79759 -0.53468 -0.14857 0.33994 0.13472 39 3PZ -0.47164 -0.04816 0.00716 0.05101 -0.32596 40 4XX -0.16081 0.11992 0.27727 -0.10664 -0.13123 41 4YY 0.04437 -0.35598 -0.36420 0.01147 0.04694 42 4ZZ 0.09057 0.29868 0.10735 0.09348 0.02687 43 4XY 0.15807 0.02652 -0.09064 -0.03514 -0.04366 44 4XZ -0.10177 -0.02057 0.10191 -0.04730 0.30422 45 4YZ 0.42111 0.02260 -0.13041 0.00451 0.03771 46 4 H 1S -0.28855 0.20533 -0.56655 -0.00216 0.11205 47 2S -0.23837 0.14090 -0.25696 -0.00110 0.08210 48 5 H 1S -0.05279 -0.64117 0.05366 0.00067 -0.10573 49 2S 0.22914 -0.24771 0.04521 0.00057 -0.04908 50 6 H 1S -0.59449 -0.10985 0.18475 -0.13359 -0.02499 51 2S -0.33416 -0.18942 -0.05764 -0.12246 0.08210 52 7 H 1S -0.59441 -0.10989 0.18364 0.13460 -0.02488 53 2S -0.33415 -0.18953 -0.05869 0.12216 0.08230 54 8 O 1S -0.02035 0.01467 0.02132 -0.00621 -0.00628 55 2S 0.30215 0.31617 0.17943 -0.09157 -0.27843 56 2PX -0.08745 -0.01186 0.24316 0.05111 0.08598 57 2PY 0.05580 0.03146 0.04432 0.04369 -0.02641 58 2PZ -0.16019 0.13287 0.06689 -0.02907 0.07417 59 3S -0.28024 -0.91034 -0.68585 0.22999 0.72671 60 3PX 0.01682 0.09325 -0.45716 -0.16956 -0.22995 61 3PY 0.12575 -0.21471 -0.29093 -0.06643 0.11814 62 3PZ 0.35273 -0.36529 -0.00127 0.01981 -0.17271 63 4XX -0.04896 0.10233 -0.01532 0.06857 -0.03563 64 4YY 0.10575 0.14744 0.01044 -0.12721 -0.07516 65 4ZZ -0.00979 -0.10006 0.12782 0.01055 -0.01700 66 4XY -0.15773 0.08148 -0.25607 0.07528 -0.00261 67 4XZ -0.17839 0.01488 0.00110 -0.11096 0.03803 68 4YZ 0.08297 -0.31934 0.06057 0.00510 -0.02974 69 9 O 1S -0.02037 0.01467 0.02127 0.00630 -0.00630 70 2S 0.30194 0.31647 0.17892 0.09205 -0.27883 71 2PX -0.08734 -0.01203 0.24350 -0.04930 0.08605 72 2PY -0.05581 -0.03152 -0.04476 0.04339 0.02638 73 2PZ -0.16013 0.13285 0.06667 0.02927 0.07423 74 3S -0.27939 -0.91087 -0.68461 -0.23212 0.72827 75 3PX 0.01654 0.09358 -0.45824 0.16605 -0.23041 76 3PY -0.12602 0.21491 0.29172 -0.06517 -0.11827 77 3PZ 0.35247 -0.36539 -0.00103 -0.01892 -0.17300 78 4XX -0.04901 0.10214 -0.01476 -0.06888 -0.03572 79 4YY 0.10570 0.14742 0.00938 0.12687 -0.07534 80 4ZZ -0.00980 -0.09973 0.12797 -0.00952 -0.01692 81 4XY 0.15796 -0.08148 0.25546 0.07727 0.00256 82 4XZ -0.17875 0.01491 0.00055 0.11073 0.03800 83 4YZ -0.08270 0.31938 -0.06079 0.00419 0.02976 84 10 C 1S -0.00784 0.00138 -0.00853 -0.01852 0.02134 85 2S -0.26331 -0.11111 0.05591 0.38458 -0.16846 86 2PX -0.05779 0.04657 -0.04295 -0.00276 0.02169 87 2PY -0.03668 -0.00071 0.02499 -0.01294 -0.00572 88 2PZ 0.04904 0.03590 -0.00922 -0.24412 0.12674 89 3S 0.43660 0.10816 0.13424 0.12041 -0.50352 90 3PX 0.17693 0.10423 -0.01871 -0.55110 0.05947 91 3PY -0.09410 -0.00899 -0.08047 0.05675 0.00150 92 3PZ -0.15042 -0.11609 -0.00746 0.45060 0.14844 93 4XX -0.02855 -0.09270 0.12366 0.04483 -0.14281 94 4YY 0.04889 0.05530 -0.11616 0.11466 0.15805 95 4ZZ -0.00015 0.02949 -0.00832 -0.20876 0.04219 96 4XY 0.04378 -0.16256 0.11187 -0.30900 0.05182 97 4XZ -0.07991 0.08882 -0.03416 -0.20199 -0.09368 98 4YZ 0.06708 0.07298 -0.05293 0.02401 0.17343 99 11 C 1S -0.00785 0.00145 -0.00869 0.01844 0.02131 100 2S -0.26311 -0.11122 0.05834 -0.38417 -0.16865 101 2PX -0.05777 0.04673 -0.04303 0.00234 0.02165 102 2PY 0.03661 0.00072 -0.02491 -0.01325 0.00560 103 2PZ 0.04895 0.03623 -0.01094 0.24393 0.12674 104 3S 0.43627 0.10645 0.13612 -0.11934 -0.50278 105 3PX 0.17641 0.10398 -0.02225 0.55077 0.05964 106 3PY 0.09432 0.00880 0.08014 0.05760 -0.00185 107 3PZ -0.14983 -0.11625 -0.00455 -0.45023 0.14829 108 4XX -0.02853 -0.09303 0.12407 -0.04404 -0.14276 109 4YY 0.04907 0.05517 -0.11539 -0.11541 0.15838 110 4ZZ -0.00038 0.03001 -0.00981 0.20873 0.04180 111 4XY -0.04346 0.16215 -0.10977 -0.31039 -0.05166 112 4XZ -0.08013 0.08951 -0.03574 0.20109 -0.09381 113 4YZ -0.06719 -0.07268 0.05258 0.02421 -0.17321 114 12 C 1S 0.01558 0.00905 -0.00036 0.02150 -0.02769 115 2S 0.02462 0.09608 -0.09287 -0.05750 -0.75018 116 2PX 0.01526 -0.04394 0.07479 -0.06510 -0.05484 117 2PY 0.05066 -0.01629 0.04097 0.04862 0.12223 118 2PZ -0.00149 -0.08148 0.09081 -0.18012 -0.02805 119 3S -0.40707 -0.32100 -0.04670 0.04657 2.04306 120 3PX -0.24497 -0.11177 0.02043 -0.22929 -0.07216 121 3PY -0.35673 -0.03451 0.06312 -0.62321 -1.15643 122 3PZ -0.00777 0.20726 -0.21412 0.59012 -0.18863 123 4XX 0.04397 -0.07030 0.02496 -0.08747 0.05272 124 4YY -0.01243 0.01266 0.04202 -0.14494 -0.19802 125 4ZZ -0.01076 0.08737 -0.07881 0.26425 0.21879 126 4XY -0.09090 0.02308 -0.09313 -0.03668 -0.02444 127 4XZ 0.07454 -0.01280 0.08435 -0.02612 -0.08498 128 4YZ 0.05279 -0.07066 0.10151 -0.33084 0.03273 129 13 C 1S 0.00575 -0.00134 -0.00908 0.00809 0.03542 130 2S 0.01453 -0.00719 -0.14836 0.50187 0.26405 131 2PX 0.01023 -0.00325 -0.02247 0.12976 0.00855 132 2PY 0.00190 0.02223 -0.00331 -0.11118 -0.16717 133 2PZ -0.00458 0.00902 0.02406 0.11758 0.06481 134 3S -0.17833 0.12195 0.13866 -1.61252 -1.27857 135 3PX -0.03722 0.00431 0.17404 -0.45733 -0.49076 136 3PY 0.01946 0.02948 -0.06321 0.89050 0.10372 137 3PZ -0.01724 -0.08403 0.12420 -0.56172 -0.43497 138 4XX -0.02959 0.00961 0.06016 -0.00683 0.07219 139 4YY 0.06473 0.05186 -0.05686 0.12182 -0.12254 140 4ZZ -0.05135 -0.07346 -0.00338 -0.12232 0.15345 141 4XY 0.07497 -0.08258 0.10259 0.11567 0.11545 142 4XZ -0.02924 -0.03387 0.02891 -0.11835 -0.34466 143 4YZ 0.07406 -0.05739 0.13201 -0.01833 0.20117 144 14 C 1S 0.00574 -0.00135 -0.00902 -0.00813 0.03542 145 2S 0.01461 -0.00810 -0.14477 -0.50267 0.26397 146 2PX 0.01032 -0.00357 -0.02153 -0.12989 0.00859 147 2PY -0.00199 -0.02240 0.00407 -0.11099 0.16714 148 2PZ -0.00451 0.00874 0.02494 -0.11754 0.06499 149 3S -0.17816 0.12334 0.12730 1.61264 -1.27794 150 3PX -0.03733 0.00469 0.17085 0.45853 -0.49058 151 3PY -0.01912 -0.02794 0.05657 0.89041 -0.10351 152 3PZ -0.01736 -0.08359 0.12025 0.56341 -0.43493 153 4XX -0.02951 0.00970 0.06002 0.00727 0.07203 154 4YY 0.06491 0.05147 -0.05572 -0.12228 -0.12216 155 4ZZ -0.05157 -0.07320 -0.00441 0.12238 0.15324 156 4XY -0.07490 0.08276 -0.10346 0.11469 -0.11528 157 4XZ -0.02936 -0.03360 0.02791 0.11860 -0.34486 158 4YZ -0.07377 0.05747 -0.13192 -0.01955 -0.20133 159 15 C 1S 0.01558 0.00901 -0.00021 -0.02153 -0.02767 160 2S 0.02439 0.09625 -0.09332 0.05678 -0.74988 161 2PX 0.01518 -0.04375 0.07431 0.06569 -0.05488 162 2PY -0.05076 0.01645 -0.04143 0.04815 -0.12216 163 2PZ -0.00155 -0.08113 0.08945 0.18093 -0.02821 164 3S -0.40685 -0.32116 -0.04596 -0.04605 2.04218 165 3PX -0.24494 -0.11253 0.01912 0.22935 -0.07166 166 3PY 0.35671 0.03442 -0.05851 -0.62291 1.15647 167 3PZ -0.00752 0.20559 -0.20959 -0.59266 -0.18712 168 4XX 0.04382 -0.07008 0.02433 0.08788 0.05260 169 4YY -0.01223 0.01250 0.04121 0.14576 -0.19801 170 4ZZ -0.01074 0.08719 -0.07714 -0.26561 0.21889 171 4XY 0.09076 -0.02320 0.09341 -0.03581 0.02435 172 4XZ 0.07441 -0.01281 0.08424 0.02652 -0.08494 173 4YZ -0.05260 0.06985 -0.09905 -0.33129 -0.03308 174 16 H 1S 0.01361 -0.07601 -0.01637 0.04790 0.17566 175 2S -0.15290 -0.06571 0.01047 0.12496 -0.04670 176 17 H 1S -0.04001 0.14979 -0.12272 0.13537 0.04986 177 2S 0.05042 -0.00706 0.03212 0.17442 0.03263 178 18 H 1S 0.17279 0.04705 -0.01054 0.23102 0.16110 179 2S 0.15722 0.03270 -0.06555 0.19687 0.23876 180 19 H 1S 0.08827 -0.05696 0.11039 0.05356 0.25941 181 2S -0.00657 -0.03018 0.03605 -0.27038 -0.18665 182 20 H 1S 0.08822 -0.05703 0.11075 -0.05269 0.25938 183 2S -0.00655 -0.02986 0.03412 0.27071 -0.18671 184 21 H 1S 0.17256 0.04715 -0.00904 -0.23113 0.16117 185 2S 0.15724 0.03274 -0.06415 -0.19721 0.23879 186 22 H 1S 0.01377 -0.07579 -0.01619 -0.04771 0.17557 187 2S -0.15275 -0.06551 0.01126 -0.12496 -0.04676 188 23 H 1S -0.03992 0.14951 -0.12169 -0.13664 0.04992 189 2S 0.05068 -0.00709 0.03327 -0.17426 0.03257 146 147 148 149 150 V V V V V Eigenvalues -- 2.10422 2.12861 2.15875 2.16383 2.21801 1 1 C 1S 0.00804 -0.00164 -0.00001 0.01045 0.00001 2 2S 0.00401 -0.09003 -0.00118 0.59361 0.00027 3 2PX 0.03347 0.08964 0.00032 -0.13408 -0.00003 4 2PY -0.00003 0.00001 0.05346 0.00016 -0.01356 5 2PZ 0.01619 0.00438 0.00016 -0.07322 -0.00001 6 3S -0.19023 0.19486 0.00111 -0.71860 -0.00058 7 3PX -0.29108 -0.73691 -0.00155 0.77849 0.00043 8 3PY 0.00004 0.00001 -0.09034 -0.00028 -0.00338 9 3PZ 0.47294 0.80977 -0.00048 0.25554 0.00010 10 4XX -0.11275 -0.11119 -0.00044 0.19931 0.00010 11 4YY 0.03541 -0.12391 0.00073 -0.32533 -0.00018 12 4ZZ 0.09451 0.28534 -0.00021 0.08295 0.00005 13 4XY 0.00003 0.00001 0.13648 0.00013 0.41655 14 4XZ -0.04013 -0.26970 0.00135 -0.60222 -0.00024 15 4YZ -0.00006 -0.00004 0.00210 0.00023 -0.49161 16 2 C 1S 0.01379 -0.00616 0.00170 -0.03269 0.01140 17 2S 0.15091 -0.23922 -0.11888 -0.53980 0.17149 18 2PX -0.08322 0.01254 0.18549 0.00405 -0.02561 19 2PY 0.03845 0.14982 0.02326 0.21511 0.06543 20 2PZ -0.04782 -0.04779 0.04701 -0.06980 0.04171 21 3S -0.54649 0.04257 0.13823 0.70956 -0.96659 22 3PX 0.27363 0.14673 -0.57222 0.26557 -0.16749 23 3PY -0.19728 -0.35041 0.63334 -0.37863 0.51212 24 3PZ -0.03309 0.19309 -0.02705 0.41677 -0.38446 25 4XX -0.08783 -0.12907 0.04960 0.12913 0.04980 26 4YY 0.08159 0.14887 -0.02252 0.21136 -0.05389 27 4ZZ -0.01886 -0.01929 0.06455 -0.36914 -0.01682 28 4XY 0.03967 0.05880 -0.04617 0.00886 0.20586 29 4XZ 0.11888 0.07397 -0.44020 0.14613 -0.05654 30 4YZ -0.04804 -0.01887 -0.03871 0.00998 -0.28652 31 3 C 1S 0.01379 -0.00621 -0.00152 -0.03268 -0.01144 32 2S 0.15074 -0.23977 0.12137 -0.53904 -0.17235 33 2PX -0.08310 0.01254 -0.18564 0.00320 0.02563 34 2PY -0.03843 -0.14973 0.02410 -0.21503 0.06517 35 2PZ -0.04784 -0.04792 -0.04677 -0.07003 -0.04173 36 3S -0.54619 0.04517 -0.14279 0.70739 0.96783 37 3PX 0.27331 0.14696 0.57149 0.26747 0.16751 38 3PY 0.19705 0.35132 0.63250 0.38060 0.51235 39 3PZ -0.03305 0.19424 0.02544 0.41638 0.38533 40 4XX -0.08782 -0.12909 -0.05045 0.12895 -0.04977 41 4YY 0.08153 0.14892 0.02184 0.21142 0.05435 42 4ZZ -0.01875 -0.01932 -0.06287 -0.36944 0.01634 43 4XY -0.03961 -0.05880 -0.04638 -0.00936 0.20599 44 4XZ 0.11866 0.07398 0.43979 0.14809 0.05660 45 4YZ 0.04796 0.01891 -0.03874 -0.00960 -0.28669 46 4 H 1S 0.18351 0.14039 0.00088 -0.38155 -0.00015 47 2S 0.19473 0.42103 0.00014 -0.05933 -0.00003 48 5 H 1S -0.18576 -0.53959 0.00027 -0.08074 -0.00001 49 2S -0.14611 -0.16860 -0.00005 0.01669 0.00004 50 6 H 1S 0.00332 0.01452 -0.10203 0.05529 -0.12834 51 2S 0.18615 0.13520 -0.23869 0.17208 -0.13335 52 7 H 1S 0.00332 0.01454 0.10206 0.05564 0.12850 53 2S 0.18593 0.13546 0.23825 0.17291 0.13346 54 8 O 1S -0.00317 -0.00188 0.01275 -0.00858 0.00399 55 2S -0.11734 0.13385 -0.29685 0.24964 0.08532 56 2PX 0.01559 -0.01567 0.12956 0.08929 -0.03700 57 2PY -0.00757 0.04959 -0.09496 0.13329 0.02035 58 2PZ 0.03260 0.08494 0.09582 0.05239 0.07405 59 3S 0.28189 -0.33321 0.28013 -0.33525 -0.35254 60 3PX -0.02274 0.19156 -0.22187 0.07689 0.22867 61 3PY 0.03650 -0.14864 0.04833 -0.15412 -0.12467 62 3PZ -0.11123 -0.24607 -0.14364 0.14347 -0.18232 63 4XX 0.16005 0.12632 0.04733 0.15576 0.14825 64 4YY -0.02675 0.04960 -0.08859 -0.01185 -0.00017 65 4ZZ -0.18352 -0.14578 -0.02015 -0.12185 -0.12375 66 4XY 0.08149 0.17364 0.06861 -0.05473 0.26482 67 4XZ -0.01595 -0.02005 0.16170 -0.06499 0.06004 68 4YZ -0.08136 -0.18187 -0.04653 -0.01574 -0.26182 69 9 O 1S -0.00317 -0.00189 -0.01271 -0.00863 -0.00402 70 2S -0.11742 0.13384 0.29522 0.25108 -0.08506 71 2PX 0.01564 -0.01572 -0.12985 0.08870 0.03700 72 2PY 0.00764 -0.04962 -0.09433 -0.13373 0.02023 73 2PZ 0.03264 0.08491 -0.09603 0.05198 -0.07401 74 3S 0.28192 -0.33269 -0.27738 -0.33718 0.35234 75 3PX -0.02287 0.19139 0.22121 0.07815 -0.22833 76 3PY -0.03657 0.14856 0.04750 0.15444 -0.12466 77 3PZ -0.11126 -0.24614 0.14294 0.14413 0.18248 78 4XX 0.15997 0.12628 -0.04807 0.15570 -0.14835 79 4YY -0.02673 0.04957 0.08844 -0.01142 0.00020 80 4ZZ -0.18350 -0.14571 0.02081 -0.12191 0.12376 81 4XY -0.08146 -0.17357 0.06838 0.05482 0.26493 82 4XZ -0.01591 -0.02012 -0.16138 -0.06572 -0.05992 83 4YZ 0.08135 0.18189 -0.04663 0.01582 -0.26194 84 10 C 1S 0.00842 -0.00967 -0.00532 0.01296 0.00560 85 2S 0.31211 0.31491 -0.02992 -0.04719 -0.07105 86 2PX 0.00635 -0.00879 0.01280 0.03206 -0.04007 87 2PY 0.09507 0.12955 -0.05832 -0.05752 -0.00468 88 2PZ -0.02168 -0.09973 -0.04756 0.01624 0.04644 89 3S -0.46036 -0.08441 0.36029 -0.15271 0.00793 90 3PX 0.27242 -0.49331 -0.28851 0.04448 0.21827 91 3PY -0.17109 -0.18613 0.11831 0.16750 -0.05811 92 3PZ 0.36405 0.33806 0.15693 -0.09188 -0.01719 93 4XX 0.42082 -0.03151 0.22585 -0.05678 0.04901 94 4YY -0.09316 -0.19642 -0.05422 0.11130 -0.00470 95 4ZZ -0.32365 0.15923 -0.14571 -0.01827 -0.01257 96 4XY -0.13485 0.36691 0.09733 -0.15575 0.09533 97 4XZ 0.06214 -0.17996 0.00552 0.03397 -0.12956 98 4YZ -0.06119 -0.08847 -0.14689 -0.00871 0.06501 99 11 C 1S 0.00844 -0.00969 0.00529 0.01297 -0.00558 100 2S 0.31239 0.31505 0.03039 -0.04702 0.07087 101 2PX 0.00634 -0.00873 -0.01295 0.03195 0.04008 102 2PY -0.09498 -0.12949 -0.05869 0.05723 -0.00449 103 2PZ -0.02185 -0.09990 0.04751 0.01648 -0.04645 104 3S -0.46093 -0.08452 -0.36077 -0.15384 -0.00777 105 3PX 0.27227 -0.49405 0.28849 0.04600 -0.21828 106 3PY 0.17074 0.18572 0.11902 -0.16694 -0.05836 107 3PZ 0.36467 0.33820 -0.15588 -0.09295 0.01682 108 4XX 0.42096 -0.03177 -0.22530 -0.05775 -0.04918 109 4YY -0.09334 -0.19638 0.05391 0.11154 0.00481 110 4ZZ -0.32361 0.15937 0.14534 -0.01768 0.01270 111 4XY 0.13466 -0.36662 0.09673 0.15610 0.09539 112 4XZ 0.06238 -0.18040 -0.00579 0.03403 0.12966 113 4YZ 0.06159 0.08810 -0.14687 0.00817 0.06500 114 12 C 1S -0.02261 -0.00287 0.01334 0.00062 0.00116 115 2S -0.28812 -0.12893 -0.05161 0.25190 -0.04541 116 2PX 0.09222 -0.00848 0.03189 -0.01134 0.00956 117 2PY 0.00342 0.03955 0.10886 -0.08000 -0.02209 118 2PZ 0.20428 0.02862 -0.08211 -0.04462 0.01046 119 3S 0.80618 0.14068 -0.19319 -0.23082 -0.02642 120 3PX 0.02167 0.44014 -0.47279 -0.16172 0.13143 121 3PY -0.36505 0.16668 -0.46278 0.19011 0.14488 122 3PZ -0.12244 -0.07140 0.31373 0.14518 0.06046 123 4XX 0.24521 -0.01320 -0.19242 -0.07295 0.20231 124 4YY -0.15391 0.11692 0.04091 -0.06903 -0.10886 125 4ZZ -0.07724 -0.14218 0.15623 0.11124 -0.09136 126 4XY -0.00849 -0.09981 0.22889 0.14985 -0.01270 127 4XZ 0.02496 0.08066 0.17314 -0.10402 -0.01007 128 4YZ 0.05483 0.06562 0.00794 -0.08173 0.00041 129 13 C 1S -0.00797 -0.00608 0.00176 -0.00045 -0.00472 130 2S -0.44344 0.00479 -0.07874 0.06308 0.04797 131 2PX -0.05482 -0.00767 -0.09601 0.02395 0.02569 132 2PY 0.12801 -0.03915 0.01396 0.01506 -0.06590 133 2PZ -0.04899 0.00105 -0.06799 0.00105 -0.01316 134 3S 0.00145 0.28470 -0.39800 0.04456 0.13848 135 3PX 0.15811 0.05339 -0.07450 -0.03398 0.20492 136 3PY -0.26953 0.14639 0.31062 -0.01688 0.00554 137 3PZ 0.13300 0.14782 -0.12702 -0.09083 0.00799 138 4XX -0.04263 -0.03909 -0.08192 -0.01284 0.13524 139 4YY 0.25991 -0.11094 -0.06681 0.04011 0.04826 140 4ZZ -0.24210 0.17220 0.08209 -0.05705 -0.20546 141 4XY 0.21010 0.01470 0.12393 -0.07803 -0.14215 142 4XZ 0.01145 0.15257 0.17632 -0.05098 -0.00400 143 4YZ 0.11717 0.02501 -0.08628 -0.09789 0.22670 144 14 C 1S -0.00796 -0.00608 -0.00175 -0.00046 0.00472 145 2S -0.44350 0.00483 0.07823 0.06371 -0.04788 146 2PX -0.05495 -0.00760 0.09583 0.02442 -0.02569 147 2PY -0.12795 0.03912 0.01386 -0.01490 -0.06591 148 2PZ -0.04918 0.00111 0.06796 0.00135 0.01305 149 3S 0.00086 0.28495 0.39720 0.04519 -0.13834 150 3PX 0.15798 0.05336 0.07451 -0.03398 -0.20475 151 3PY 0.26907 -0.14611 0.31066 0.01779 0.00573 152 3PZ 0.13306 0.14771 0.12767 -0.09070 -0.00797 153 4XX -0.04283 -0.03911 0.08178 -0.01238 -0.13510 154 4YY 0.26014 -0.11087 0.06699 0.04030 -0.04862 155 4ZZ -0.24220 0.17218 -0.08198 -0.05746 0.20565 156 4XY -0.21011 -0.01484 0.12366 0.07870 -0.14201 157 4XZ 0.01137 0.15257 -0.17615 -0.05167 0.00398 158 4YZ -0.11660 -0.02532 -0.08664 0.09742 0.22666 159 15 C 1S -0.02261 -0.00286 -0.01341 0.00056 -0.00114 160 2S -0.28824 -0.12870 0.04996 0.25192 0.04605 161 2PX 0.09225 -0.00842 -0.03179 -0.01148 -0.00955 162 2PY -0.00375 -0.03958 0.10849 0.08054 -0.02196 163 2PZ 0.20417 0.02860 0.08252 -0.04421 -0.01051 164 3S 0.80612 0.14032 0.19660 -0.22907 0.02526 165 3PX 0.02143 0.43959 0.47377 -0.15952 -0.13188 166 3PY 0.36568 -0.16693 -0.46121 -0.19181 0.14427 167 3PZ -0.12205 -0.07157 -0.31487 0.14383 -0.06018 168 4XX 0.24510 -0.01332 0.19290 -0.07198 -0.20228 169 4YY -0.15385 0.11710 -0.04094 -0.06945 0.10868 170 4ZZ -0.07724 -0.14226 -0.15657 0.11066 0.09141 171 4XY 0.00815 0.09973 0.22959 -0.14872 -0.01291 172 4XZ 0.02513 0.08074 -0.17252 -0.10488 0.01002 173 4YZ -0.05494 -0.06514 0.00767 0.08165 0.00069 174 16 H 1S -0.27865 0.32518 -0.06771 -0.07065 -0.00948 175 2S -0.07056 -0.06129 0.05221 0.15579 -0.05480 176 17 H 1S 0.05075 -0.35375 0.15679 0.13095 0.05127 177 2S 0.03544 -0.17020 0.03832 0.01916 -0.08117 178 18 H 1S 0.10837 -0.12932 0.07821 0.01441 0.03988 179 2S 0.02990 -0.12276 0.22495 -0.02256 -0.11038 180 19 H 1S 0.21334 -0.08247 -0.11089 -0.05976 0.07921 181 2S 0.04743 0.03332 -0.05283 -0.03302 0.00979 182 20 H 1S 0.21324 -0.08248 0.11136 -0.05923 -0.07934 183 2S 0.04735 0.03341 0.05296 -0.03299 -0.00969 184 21 H 1S 0.10848 -0.12940 -0.07831 0.01418 -0.03985 185 2S 0.03014 -0.12271 -0.22480 -0.02355 0.11029 186 22 H 1S -0.27866 0.32532 0.06799 -0.07040 0.00945 187 2S -0.07055 -0.06111 -0.05286 0.15556 0.05504 188 23 H 1S 0.05084 -0.35367 -0.15740 0.13024 -0.05111 189 2S 0.03544 -0.17010 -0.03832 0.01889 0.08118 151 152 153 154 155 V V V V V Eigenvalues -- 2.24010 2.25826 2.27018 2.30439 2.31426 1 1 C 1S -0.00959 0.00556 0.00000 0.00001 0.00001 2 2S -0.16184 0.09058 0.00001 0.00029 0.00011 3 2PX 0.00256 0.00026 -0.00001 -0.00004 -0.00001 4 2PY 0.00003 -0.00003 -0.00457 0.00973 0.03642 5 2PZ -0.00143 0.00245 0.00001 0.00000 0.00001 6 3S 0.38682 -0.22448 0.00003 -0.00057 -0.00027 7 3PX -0.32395 0.11958 0.00004 0.00043 0.00011 8 3PY 0.00001 0.00000 -0.00689 -0.05129 -0.05232 9 3PZ -0.03511 0.15616 -0.00004 -0.00007 0.00003 10 4XX 0.29869 -0.12544 -0.00006 -0.00030 -0.00016 11 4YY 0.09777 -0.09026 -0.00001 -0.00015 -0.00008 12 4ZZ -0.39325 0.21769 0.00005 0.00039 0.00022 13 4XY 0.00012 0.00000 -0.14354 0.00858 -0.15759 14 4XZ 0.16870 -0.11096 0.00000 -0.00006 0.00000 15 4YZ -0.00005 -0.00004 0.17260 0.09567 0.21591 16 2 C 1S 0.01439 -0.00340 -0.01027 0.01603 -0.01962 17 2S 0.27658 -0.26470 -0.18034 0.80362 -0.24284 18 2PX 0.04871 0.02152 -0.04820 0.11234 -0.00182 19 2PY -0.08558 0.08508 -0.02289 0.00426 -0.00422 20 2PZ 0.02336 -0.03594 -0.09152 0.23264 -0.02721 21 3S -0.40414 0.22127 0.65382 -2.59695 1.45112 22 3PX -0.06495 -0.03909 0.34855 -0.80946 0.31139 23 3PY 0.09054 -0.12159 -0.28201 1.50897 -0.45535 24 3PZ -0.39127 0.10043 0.61253 -1.31930 0.79496 25 4XX 0.26597 -0.14336 -0.04069 -0.24909 -0.00446 26 4YY -0.07983 0.14136 0.00950 0.03572 0.01466 27 4ZZ -0.19890 0.03602 0.02344 0.08104 0.02513 28 4XY 0.08552 -0.02736 -0.00167 -0.08518 0.03537 29 4XZ -0.06739 0.08605 0.10100 -0.21244 -0.11890 30 4YZ -0.17029 0.00780 0.04139 0.03290 -0.02214 31 3 C 1S 0.01441 -0.00337 0.01027 -0.01603 0.01961 32 2S 0.27664 -0.26389 0.18042 -0.80430 0.24255 33 2PX 0.04863 0.02156 0.04819 -0.11228 0.00186 34 2PY 0.08557 -0.08514 -0.02287 0.00410 -0.00431 35 2PZ 0.02332 -0.03576 0.09157 -0.23272 0.02720 36 3S -0.40497 0.21838 -0.65371 2.59730 -1.45095 37 3PX -0.06427 -0.03956 -0.34847 0.80962 -0.31123 38 3PY -0.09050 0.12033 -0.28191 1.50900 -0.45479 39 3PZ -0.39152 0.09928 -0.61276 1.32060 -0.79496 40 4XX 0.26600 -0.14366 0.04077 0.24864 0.00429 41 4YY -0.07995 0.14133 -0.00960 -0.03542 -0.01456 42 4ZZ -0.19883 0.03628 -0.02340 -0.08070 -0.02499 43 4XY -0.08547 0.02727 -0.00170 -0.08515 0.03524 44 4XZ -0.06706 0.08586 -0.10100 0.21267 0.11898 45 4YZ 0.17026 -0.00770 0.04141 0.03263 -0.02219 46 4 H 1S -0.02202 0.01274 0.00002 0.00005 0.00007 47 2S 0.08748 0.00436 -0.00004 -0.00014 -0.00004 48 5 H 1S 0.17656 -0.12092 -0.00002 -0.00012 -0.00009 49 2S -0.13340 -0.03351 0.00002 0.00020 0.00008 50 6 H 1S -0.02592 -0.06467 0.07427 -0.18420 0.05393 51 2S -0.12414 0.03223 0.23780 -0.55358 0.16275 52 7 H 1S -0.02585 -0.06477 -0.07428 0.18432 -0.05388 53 2S -0.12417 0.03180 -0.23796 0.55382 -0.16268 54 8 O 1S 0.00720 -0.00892 -0.00756 0.02663 -0.00229 55 2S -0.08609 0.08159 0.00224 -0.09928 -0.22583 56 2PX -0.00902 -0.02980 -0.02593 0.14059 0.05389 57 2PY -0.03743 0.01670 0.01970 -0.07539 -0.01636 58 2PZ -0.01188 0.02985 -0.03900 0.06525 -0.00606 59 3S 0.14242 -0.01769 0.34027 -0.72925 0.74993 60 3PX -0.12999 0.13758 -0.10990 0.00599 -0.31838 61 3PY 0.00943 0.03528 0.02842 -0.11769 0.11498 62 3PZ -0.03062 -0.05045 0.04063 0.02496 -0.03650 63 4XX 0.42141 -0.18585 -0.04870 0.11547 -0.06670 64 4YY -0.02736 0.02036 -0.02689 0.01147 -0.07616 65 4ZZ -0.37363 0.13693 0.05379 -0.04701 0.10281 66 4XY 0.08686 -0.04965 -0.09507 -0.07089 -0.08236 67 4XZ -0.14164 0.10080 -0.08514 0.25943 -0.02455 68 4YZ -0.05384 0.01068 0.13807 0.04954 0.12585 69 9 O 1S 0.00719 -0.00891 0.00756 -0.02663 0.00229 70 2S -0.08589 0.08155 -0.00228 0.09938 0.22580 71 2PX -0.00908 -0.02970 0.02598 -0.14056 -0.05387 72 2PY 0.03737 -0.01663 0.01967 -0.07542 -0.01639 73 2PZ -0.01190 0.02990 0.03899 -0.06525 0.00607 74 3S 0.14223 -0.01838 -0.34030 0.72918 -0.74986 75 3PX -0.12985 0.13766 0.10982 -0.00581 0.31845 76 3PY -0.00934 -0.03519 0.02848 -0.11771 0.11501 77 3PZ -0.03057 -0.05040 -0.04055 -0.02481 0.03656 78 4XX 0.42112 -0.18570 0.04875 -0.11617 0.06656 79 4YY -0.02724 0.02037 0.02688 -0.01152 0.07606 80 4ZZ -0.37344 0.13680 -0.05379 0.04777 -0.10258 81 4XY -0.08678 0.04972 -0.09511 -0.07057 -0.08235 82 4XZ -0.14181 0.10105 0.08507 -0.25928 0.02457 83 4YZ 0.05385 -0.01082 0.13806 0.04925 0.12580 84 10 C 1S -0.00971 -0.00417 -0.04173 0.01374 0.01255 85 2S -0.09266 0.05172 -0.27375 0.54244 0.08562 86 2PX 0.01695 0.03993 -0.01925 0.03476 0.04058 87 2PY 0.00384 -0.02805 0.02482 0.06561 0.01228 88 2PZ 0.03344 -0.03732 -0.06568 -0.09687 0.06703 89 3S 0.14850 -0.04316 2.00037 -1.17108 -1.30173 90 3PX 0.01643 -0.08682 -0.34433 -0.53006 0.00086 91 3PY -0.01518 0.04178 0.58486 -0.21114 -0.16703 92 3PZ -0.09932 -0.07552 -0.23495 0.16302 0.43078 93 4XX 0.06512 0.15997 0.07004 -0.30966 -0.09515 94 4YY -0.06521 0.02085 0.10377 0.15649 -0.01746 95 4ZZ -0.00443 -0.21085 -0.18070 0.04435 0.09111 96 4XY -0.05035 -0.07490 0.36119 0.03343 -0.35557 97 4XZ 0.11694 0.47256 0.09152 0.15898 -0.21011 98 4YZ 0.03327 0.11671 -0.03409 -0.09242 0.06474 99 11 C 1S -0.00972 -0.00414 0.04172 -0.01373 -0.01256 100 2S -0.09290 0.05230 0.27367 -0.54167 -0.08561 101 2PX 0.01693 0.04003 0.01924 -0.03473 -0.04058 102 2PY -0.00387 0.02807 0.02473 0.06535 0.01239 103 2PZ 0.03340 -0.03736 0.06574 0.09682 -0.06707 104 3S 0.14983 -0.04508 -2.00018 1.17021 1.30195 105 3PX 0.01650 -0.08722 0.34462 0.52974 -0.00092 106 3PY 0.01535 -0.04117 0.58460 -0.21120 -0.16659 107 3PZ -0.09962 -0.07498 0.23542 -0.16299 -0.43093 108 4XX 0.06532 0.15973 -0.06998 0.30980 0.09499 109 4YY -0.06521 0.02103 -0.10387 -0.15672 0.01744 110 4ZZ -0.00456 -0.21089 0.18074 -0.04439 -0.09096 111 4XY 0.05012 0.07471 0.36138 0.03369 -0.35590 112 4XZ 0.11717 0.47283 -0.09133 -0.15862 0.20978 113 4YZ -0.03332 -0.11670 -0.03433 -0.09230 0.06482 114 12 C 1S -0.00893 0.00232 -0.01974 -0.00688 0.02240 115 2S -0.14647 -0.09200 -0.38907 0.17786 0.30111 116 2PX -0.00611 -0.03666 0.01653 -0.03692 0.13367 117 2PY 0.01595 0.01449 0.10246 -0.06802 0.01761 118 2PZ -0.03619 -0.03934 0.03461 -0.08443 0.10101 119 3S 0.45296 0.20994 1.50175 0.00107 -2.49213 120 3PX 0.15807 0.16009 -0.65866 -0.08640 0.04372 121 3PY -0.10876 0.20093 -1.10904 0.01358 1.36008 122 3PZ -0.20493 -0.11561 0.29172 0.14748 -0.19736 123 4XX -0.22790 -0.07164 0.12535 0.00271 0.06439 124 4YY 0.15986 0.32407 -0.21972 0.06923 0.04811 125 4ZZ 0.07879 -0.23102 0.11599 -0.07881 -0.21170 126 4XY -0.18095 -0.20947 0.35068 -0.08415 0.06086 127 4XZ -0.03141 0.15403 -0.08696 -0.13170 0.30472 128 4YZ 0.15438 0.01914 -0.15470 -0.23506 -0.02335 129 13 C 1S 0.00343 0.00641 0.00672 0.01502 -0.03430 130 2S 0.24577 0.27927 -0.01370 0.27815 -0.62849 131 2PX 0.05377 0.07090 -0.05709 0.11921 -0.08787 132 2PY -0.03534 -0.08798 0.00161 0.02522 -0.06375 133 2PZ 0.08075 0.05065 -0.03632 0.06805 -0.13488 134 3S -0.32005 -0.20315 -1.35761 -0.66978 3.45366 135 3PX -0.27065 -0.15723 -0.16363 -0.14970 1.55007 136 3PY 0.06604 0.08098 0.35060 0.11148 -1.29705 137 3PZ -0.08306 -0.01708 -0.79503 -0.27513 1.30803 138 4XX -0.20772 -0.02161 0.38081 0.13579 0.17273 139 4YY -0.05628 -0.18519 -0.07030 0.05069 0.03380 140 4ZZ 0.23525 0.21357 -0.35434 -0.12990 -0.15078 141 4XY -0.03971 0.01031 -0.07259 -0.21063 -0.20036 142 4XZ -0.07846 -0.07960 0.02867 -0.20024 0.14973 143 4YZ 0.11406 0.02235 0.11565 0.03525 0.34203 144 14 C 1S 0.00344 0.00642 -0.00673 -0.01505 0.03430 145 2S 0.24585 0.27937 0.01345 -0.27852 0.62836 146 2PX 0.05374 0.07099 0.05703 -0.11929 0.08786 147 2PY 0.03518 0.08788 0.00151 0.02505 -0.06392 148 2PZ 0.08081 0.05078 0.03629 -0.06793 0.13481 149 3S -0.32164 -0.20315 1.35781 0.67081 -3.45316 150 3PX -0.27160 -0.15730 0.16386 0.14998 -1.55023 151 3PY -0.06639 -0.08056 0.34989 0.11141 -1.29550 152 3PZ -0.08383 -0.01710 0.79536 0.27590 -1.30913 153 4XX -0.20794 -0.02155 -0.38086 -0.13680 -0.17269 154 4YY -0.05618 -0.18512 0.07026 -0.05027 -0.03425 155 4ZZ 0.23534 0.21351 0.35444 0.13039 0.15122 156 4XY 0.03963 -0.01021 -0.07241 -0.21069 -0.20021 157 4XZ -0.07842 -0.07976 -0.02866 0.20034 -0.14977 158 4YZ -0.11407 -0.02273 0.11536 0.03470 0.34193 159 15 C 1S -0.00896 0.00230 0.01975 0.00689 -0.02239 160 2S -0.14702 -0.09196 0.38917 -0.17789 -0.30101 161 2PX -0.00620 -0.03669 -0.01648 0.03694 -0.13368 162 2PY -0.01599 -0.01439 0.10248 -0.06801 0.01773 163 2PZ -0.03626 -0.03936 -0.03451 0.08444 -0.10098 164 3S 0.45533 0.20984 -1.50219 -0.00118 2.49157 165 3PX 0.15824 0.16007 0.65810 0.08725 -0.04317 166 3PY 0.10992 -0.20124 -1.10878 0.01256 1.35973 167 3PZ -0.20479 -0.11615 -0.29268 -0.14763 0.19879 168 4XX -0.22797 -0.07149 -0.12519 -0.00348 -0.06417 169 4YY 0.16010 0.32405 0.21966 -0.06865 -0.04812 170 4ZZ 0.07868 -0.23119 -0.11610 0.07899 0.21146 171 4XY 0.18113 0.20962 0.35065 -0.08421 0.06113 172 4XZ -0.03135 0.15411 0.08723 0.13134 -0.30464 173 4YZ -0.15447 -0.01855 -0.15442 -0.23585 -0.02349 174 16 H 1S -0.08937 -0.22205 -0.01322 0.26116 0.08547 175 2S -0.01399 0.19891 -0.02930 0.21846 0.01039 176 17 H 1S 0.05601 0.26362 0.18522 -0.10816 -0.02599 177 2S 0.01871 -0.07250 0.03830 0.08988 0.02516 178 18 H 1S -0.09240 -0.21863 0.16831 -0.05097 -0.09417 179 2S -0.00656 -0.10238 0.27722 0.01139 -0.27029 180 19 H 1S 0.03642 0.02753 -0.00175 0.05252 0.16066 181 2S -0.09027 -0.04405 -0.19949 -0.04082 0.56850 182 20 H 1S 0.03623 0.02761 0.00175 -0.05253 -0.16069 183 2S -0.09058 -0.04396 0.19950 0.04099 -0.56850 184 21 H 1S -0.09250 -0.21877 -0.16820 0.05074 0.09417 185 2S -0.00633 -0.10250 -0.27705 -0.01192 0.27027 186 22 H 1S -0.08958 -0.22195 0.01320 -0.26131 -0.08543 187 2S -0.01410 0.19910 0.02918 -0.21806 -0.01045 188 23 H 1S 0.05603 0.26342 -0.18522 0.10826 0.02592 189 2S 0.01880 -0.07224 -0.03823 -0.08985 -0.02521 156 157 158 159 160 V V V V V Eigenvalues -- 2.32074 2.38545 2.40985 2.41151 2.44510 1 1 C 1S -0.00107 0.00000 -0.00001 0.00150 0.00000 2 2S -0.12970 0.00019 -0.00102 0.09767 0.00002 3 2PX 0.04713 -0.00007 0.00021 -0.01589 0.00001 4 2PY -0.00001 -0.00276 0.01812 0.00016 -0.04643 5 2PZ 0.00360 -0.00005 0.00036 -0.03457 -0.00001 6 3S 0.11392 -0.00019 0.00150 -0.16388 -0.00002 7 3PX -0.17380 0.00026 -0.00135 0.13211 -0.00006 8 3PY -0.00010 -0.04497 0.01011 0.00012 0.00285 9 3PZ 0.08238 -0.00009 -0.00073 0.09040 0.00018 10 4XX 0.30903 0.00025 -0.00612 0.64519 0.00016 11 4YY 0.06497 -0.00003 0.00029 -0.03327 -0.00004 12 4ZZ -0.34389 -0.00027 0.00606 -0.63171 -0.00014 13 4XY -0.00003 0.00522 0.04045 0.00028 -0.03211 14 4XZ -0.04538 -0.00002 0.00168 -0.18345 -0.00012 15 4YZ 0.00022 0.05027 -0.08332 -0.00066 0.00228 16 2 C 1S -0.00003 0.01650 -0.01342 -0.00672 0.02631 17 2S 0.10267 0.51757 -0.09534 -0.11556 -0.34271 18 2PX -0.00919 0.02676 0.05824 -0.00154 -0.04464 19 2PY -0.04311 0.04507 -0.04185 0.01795 0.17483 20 2PZ -0.00143 0.13844 -0.00768 -0.00688 -0.07798 21 3S -0.09521 -2.01042 0.74324 0.24126 -0.76780 22 3PX -0.09628 -0.54652 0.14426 -0.09732 -0.58159 23 3PY 0.10085 1.10514 -0.30720 0.06077 0.76172 24 3PZ -0.12385 -0.89391 0.23049 0.16093 0.06743 25 4XX 0.05842 -0.30103 0.11991 -0.30426 -0.18084 26 4YY -0.04967 -0.03299 0.05424 0.03331 -0.26272 27 4ZZ -0.04721 0.22444 -0.16151 0.28438 0.53281 28 4XY 0.00006 0.04791 -0.09665 -0.06800 0.36025 29 4XZ -0.06328 0.00392 -0.03663 0.08599 0.03746 30 4YZ -0.04951 -0.03180 0.07153 0.01608 -0.22005 31 3 C 1S -0.00006 -0.01651 0.01355 -0.00649 -0.02630 32 2S 0.10103 -0.51771 0.09728 -0.11373 0.34270 33 2PX -0.00949 -0.02673 -0.05821 -0.00253 0.04456 34 2PY 0.04307 0.04506 -0.04149 -0.01875 0.17479 35 2PZ -0.00189 -0.13839 0.00772 -0.00667 0.07810 36 3S -0.08981 2.01075 -0.74742 0.22729 0.76773 37 3PX -0.09450 0.54640 -0.14245 -0.10052 0.58159 38 3PY -0.09732 1.10480 -0.30601 -0.06717 0.76173 39 3PZ -0.12115 0.89456 -0.23356 0.15654 -0.06715 40 4XX 0.05894 0.30085 -0.11427 -0.30687 0.18075 41 4YY -0.04985 0.03308 -0.05485 0.03225 0.26293 42 4ZZ -0.04729 -0.22433 0.15628 0.28776 -0.53289 43 4XY -0.00019 0.04801 -0.09792 0.06622 0.36028 44 4XZ -0.06269 -0.00376 0.03489 0.08655 -0.03721 45 4YZ 0.04947 -0.03176 0.07172 -0.01489 -0.21977 46 4 H 1S -0.11634 -0.00017 0.00339 -0.35579 -0.00009 47 2S 0.12884 -0.00004 -0.00099 0.11134 0.00009 48 5 H 1S 0.15045 0.00024 -0.00358 0.36816 0.00003 49 2S -0.13083 -0.00007 0.00199 -0.21169 -0.00010 50 6 H 1S -0.02595 -0.17688 0.05489 -0.11959 -0.21524 51 2S -0.04608 -0.36811 0.09613 0.04313 -0.07318 52 7 H 1S -0.02550 0.17686 -0.05272 -0.12080 0.21535 53 2S -0.04481 0.36809 -0.09696 0.04115 0.07301 54 8 O 1S -0.00511 0.01589 -0.00522 -0.00615 -0.00304 55 2S -0.07032 0.02058 -0.07948 0.05060 0.21877 56 2PX -0.01906 0.07049 -0.00595 -0.05571 -0.00896 57 2PY -0.01944 -0.02129 -0.01186 0.00535 0.09148 58 2PZ -0.00080 0.00503 0.03058 0.04159 -0.03503 59 3S 0.19711 -0.63079 0.32022 -0.01412 -0.43762 60 3PX -0.02416 0.01310 -0.03523 0.22778 -0.01994 61 3PY 0.06961 -0.14180 0.09665 0.04872 -0.30753 62 3PZ -0.06862 0.10076 -0.11893 -0.16933 0.16873 63 4XX 0.11725 0.19583 -0.05961 -0.20885 0.23655 64 4YY 0.01172 -0.00084 0.01364 -0.00390 -0.08383 65 4ZZ -0.17188 -0.11799 0.00895 0.18694 -0.14120 66 4XY 0.11481 -0.07161 0.03990 0.25625 0.03472 67 4XZ -0.03271 0.09317 0.05156 0.08067 -0.10244 68 4YZ -0.14777 0.11686 -0.10658 -0.36823 0.23346 69 9 O 1S -0.00517 -0.01589 0.00532 -0.00604 0.00303 70 2S -0.07002 -0.02051 0.07852 0.05191 -0.21872 71 2PX -0.01942 -0.07053 0.00696 -0.05549 0.00893 72 2PY 0.01928 -0.02129 -0.01174 -0.00555 0.09145 73 2PZ -0.00097 -0.00504 -0.03133 0.04103 0.03515 74 3S 0.19856 0.63076 -0.31982 -0.02002 0.43776 75 3PX -0.02402 -0.01297 0.03107 0.22811 0.02007 76 3PY -0.06992 -0.14180 0.09740 -0.04683 -0.30756 77 3PZ -0.06857 -0.10077 0.12204 -0.16709 -0.16912 78 4XX 0.11707 -0.19605 0.06345 -0.20731 -0.23666 79 4YY 0.01173 0.00071 -0.01346 -0.00429 0.08382 80 4ZZ -0.17188 0.11835 -0.01255 0.18654 0.14124 81 4XY -0.11498 -0.07165 0.04470 -0.25541 0.03463 82 4XZ -0.03334 -0.09319 -0.05293 0.07977 0.10268 83 4YZ 0.14796 0.11708 -0.11350 0.36603 0.23366 84 10 C 1S 0.00867 0.04148 -0.04728 0.00647 -0.05716 85 2S -0.15082 0.28385 -0.30653 0.06058 -0.46782 86 2PX 0.00657 0.05907 0.00081 -0.00605 -0.02133 87 2PY -0.06425 -0.05824 0.09988 0.02093 0.05167 88 2PZ 0.02350 -0.02160 -0.01470 0.01964 -0.03547 89 3S -0.07656 -1.27888 1.59786 -0.16680 2.56304 90 3PX -0.05718 -0.00141 -0.45917 0.06731 -0.24029 91 3PY 0.02371 -0.59313 0.36491 0.03036 0.73065 92 3PZ 0.11335 0.47748 -0.57268 0.00066 -0.79683 93 4XX -0.01726 0.29176 -0.48983 0.04556 -0.24894 94 4YY 0.19605 -0.14032 0.20687 -0.01299 0.15712 95 4ZZ -0.13184 -0.14618 0.26025 -0.03369 0.12704 96 4XY 0.12151 -0.23694 0.11376 -0.06367 -0.01341 97 4XZ 0.01989 0.15783 -0.02148 -0.05811 0.07785 98 4YZ 0.06793 0.42921 0.23650 -0.01917 -0.17311 99 11 C 1S 0.00868 -0.04149 0.04716 0.00736 0.05712 100 2S -0.15179 -0.28372 0.30541 0.06638 0.46758 101 2PX 0.00652 -0.05907 -0.00066 -0.00605 0.02126 102 2PY 0.06438 -0.05822 0.10022 -0.01909 0.05168 103 2PZ 0.02384 0.02145 0.01448 0.01991 0.03546 104 3S -0.07571 1.27886 -1.59487 -0.19685 -2.56193 105 3PX -0.05594 0.00119 0.45790 0.07599 0.24034 106 3PY -0.02378 -0.59279 0.36477 -0.02371 0.72992 107 3PZ 0.11334 -0.47833 0.57327 0.01131 0.79674 108 4XX -0.01659 -0.29179 0.48895 0.05476 0.24877 109 4YY 0.19578 0.13962 -0.20694 -0.01687 -0.15699 110 4ZZ -0.13199 0.14688 -0.25927 -0.03860 -0.12699 111 4XY -0.12129 -0.23660 0.11239 0.06592 -0.01331 112 4XZ 0.01932 -0.15753 0.02252 -0.05731 -0.07747 113 4YZ -0.06786 0.42911 0.23626 0.02358 -0.17327 114 12 C 1S -0.01102 -0.00781 -0.02598 -0.00197 -0.01453 115 2S -0.06903 -0.03414 0.03447 0.03565 -0.28252 116 2PX -0.03241 -0.02400 0.11355 0.01118 0.00824 117 2PY 0.03077 0.01674 -0.04338 -0.02170 0.03245 118 2PZ -0.02497 0.01739 0.23388 0.03591 0.08103 119 3S 0.47399 -0.24706 0.50622 0.00961 1.34437 120 3PX -0.16811 0.08732 -0.12848 -0.08159 -0.11542 121 3PY -0.35706 -0.08877 -0.11525 0.05602 -0.76024 122 3PZ 0.12659 -0.04465 0.32635 0.03296 0.42484 123 4XX 0.35848 0.18460 0.07813 -0.18439 -0.06697 124 4YY 0.00173 -0.20088 -0.05030 0.06400 0.10005 125 4ZZ -0.35957 -0.02529 -0.10042 0.11495 0.02379 126 4XY 0.03381 0.06253 0.06093 0.04973 -0.03619 127 4XZ 0.17006 -0.03305 0.19129 -0.00099 0.12685 128 4YZ -0.31516 0.16775 -0.13705 0.02461 -0.14999 129 13 C 1S 0.01577 0.01406 -0.01855 0.00252 -0.00537 130 2S 0.21758 0.06284 -0.14449 -0.06367 0.03281 131 2PX 0.04322 -0.04833 -0.07061 -0.02094 -0.02673 132 2PY -0.14244 -0.01347 -0.11704 0.05188 -0.03655 133 2PZ -0.05047 -0.02045 -0.03366 0.00579 -0.02306 134 3S -0.47356 -0.66530 0.69213 -0.02467 -0.53880 135 3PX -0.12557 -0.03598 0.27721 0.01533 -0.21071 136 3PY 0.10745 0.49201 -0.38367 -0.09561 0.05641 137 3PZ -0.25710 0.03652 0.29047 0.05323 -0.12075 138 4XX 0.41549 0.11422 0.11329 -0.12387 -0.07862 139 4YY -0.21118 -0.07124 0.12722 0.10249 0.08925 140 4ZZ -0.15720 -0.07719 -0.24993 0.02703 -0.01611 141 4XY 0.05350 0.27125 0.44559 0.00756 0.08546 142 4XZ -0.12017 -0.05506 0.01125 -0.01867 0.10263 143 4YZ -0.15471 -0.05516 -0.24023 0.05672 -0.14142 144 14 C 1S 0.01574 -0.01407 0.01852 0.00289 0.00534 145 2S 0.21696 -0.06283 0.14572 -0.06089 -0.03295 146 2PX 0.04307 0.04832 0.07096 -0.01966 0.02674 147 2PY 0.14251 -0.01349 -0.11612 -0.05414 -0.03660 148 2PZ -0.05045 0.02044 0.03342 0.00637 0.02304 149 3S -0.47095 0.66575 -0.69209 -0.03845 0.53989 150 3PX -0.12487 0.03631 -0.27777 0.01005 0.21112 151 3PY -0.10653 0.49201 -0.38492 0.08801 0.05606 152 3PZ -0.25611 -0.03582 -0.29195 0.04779 0.12128 153 4XX 0.41520 -0.11409 -0.11085 -0.12587 0.07865 154 4YY -0.21151 0.07108 -0.12879 0.10005 -0.08916 155 4ZZ -0.15666 0.07720 0.24895 0.03165 0.01599 156 4XY -0.05392 0.27129 0.44565 0.00070 0.08552 157 4XZ -0.11984 0.05551 -0.01077 -0.01894 -0.10217 158 4YZ 0.15466 -0.05513 -0.23957 -0.06099 -0.14149 159 15 C 1S -0.01099 0.00784 0.02597 -0.00148 0.01461 160 2S -0.06907 0.03418 -0.03510 0.03525 0.28264 161 2PX -0.03233 0.02399 -0.11377 0.00906 -0.00823 162 2PY -0.03080 0.01674 -0.04347 0.02086 0.03242 163 2PZ -0.02482 -0.01741 -0.23451 0.03159 -0.08108 164 3S 0.47259 0.24632 -0.50546 -0.00027 -1.34655 165 3PX -0.16756 -0.08715 0.12975 -0.07950 0.11553 166 3PY 0.35604 -0.08949 -0.11352 -0.05798 -0.76061 167 3PZ 0.12637 0.04449 -0.32690 0.02677 -0.42582 168 4XX 0.35852 -0.18443 -0.07492 -0.18588 0.06726 169 4YY 0.00108 0.20053 0.04949 0.06494 -0.10004 170 4ZZ -0.35898 0.02552 0.09805 0.11677 -0.02401 171 4XY -0.03414 0.06277 0.06188 -0.04855 -0.03592 172 4XZ 0.17027 0.03316 -0.19115 -0.00461 -0.12713 173 4YZ 0.31497 0.16779 -0.13644 -0.02724 -0.15030 174 16 H 1S 0.09098 -0.14299 0.23470 -0.05469 -0.04928 175 2S -0.02443 0.04233 0.02492 0.11026 0.01308 176 17 H 1S 0.00006 -0.23692 0.07360 0.01645 0.10293 177 2S -0.08170 0.22885 0.02520 0.04395 -0.06689 178 18 H 1S -0.01590 0.13775 -0.00594 -0.03313 -0.00193 179 2S 0.14277 0.00128 0.01019 -0.02800 0.11969 180 19 H 1S 0.00191 0.09829 0.10788 0.04842 -0.05969 181 2S -0.05634 -0.07813 0.13018 0.02736 0.02852 182 20 H 1S 0.00189 -0.09841 -0.10865 0.04642 0.05949 183 2S -0.05608 0.07825 -0.13073 0.02488 -0.02837 184 21 H 1S -0.01584 -0.13775 0.00639 -0.03290 0.00217 185 2S 0.14249 -0.00154 -0.00949 -0.02810 -0.11984 186 22 H 1S 0.09048 0.14275 -0.23356 -0.05921 0.04912 187 2S -0.02489 -0.04195 -0.02704 0.10984 -0.01302 188 23 H 1S 0.00025 0.23725 -0.07401 0.01484 -0.10278 189 2S -0.08188 -0.22890 -0.02604 0.04344 0.06703 161 162 163 164 165 V V V V V Eigenvalues -- 2.45768 2.48412 2.52547 2.54761 2.59563 1 1 C 1S 0.00490 -0.00001 0.00000 -0.00001 0.08207 2 2S -0.17544 -0.00015 0.00030 0.00002 -0.29248 3 2PX 0.07222 0.00004 -0.00009 -0.00004 0.37385 4 2PY -0.00002 0.05193 -0.01246 -0.06104 -0.00017 5 2PZ 0.02389 0.00001 -0.00001 -0.00006 0.35290 6 3S 0.08092 0.00028 -0.00038 0.00029 -2.19253 7 3PX -0.14380 -0.00025 0.00039 -0.00022 0.93042 8 3PY 0.00007 0.15590 -0.09786 -0.12603 -0.00027 9 3PZ 0.07492 0.00004 -0.00018 -0.00002 0.48084 10 4XX -0.13682 -0.00010 -0.00010 -0.00003 0.01494 11 4YY 0.03575 -0.00003 -0.00008 -0.00013 0.08324 12 4ZZ 0.16612 0.00016 0.00007 0.00017 0.07682 13 4XY -0.00008 -0.24324 -0.10791 -0.00727 0.00016 14 4XZ -0.00014 0.00004 0.00008 0.00014 -0.61931 15 4YZ 0.00000 0.09496 0.24695 0.21562 0.00023 16 2 C 1S 0.00089 0.04535 0.01895 -0.03860 0.03192 17 2S -0.08025 0.86195 0.23352 -0.69442 0.06539 18 2PX 0.04670 0.07630 0.01146 -0.07879 -0.18806 19 2PY 0.00251 0.08219 0.03970 -0.03001 -0.13905 20 2PZ -0.01927 0.15281 0.08790 -0.09531 -0.06372 21 3S 0.00863 -3.33598 -1.62819 2.44783 -0.67460 22 3PX -0.06351 0.05119 -0.84776 -0.37624 -0.37148 23 3PY -0.00820 1.23922 1.27727 -0.81737 0.22481 24 3PZ -0.00071 -1.38164 -0.86162 0.66204 -0.52276 25 4XX 0.04743 0.13501 -0.03214 0.25013 -0.10008 26 4YY -0.01064 -0.07624 -0.06282 0.03114 0.09939 27 4ZZ -0.01639 -0.20553 0.06042 -0.18298 0.02370 28 4XY -0.00110 0.19795 0.18527 0.34237 0.05757 29 4XZ -0.04736 0.10410 -0.10481 -0.24335 -0.35643 30 4YZ 0.03044 -0.25154 -0.10397 -0.25069 0.01589 31 3 C 1S 0.00080 -0.04534 -0.01897 0.03861 0.03195 32 2S -0.08059 -0.86188 -0.23339 0.69430 0.06552 33 2PX 0.04683 -0.07628 -0.01144 0.07881 -0.18807 34 2PY -0.00217 0.08230 0.03974 -0.03007 0.13890 35 2PZ -0.01929 -0.15278 -0.08784 0.09525 -0.06370 36 3S 0.01295 3.33592 1.62802 -2.44794 -0.67539 37 3PX -0.06237 -0.05139 0.84795 0.37648 -0.37083 38 3PY 0.01051 1.23870 1.27709 -0.81692 -0.22491 39 3PZ 0.00038 1.38199 0.86229 -0.66217 -0.52273 40 4XX 0.04785 -0.13466 0.03228 -0.25009 -0.09991 41 4YY -0.01012 0.07630 0.06271 -0.03102 0.09906 42 4ZZ -0.01734 0.20514 -0.06051 0.18286 0.02381 43 4XY 0.00150 0.19808 0.18529 0.34236 -0.05737 44 4XZ -0.04743 -0.10416 0.10496 0.24354 -0.35641 45 4YZ -0.03062 -0.25158 -0.10399 -0.25073 -0.01615 46 4 H 1S 0.08116 0.00006 0.00002 0.00005 -0.06765 47 2S 0.04597 0.00006 -0.00017 0.00003 0.04227 48 5 H 1S -0.10821 -0.00013 0.00006 -0.00010 0.12045 49 2S -0.01704 0.00001 0.00012 0.00000 0.08710 50 6 H 1S 0.01658 -0.07406 -0.19535 -0.04993 0.02549 51 2S 0.00555 -0.35296 -0.47631 0.12054 -0.20556 52 7 H 1S 0.01689 0.07419 0.19551 0.04998 0.02566 53 2S 0.00600 0.35288 0.47633 -0.12039 -0.20550 54 8 O 1S 0.00247 -0.00369 0.02149 0.00167 -0.05759 55 2S -0.04999 0.04500 -0.00240 0.12034 -0.89096 56 2PX 0.00190 -0.01287 0.08166 -0.02543 -0.01337 57 2PY -0.01822 -0.00597 -0.00352 0.02703 -0.10444 58 2PZ -0.01787 0.04425 -0.04356 -0.00887 -0.01283 59 3S 0.05173 -0.52740 -0.64999 -0.01057 2.90776 60 3PX -0.00698 0.32706 -0.05686 -0.08503 -0.18631 61 3PY 0.04860 -0.02771 -0.22660 -0.11487 1.25900 62 3PZ 0.02522 -0.08389 0.19500 -0.03225 -0.02573 63 4XX -0.01110 -0.35119 -0.01606 -0.19015 -0.27151 64 4YY 0.05010 0.08936 -0.06253 -0.12368 0.42576 65 4ZZ -0.01710 0.25454 0.19811 0.30794 -0.43078 66 4XY -0.02973 -0.04807 -0.04335 0.06026 -0.06213 67 4XZ -0.01726 0.36107 0.01660 -0.05102 0.25241 68 4YZ 0.07940 0.00490 0.17522 0.05404 0.03608 69 9 O 1S 0.00246 0.00369 -0.02150 -0.00165 -0.05761 70 2S -0.05022 -0.04496 0.00221 -0.12013 -0.89110 71 2PX 0.00182 0.01288 -0.08156 0.02544 -0.01342 72 2PY 0.01833 -0.00594 -0.00356 0.02698 0.10440 73 2PZ -0.01776 -0.04422 0.04352 0.00888 -0.01280 74 3S 0.05291 0.52721 0.65050 0.00978 2.90849 75 3PX -0.00707 -0.32707 0.05660 0.08504 -0.18636 76 3PY -0.04910 -0.02771 -0.22650 -0.11446 -1.25914 77 3PZ 0.02464 0.08384 -0.19470 0.03221 -0.02599 78 4XX -0.01153 0.35132 0.01608 0.19035 -0.27146 79 4YY 0.05018 -0.08935 0.06223 0.12343 0.42586 80 4ZZ -0.01685 -0.25466 -0.19793 -0.30774 -0.43102 81 4XY 0.02974 -0.04798 -0.04332 0.06025 0.06201 82 4XZ -0.01705 -0.36108 -0.01684 0.05107 0.25248 83 4YZ -0.07896 0.00480 0.17514 0.05405 -0.03591 84 10 C 1S 0.03133 -0.03205 0.06551 0.01658 0.00386 85 2S 0.18465 -0.11704 0.54802 0.06218 -0.21632 86 2PX 0.06086 0.01063 0.06037 -0.05177 -0.02948 87 2PY 0.04557 0.00671 -0.10087 0.03769 -0.02346 88 2PZ 0.08587 -0.13463 -0.04748 0.13299 0.11089 89 3S -0.94312 2.10842 -2.53726 -1.51600 0.01507 90 3PX 0.04678 -0.50674 -0.72486 0.93408 0.18845 91 3PY 0.10252 0.37162 -0.79889 -0.38589 0.08601 92 3PZ 0.59584 -0.57911 1.12135 0.09833 -0.17913 93 4XX 0.17555 -0.04489 0.04935 0.03609 0.08192 94 4YY 0.11132 0.07269 -0.27172 0.06440 0.01283 95 4ZZ -0.29211 -0.03321 0.18740 -0.09751 -0.01352 96 4XY 0.02200 -0.11231 0.33923 -0.00836 -0.04146 97 4XZ -0.34617 0.08244 -0.49408 0.28349 -0.00640 98 4YZ -0.11330 -0.02101 0.08237 0.15331 -0.04791 99 11 C 1S 0.03130 0.03208 -0.06553 -0.01657 0.00384 100 2S 0.18436 0.11729 -0.54786 -0.06240 -0.21691 101 2PX 0.06080 -0.01058 -0.06038 0.05181 -0.02956 102 2PY -0.04571 0.00648 -0.10087 0.03781 0.02335 103 2PZ 0.08590 0.13464 0.04725 -0.13285 0.11099 104 3S -0.94227 -2.10894 2.53740 1.51605 0.01668 105 3PX 0.04681 0.50658 0.72465 -0.93410 0.18889 106 3PY -0.10356 0.37099 -0.79784 -0.38568 -0.08626 107 3PZ 0.59520 0.57983 -1.12189 -0.09880 -0.17990 108 4XX 0.17538 0.04497 -0.04950 -0.03594 0.08196 109 4YY 0.11122 -0.07262 0.27149 -0.06464 0.01275 110 4ZZ -0.29186 0.03304 -0.18708 0.09768 -0.01334 111 4XY -0.02184 -0.11215 0.33874 -0.00814 0.04144 112 4XZ -0.34613 -0.08246 0.49459 -0.28362 -0.00618 113 4YZ 0.11382 -0.02099 0.08281 0.15315 0.04808 114 12 C 1S -0.05862 -0.05523 0.01957 0.03936 -0.01019 115 2S -0.14176 -1.11427 0.20091 1.14297 -0.05248 116 2PX -0.00058 -0.00339 -0.00064 -0.02159 -0.02790 117 2PY -0.08007 0.17186 -0.03677 -0.23409 -0.00462 118 2PZ 0.08582 0.01887 -0.11304 0.01394 -0.00931 119 3S 1.75709 3.37965 -0.75521 -2.62376 0.27753 120 3PX -0.11570 0.16568 -0.47057 0.23105 -0.07453 121 3PY -0.47805 -1.74167 0.23431 1.64983 -0.21567 122 3PZ 0.27071 0.19086 -0.29228 0.05664 -0.08913 123 4XX -0.43206 0.11448 0.04169 -0.14007 0.00562 124 4YY 0.41263 -0.06488 -0.05892 -0.00936 -0.15338 125 4ZZ -0.01127 0.13734 0.02303 -0.11057 0.16655 126 4XY 0.21678 -0.09730 -0.08593 0.06941 -0.03012 127 4XZ 0.17301 -0.04099 -0.08579 -0.06851 0.11164 128 4YZ -0.26328 -0.00369 0.17433 -0.09100 0.05211 129 13 C 1S 0.02388 -0.02702 0.01327 0.01778 0.01009 130 2S 0.12884 0.04907 0.34405 0.29399 0.05171 131 2PX 0.00665 -0.03667 0.05758 0.12538 -0.05154 132 2PY 0.01653 -0.14242 -0.00626 0.08362 -0.06708 133 2PZ 0.00065 -0.01067 0.04762 0.07152 -0.03042 134 3S -0.81600 -1.17435 -0.89343 0.62069 -0.32333 135 3PX -0.32447 -0.72919 -0.43800 0.30799 -0.14132 136 3PY -0.14096 0.17993 0.13458 0.21496 0.00385 137 3PZ -0.27855 -0.74138 -0.28320 0.47936 -0.07426 138 4XX -0.09235 -0.18381 -0.11089 0.04771 -0.02910 139 4YY 0.14229 0.24909 0.00199 -0.13240 -0.04755 140 4ZZ -0.05283 -0.12348 0.02671 0.04403 0.07936 141 4XY 0.05375 0.00567 0.10445 0.02763 -0.07903 142 4XZ -0.34017 0.23914 -0.13109 -0.18033 -0.01571 143 4YZ 0.09428 -0.02165 0.02120 -0.03448 -0.02233 144 14 C 1S 0.02387 0.02702 -0.01328 -0.01776 0.01004 145 2S 0.12868 -0.04917 -0.34395 -0.29363 0.05138 146 2PX 0.00664 0.03658 -0.05749 -0.12534 -0.05152 147 2PY -0.01647 -0.14244 -0.00625 0.08384 0.06726 148 2PZ 0.00064 0.01053 -0.04758 -0.07142 -0.03036 149 3S -0.81491 1.17424 0.89355 -0.62126 -0.32077 150 3PX -0.32411 0.72931 0.43807 -0.30837 -0.14056 151 3PY 0.14179 0.17923 0.13418 0.21531 -0.00291 152 3PZ -0.27824 0.74163 0.28345 -0.47943 -0.07362 153 4XX -0.09238 0.18373 0.11098 -0.04779 -0.02907 154 4YY 0.14254 -0.24909 -0.00209 0.13237 -0.04734 155 4ZZ -0.05302 0.12357 -0.02672 -0.04399 0.07917 156 4XY -0.05343 0.00582 0.10419 0.02760 0.07911 157 4XZ -0.34027 -0.23912 0.13131 0.18024 -0.01537 158 4YZ -0.09400 -0.02203 0.02116 -0.03431 0.02237 159 15 C 1S -0.05862 0.05521 -0.01956 -0.03938 -0.01019 160 2S -0.14146 1.11420 -0.20099 -1.14305 -0.05255 161 2PX -0.00046 0.00346 0.00070 0.02147 -0.02783 162 2PY 0.08005 0.17194 -0.03691 -0.23405 0.00464 163 2PZ 0.08602 -0.01862 0.11304 -0.01422 -0.00919 164 3S 1.75676 -3.37907 0.75521 2.62457 0.27734 165 3PX -0.11570 -0.16617 0.47089 -0.23051 -0.07397 166 3PY 0.47748 -1.74162 0.23372 1.65027 0.21545 167 3PZ 0.27121 -0.19259 0.29230 -0.05512 -0.08856 168 4XX -0.43226 -0.11475 -0.04155 0.14001 0.00574 169 4YY 0.41231 0.06494 0.05871 0.00946 -0.15331 170 4ZZ -0.01084 -0.13716 -0.02295 0.11053 0.16639 171 4XY -0.21673 -0.09727 -0.08591 0.06929 0.03006 172 4XZ 0.17297 0.04101 0.08549 0.06860 0.11164 173 4YZ 0.26380 -0.00346 0.17440 -0.09112 -0.05232 174 16 H 1S 0.07446 -0.13908 0.53856 -0.12344 -0.10095 175 2S -0.02568 0.22309 -0.05059 -0.20385 0.07515 176 17 H 1S -0.12327 0.06382 0.35525 -0.36381 0.02300 177 2S -0.05653 0.15103 0.21270 -0.21326 0.14471 178 18 H 1S -0.35231 0.07314 0.10699 -0.10010 0.09111 179 2S 0.15772 0.30458 -0.03469 -0.38463 0.05879 180 19 H 1S 0.21078 -0.17257 0.07860 0.09311 -0.02217 181 2S -0.10910 -0.21059 -0.15229 0.05106 -0.00977 182 20 H 1S 0.21083 0.17258 -0.07861 -0.09314 -0.02232 183 2S -0.10903 0.21070 0.15234 -0.05122 -0.00943 184 21 H 1S -0.35235 -0.07323 -0.10702 0.10008 0.09106 185 2S 0.15771 -0.30474 0.03463 0.38468 0.05865 186 22 H 1S 0.07454 0.13900 -0.53850 0.12351 -0.10112 187 2S -0.02566 -0.22293 0.05052 0.20372 0.07507 188 23 H 1S -0.12321 -0.06377 -0.35525 0.36375 0.02298 189 2S -0.05679 -0.15116 -0.21285 0.21331 0.14450 166 167 168 169 170 V V V V V Eigenvalues -- 2.62921 2.67331 2.69128 2.69856 2.70414 1 1 C 1S -0.01650 -0.00002 0.00000 -0.00567 -0.00002 2 2S -0.03442 0.00000 0.00010 -0.02938 0.00000 3 2PX -0.05109 -0.00005 -0.00003 -0.01265 -0.00005 4 2PY 0.00002 0.28075 -0.22958 -0.00056 0.08158 5 2PZ -0.06766 -0.00004 -0.00001 -0.03307 -0.00005 6 3S 0.55982 0.00061 -0.00009 0.18084 0.00039 7 3PX -0.28522 -0.00018 0.00010 -0.20430 -0.00012 8 3PY 0.00013 0.38976 -0.32618 -0.00078 0.15296 9 3PZ -0.11466 0.00001 -0.00012 -0.00566 0.00004 10 4XX 0.02381 -0.00010 0.00006 0.06748 -0.00012 11 4YY -0.05747 0.00024 -0.00015 -0.13675 0.00020 12 4ZZ 0.02731 -0.00017 0.00001 0.09625 -0.00007 13 4XY -0.00007 -0.33597 0.27201 0.00063 -0.10740 14 4XZ 0.15417 0.00000 0.00003 0.10097 0.00001 15 4YZ -0.00006 -0.27352 0.22810 0.00057 -0.11986 16 2 C 1S -0.00642 0.02315 -0.03306 0.00814 0.03895 17 2S -0.09285 0.14470 -0.07922 -0.04415 0.03829 18 2PX 0.10746 0.12293 -0.04313 -0.05337 -0.04666 19 2PY 0.01172 0.18330 -0.20346 -0.03026 0.19174 20 2PZ 0.00834 0.07203 -0.04012 -0.05680 -0.00747 21 3S 0.30237 -1.06721 1.26689 -0.15386 -1.28819 22 3PX 0.04076 0.03748 0.09450 -0.05435 -0.04573 23 3PY 0.07813 0.67108 -0.83760 -0.06906 0.64993 24 3PZ 0.08358 -0.36071 0.29249 -0.00785 -0.07197 25 4XX 0.04618 0.21052 -0.29470 -0.00996 0.18445 26 4YY -0.02385 -0.37416 0.43828 0.01265 -0.41833 27 4ZZ 0.01223 0.09783 -0.10662 0.00795 0.22284 28 4XY -0.02957 0.04324 -0.02373 -0.08108 -0.09162 29 4XZ 0.11375 0.16443 -0.00646 -0.03854 -0.10102 30 4YZ -0.00196 -0.01219 -0.13400 -0.05701 0.14845 31 3 C 1S -0.00651 -0.02315 0.03304 0.00834 -0.03894 32 2S -0.09319 -0.14448 0.07914 -0.04394 -0.03849 33 2PX 0.10756 -0.12287 0.04330 -0.05341 0.04665 34 2PY -0.01150 0.18326 -0.20357 0.02900 0.19169 35 2PZ 0.00835 -0.07193 0.04017 -0.05666 0.00746 36 3S 0.30581 1.06710 -1.26622 -0.16028 1.28805 37 3PX 0.04124 -0.03736 -0.09427 -0.05464 0.04570 38 3PY -0.07679 0.67109 -0.83750 0.06518 0.65000 39 3PZ 0.08460 0.36107 -0.29256 -0.00844 0.07228 40 4XX 0.04604 -0.21042 0.29483 -0.00831 -0.18457 41 4YY -0.02340 0.37413 -0.43828 0.00983 0.41841 42 4ZZ 0.01193 -0.09796 0.10657 0.00894 -0.22273 43 4XY 0.02948 0.04331 -0.02389 0.08118 -0.09162 44 4XZ 0.11384 -0.16432 0.00673 -0.03887 0.10097 45 4YZ 0.00216 -0.01204 -0.13431 0.05622 0.14874 46 4 H 1S 0.01168 0.00001 -0.00003 0.00829 0.00004 47 2S 0.01860 -0.00002 -0.00006 0.07064 -0.00001 48 5 H 1S -0.04645 0.00000 0.00003 -0.06886 -0.00003 49 2S -0.04108 -0.00010 0.00006 0.00521 -0.00008 50 6 H 1S -0.06025 -0.02843 -0.08998 -0.01260 0.13226 51 2S -0.00946 -0.18166 0.23659 0.07841 -0.10745 52 7 H 1S -0.06035 0.02852 0.08997 -0.01184 -0.13229 53 2S -0.00909 0.18177 -0.23664 0.07751 0.10763 54 8 O 1S 0.01665 -0.03027 0.02189 -0.00956 -0.00113 55 2S 0.19336 -0.23998 0.12924 0.02104 -0.01804 56 2PX 0.00726 -0.02363 0.03113 -0.01259 -0.01050 57 2PY 0.02050 -0.00372 -0.00250 0.01710 0.00918 58 2PZ -0.01247 -0.00235 0.01013 0.00318 -0.02241 59 3S -0.71348 0.70102 -0.39830 0.03695 -0.00243 60 3PX 0.07896 0.13586 -0.18159 -0.05304 0.13068 61 3PY -0.27136 0.33364 -0.20900 -0.06932 0.02719 62 3PZ 0.06859 0.02813 -0.07141 -0.09628 0.14449 63 4XX 0.06460 -0.12501 0.11634 0.08157 -0.00547 64 4YY -0.07920 0.15922 -0.12463 -0.17739 0.09074 65 4ZZ 0.10127 -0.14361 0.07771 0.04112 -0.05805 66 4XY 0.05221 0.06561 -0.10869 -0.01767 0.06332 67 4XZ -0.07393 0.23157 -0.14962 0.14205 -0.05368 68 4YZ 0.02011 0.05915 -0.07083 -0.00677 0.03559 69 9 O 1S 0.01664 0.03030 -0.02186 -0.00964 0.00114 70 2S 0.19314 0.24029 -0.12905 0.02045 0.01817 71 2PX 0.00727 0.02364 -0.03108 -0.01274 0.01049 72 2PY -0.02047 -0.00372 -0.00254 -0.01713 0.00921 73 2PZ -0.01241 0.00239 -0.01013 0.00308 0.02242 74 3S -0.71251 -0.70207 0.39754 0.03879 0.00203 75 3PX 0.07861 -0.13584 0.18184 -0.05209 -0.13083 76 3PY 0.27113 0.33405 -0.20875 0.06837 0.02736 77 3PZ 0.06826 -0.02822 0.07170 -0.09565 -0.14471 78 4XX 0.06454 0.12503 -0.11640 0.08111 0.00550 79 4YY -0.07925 -0.15921 0.12481 -0.17665 -0.09081 80 4ZZ 0.10132 0.14370 -0.07770 0.04067 0.05813 81 4XY -0.05213 0.06567 -0.10897 0.01699 0.06357 82 4XZ -0.07380 -0.23176 0.14936 0.14245 0.05367 83 4YZ -0.02005 0.05923 -0.07094 0.00634 0.03574 84 10 C 1S 0.02313 -0.03649 -0.03987 0.03983 0.00041 85 2S 0.02320 0.06176 0.00690 -0.05553 0.23701 86 2PX 0.04888 -0.02102 -0.00830 0.06280 -0.00558 87 2PY 0.11804 0.07551 0.20443 0.08107 -0.04941 88 2PZ 0.11307 -0.10338 0.03757 0.18811 -0.07848 89 3S -0.44737 1.56451 0.43149 -0.77259 -0.81658 90 3PX -0.02541 -0.18806 0.30813 0.07423 -0.19742 91 3PY -0.05995 0.57192 0.54202 0.19942 -0.61445 92 3PZ 0.32444 -0.29520 0.24829 0.43738 0.07420 93 4XX 0.20413 -0.21209 -0.32937 0.21714 -0.09974 94 4YY -0.04365 0.25030 0.60088 0.12867 -0.10919 95 4ZZ -0.10848 -0.15447 -0.37210 -0.28946 0.11400 96 4XY 0.00186 0.02441 0.09297 -0.07622 0.14295 97 4XZ 0.01373 -0.01737 -0.05262 -0.15122 0.20714 98 4YZ -0.19602 0.02045 0.13580 -0.24580 0.38018 99 11 C 1S 0.02311 0.03649 0.03976 0.03998 -0.00028 100 2S 0.02304 -0.06156 -0.00671 -0.05452 -0.23718 101 2PX 0.04883 0.02104 0.00817 0.06282 0.00575 102 2PY -0.11826 0.07537 0.20465 -0.08063 -0.04972 103 2PZ 0.11308 0.10342 -0.03793 0.18786 0.07903 104 3S -0.44717 -1.56477 -0.42912 -0.77905 0.81383 105 3PX -0.02471 0.18797 -0.30830 0.07307 0.19756 106 3PY 0.05904 0.57162 0.54299 -0.19618 -0.61517 107 3PZ 0.32448 0.29584 -0.24892 0.43762 -0.07336 108 4XX 0.20413 0.21206 0.32880 0.21785 0.10048 109 4YY -0.04367 -0.25038 -0.60154 0.12642 0.10897 110 4ZZ -0.10846 0.15450 0.37315 -0.28794 -0.11431 111 4XY -0.00188 0.02433 0.09250 0.07619 0.14338 112 4XZ 0.01392 0.01746 0.05311 -0.15029 -0.20734 113 4YZ 0.19615 0.01997 0.13406 0.24554 0.38122 114 12 C 1S -0.05647 -0.04415 0.02701 -0.00350 -0.01311 115 2S 0.03462 -0.56479 0.10355 -0.04927 0.23164 116 2PX -0.18107 -0.08553 0.10011 0.17867 0.13182 117 2PY -0.14625 0.04954 0.05361 0.05659 -0.07794 118 2PZ -0.10885 -0.08218 0.09821 0.25051 0.13791 119 3S 1.46674 2.96821 -1.32637 -0.12547 -0.67482 120 3PX -0.35854 -0.41362 0.38546 0.59193 0.13716 121 3PY -0.69220 -1.64804 0.64003 0.01162 0.56627 122 3PZ -0.10502 -0.15991 -0.15755 0.84598 0.22113 123 4XX 0.04012 -0.15188 -0.15493 -0.20810 -0.34490 124 4YY -0.38855 0.14006 -0.08047 -0.23965 -0.10109 125 4ZZ 0.27773 0.07400 0.15926 0.39264 0.35024 126 4XY 0.19153 0.15505 -0.13548 -0.42454 -0.04098 127 4XZ 0.64521 0.16892 -0.11369 -0.03213 -0.02872 128 4YZ 0.17954 0.14402 0.15921 -0.50594 -0.02323 129 13 C 1S 0.03779 0.08038 -0.02046 -0.02245 -0.05444 130 2S -0.03613 0.33255 -0.07783 0.08597 -0.06510 131 2PX -0.27042 -0.07784 0.02969 0.15251 0.01663 132 2PY -0.27468 0.19325 0.07173 0.02786 -0.26768 133 2PZ -0.20483 -0.03988 0.04032 0.14947 0.02785 134 3S -1.02011 -4.59289 1.08418 0.90279 2.20847 135 3PX -0.45783 -1.32133 0.47138 0.32408 0.50717 136 3PY -0.04739 1.56057 0.03226 0.38988 -0.85742 137 3PZ -0.41401 -1.29789 0.69371 0.27593 0.36614 138 4XX -0.08544 0.09894 -0.14189 0.13310 -0.37119 139 4YY -0.08670 -0.45493 -0.11770 -0.20913 0.51168 140 4ZZ 0.15908 0.29888 0.20950 0.18133 -0.14950 141 4XY -0.32402 0.14149 0.08231 0.09040 -0.12855 142 4XZ -0.25206 -0.37220 0.24181 0.38875 0.10918 143 4YZ -0.24619 0.30703 0.25929 0.12252 0.28659 144 14 C 1S 0.03779 -0.08038 0.02054 -0.02262 0.05435 145 2S -0.03624 -0.33261 0.07762 0.08572 0.06534 146 2PX -0.27032 0.07789 -0.03020 0.15259 -0.01610 147 2PY 0.27484 0.19317 0.07193 -0.02708 -0.26782 148 2PZ -0.20454 0.04007 -0.04075 0.14948 -0.02752 149 3S -1.01913 4.59305 -1.08728 0.91040 -2.20486 150 3PX -0.45737 1.32181 -0.47253 0.32553 -0.50610 151 3PY 0.04780 1.55901 0.03424 -0.38655 -0.85834 152 3PZ -0.41344 1.29935 -0.69461 0.27611 -0.36592 153 4XX -0.08521 -0.09886 0.14146 0.13240 0.37164 154 4YY -0.08741 0.45439 0.11786 -0.20704 -0.51276 155 4ZZ 0.15957 -0.29841 -0.20957 0.18002 0.15050 156 4XY 0.32423 0.14128 0.08289 -0.09018 -0.12910 157 4XZ -0.25155 0.37243 -0.24292 0.38863 -0.10785 158 4YZ 0.24602 0.30772 0.26013 -0.12302 0.28545 159 15 C 1S -0.05643 0.04415 -0.02701 -0.00354 0.01312 160 2S 0.03501 0.56471 -0.10335 -0.04797 -0.23180 161 2PX -0.18102 0.08555 -0.10068 0.17888 -0.13121 162 2PY 0.14638 0.04944 0.05395 -0.05644 -0.07800 163 2PZ -0.10867 0.08223 -0.09890 0.25061 -0.13714 164 3S 1.46496 -2.96810 1.32713 -0.12805 0.67389 165 3PX -0.35814 0.41331 -0.38721 0.59167 -0.13483 166 3PY 0.69173 -1.64838 0.64020 -0.01474 0.56627 167 3PZ -0.10450 0.15837 0.15552 0.84677 -0.21750 168 4XX 0.04009 0.15196 0.15541 -0.20837 0.34424 169 4YY -0.38822 -0.14032 0.08093 -0.24095 0.10042 170 4ZZ 0.27732 -0.07380 -0.16006 0.39393 -0.34908 171 4XY -0.19230 0.15513 -0.13697 0.42446 -0.03958 172 4XZ 0.64489 -0.16882 0.11388 -0.03160 0.02833 173 4YZ -0.18045 0.14397 0.15790 0.50573 -0.02099 174 16 H 1S -0.02373 0.00442 0.10107 -0.03594 0.12581 175 2S 0.02446 0.03359 -0.16062 -0.04710 0.01096 176 17 H 1S -0.05802 0.01938 -0.08614 -0.02840 -0.11717 177 2S -0.06548 0.02550 0.00590 -0.02862 0.14764 178 18 H 1S 0.20468 -0.02959 0.04074 0.13534 0.01425 179 2S 0.05627 0.29552 -0.22393 -0.06132 -0.14317 180 19 H 1S -0.09868 0.19300 0.03181 -0.12340 0.02656 181 2S -0.09398 -0.59565 0.13738 0.10390 0.15633 182 20 H 1S -0.09873 -0.19300 -0.03145 -0.12354 -0.02698 183 2S -0.09387 0.59565 -0.13773 0.10449 -0.15598 184 21 H 1S 0.20473 0.02956 -0.04111 0.13531 -0.01381 185 2S 0.05614 -0.29559 0.22413 -0.06166 0.14292 186 22 H 1S -0.02396 -0.00444 -0.10091 -0.03576 -0.12592 187 2S 0.02443 -0.03343 0.16060 -0.04661 -0.01101 188 23 H 1S -0.05821 -0.01936 0.08616 -0.02869 0.11715 189 2S -0.06568 -0.02556 -0.00588 -0.02824 -0.14773 171 172 173 174 175 V V V V V Eigenvalues -- 2.73702 2.75655 2.83401 2.84922 2.85994 1 1 C 1S 0.05019 -0.00007 -0.00003 -0.00001 -0.08411 2 2S -0.04152 -0.00005 -0.00001 0.00009 0.16551 3 2PX 0.15214 -0.00020 -0.00005 -0.00002 -0.28464 4 2PY 0.00006 -0.31234 0.32877 0.53505 -0.00003 5 2PZ 0.14378 -0.00024 -0.00005 0.00003 -0.25324 6 3S -1.27340 0.00189 0.00079 0.00011 2.03632 7 3PX 0.21061 -0.00066 -0.00016 0.00012 -0.43752 8 3PY 0.00008 -0.34072 0.35603 0.33095 -0.00002 9 3PZ 0.09246 -0.00014 -0.00004 0.00000 -0.31512 10 4XX 0.42433 -0.00030 -0.00015 -0.00014 -0.26706 11 4YY -0.74788 0.00051 0.00031 0.00022 0.46982 12 4ZZ 0.40027 -0.00025 -0.00016 -0.00014 -0.28479 13 4XY -0.00017 0.34076 -0.21005 -0.47270 0.00005 14 4XZ 0.01543 0.00018 0.00000 -0.00008 0.18927 15 4YZ -0.00022 0.25454 -0.25309 -0.34906 0.00014 16 2 C 1S 0.02911 0.00666 -0.00765 -0.12080 0.03893 17 2S -0.03910 0.15672 0.11757 -0.97276 -0.16772 18 2PX -0.23060 0.02955 -0.07820 0.20809 -0.32213 19 2PY -0.16210 -0.18523 -0.22737 -0.25192 -0.09873 20 2PZ -0.13738 -0.05220 -0.05186 -0.04579 -0.23222 21 3S -0.66027 -0.62580 0.09794 6.63953 -1.09906 22 3PX -0.17334 -0.06100 0.02340 0.68687 -0.41820 23 3PY -0.17348 -0.27672 -0.20682 -2.67618 -0.35448 24 3PZ -0.21407 -0.56415 -0.14285 2.30645 -0.37777 25 4XX -0.00449 -0.24305 -0.19719 -0.15574 -0.21477 26 4YY -0.04869 0.45552 0.45705 0.52133 0.21506 27 4ZZ 0.07718 -0.15536 -0.25886 -0.13890 -0.04269 28 4XY -0.21419 0.00983 0.45027 -0.04887 -0.16222 29 4XZ -0.19432 0.08188 -0.08849 0.31612 -0.40674 30 4YZ -0.17040 -0.12536 0.54981 -0.35504 -0.12899 31 3 C 1S 0.02908 -0.00669 0.00767 0.12079 0.03894 32 2S -0.03911 -0.15650 -0.11769 0.97273 -0.16745 33 2PX -0.23070 -0.02940 0.07796 -0.20798 -0.32214 34 2PY 0.16217 -0.18546 -0.22732 -0.25202 0.09904 35 2PZ -0.13733 0.05228 0.05161 0.04576 -0.23229 36 3S -0.65941 0.62633 -0.09867 -6.63906 -1.09990 37 3PX -0.17328 0.06103 -0.02379 -0.68663 -0.41809 38 3PY 0.17368 -0.27702 -0.20669 -2.67547 0.35470 39 3PZ -0.21370 0.56422 0.14247 -2.30742 -0.37826 40 4XX -0.00435 0.24309 0.19704 0.15574 -0.21487 41 4YY -0.04880 -0.45537 -0.45728 -0.52104 0.21546 42 4ZZ 0.07710 0.15501 0.25917 0.13865 -0.04295 43 4XY 0.21412 0.00962 0.45020 -0.04892 0.16207 44 4XZ -0.19450 -0.08168 0.08832 -0.31600 -0.40679 45 4YZ 0.17050 -0.12580 0.54957 -0.35534 0.12872 46 4 H 1S -0.08438 0.00008 0.00000 0.00001 -0.00551 47 2S 0.17881 -0.00006 -0.00004 -0.00009 -0.13111 48 5 H 1S -0.06427 -0.00006 -0.00002 0.00004 -0.04323 49 2S 0.23637 -0.00028 -0.00008 -0.00004 -0.14862 50 6 H 1S 0.00380 -0.10513 0.29937 -0.24559 0.03576 51 2S 0.05353 0.08977 -0.13574 0.84914 0.04412 52 7 H 1S 0.00383 0.10517 -0.29928 0.24545 0.03598 53 2S 0.05348 -0.08980 0.13571 -0.84915 0.04400 54 8 O 1S -0.05220 0.01498 -0.03215 -0.02765 -0.00568 55 2S -0.46890 0.35571 -0.05499 -0.86402 -0.06479 56 2PX -0.00106 0.00225 -0.03820 0.04639 0.06105 57 2PY 0.05347 -0.00393 0.02762 -0.04406 0.05830 58 2PZ -0.00239 0.02430 -0.02729 0.00989 0.04422 59 3S 1.72153 -1.11625 0.43454 2.95610 0.22963 60 3PX -0.16169 0.06190 0.20985 -0.61911 -1.11600 61 3PY 0.37182 -0.34705 0.08700 0.98616 -0.37442 62 3PZ -0.06099 -0.09173 0.14187 -0.13862 -0.84277 63 4XX 0.21318 0.04140 0.04619 0.03801 0.28940 64 4YY -0.39478 -0.15469 -0.15083 0.24906 -0.33530 65 4ZZ -0.05605 0.08939 -0.08018 -0.26180 0.07954 66 4XY 0.19339 -0.12658 0.41806 0.03767 -0.63651 67 4XZ 0.58554 -0.08098 0.19673 0.16369 0.25347 68 4YZ 0.18150 -0.11998 0.26972 0.14611 -0.48906 69 9 O 1S -0.05218 -0.01490 0.03215 0.02767 -0.00570 70 2S -0.46884 -0.35474 0.05489 0.86431 -0.06462 71 2PX -0.00107 -0.00226 0.03827 -0.04641 0.06099 72 2PY -0.05348 -0.00389 0.02759 -0.04406 -0.05835 73 2PZ -0.00239 -0.02425 0.02735 -0.00989 0.04419 74 3S 1.72138 1.11298 -0.43436 -2.95692 0.22940 75 3PX -0.16191 -0.06206 -0.21065 0.61945 -1.11568 76 3PY -0.37159 -0.34602 0.08724 0.98633 0.37483 77 3PZ -0.06115 0.09129 -0.14252 0.13888 -0.84254 78 4XX 0.21316 -0.04153 -0.04600 -0.03812 0.28960 79 4YY -0.39476 0.15507 0.15054 -0.24904 -0.33577 80 4ZZ -0.05593 -0.08930 0.08035 0.26193 0.07962 81 4XY -0.19357 -0.12605 0.41867 0.03765 0.63609 82 4XZ 0.58537 0.08021 -0.19642 -0.16386 0.25376 83 4YZ -0.18161 -0.11947 0.27015 0.14608 0.48877 84 10 C 1S -0.01255 -0.04816 -0.00917 -0.00098 -0.00817 85 2S -0.04422 -0.38406 -0.01050 -0.13591 0.04169 86 2PX -0.02485 -0.07642 -0.00394 -0.02554 0.02061 87 2PY -0.03273 -0.12062 -0.00624 -0.05024 0.01399 88 2PZ -0.03470 -0.21671 -0.03260 0.08405 -0.00874 89 3S 0.29109 3.31033 0.37192 -0.73186 0.07409 90 3PX 0.03244 -0.30427 -0.04454 0.48037 -0.05328 91 3PY -0.04478 0.09551 0.08030 -0.23387 -0.08181 92 3PZ -0.15200 -1.28593 -0.10391 -0.07113 0.01697 93 4XX -0.04709 0.00125 -0.02807 0.05004 -0.02623 94 4YY -0.02868 -0.33418 -0.00150 -0.16113 -0.03511 95 4ZZ 0.07339 0.35932 0.00833 0.14085 0.00756 96 4XY 0.02147 0.02133 0.00261 0.08706 0.02717 97 4XZ 0.01711 0.15214 0.01274 0.03127 -0.02589 98 4YZ 0.05987 0.07803 0.02329 0.06334 0.01372 99 11 C 1S -0.01251 0.04814 0.00917 0.00097 -0.00819 100 2S -0.04418 0.38436 0.01056 0.13566 0.04138 101 2PX -0.02477 0.07640 0.00395 0.02556 0.02054 102 2PY 0.03243 -0.12087 -0.00630 -0.05017 -0.01391 103 2PZ -0.03428 0.21645 0.03259 -0.08397 -0.00888 104 3S 0.28848 -3.31006 -0.37195 0.73197 0.07619 105 3PX 0.03332 0.30399 0.04454 -0.48016 -0.05328 106 3PY 0.04430 0.09444 0.08025 -0.23389 0.08201 107 3PZ -0.15058 1.28603 0.10408 0.07070 0.01607 108 4XX -0.04718 -0.00138 0.02808 -0.04992 -0.02619 109 4YY -0.02768 0.33394 0.00144 0.16097 -0.03530 110 4ZZ 0.07259 -0.35912 -0.00833 -0.14079 0.00780 111 4XY -0.02134 0.02149 0.00261 0.08712 -0.02712 112 4XZ 0.01667 -0.15205 -0.01276 -0.03135 -0.02576 113 4YZ -0.05960 0.07872 0.02332 0.06372 -0.01384 114 12 C 1S -0.00281 -0.09466 -0.00775 0.04367 -0.01211 115 2S -0.03079 -1.13397 -0.24493 0.84436 -0.07046 116 2PX -0.03289 -0.16039 -0.00545 0.04552 -0.01104 117 2PY -0.00921 0.02851 0.03843 -0.09015 -0.00400 118 2PZ -0.05487 0.00096 0.03216 0.12163 -0.02458 119 3S 0.17365 5.54310 0.56189 -2.66127 0.51456 120 3PX -0.13078 -0.23326 0.05586 0.04223 -0.11259 121 3PY -0.00660 -2.59904 -0.28780 1.39484 -0.23314 122 3PZ -0.30013 0.38205 -0.03954 0.23538 -0.25423 123 4XX 0.06554 -0.16668 -0.01081 -0.22807 0.03346 124 4YY 0.06109 0.20007 0.00845 -0.07751 0.00173 125 4ZZ -0.10152 0.25618 0.08443 0.06333 -0.02189 126 4XY 0.10642 0.21873 -0.00808 -0.00135 0.06232 127 4XZ -0.01257 0.30940 0.01198 0.00412 0.04571 128 4YZ 0.11127 -0.06973 0.00354 -0.15075 0.06056 129 13 C 1S 0.00712 0.05740 0.00225 -0.02093 0.01161 130 2S 0.03071 0.35930 -0.06189 -0.06719 0.11729 131 2PX -0.02850 -0.13616 -0.02761 0.06867 -0.02970 132 2PY 0.00018 -0.12449 -0.00893 0.01258 -0.04273 133 2PZ -0.04093 -0.09915 -0.00624 0.04892 -0.03912 134 3S -0.37670 -4.50891 -0.20603 2.12814 -0.55090 135 3PX -0.12323 -1.70137 -0.07892 0.82147 -0.23352 136 3PY -0.14687 0.99555 0.01829 -0.43465 -0.06546 137 3PZ -0.05146 -1.68538 -0.07260 0.79596 -0.11148 138 4XX -0.03891 -0.16578 -0.02334 -0.03558 -0.05372 139 4YY 0.04676 0.16370 0.02477 0.01941 0.00316 140 4ZZ -0.04576 0.00930 0.04292 0.02368 0.00952 141 4XY -0.01490 -0.01150 -0.01538 -0.02894 -0.02429 142 4XZ -0.09927 -0.38128 0.03182 0.11685 -0.07145 143 4YZ -0.01547 0.16264 0.04442 -0.00801 -0.01785 144 14 C 1S 0.00707 -0.05739 -0.00224 0.02094 0.01165 145 2S 0.03020 -0.35943 0.06186 0.06740 0.11758 146 2PX -0.02833 0.13603 0.02758 -0.06868 -0.02973 147 2PY -0.00048 -0.12464 -0.00892 0.01277 0.04275 148 2PZ -0.04083 0.09893 0.00621 -0.04893 -0.03911 149 3S -0.37147 4.50819 0.20584 -2.12842 -0.55376 150 3PX -0.12100 1.70148 0.07887 -0.82189 -0.23452 151 3PY 0.14771 0.99387 0.01820 -0.43395 0.06477 152 3PZ -0.04888 1.68617 0.07257 -0.79661 -0.11230 153 4XX -0.03845 0.16570 0.02333 0.03551 -0.05377 154 4YY 0.04618 -0.16379 -0.02482 -0.01944 0.00309 155 4ZZ -0.04565 -0.00914 -0.04283 -0.02364 0.00962 156 4XY 0.01482 -0.01195 -0.01537 -0.02879 0.02430 157 4XZ -0.09871 0.38109 -0.03185 -0.11693 -0.07158 158 4YZ 0.01602 0.16238 0.04446 -0.00793 0.01773 159 15 C 1S -0.00268 0.09466 0.00774 -0.04367 -0.01217 160 2S -0.02961 1.13393 0.24494 -0.84437 -0.07125 161 2PX -0.03275 0.16034 0.00548 -0.04559 -0.01112 162 2PY 0.00923 0.02851 0.03846 -0.09003 0.00399 163 2PZ -0.05492 -0.00101 -0.03211 -0.12174 -0.02451 164 3S 0.16682 -5.54279 -0.56170 2.66140 0.51807 165 3PX -0.13000 0.23201 -0.05604 -0.04204 -0.11233 166 3PY 0.00364 -2.59871 -0.28763 1.39564 0.23492 167 3PZ -0.30059 -0.38510 0.03923 -0.23384 -0.25360 168 4XX 0.06605 0.16672 0.01079 0.22801 0.03333 169 4YY 0.06116 -0.19975 -0.00846 0.07772 0.00201 170 4ZZ -0.10237 -0.25645 -0.08442 -0.06341 -0.02182 171 4XY -0.10606 0.21860 -0.00810 -0.00137 -0.06244 172 4XZ -0.01311 -0.30922 -0.01192 -0.00397 0.04578 173 4YZ -0.11123 -0.06981 0.00362 -0.15057 -0.06043 174 16 H 1S 0.00449 -0.17641 -0.01472 -0.02006 0.02036 175 2S -0.03958 -0.07161 0.02131 -0.11122 0.00084 176 17 H 1S -0.00161 0.12351 0.00681 -0.05948 -0.03004 177 2S 0.03837 0.01670 0.02106 -0.19942 -0.03058 178 18 H 1S -0.05951 -0.12717 -0.00992 0.01858 -0.00850 179 2S 0.02830 0.59894 0.07955 -0.25637 0.06736 180 19 H 1S 0.05525 0.11376 -0.01003 -0.00787 0.03102 181 2S -0.00705 -0.59142 -0.01264 0.27270 -0.03235 182 20 H 1S 0.05508 -0.11364 0.01003 0.00781 0.03109 183 2S -0.00624 0.59141 0.01263 -0.27288 -0.03270 184 21 H 1S -0.05942 0.12697 0.00993 -0.01844 -0.00863 185 2S 0.02749 -0.59888 -0.07947 0.25655 0.06772 186 22 H 1S 0.00461 0.17650 0.01471 0.02001 0.02017 187 2S -0.03966 0.07161 -0.02133 0.11119 0.00070 188 23 H 1S -0.00170 -0.12354 -0.00683 0.05943 -0.03001 189 2S 0.03818 -0.01681 -0.02110 0.19956 -0.03058 176 177 178 179 180 V V V V V Eigenvalues -- 2.94540 3.11854 3.14241 4.01457 4.14541 1 1 C 1S -0.00001 0.00000 0.00000 -0.13443 -0.00035 2 2S -0.00007 0.00002 0.00007 1.13653 0.00194 3 2PX -0.00002 -0.00003 -0.00001 0.15861 0.00009 4 2PY -0.11221 -0.27234 -0.03981 -0.00004 0.08167 5 2PZ -0.00003 -0.00003 0.00001 0.12012 0.00011 6 3S 0.00030 -0.00002 -0.00019 -1.95732 0.00097 7 3PX -0.00018 -0.00002 0.00012 0.63047 0.00025 8 3PY -0.05801 -0.73752 -0.22785 -0.00030 0.33588 9 3PZ 0.00001 -0.00004 -0.00005 0.54718 0.00001 10 4XX 0.00000 0.00005 0.00000 -0.65724 -0.00132 11 4YY 0.00003 -0.00010 -0.00003 -0.48632 -0.00135 12 4ZZ -0.00001 0.00005 0.00000 -0.63971 -0.00132 13 4XY 0.08103 0.33275 0.07071 -0.00001 0.04799 14 4XZ 0.00003 0.00005 -0.00001 -0.04876 0.00007 15 4YZ 0.05563 0.26743 0.06462 -0.00001 0.09004 16 2 C 1S 0.02477 -0.06935 -0.04058 -0.02842 0.08521 17 2S 0.31527 -0.38772 -0.23897 0.40616 -0.97423 18 2PX -0.04765 0.38481 0.11598 -0.06557 0.15637 19 2PY 0.04588 0.20988 0.05776 -0.06388 -0.10473 20 2PZ 0.02177 0.15902 0.05129 -0.00417 0.06627 21 3S -1.69508 3.66839 2.25870 -0.95720 2.91766 22 3PX -0.22867 1.03386 0.53546 -0.35939 1.15728 23 3PY 0.69975 -0.64407 -0.77185 -0.09281 -0.62758 24 3PZ -0.66360 1.80985 1.03297 -0.41193 1.55241 25 4XX 0.01624 0.31805 0.08908 -0.12929 0.47871 26 4YY -0.10591 -0.23468 -0.02823 -0.14080 0.58726 27 4ZZ -0.02116 0.02367 -0.00398 -0.12518 0.44479 28 4XY -0.02158 0.39802 0.12992 0.07723 -0.01363 29 4XZ -0.06285 0.47589 0.17010 -0.06819 0.13024 30 4YZ 0.01785 0.29590 0.11409 0.05907 -0.03215 31 3 C 1S -0.02478 0.06936 0.04059 -0.02839 -0.08420 32 2S -0.31529 0.38771 0.23889 0.40538 0.96820 33 2PX 0.04762 -0.38468 -0.11595 -0.06543 -0.15624 34 2PY 0.04593 0.20990 0.05777 0.06398 -0.10499 35 2PZ -0.02176 -0.15894 -0.05129 -0.00416 -0.06610 36 3S 1.69523 -3.66810 -2.25873 -0.95362 -2.92116 37 3PX 0.22851 -1.03361 -0.53539 -0.35785 -1.15757 38 3PY 0.69928 -0.64347 -0.77143 0.09423 -0.62671 39 3PZ 0.66380 -1.81013 -1.03331 -0.41017 -1.55322 40 4XX -0.01632 -0.31790 -0.08905 -0.12901 -0.47462 41 4YY 0.10592 0.23450 0.02820 -0.14031 -0.58370 42 4ZZ 0.02118 -0.02353 0.00406 -0.12497 -0.44092 43 4XY -0.02153 0.39811 0.12994 -0.07715 -0.01383 44 4XZ 0.06275 -0.47574 -0.17009 -0.06802 -0.13022 45 4YZ 0.01787 0.29605 0.11414 -0.05901 -0.03224 46 4 H 1S 0.00001 0.00000 -0.00001 0.23942 0.00013 47 2S 0.00003 -0.00001 -0.00004 -0.02005 -0.00042 48 5 H 1S -0.00004 0.00001 0.00003 0.23589 0.00019 49 2S -0.00003 -0.00004 0.00005 -0.03420 -0.00041 50 6 H 1S 0.01646 0.13465 0.08502 0.10885 -0.08356 51 2S -0.21034 0.32323 0.26872 -0.06755 0.47199 52 7 H 1S -0.01650 -0.13467 -0.08505 0.10880 0.08318 53 2S 0.21017 -0.32327 -0.26866 -0.06686 -0.47104 54 8 O 1S 0.00806 0.00068 0.00885 -0.38671 -0.39435 55 2S 0.17396 -0.47691 -0.25804 -0.42743 -0.60948 56 2PX 0.01080 0.00848 0.00187 0.05445 0.08231 57 2PY 0.01736 0.03111 0.00868 -0.13423 -0.16571 58 2PZ 0.00767 0.00315 -0.00838 0.02324 0.00595 59 3S -0.70451 1.70472 0.86514 4.74880 5.28729 60 3PX 0.14357 -1.40335 -0.55731 -0.20652 -0.90068 61 3PY -0.24070 0.09038 0.14505 0.98142 0.83657 62 3PZ 0.03833 -0.92593 -0.31432 -0.06735 -0.43208 63 4XX -0.01712 0.46250 0.21145 -1.22805 -1.15401 64 4YY -0.02744 -0.32187 -0.06222 -1.13714 -1.25154 65 4ZZ 0.04517 0.12498 0.06106 -1.31256 -1.33934 66 4XY 0.01048 -0.43600 -0.14794 0.05854 -0.15405 67 4XZ -0.03388 0.37528 0.11862 0.10948 0.23612 68 4YZ -0.03383 -0.33877 -0.10296 0.07382 -0.07792 69 9 O 1S -0.00807 -0.00067 -0.00885 -0.38706 0.39406 70 2S -0.17388 0.47700 0.25797 -0.42795 0.60912 71 2PX -0.01081 -0.00847 -0.00186 0.05451 -0.08205 72 2PY 0.01737 0.03111 0.00867 0.13435 -0.16561 73 2PZ -0.00765 -0.00311 0.00839 0.02331 -0.00584 74 3S 0.70435 -1.70506 -0.86498 4.75378 -5.28375 75 3PX -0.14368 1.40360 0.55733 -0.20745 0.90062 76 3PY -0.24066 0.09012 0.14487 -0.98220 0.83583 77 3PZ -0.03855 0.92589 0.31434 -0.06805 0.43235 78 4XX 0.01711 -0.46275 -0.21150 -1.22908 1.15275 79 4YY 0.02743 0.32211 0.06230 -1.13820 1.25090 80 4ZZ -0.04525 -0.12502 -0.06105 -1.31381 1.33819 81 4XY 0.01058 -0.43592 -0.14789 -0.05840 -0.15442 82 4XZ 0.03392 -0.37541 -0.11864 0.10966 -0.23644 83 4YZ -0.03372 -0.33859 -0.10292 -0.07370 -0.07825 84 10 C 1S -0.00060 -0.01402 0.03735 0.02976 -0.02167 85 2S 0.04371 -0.14521 -0.04836 -0.22049 0.42688 86 2PX -0.03689 -0.02654 0.02331 -0.00302 0.06491 87 2PY -0.13510 -0.01308 0.06186 -0.01674 0.00261 88 2PZ -0.13580 0.03229 0.16977 0.00477 0.02972 89 3S 0.38552 0.09478 -1.47552 -0.08451 -1.11099 90 3PX -0.10946 0.34215 0.28700 0.10382 -0.04182 91 3PY -0.70269 0.02171 -0.09970 -0.00295 -0.36793 92 3PZ -0.60837 -0.13227 0.37280 0.05170 0.66587 93 4XX 0.02123 -0.02877 0.20360 0.14134 -0.11713 94 4YY -0.36810 0.00836 0.00168 0.11681 -0.21719 95 4ZZ 0.35092 0.04550 -0.07796 0.09729 -0.21129 96 4XY 0.03143 0.05177 -0.05025 0.01102 0.00125 97 4XZ 0.12132 -0.01067 0.00883 -0.02896 -0.07422 98 4YZ 0.09002 0.10449 -0.29915 -0.00511 -0.00879 99 11 C 1S 0.00061 0.01401 -0.03735 0.02978 0.02239 100 2S -0.04360 0.14515 0.04824 -0.22090 -0.43132 101 2PX 0.03687 0.02655 -0.02328 -0.00305 -0.06483 102 2PY -0.13526 -0.01304 0.06206 0.01671 0.00274 103 2PZ 0.13564 -0.03225 -0.16969 0.00485 -0.02960 104 3S -0.38560 -0.09487 1.47557 -0.08444 1.10820 105 3PX 0.10923 -0.34199 -0.28687 0.10430 0.04192 106 3PY -0.70324 0.02152 -0.09934 0.00303 -0.36774 107 3PZ 0.60784 0.13215 -0.37301 0.05122 -0.66625 108 4XX -0.02123 0.02879 -0.20360 0.14145 0.12000 109 4YY 0.36793 -0.00858 -0.00115 0.11697 0.21967 110 4ZZ -0.35080 -0.04534 0.07749 0.09744 0.21400 111 4XY 0.03159 0.05174 -0.05021 -0.01103 0.00118 112 4XZ -0.12122 0.01064 -0.00903 -0.02903 0.07412 113 4YZ 0.09084 0.10454 -0.29925 0.00511 -0.00863 114 12 C 1S -0.00175 0.01124 0.06203 0.00819 0.00003 115 2S -0.31239 0.48361 0.29664 -0.24840 0.62412 116 2PX 0.21758 -0.03703 0.17083 0.00101 0.03619 117 2PY 0.14365 -0.06942 0.02699 0.01254 -0.00701 118 2PZ 0.23492 0.03057 0.11801 -0.00974 0.02517 119 3S -0.03072 -1.12612 -2.67236 0.49376 -2.00616 120 3PX 0.88942 -0.04989 0.18054 -0.10377 0.00092 121 3PY -0.19738 0.62519 1.30777 -0.30815 1.20484 122 3PZ 1.12370 0.16008 -0.18649 -0.15991 -0.05880 123 4XX -0.13990 -0.10701 -0.13724 0.10945 -0.22568 124 4YY -0.01606 -0.18349 0.42919 0.07569 -0.15466 125 4ZZ 0.16242 0.10057 -0.33713 0.09024 -0.20135 126 4XY -0.39703 -0.00230 0.03373 0.02240 -0.00558 127 4XZ -0.18662 0.14183 -0.43529 0.01663 -0.09943 128 4YZ -0.45270 -0.04003 -0.00422 0.04398 -0.00499 129 13 C 1S -0.00085 0.00065 -0.06055 -0.01623 0.00251 130 2S 0.02340 -0.20228 -0.01460 0.23521 -0.43474 131 2PX 0.17141 -0.00286 0.08728 -0.02896 0.03971 132 2PY 0.40609 0.02184 -0.08227 -0.03413 -0.02048 133 2PZ 0.15480 0.02010 0.05241 -0.03514 0.04038 134 3S -0.27618 1.00340 2.83967 -0.39755 2.10585 135 3PX 0.62738 0.42743 0.94527 -0.18668 0.85736 136 3PY 1.48708 -0.16125 -0.77529 -0.05019 -0.65826 137 3PZ 0.39979 0.21279 0.96027 -0.09644 0.67102 138 4XX 0.36786 0.06788 -0.13309 -0.13309 0.16070 139 4YY -0.65103 -0.10220 0.38408 -0.08734 0.20994 140 4ZZ 0.24749 0.11777 -0.31698 -0.09117 0.09464 141 4XY 0.28266 -0.20229 0.53102 -0.01351 0.03070 142 4XZ 0.38296 0.05068 0.04231 -0.04464 0.07953 143 4YZ 0.30897 -0.13831 0.42410 -0.00519 0.03906 144 14 C 1S 0.00085 -0.00064 0.06055 -0.01624 -0.00164 145 2S -0.02340 0.20222 0.01461 0.23502 0.42871 146 2PX -0.17130 0.00287 -0.08731 -0.02890 -0.03969 147 2PY 0.40626 0.02187 -0.08218 0.03416 -0.02064 148 2PZ -0.15442 -0.02007 -0.05249 -0.03508 -0.04048 149 3S 0.27612 -1.00308 -2.83963 -0.39569 -2.10702 150 3PX -0.62698 -0.42744 -0.94553 -0.18588 -0.85738 151 3PY 1.48766 -0.16110 -0.77422 0.05036 -0.65758 152 3PZ -0.39837 -0.21306 -0.96106 -0.09564 -0.67145 153 4XX -0.36774 -0.06794 0.13333 -0.13304 -0.15719 154 4YY 0.65042 0.10253 -0.38499 -0.08735 -0.20680 155 4ZZ -0.24698 -0.11801 0.31765 -0.09113 -0.09116 156 4XY 0.28330 -0.20217 0.53094 0.01354 0.03080 157 4XZ -0.38260 -0.05094 -0.04175 -0.04455 -0.07949 158 4YZ 0.31002 -0.13803 0.42337 0.00518 0.03899 159 15 C 1S 0.00175 -0.01124 -0.06203 0.00819 0.00055 160 2S 0.31238 -0.48348 -0.29659 -0.24807 -0.62799 161 2PX -0.21753 0.03699 -0.17084 0.00098 -0.03598 162 2PY 0.14393 -0.06942 0.02714 -0.01248 -0.00720 163 2PZ -0.23476 -0.03066 -0.11802 -0.00968 -0.02523 164 3S 0.03080 1.12576 2.67226 0.49261 2.00531 165 3PX -0.88955 0.05004 -0.18021 -0.10294 -0.00004 166 3PY -0.19609 0.62556 1.30778 0.30736 1.20536 167 3PZ -1.12387 -0.15904 0.18786 -0.15910 0.06079 168 4XX 0.13971 0.10699 0.13728 0.10929 0.22785 169 4YY 0.01702 0.18353 -0.42921 0.07572 0.15705 170 4ZZ -0.16321 -0.10063 0.33708 0.09009 0.20321 171 4XY -0.39726 -0.00211 0.03310 -0.02239 -0.00552 172 4XZ 0.18609 -0.14175 0.43539 0.01658 0.09922 173 4YZ -0.45252 -0.03966 -0.00518 -0.04390 -0.00505 174 16 H 1S -0.02583 -0.01698 -0.03984 -0.00055 0.13837 175 2S 0.02436 -0.13224 0.05343 -0.07341 -0.18754 176 17 H 1S 0.00579 -0.03412 -0.03543 -0.01963 0.01116 177 2S 0.00708 -0.13269 -0.10845 0.05744 0.16621 178 18 H 1S 0.02707 0.07301 -0.20906 -0.00606 -0.01150 179 2S 0.02926 -0.19025 -0.15937 0.12608 -0.31553 180 19 H 1S 0.00047 -0.12262 0.29144 0.03385 0.00903 181 2S -0.04315 0.12824 0.19091 -0.04195 0.29119 182 20 H 1S -0.00045 0.12258 -0.29145 0.03385 -0.00946 183 2S 0.04318 -0.12833 -0.19098 -0.04176 -0.29052 184 21 H 1S -0.02709 -0.07292 0.20909 -0.00617 0.01118 185 2S -0.02926 0.19041 0.15943 0.12580 0.31635 186 22 H 1S 0.02586 0.01699 0.03987 -0.00055 -0.13861 187 2S -0.02439 0.13223 -0.05347 -0.07336 0.18807 188 23 H 1S -0.00579 0.03411 0.03541 -0.01966 -0.01145 189 2S -0.00715 0.13279 0.10854 0.05719 -0.16537 181 182 183 184 185 V V V V V Eigenvalues -- 4.14963 4.25176 4.27631 4.37382 4.41239 1 1 C 1S 0.05882 0.12869 -0.37523 0.21322 0.00011 2 2S -0.20966 -0.77390 2.06423 -1.32244 -0.00062 3 2PX 0.00010 -0.04782 0.09142 -0.03572 -0.00002 4 2PY 0.00020 0.00004 -0.00004 0.00000 0.01328 5 2PZ 0.00055 -0.06304 0.07428 -0.01727 0.00000 6 3S -0.53385 -0.26934 2.12107 -1.47733 -0.00090 7 3PX 0.10325 -0.11499 -0.14669 0.07372 0.00013 8 3PY 0.00081 0.00010 -0.00003 -0.00011 0.16124 9 3PZ 0.07209 0.00289 -0.10991 -0.01812 0.00000 10 4XX 0.18400 0.50147 -1.42024 0.88546 0.00044 11 4YY 0.19091 0.55625 -1.59611 0.95656 0.00050 12 4ZZ 0.19530 0.52052 -1.43055 0.83471 0.00042 13 4XY 0.00012 0.00002 -0.00002 -0.00001 0.00472 14 4XZ -0.03937 0.02726 -0.01475 0.06239 0.00002 15 4YZ 0.00022 0.00004 -0.00005 0.00000 0.01030 16 2 C 1S -0.18703 0.00969 0.16104 0.26397 -0.07679 17 2S 1.20447 -0.14447 -0.73579 -1.30530 0.68782 18 2PX -0.03513 -0.01748 0.01346 0.00284 0.00561 19 2PY -0.07209 0.04597 0.01040 0.02843 0.05591 20 2PZ -0.03686 -0.01619 0.05511 0.08791 -0.01904 21 3S 0.50153 0.09586 -0.39112 -1.36011 0.27099 22 3PX 0.04429 0.23539 0.09987 0.03330 0.48445 23 3PY 0.06138 -0.10190 0.17141 -0.10452 0.02185 24 3PZ -0.00493 0.24895 -0.09170 -0.30507 0.05959 25 4XX -0.77350 0.05136 0.56949 1.01074 -0.40459 26 4YY -0.67807 0.05361 0.51093 0.89365 -0.43510 27 4ZZ -0.74890 0.08349 0.59896 0.99543 -0.36136 28 4XY -0.02175 0.00478 0.02675 0.04814 -0.02533 29 4XZ -0.01806 0.03982 0.01213 0.06434 0.02343 30 4YZ 0.00334 0.02454 -0.00525 -0.00520 0.01836 31 3 C 1S -0.18744 0.00963 0.16112 0.26385 0.07690 32 2S 1.20925 -0.14378 -0.73654 -1.30444 -0.68829 33 2PX -0.03587 -0.01759 0.01357 0.00285 -0.00565 34 2PY 0.07159 -0.04603 -0.01034 -0.02854 0.05591 35 2PZ -0.03716 -0.01627 0.05517 0.08789 0.01909 36 3S 0.48712 0.09372 -0.38953 -1.35928 -0.27188 37 3PX 0.03861 0.23429 0.10037 0.03371 -0.48454 38 3PY -0.06449 0.10146 -0.17112 0.10461 0.02206 39 3PZ -0.01268 0.24778 -0.09077 -0.30500 -0.05988 40 4XX -0.77582 0.05098 0.56986 1.01018 0.40499 41 4YY -0.68093 0.05322 0.51138 0.89301 0.43545 42 4ZZ -0.75110 0.08315 0.59936 0.99493 0.36177 43 4XY 0.02171 -0.00478 -0.02677 -0.04814 -0.02537 44 4XZ -0.01868 0.03970 0.01218 0.06433 -0.02343 45 4YZ -0.00347 -0.02455 0.00525 0.00517 0.01839 46 4 H 1S -0.00029 -0.04366 0.06502 -0.02096 -0.00001 47 2S 0.06450 0.15746 -0.41796 0.25072 0.00011 48 5 H 1S -0.00817 -0.06384 0.06693 -0.01005 0.00001 49 2S 0.12212 0.05055 -0.41668 0.35687 0.00024 50 6 H 1S 0.08750 0.03289 -0.08394 -0.06488 0.08279 51 2S -0.20445 0.12911 0.05778 0.20584 -0.08503 52 7 H 1S 0.08790 0.03292 -0.08405 -0.06485 -0.08275 53 2S -0.20679 0.12878 0.05811 0.20566 0.08509 54 8 O 1S -0.00314 0.02895 0.09019 -0.12516 -0.08673 55 2S -0.03228 0.12643 0.02136 -0.11053 -0.10930 56 2PX -0.03710 0.00216 0.03241 0.03991 0.03090 57 2PY 0.00547 0.00227 0.04564 -0.07623 -0.04501 58 2PZ -0.02601 -0.00954 0.02170 0.01999 0.01544 59 3S 0.09967 -0.58786 -1.08522 1.73143 1.12171 60 3PX -0.00483 0.06054 0.08102 -0.11328 -0.06460 61 3PY 0.07345 -0.21535 -0.04375 0.17552 0.14965 62 3PZ 0.00087 0.02837 0.09744 0.00889 -0.06120 63 4XX 0.04184 0.07513 0.25198 -0.48741 -0.29914 64 4YY -0.01359 0.00047 0.47411 -0.47307 -0.29020 65 4ZZ 0.02316 0.10034 0.25502 -0.46576 -0.30733 66 4XY -0.04899 -0.02688 0.14961 -0.02450 0.00880 67 4XZ 0.07403 -0.04935 -0.01359 -0.12184 -0.00962 68 4YZ -0.03585 -0.03339 0.12826 -0.00691 0.01202 69 9 O 1S -0.00122 0.02923 0.08997 -0.12527 0.08658 70 2S -0.02928 0.12693 0.02096 -0.11067 0.10913 71 2PX -0.03750 0.00209 0.03247 0.03999 -0.03086 72 2PY -0.00627 -0.00239 -0.04554 0.07629 -0.04493 73 2PZ -0.02604 -0.00955 0.02168 0.02004 -0.01543 74 3S 0.07380 -0.59181 -1.08224 1.73283 -1.11965 75 3PX -0.00043 0.06132 0.08044 -0.11341 0.06440 76 3PY -0.06936 0.21595 0.04323 -0.17571 0.14938 77 3PZ 0.00295 0.02883 0.09721 0.00876 0.06113 78 4XX 0.04748 0.07593 0.25131 -0.48780 0.29865 79 4YY -0.00752 0.00134 0.47349 -0.47346 0.28962 80 4ZZ 0.02968 0.10129 0.25425 -0.46614 0.30682 81 4XY 0.04822 0.02675 -0.14947 0.02451 0.00887 82 4XZ 0.07289 -0.04952 -0.01349 -0.12184 0.00959 83 4YZ 0.03545 0.03331 -0.12816 0.00692 0.01206 84 10 C 1S -0.18548 0.21828 -0.07497 -0.13055 0.14244 85 2S 1.13478 -1.10985 0.45446 0.58298 -0.91480 86 2PX -0.00218 -0.02281 -0.01289 -0.04632 0.02447 87 2PY 0.02815 -0.00531 0.01960 -0.01636 0.05125 88 2PZ -0.01141 -0.04203 0.03406 0.03894 -0.03579 89 3S 0.62670 -0.91446 0.19226 0.56010 -0.14270 90 3PX 0.01221 0.03386 0.07274 0.20291 -0.26862 91 3PY -0.08799 0.06052 -0.00374 -0.03062 0.09498 92 3PZ 0.08465 0.04607 0.02457 -0.07867 -0.23298 93 4XX -0.73004 0.83344 -0.29019 -0.47484 0.56300 94 4YY -0.63576 0.71364 -0.26818 -0.41852 0.65838 95 4ZZ -0.72469 0.81417 -0.32522 -0.44822 0.55122 96 4XY 0.00518 0.00318 -0.00021 -0.00278 -0.02281 97 4XZ 0.00829 -0.01373 -0.02191 0.00074 -0.03394 98 4YZ 0.01919 -0.01089 -0.01271 0.04213 -0.03419 99 11 C 1S -0.18540 0.21836 -0.07506 -0.13028 -0.14239 100 2S 1.13274 -1.11051 0.45555 0.58146 0.91448 101 2PX -0.00251 -0.02285 -0.01280 -0.04635 -0.02448 102 2PY -0.02812 0.00532 -0.01960 0.01625 0.05123 103 2PZ -0.01161 -0.04205 0.03407 0.03893 0.03579 104 3S 0.63266 -0.91392 0.19127 0.55869 0.14247 105 3PX 0.01247 0.03390 0.07235 0.20305 0.26874 106 3PY 0.08610 -0.06078 0.00392 0.03093 0.09472 107 3PZ 0.08136 0.04544 0.02558 -0.07884 0.23319 108 4XX -0.72953 0.83378 -0.29065 -0.47386 -0.56280 109 4YY -0.63476 0.71407 -0.26879 -0.41725 -0.65813 110 4ZZ -0.72372 0.81455 -0.32580 -0.44729 -0.55103 111 4XY -0.00516 -0.00318 0.00023 0.00277 -0.02286 112 4XZ 0.00863 -0.01368 -0.02198 0.00072 0.03391 113 4YZ -0.01914 0.01080 0.01281 -0.04211 -0.03433 114 12 C 1S -0.12009 0.06037 0.01040 -0.11707 -0.19372 115 2S 0.72510 -0.30104 -0.16435 0.47920 0.57238 116 2PX -0.04392 -0.09116 -0.04956 0.00754 -0.09508 117 2PY -0.03293 -0.05405 -0.02786 0.02044 0.05274 118 2PZ 0.01951 -0.10000 -0.02272 0.01145 -0.01600 119 3S 0.30009 -0.45127 -0.16613 0.70147 1.48914 120 3PX -0.04616 0.13255 0.16510 0.06354 -0.06813 121 3PY -0.03547 0.17298 -0.04573 -0.13892 -0.68651 122 3PZ -0.07922 0.15677 0.11590 -0.18381 -0.05774 123 4XX -0.42464 0.29547 0.11889 -0.35193 -0.58974 124 4YY -0.48320 0.24784 0.06060 -0.44180 -0.58279 125 4ZZ -0.35746 0.19182 0.13293 -0.35444 -0.51786 126 4XY 0.01572 0.08482 -0.00098 -0.02909 0.04479 127 4XZ 0.05945 0.04975 0.05090 -0.03181 0.13072 128 4YZ -0.01735 0.09870 -0.00037 0.00209 0.02010 129 13 C 1S -0.16519 -0.26672 -0.14237 -0.04970 -0.25006 130 2S 1.16035 1.46513 0.80348 0.29749 1.44873 131 2PX -0.00208 -0.10450 -0.04650 0.00687 -0.06344 132 2PY -0.04832 -0.05339 -0.04287 0.00546 0.17238 133 2PZ 0.02088 -0.07000 -0.01529 0.03082 -0.01487 134 3S 0.22908 1.09162 0.62577 -0.08073 0.73527 135 3PX -0.06990 0.24387 0.09257 -0.06586 -0.15471 136 3PY 0.02014 0.00053 0.08853 -0.03529 -0.25334 137 3PZ -0.08319 0.15984 0.01001 -0.08910 -0.30389 138 4XX -0.66061 -1.04149 -0.53134 -0.14929 -0.94207 139 4YY -0.61477 -0.90892 -0.49983 -0.17525 -1.18171 140 4ZZ -0.65042 -1.04312 -0.57040 -0.19594 -0.94810 141 4XY 0.00637 -0.02333 -0.01496 0.02129 -0.03248 142 4XZ -0.00752 -0.03381 -0.02612 -0.00585 -0.00385 143 4YZ 0.01070 -0.03057 -0.00123 0.04171 0.01208 144 14 C 1S -0.16524 -0.26682 -0.14235 -0.04969 0.24992 145 2S 1.16293 1.46611 0.80289 0.29738 -1.44802 146 2PX -0.00227 -0.10451 -0.04645 0.00689 0.06344 147 2PY 0.04816 0.05338 0.04293 -0.00550 0.17234 148 2PZ 0.02071 -0.06997 -0.01521 0.03087 0.01503 149 3S 0.21815 1.09019 0.62763 -0.08108 -0.73492 150 3PX -0.07445 0.24314 0.09340 -0.06588 0.15475 151 3PY -0.02358 -0.00115 -0.08780 0.03518 -0.25360 152 3PZ -0.08676 0.15924 0.01061 -0.08919 0.30364 153 4XX -0.66162 -1.04198 -0.53107 -0.14919 0.94156 154 4YY -0.61608 -0.90960 -0.49948 -0.17507 1.18125 155 4ZZ -0.65109 -1.04352 -0.57022 -0.19591 0.94758 156 4XY -0.00619 0.02342 0.01495 -0.02131 -0.03244 157 4XZ -0.00797 -0.03383 -0.02602 -0.00583 0.00382 158 4YZ -0.01045 0.03074 0.00127 -0.04175 0.01231 159 15 C 1S -0.12009 0.06025 0.01039 -0.11721 0.19361 160 2S 0.72182 -0.30092 -0.16354 0.47975 -0.57183 161 2PX -0.04415 -0.09120 -0.04947 0.00754 0.09508 162 2PY 0.03289 0.05414 0.02787 -0.02049 0.05269 163 2PZ 0.01939 -0.09998 -0.02270 0.01149 0.01602 164 3S 0.31053 -0.44912 -0.16818 0.70215 -1.48867 165 3PX -0.04610 0.13248 0.16488 0.06377 0.06795 166 3PY 0.04181 -0.17208 0.04446 0.13926 -0.68649 167 3PZ -0.07886 0.15663 0.11577 -0.18353 0.05710 168 4XX -0.42344 0.29517 0.11859 -0.35244 0.58943 169 4YY -0.48241 0.24774 0.06033 -0.44226 0.58235 170 4ZZ -0.35637 0.19139 0.13259 -0.35481 0.51750 171 4XY -0.01583 -0.08490 0.00091 0.02914 0.04490 172 4XZ 0.05996 0.04975 0.05076 -0.03173 -0.13067 173 4YZ 0.01716 -0.09866 0.00024 -0.00210 0.02016 174 16 H 1S 0.06731 -0.06220 0.02049 0.02520 -0.01991 175 2S -0.20621 0.19549 -0.11107 -0.28520 0.22906 176 17 H 1S 0.06533 -0.05771 0.02672 0.04832 0.08857 177 2S -0.21173 0.22656 -0.03176 -0.00460 -0.13207 178 18 H 1S 0.07157 -0.03248 0.00767 0.04341 0.06644 179 2S -0.09993 -0.00044 0.03308 -0.08651 0.06193 180 19 H 1S 0.07481 0.10954 0.05140 0.04728 0.06831 181 2S -0.16639 -0.14064 -0.14133 -0.08947 -0.26297 182 20 H 1S 0.07478 0.10957 0.05141 0.04725 -0.06824 183 2S -0.16800 -0.14095 -0.14097 -0.08949 0.26288 184 21 H 1S 0.07163 -0.03243 0.00772 0.04343 -0.06641 185 2S -0.09828 -0.00023 0.03277 -0.08655 -0.06199 186 22 H 1S 0.06662 -0.06233 0.02069 0.02517 0.01989 187 2S -0.20539 0.19568 -0.11117 -0.28498 -0.22916 188 23 H 1S 0.06528 -0.05772 0.02674 0.04835 -0.08858 189 2S -0.21252 0.22634 -0.03139 -0.00497 0.13213 186 187 188 189 V V V V Eigenvalues -- 4.46798 4.51207 4.67794 4.94099 1 1 C 1S -0.11573 -0.00009 -0.00004 -0.00005 2 2S 0.50915 0.00044 0.00011 0.00003 3 2PX 0.05966 0.00001 0.00000 0.00002 4 2PY 0.00001 -0.02105 0.03222 -0.09738 5 2PZ -0.00510 -0.00003 -0.00001 -0.00003 6 3S 0.91130 0.00103 0.00064 0.00082 7 3PX -0.26939 -0.00025 -0.00014 -0.00042 8 3PY 0.00004 -0.15343 0.06078 -0.06348 9 3PZ 0.11912 0.00002 0.00000 -0.00002 10 4XX -0.42928 -0.00034 -0.00013 -0.00010 11 4YY -0.43495 -0.00038 -0.00015 -0.00016 12 4ZZ -0.41254 -0.00032 -0.00012 -0.00014 13 4XY -0.00001 0.01751 0.01882 0.01151 14 4XZ 0.00653 -0.00001 0.00001 0.00003 15 4YZ 0.00001 -0.01211 0.00997 -0.02646 16 2 C 1S 0.02424 0.13492 -0.30049 0.23021 17 2S 0.11112 -0.72345 1.06907 0.01833 18 2PX 0.01058 -0.02452 0.01721 -0.06013 19 2PY -0.00808 -0.06339 0.11932 -0.04049 20 2PZ -0.01393 0.00661 -0.13866 0.05137 21 3S -0.50404 -0.96106 4.07493 -6.14154 22 3PX 0.07901 0.32721 0.34578 -0.42279 23 3PY -0.12355 -0.03476 -1.29873 1.48436 24 3PZ -0.12300 0.20542 1.13398 -2.20097 25 4XX -0.02091 0.52268 -1.03469 0.46133 26 4YY 0.02658 0.64140 -1.20069 0.65612 27 4ZZ 0.03570 0.52717 -1.02477 0.54540 28 4XY 0.01804 0.01246 0.01082 0.00293 29 4XZ 0.01692 0.03463 0.00669 -0.01267 30 4YZ -0.01212 0.03559 -0.04756 0.02874 31 3 C 1S 0.02423 -0.13513 0.30051 -0.23015 32 2S 0.11118 0.72438 -1.06909 -0.01852 33 2PX 0.01056 0.02456 -0.01719 0.06012 34 2PY 0.00807 -0.06341 0.11924 -0.04048 35 2PZ -0.01397 -0.00668 0.13873 -0.05133 36 3S -0.50432 0.96250 -4.07478 6.14159 37 3PX 0.07917 -0.32713 -0.34567 0.42255 38 3PY 0.12367 -0.03476 -1.29831 1.48338 39 3PZ -0.12289 -0.20511 -1.13443 2.20153 40 4XX -0.02096 -0.52347 1.03474 -0.46106 41 4YY 0.02650 -0.64211 1.20077 -0.65597 42 4ZZ 0.03566 -0.52794 1.02477 -0.54522 43 4XY -0.01805 0.01248 0.01082 0.00298 44 4XZ 0.01688 -0.03464 -0.00665 0.01272 45 4YZ 0.01209 0.03555 -0.04746 0.02869 46 4 H 1S 0.03902 0.00000 -0.00001 0.00000 47 2S -0.02744 -0.00006 -0.00005 0.00006 48 5 H 1S -0.02991 -0.00005 -0.00003 -0.00007 49 2S -0.28797 -0.00026 -0.00015 -0.00012 50 6 H 1S 0.02244 0.04905 0.09285 0.00961 51 2S 0.07350 0.26711 0.15861 -0.33360 52 7 H 1S 0.02251 -0.04902 -0.09288 -0.00963 53 2S 0.07351 -0.26728 -0.15857 0.33361 54 8 O 1S 0.01813 0.05510 -0.07006 0.16295 55 2S -0.00137 0.03901 -0.12669 0.45022 56 2PX 0.00497 -0.04059 0.02182 -0.05017 57 2PY 0.00992 0.04069 -0.02917 0.06788 58 2PZ 0.02034 -0.00160 0.02048 -0.01049 59 3S -0.21231 -0.55947 1.50725 -3.31277 60 3PX -0.05945 -0.01178 -0.23709 0.78341 61 3PY -0.04234 -0.07857 0.20263 -0.52499 62 3PZ -0.10878 -0.08211 -0.06606 0.27095 63 4XX 0.07179 0.22399 -0.24271 0.43808 64 4YY 0.10207 0.18720 -0.24347 0.51748 65 4ZZ 0.04805 0.21505 -0.26318 0.56230 66 4XY 0.02729 -0.03454 0.03807 0.04446 67 4XZ 0.02600 0.04684 -0.10479 -0.01291 68 4YZ 0.02406 -0.04312 0.02545 -0.00462 69 9 O 1S 0.01818 -0.05493 0.07014 -0.16286 70 2S -0.00128 -0.03873 0.12689 -0.45003 71 2PX 0.00494 0.04054 -0.02186 0.05015 72 2PY -0.00996 0.04060 -0.02922 0.06787 73 2PZ 0.02035 0.00161 -0.02047 0.01054 74 3S -0.21287 0.55689 -1.50855 3.31135 75 3PX -0.05933 0.01200 0.23724 -0.78337 76 3PY 0.04250 -0.07815 0.20295 -0.52468 77 3PZ -0.10877 0.08203 0.06603 -0.27114 78 4XX 0.07192 -0.22342 0.24296 -0.43779 79 4YY 0.10224 -0.18658 0.24373 -0.51713 80 4ZZ 0.04821 -0.21447 0.26342 -0.56205 81 4XY -0.02732 -0.03455 0.03799 0.04444 82 4XZ 0.02596 -0.04677 0.10481 0.01289 83 4YZ -0.02404 -0.04309 0.02544 -0.00461 84 10 C 1S 0.16071 -0.24106 -0.25658 -0.06459 85 2S -0.80432 1.12327 0.98450 0.15952 86 2PX -0.01013 0.01300 -0.01947 0.01599 87 2PY -0.02139 -0.04650 -0.02781 0.01039 88 2PZ -0.07591 0.05315 0.09867 -0.09909 89 3S -1.31194 1.89738 2.71155 3.22236 90 3PX 0.00741 -0.02386 0.27640 -0.70060 91 3PY 0.12249 0.22181 0.49204 0.33791 92 3PZ 0.26711 -0.14137 -0.39123 -0.93756 93 4XX 0.61139 -0.86220 -0.84019 -0.17433 94 4YY 0.54609 -0.98866 -1.01454 -0.22241 95 4ZZ 0.71714 -0.84176 -0.90466 -0.23674 96 4XY 0.03311 -0.03013 0.00555 -0.04173 97 4XZ 0.04909 0.01675 -0.02521 -0.02904 98 4YZ 0.10217 -0.00760 -0.07899 -0.10396 99 11 C 1S 0.16081 0.24110 0.25652 0.06467 100 2S -0.80478 -1.12331 -0.98443 -0.15961 101 2PX -0.01010 -0.01298 0.01947 -0.01598 102 2PY 0.02145 -0.04647 -0.02770 0.01024 103 2PZ -0.07591 -0.05322 -0.09865 0.09900 104 3S -1.31242 -1.89748 -2.71091 -3.22284 105 3PX 0.00716 0.02374 -0.27615 0.70027 106 3PY -0.12279 0.22169 0.49174 0.33700 107 3PZ 0.26699 0.14156 0.39135 0.93819 108 4XX 0.61171 0.86228 0.84003 0.17454 109 4YY 0.54669 0.98878 1.01449 0.22283 110 4ZZ 0.71730 0.84181 0.90437 0.23682 111 4XY -0.03315 -0.03008 0.00559 -0.04173 112 4XZ 0.04900 -0.01677 0.02514 0.02906 113 4YZ -0.10237 -0.00740 -0.07888 -0.10398 114 12 C 1S -0.32028 0.04988 -0.06413 -0.42965 115 2S 1.65259 -0.32385 0.66941 0.64494 116 2PX 0.00604 -0.04610 -0.01320 -0.01993 117 2PY 0.10043 -0.06060 0.03626 0.25074 118 2PZ -0.00270 -0.06019 0.04365 -0.01724 119 3S 2.27001 -0.45710 0.41266 6.94863 120 3PX 0.17440 0.29943 -0.13966 0.06053 121 3PY -0.25770 0.30701 -0.01670 -2.76171 122 3PZ 0.08680 0.17102 0.18088 0.09406 123 4XX -1.21364 0.32859 -0.39057 -1.22790 124 4YY -1.21355 0.22202 -0.31333 -1.25485 125 4ZZ -1.31752 0.15785 -0.43971 -1.29062 126 4XY -0.03867 0.05446 0.05222 -0.06103 127 4XZ -0.10917 0.05128 -0.01529 -0.07655 128 4YZ 0.01871 0.09158 0.01100 0.00326 129 13 C 1S 0.02534 -0.24469 0.02884 0.09522 130 2S -0.11721 1.14807 -0.20878 -0.22926 131 2PX 0.08933 -0.09626 0.01225 0.03643 132 2PY 0.07208 0.10488 -0.01331 0.03236 133 2PZ 0.08059 -0.07623 0.01589 0.05509 134 3S -0.55547 2.57169 -0.16290 -4.58979 135 3PX -0.16710 0.56670 0.06739 -1.58213 136 3PY -0.04248 -0.55667 -0.07374 0.90721 137 3PZ -0.13023 0.46433 0.05603 -1.51385 138 4XX 0.15361 -0.88019 0.11587 0.34150 139 4YY 0.12016 -1.09652 0.20768 0.37189 140 4ZZ 0.15821 -0.90615 0.13292 0.33352 141 4XY 0.10687 -0.05975 0.05279 0.11500 142 4XZ 0.07177 -0.03461 0.04301 0.05814 143 4YZ 0.07982 -0.05922 -0.00127 0.10305 144 14 C 1S 0.02533 0.24466 -0.02884 -0.09529 145 2S -0.11720 -1.14806 0.20881 0.22942 146 2PX 0.08931 0.09625 -0.01226 -0.03649 147 2PY -0.07219 0.10479 -0.01328 0.03237 148 2PZ 0.08053 0.07630 -0.01591 -0.05509 149 3S -0.55594 -2.57107 0.16322 4.58983 150 3PX -0.16728 -0.56661 -0.06733 1.58259 151 3PY 0.04263 -0.55612 -0.07378 0.90569 152 3PZ -0.13041 -0.46468 -0.05606 1.51484 153 4XX 0.15357 0.88006 -0.11588 -0.34166 154 4YY 0.12034 1.09657 -0.20773 -0.37230 155 4ZZ 0.15807 0.90596 -0.13295 -0.33358 156 4XY -0.10697 -0.05968 0.05281 0.11504 157 4XZ 0.07166 0.03454 -0.04296 -0.05799 158 4YZ -0.07990 -0.05898 -0.00132 0.10300 159 15 C 1S -0.32036 -0.04974 0.06419 0.42963 160 2S 1.65282 0.32335 -0.66950 -0.64486 161 2PX 0.00603 0.04605 0.01321 0.01999 162 2PY -0.10046 -0.06063 0.03629 0.25074 163 2PZ -0.00279 0.06013 -0.04365 0.01752 164 3S 2.27076 0.45578 -0.41358 -6.94843 165 3PX 0.17434 -0.29939 0.13960 -0.06142 166 3PY 0.25791 0.30697 -0.01660 -2.76187 167 3PZ 0.08695 -0.17052 -0.18079 -0.09701 168 4XX -1.21388 -0.32814 0.39075 1.22778 169 4YY -1.21379 -0.22171 0.31345 1.25483 170 4ZZ -1.31777 -0.15724 0.43991 1.29053 171 4XY 0.03877 0.05451 0.05219 -0.06114 172 4XZ -0.10915 -0.05115 0.01539 0.07646 173 4YZ -0.01855 0.09154 0.01088 0.00315 174 16 H 1S -0.00848 -0.01953 -0.07006 -0.09352 175 2S 0.20149 -0.19418 -0.38244 0.16371 176 17 H 1S -0.00955 -0.01358 0.01048 0.15024 177 2S 0.13079 0.26366 0.08056 0.18184 178 18 H 1S 0.04908 -0.05149 0.02060 0.06452 179 2S -0.30564 -0.06227 -0.05055 0.23393 180 19 H 1S 0.01691 0.08154 -0.00036 -0.05159 181 2S -0.00527 -0.01353 0.09844 -0.42018 182 20 H 1S 0.01690 -0.08156 0.00033 0.05166 183 2S -0.00533 0.01357 -0.09846 0.42030 184 21 H 1S 0.04913 0.05147 -0.02056 -0.06458 185 2S -0.30560 0.06235 0.05066 -0.23409 186 22 H 1S -0.00848 0.01951 0.07001 0.09352 187 2S 0.20169 0.19437 0.38229 -0.16347 188 23 H 1S -0.00951 0.01358 -0.01047 -0.15025 189 2S 0.13073 -0.26371 -0.08049 -0.18199 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05026 2 2S -0.06625 0.34527 3 2PX -0.01677 0.03086 0.41372 4 2PY 0.00000 0.00000 0.00000 0.28615 5 2PZ -0.01390 0.02447 -0.04563 -0.00001 0.43028 6 3S -0.15485 0.26802 0.04864 0.00000 0.04444 7 3PX -0.00885 0.02083 0.15119 0.00000 -0.01032 8 3PY 0.00000 0.00000 0.00000 0.07633 -0.00001 9 3PZ -0.00984 0.01967 -0.00460 0.00000 0.14693 10 4XX -0.01755 -0.00015 0.01934 0.00000 -0.01355 11 4YY -0.01289 -0.01084 -0.01728 0.00001 -0.01424 12 4ZZ -0.01808 0.00087 -0.00527 -0.00001 0.02499 13 4XY 0.00000 0.00000 0.00000 -0.02187 0.00000 14 4XZ 0.00141 -0.00310 -0.01690 0.00000 -0.00725 15 4YZ 0.00000 0.00000 0.00000 -0.01759 0.00000 16 2 C 1S -0.00286 0.00551 -0.01075 0.00156 -0.00789 17 2S 0.00527 -0.01464 0.02712 -0.00328 0.01967 18 2PX 0.00857 -0.02218 0.02420 -0.03589 0.03153 19 2PY -0.00963 0.03012 -0.01866 -0.01882 -0.01823 20 2PZ 0.00325 -0.00697 0.02244 -0.03850 0.00445 21 3S 0.00621 -0.00846 0.03894 0.01680 0.03285 22 3PX 0.00552 -0.01060 0.01582 -0.03004 0.02373 23 3PY -0.00655 0.01475 -0.00210 -0.02935 -0.00003 24 3PZ 0.00075 0.00350 0.00871 -0.02479 -0.00322 25 4XX -0.00034 0.00101 -0.00386 0.00007 -0.00211 26 4YY 0.00082 -0.00206 0.00327 -0.00247 0.00262 27 4ZZ -0.00094 0.00202 -0.00308 0.00304 -0.00300 28 4XY 0.00144 -0.00332 0.00435 -0.00830 0.00413 29 4XZ 0.00014 0.00031 -0.00285 -0.00027 -0.00257 30 4YZ 0.00161 -0.00379 0.00469 -0.00711 0.00333 31 3 C 1S -0.00286 0.00551 -0.01075 -0.00155 -0.00789 32 2S 0.00527 -0.01464 0.02711 0.00327 0.01967 33 2PX 0.00857 -0.02218 0.02420 0.03588 0.03153 34 2PY 0.00963 -0.03011 0.01865 -0.01884 0.01822 35 2PZ 0.00325 -0.00699 0.02246 0.03849 0.00447 36 3S 0.00621 -0.00846 0.03895 -0.01682 0.03285 37 3PX 0.00552 -0.01060 0.01582 0.03003 0.02374 38 3PY 0.00655 -0.01475 0.00210 -0.02936 0.00003 39 3PZ 0.00075 0.00350 0.00872 0.02477 -0.00320 40 4XX -0.00034 0.00101 -0.00386 -0.00007 -0.00211 41 4YY 0.00082 -0.00206 0.00327 0.00247 0.00263 42 4ZZ -0.00094 0.00202 -0.00308 -0.00304 -0.00300 43 4XY -0.00144 0.00332 -0.00434 -0.00830 -0.00413 44 4XZ 0.00014 0.00031 -0.00285 0.00027 -0.00257 45 4YZ -0.00161 0.00379 -0.00469 -0.00711 -0.00333 46 4 H 1S -0.06080 0.12645 0.26022 -0.00001 -0.09732 47 2S -0.01283 0.03652 0.20699 0.00000 -0.09009 48 5 H 1S -0.06117 0.12669 -0.04742 -0.00002 0.27271 49 2S -0.01243 0.03679 -0.05621 -0.00002 0.22142 50 6 H 1S -0.00715 0.01920 -0.02101 0.02878 -0.01804 51 2S -0.00724 0.02009 -0.02945 0.03087 -0.03035 52 7 H 1S -0.00715 0.01920 -0.02101 -0.02877 -0.01804 53 2S -0.00724 0.02009 -0.02945 -0.03086 -0.03035 54 8 O 1S 0.00253 -0.00045 0.01571 0.02600 0.01271 55 2S -0.00451 -0.00085 -0.03883 -0.06165 -0.02987 56 2PX -0.02609 0.05363 -0.06903 -0.13541 -0.05488 57 2PY -0.05688 0.12372 -0.15499 -0.21759 -0.12976 58 2PZ -0.02094 0.04204 -0.05104 -0.12324 -0.04613 59 3S 0.02394 -0.05729 -0.02302 -0.03413 -0.02404 60 3PX -0.00776 0.01832 -0.04531 -0.05827 -0.01617 61 3PY -0.03330 0.07212 -0.09131 -0.13577 -0.07869 62 3PZ -0.00552 0.01202 -0.01367 -0.05898 -0.03726 63 4XX -0.00018 -0.00015 0.00923 0.00196 -0.00008 64 4YY -0.00695 0.01275 -0.01219 -0.01033 -0.00977 65 4ZZ 0.00038 -0.00093 0.00033 0.00152 0.00865 66 4XY -0.00347 0.00653 0.00199 -0.00371 -0.00409 67 4XZ -0.00129 0.00178 0.00188 -0.00117 0.00326 68 4YZ -0.00313 0.00588 -0.00459 -0.00427 0.00291 69 9 O 1S 0.00253 -0.00045 0.01571 -0.02600 0.01270 70 2S -0.00451 -0.00086 -0.03882 0.06166 -0.02986 71 2PX -0.02608 0.05362 -0.06899 0.13540 -0.05484 72 2PY 0.05688 -0.12374 0.15498 -0.21769 0.12973 73 2PZ -0.02092 0.04201 -0.05099 0.12322 -0.04608 74 3S 0.02394 -0.05729 -0.02301 0.03415 -0.02403 75 3PX -0.00776 0.01832 -0.04530 0.05825 -0.01615 76 3PY 0.03330 -0.07212 0.09130 -0.13582 0.07867 77 3PZ -0.00551 0.01200 -0.01363 0.05896 -0.03723 78 4XX -0.00017 -0.00015 0.00923 -0.00197 -0.00008 79 4YY -0.00695 0.01276 -0.01219 0.01033 -0.00977 80 4ZZ 0.00038 -0.00093 0.00033 -0.00152 0.00865 81 4XY 0.00346 -0.00653 -0.00199 -0.00371 0.00408 82 4XZ -0.00129 0.00177 0.00188 0.00117 0.00326 83 4YZ 0.00313 -0.00588 0.00459 -0.00427 -0.00291 84 10 C 1S -0.00081 0.00178 -0.00161 0.00015 0.00323 85 2S 0.00135 -0.00412 0.00368 -0.00017 -0.00472 86 2PX 0.00374 -0.01045 0.00641 0.00277 -0.02055 87 2PY -0.00011 -0.00054 0.00193 0.00020 0.00508 88 2PZ 0.00055 -0.00090 0.00244 0.00371 -0.00500 89 3S 0.00314 -0.00341 -0.00038 -0.00628 -0.01893 90 3PX 0.00156 -0.00383 0.00199 0.00181 -0.01104 91 3PY -0.00071 0.00121 0.00104 -0.00064 0.00567 92 3PZ -0.00124 0.00029 -0.00145 0.00031 0.00132 93 4XX -0.00008 -0.00015 -0.00005 0.00016 -0.00021 94 4YY -0.00001 -0.00024 0.00025 -0.00010 0.00022 95 4ZZ -0.00016 0.00045 -0.00057 -0.00022 0.00029 96 4XY -0.00018 0.00028 -0.00040 -0.00031 0.00057 97 4XZ 0.00034 -0.00069 0.00051 0.00025 -0.00058 98 4YZ 0.00007 -0.00008 0.00009 -0.00023 0.00013 99 11 C 1S -0.00081 0.00178 -0.00161 -0.00015 0.00324 100 2S 0.00135 -0.00413 0.00369 0.00017 -0.00473 101 2PX 0.00374 -0.01047 0.00642 -0.00276 -0.02058 102 2PY 0.00011 0.00054 -0.00193 0.00019 -0.00508 103 2PZ 0.00055 -0.00091 0.00244 -0.00371 -0.00501 104 3S 0.00315 -0.00342 -0.00037 0.00628 -0.01893 105 3PX 0.00156 -0.00384 0.00200 -0.00182 -0.01106 106 3PY 0.00072 -0.00122 -0.00103 -0.00065 -0.00569 107 3PZ -0.00124 0.00028 -0.00143 -0.00032 0.00130 108 4XX -0.00008 -0.00015 -0.00005 -0.00016 -0.00021 109 4YY -0.00001 -0.00024 0.00025 0.00010 0.00022 110 4ZZ -0.00016 0.00045 -0.00057 0.00022 0.00029 111 4XY 0.00018 -0.00028 0.00040 -0.00030 -0.00057 112 4XZ 0.00034 -0.00069 0.00051 -0.00025 -0.00058 113 4YZ -0.00007 0.00007 -0.00009 -0.00023 -0.00013 114 12 C 1S 0.00044 -0.00040 0.00120 -0.00094 -0.00069 115 2S 0.00015 0.00052 -0.00192 0.00121 0.00153 116 2PX -0.00280 0.00700 -0.00923 0.00767 -0.00177 117 2PY 0.00018 -0.00144 0.00113 0.00095 0.00092 118 2PZ 0.00039 -0.00097 0.00165 0.00121 0.00296 119 3S -0.00578 0.00761 -0.01626 0.01417 0.00990 120 3PX -0.00103 0.00143 0.00059 -0.00120 -0.00154 121 3PY 0.00212 -0.00109 0.00340 0.00186 -0.00727 122 3PZ 0.00103 -0.00495 0.01171 -0.00543 0.00442 123 4XX 0.00013 0.00008 0.00038 -0.00082 -0.00090 124 4YY 0.00012 -0.00016 -0.00010 0.00010 0.00043 125 4ZZ 0.00005 0.00015 -0.00035 0.00049 0.00007 126 4XY 0.00008 -0.00004 -0.00011 -0.00030 0.00016 127 4XZ 0.00021 -0.00079 0.00051 -0.00036 0.00021 128 4YZ 0.00008 -0.00012 0.00001 0.00000 -0.00018 129 13 C 1S -0.00042 0.00096 -0.00107 0.00163 0.00023 130 2S 0.00056 -0.00225 0.00265 -0.00251 0.00003 131 2PX 0.00205 -0.00629 0.00581 0.00006 0.00656 132 2PY 0.00099 -0.00078 0.00134 -0.00252 -0.00066 133 2PZ -0.00039 0.00210 -0.00229 -0.00482 -0.00835 134 3S 0.00371 -0.00762 0.01487 -0.01445 -0.00497 135 3PX 0.00285 -0.00628 0.00771 -0.00477 0.00514 136 3PY 0.00063 -0.00237 0.00547 -0.00390 -0.00100 137 3PZ -0.00010 0.00235 -0.00129 -0.00647 -0.00884 138 4XX -0.00015 0.00038 -0.00047 0.00041 -0.00022 139 4YY -0.00002 -0.00018 0.00036 0.00002 0.00007 140 4ZZ -0.00006 0.00000 0.00026 0.00019 0.00005 141 4XY -0.00009 0.00022 -0.00020 0.00000 -0.00030 142 4XZ 0.00010 -0.00013 0.00030 -0.00033 0.00018 143 4YZ 0.00010 -0.00032 0.00046 -0.00039 0.00025 144 14 C 1S -0.00041 0.00096 -0.00107 -0.00163 0.00023 145 2S 0.00056 -0.00225 0.00265 0.00251 0.00003 146 2PX 0.00205 -0.00628 0.00581 -0.00005 0.00656 147 2PY -0.00099 0.00078 -0.00134 -0.00252 0.00066 148 2PZ -0.00039 0.00210 -0.00229 0.00482 -0.00834 149 3S 0.00370 -0.00762 0.01489 0.01446 -0.00496 150 3PX 0.00285 -0.00628 0.00772 0.00477 0.00515 151 3PY -0.00063 0.00236 -0.00546 -0.00391 0.00100 152 3PZ -0.00010 0.00235 -0.00130 0.00647 -0.00883 153 4XX -0.00015 0.00038 -0.00047 -0.00041 -0.00023 154 4YY -0.00002 -0.00018 0.00037 -0.00002 0.00007 155 4ZZ -0.00006 0.00000 0.00026 -0.00020 0.00005 156 4XY 0.00009 -0.00022 0.00020 0.00000 0.00030 157 4XZ 0.00010 -0.00013 0.00030 0.00033 0.00018 158 4YZ -0.00010 0.00032 -0.00046 -0.00039 -0.00025 159 15 C 1S 0.00044 -0.00040 0.00120 0.00094 -0.00068 160 2S 0.00015 0.00052 -0.00192 -0.00121 0.00153 161 2PX -0.00281 0.00700 -0.00924 -0.00769 -0.00178 162 2PY -0.00018 0.00144 -0.00114 0.00095 -0.00092 163 2PZ 0.00039 -0.00097 0.00165 -0.00121 0.00296 164 3S -0.00578 0.00761 -0.01629 -0.01418 0.00989 165 3PX -0.00104 0.00144 0.00057 0.00120 -0.00154 166 3PY -0.00212 0.00110 -0.00343 0.00184 0.00727 167 3PZ 0.00103 -0.00495 0.01170 0.00543 0.00443 168 4XX 0.00013 0.00008 0.00038 0.00082 -0.00090 169 4YY 0.00012 -0.00017 -0.00010 -0.00010 0.00043 170 4ZZ 0.00005 0.00015 -0.00035 -0.00049 0.00007 171 4XY -0.00008 0.00004 0.00011 -0.00031 -0.00016 172 4XZ 0.00021 -0.00079 0.00051 0.00036 0.00021 173 4YZ -0.00008 0.00012 -0.00001 0.00000 0.00018 174 16 H 1S 0.00217 -0.00640 0.00360 0.00212 -0.00925 175 2S 0.00277 -0.00711 0.00871 0.00627 -0.00230 176 17 H 1S -0.00126 0.00369 -0.00234 0.00001 0.00345 177 2S -0.00174 0.00565 -0.00424 -0.00064 0.00350 178 18 H 1S -0.00016 -0.00027 -0.00124 0.00169 0.00226 179 2S 0.00049 -0.00331 0.00391 -0.00500 0.00621 180 19 H 1S 0.00004 0.00037 0.00002 0.00032 0.00137 181 2S -0.00022 0.00171 -0.00242 0.00175 0.00097 182 20 H 1S 0.00004 0.00037 0.00002 -0.00032 0.00137 183 2S -0.00022 0.00171 -0.00241 -0.00175 0.00096 184 21 H 1S -0.00016 -0.00028 -0.00123 -0.00169 0.00226 185 2S 0.00049 -0.00331 0.00391 0.00499 0.00622 186 22 H 1S 0.00217 -0.00641 0.00360 -0.00212 -0.00927 187 2S 0.00277 -0.00710 0.00869 -0.00625 -0.00232 188 23 H 1S -0.00126 0.00368 -0.00234 -0.00001 0.00344 189 2S -0.00174 0.00564 -0.00423 0.00064 0.00348 6 7 8 9 10 6 3S 0.24105 7 3PX 0.01741 0.06178 8 3PY 0.00000 0.00000 0.02824 9 3PZ 0.01835 -0.00186 0.00000 0.06597 10 4XX 0.00195 0.00497 0.00000 -0.00071 0.00298 11 4YY -0.01285 -0.00565 0.00000 -0.00463 -0.00106 12 4ZZ 0.00370 -0.00019 0.00000 0.00437 -0.00152 13 4XY 0.00000 0.00000 -0.00446 0.00000 0.00000 14 4XZ -0.00487 -0.00561 0.00000 -0.00354 -0.00051 15 4YZ 0.00000 0.00000 -0.00321 0.00000 0.00000 16 2 C 1S 0.00916 -0.00767 0.00143 -0.00599 -0.00117 17 2S -0.01113 0.01352 -0.00370 0.01156 0.00290 18 2PX -0.03638 0.01041 -0.03144 0.02418 0.00675 19 2PY 0.04923 -0.01854 -0.00046 -0.01695 0.00176 20 2PZ -0.01050 0.01601 -0.03306 -0.00493 0.00522 21 3S 0.00494 0.01858 0.00774 0.00393 -0.00077 22 3PX -0.01256 0.00432 -0.01064 0.01436 0.00230 23 3PY 0.02169 -0.00228 -0.00456 -0.00795 -0.00068 24 3PZ 0.00916 0.00598 -0.00935 -0.01066 0.00102 25 4XX -0.00068 -0.00004 -0.00196 -0.00337 -0.00065 26 4YY -0.00155 0.00139 0.00098 0.00123 -0.00013 27 4ZZ 0.00194 -0.00271 0.00094 0.00121 0.00065 28 4XY -0.00322 0.00244 -0.00367 0.00075 -0.00022 29 4XZ -0.00130 -0.00116 -0.00181 0.00052 0.00064 30 4YZ -0.00454 0.00194 -0.00374 0.00251 0.00026 31 3 C 1S 0.00916 -0.00767 -0.00142 -0.00599 -0.00117 32 2S -0.01113 0.01352 0.00370 0.01156 0.00290 33 2PX -0.03638 0.01042 0.03143 0.02419 0.00675 34 2PY -0.04923 0.01854 -0.00047 0.01695 -0.00176 35 2PZ -0.01052 0.01603 0.03305 -0.00492 0.00522 36 3S 0.00493 0.01859 -0.00775 0.00393 -0.00077 37 3PX -0.01256 0.00433 0.01064 0.01436 0.00230 38 3PY -0.02170 0.00228 -0.00456 0.00796 0.00068 39 3PZ 0.00914 0.00599 0.00934 -0.01065 0.00102 40 4XX -0.00068 -0.00004 0.00196 -0.00337 -0.00065 41 4YY -0.00156 0.00139 -0.00098 0.00123 -0.00013 42 4ZZ 0.00194 -0.00271 -0.00094 0.00121 0.00065 43 4XY 0.00322 -0.00244 -0.00366 -0.00075 0.00022 44 4XZ -0.00130 -0.00116 0.00181 0.00052 0.00064 45 4YZ 0.00454 -0.00194 -0.00374 -0.00251 -0.00026 46 4 H 1S 0.11100 0.09151 0.00000 -0.01247 0.01811 47 2S 0.03442 0.06489 0.00000 -0.00125 0.01905 48 5 H 1S 0.11462 -0.00616 -0.00001 0.08429 -0.01191 49 2S 0.03796 -0.00507 -0.00001 0.04645 -0.01577 50 6 H 1S 0.03015 -0.01587 0.02332 -0.00585 -0.00030 51 2S 0.02688 -0.02051 0.02319 -0.00576 0.00136 52 7 H 1S 0.03015 -0.01587 -0.02332 -0.00585 -0.00030 53 2S 0.02688 -0.02052 -0.02319 -0.00576 0.00136 54 8 O 1S 0.03010 -0.00455 0.00231 -0.00388 0.00192 55 2S -0.07564 0.00989 -0.00224 0.00778 -0.00407 56 2PX 0.02989 -0.00335 -0.05797 -0.06269 -0.02266 57 2PY 0.09737 -0.06179 -0.02678 -0.04964 0.00311 58 2PZ 0.02558 -0.04209 -0.05439 0.04142 0.00989 59 3S -0.14018 0.01964 0.00611 0.02120 -0.00569 60 3PX 0.00659 0.00009 -0.02780 -0.03903 -0.01591 61 3PY 0.05669 -0.03680 -0.01407 -0.02878 0.00256 62 3PZ 0.00319 -0.02171 -0.02847 0.02880 0.00881 63 4XX 0.00152 0.00286 0.00041 0.00037 0.00070 64 4YY 0.01015 -0.00463 -0.00148 -0.00392 0.00011 65 4ZZ 0.00086 0.00017 -0.00027 0.00163 -0.00055 66 4XY 0.00484 0.00161 -0.00228 -0.00295 -0.00078 67 4XZ 0.00060 0.00134 0.00016 0.00143 0.00001 68 4YZ 0.00463 -0.00243 -0.00217 0.00304 0.00004 69 9 O 1S 0.03009 -0.00454 -0.00231 -0.00388 0.00192 70 2S -0.07563 0.00989 0.00224 0.00778 -0.00407 71 2PX 0.02988 -0.00335 0.05797 -0.06267 -0.02266 72 2PY -0.09738 0.06179 -0.02682 0.04964 -0.00310 73 2PZ 0.02556 -0.04206 0.05439 0.04144 0.00989 74 3S -0.14018 0.01964 -0.00611 0.02119 -0.00570 75 3PX 0.00659 0.00009 0.02779 -0.03902 -0.01591 76 3PY -0.05669 0.03680 -0.01409 0.02878 -0.00256 77 3PZ 0.00317 -0.02170 0.02847 0.02882 0.00881 78 4XX 0.00151 0.00286 -0.00041 0.00037 0.00070 79 4YY 0.01015 -0.00464 0.00148 -0.00392 0.00011 80 4ZZ 0.00086 0.00017 0.00027 0.00163 -0.00055 81 4XY -0.00484 -0.00161 -0.00228 0.00294 0.00078 82 4XZ 0.00060 0.00134 -0.00016 0.00143 0.00001 83 4YZ -0.00462 0.00242 -0.00217 -0.00304 -0.00004 84 10 C 1S 0.00371 0.00056 0.00121 0.00242 -0.00035 85 2S -0.00424 -0.00216 -0.00177 -0.00313 0.00008 86 2PX -0.01293 -0.00849 -0.00455 -0.02040 0.00051 87 2PY 0.00121 -0.00455 0.00083 0.00620 0.00042 88 2PZ -0.00309 0.00157 0.00194 -0.00639 0.00005 89 3S -0.00242 -0.00458 -0.00326 -0.00727 0.00115 90 3PX -0.00526 -0.00346 0.00046 -0.01113 0.00001 91 3PY 0.00124 -0.00254 -0.00032 0.00628 0.00059 92 3PZ -0.00006 0.00192 0.00204 -0.00753 -0.00164 93 4XX -0.00046 -0.00024 -0.00010 -0.00035 0.00007 94 4YY -0.00022 -0.00005 0.00005 0.00021 -0.00002 95 4ZZ 0.00068 0.00039 -0.00003 -0.00024 -0.00016 96 4XY 0.00025 -0.00003 0.00029 0.00027 -0.00003 97 4XZ -0.00089 -0.00028 -0.00019 -0.00030 0.00003 98 4YZ -0.00008 0.00000 -0.00009 0.00027 0.00004 99 11 C 1S 0.00372 0.00056 -0.00121 0.00242 -0.00035 100 2S -0.00425 -0.00217 0.00177 -0.00313 0.00008 101 2PX -0.01295 -0.00850 0.00455 -0.02040 0.00052 102 2PY -0.00121 0.00454 0.00083 -0.00619 -0.00042 103 2PZ -0.00310 0.00157 -0.00195 -0.00640 0.00005 104 3S -0.00243 -0.00459 0.00326 -0.00727 0.00115 105 3PX -0.00528 -0.00347 -0.00046 -0.01113 0.00001 106 3PY -0.00125 0.00254 -0.00032 -0.00627 -0.00058 107 3PZ -0.00007 0.00193 -0.00204 -0.00754 -0.00164 108 4XX -0.00046 -0.00024 0.00010 -0.00035 0.00007 109 4YY -0.00022 -0.00005 -0.00005 0.00021 -0.00002 110 4ZZ 0.00068 0.00039 0.00003 -0.00024 -0.00016 111 4XY -0.00025 0.00003 0.00029 -0.00027 0.00003 112 4XZ -0.00090 -0.00028 0.00019 -0.00030 0.00003 113 4YZ 0.00008 0.00000 -0.00009 -0.00027 -0.00004 114 12 C 1S -0.00178 0.00090 -0.00040 0.00033 0.00056 115 2S -0.00022 0.00028 -0.00005 -0.00023 -0.00046 116 2PX 0.01483 -0.00021 0.00393 -0.01289 -0.00293 117 2PY -0.00208 -0.00040 -0.00156 0.00203 0.00038 118 2PZ 0.00005 0.00146 0.00002 0.00851 0.00066 119 3S 0.00726 0.00047 -0.00282 -0.01019 -0.00435 120 3PX 0.00453 0.00192 0.00137 -0.00562 -0.00128 121 3PY -0.00146 -0.00294 0.00214 0.00602 0.00264 122 3PZ -0.00639 0.00306 -0.00171 0.01065 0.00168 123 4XX 0.00027 -0.00012 -0.00014 -0.00062 0.00014 124 4YY -0.00001 -0.00018 -0.00011 0.00031 -0.00002 125 4ZZ 0.00017 -0.00007 0.00037 0.00029 0.00001 126 4XY -0.00013 -0.00017 -0.00012 0.00032 0.00006 127 4XZ -0.00131 -0.00004 -0.00019 0.00022 0.00009 128 4YZ -0.00020 0.00010 0.00001 -0.00035 -0.00003 129 13 C 1S 0.00170 0.00050 0.00065 -0.00063 -0.00026 130 2S -0.00309 -0.00093 -0.00162 0.00159 0.00081 131 2PX -0.01022 0.00025 0.00014 0.00951 0.00170 132 2PY -0.00743 0.00262 -0.00125 -0.00083 0.00020 133 2PZ 0.00090 -0.00254 -0.00160 -0.00780 -0.00046 134 3S -0.00882 0.00098 0.00169 0.00601 0.00254 135 3PX -0.00885 0.00088 0.00121 0.01061 0.00194 136 3PY -0.00510 0.00209 -0.00243 0.00094 0.00058 137 3PZ 0.00283 -0.00158 0.00049 -0.00697 -0.00028 138 4XX 0.00050 0.00004 0.00017 -0.00069 -0.00015 139 4YY -0.00020 -0.00005 -0.00008 0.00031 0.00011 140 4ZZ -0.00018 0.00008 -0.00003 0.00070 0.00015 141 4XY 0.00025 -0.00009 -0.00002 -0.00040 -0.00005 142 4XZ -0.00025 0.00015 -0.00011 0.00019 0.00004 143 4YZ -0.00045 0.00010 -0.00014 0.00055 0.00009 144 14 C 1S 0.00170 0.00050 -0.00065 -0.00063 -0.00026 145 2S -0.00309 -0.00093 0.00162 0.00159 0.00081 146 2PX -0.01022 0.00025 -0.00013 0.00952 0.00170 147 2PY 0.00742 -0.00261 -0.00125 0.00083 -0.00020 148 2PZ 0.00091 -0.00254 0.00160 -0.00780 -0.00046 149 3S -0.00882 0.00099 -0.00168 0.00601 0.00254 150 3PX -0.00885 0.00088 -0.00121 0.01061 0.00194 151 3PY 0.00509 -0.00209 -0.00243 -0.00094 -0.00058 152 3PZ 0.00284 -0.00158 -0.00050 -0.00697 -0.00029 153 4XX 0.00050 0.00004 -0.00017 -0.00069 -0.00015 154 4YY -0.00020 -0.00005 0.00008 0.00032 0.00011 155 4ZZ -0.00018 0.00008 0.00003 0.00070 0.00015 156 4XY -0.00025 0.00009 -0.00002 0.00040 0.00005 157 4XZ -0.00025 0.00015 0.00011 0.00019 0.00004 158 4YZ 0.00045 -0.00010 -0.00014 -0.00055 -0.00009 159 15 C 1S -0.00177 0.00090 0.00040 0.00033 0.00056 160 2S -0.00022 0.00028 0.00005 -0.00023 -0.00046 161 2PX 0.01482 -0.00021 -0.00394 -0.01289 -0.00293 162 2PY 0.00208 0.00041 -0.00156 -0.00204 -0.00038 163 2PZ 0.00004 0.00146 -0.00001 0.00850 0.00066 164 3S 0.00726 0.00046 0.00281 -0.01019 -0.00435 165 3PX 0.00453 0.00193 -0.00137 -0.00563 -0.00128 166 3PY 0.00147 0.00293 0.00213 -0.00604 -0.00265 167 3PZ -0.00639 0.00307 0.00171 0.01065 0.00168 168 4XX 0.00027 -0.00012 0.00014 -0.00062 0.00014 169 4YY -0.00001 -0.00018 0.00011 0.00031 -0.00002 170 4ZZ 0.00017 -0.00007 -0.00037 0.00029 0.00001 171 4XY 0.00013 0.00017 -0.00012 -0.00032 -0.00006 172 4XZ -0.00131 -0.00004 0.00019 0.00022 0.00009 173 4YZ 0.00020 -0.00010 0.00001 0.00035 0.00003 174 16 H 1S -0.00931 -0.00512 -0.00370 -0.01037 0.00057 175 2S -0.01087 -0.00296 -0.00519 0.00053 0.00160 176 17 H 1S 0.00383 0.00402 -0.00228 0.00161 -0.00048 177 2S 0.00623 0.00356 -0.00304 0.00024 -0.00069 178 18 H 1S -0.00006 -0.00065 -0.00099 0.00056 -0.00033 179 2S -0.00350 0.00148 -0.00243 0.00285 -0.00038 180 19 H 1S -0.00012 0.00161 -0.00012 0.00007 -0.00018 181 2S 0.00158 0.00109 0.00132 -0.00065 -0.00047 182 20 H 1S -0.00012 0.00161 0.00011 0.00007 -0.00018 183 2S 0.00157 0.00109 -0.00133 -0.00066 -0.00047 184 21 H 1S -0.00007 -0.00065 0.00099 0.00056 -0.00033 185 2S -0.00350 0.00148 0.00243 0.00285 -0.00038 186 22 H 1S -0.00932 -0.00513 0.00370 -0.01038 0.00057 187 2S -0.01087 -0.00298 0.00519 0.00052 0.00160 188 23 H 1S 0.00383 0.00402 0.00228 0.00161 -0.00048 189 2S 0.00622 0.00355 0.00304 0.00024 -0.00069 11 12 13 14 15 11 4YY 0.00328 12 4ZZ -0.00126 0.00313 13 4XY 0.00000 0.00000 0.00256 14 4XZ 0.00070 0.00017 0.00000 0.00121 15 4YZ 0.00000 0.00000 0.00089 0.00000 0.00234 16 2 C 1S 0.00193 -0.00105 0.00082 0.00009 0.00005 17 2S -0.00431 0.00196 -0.00192 0.00007 -0.00007 18 2PX -0.00949 0.00517 -0.00034 0.00371 -0.00362 19 2PY -0.00461 0.00182 0.00096 -0.00017 0.00213 20 2PZ -0.00668 0.00335 -0.00274 0.00217 0.00096 21 3S -0.00356 0.00368 -0.00093 -0.00219 -0.00003 22 3PX -0.00419 0.00238 0.00328 0.00069 -0.00071 23 3PY -0.00169 0.00184 0.00219 -0.00038 0.00251 24 3PZ -0.00291 0.00200 0.00140 0.00041 0.00199 25 4XX -0.00010 0.00093 0.00014 0.00060 -0.00100 26 4YY 0.00016 -0.00007 0.00051 -0.00030 0.00047 27 4ZZ 0.00024 -0.00095 -0.00063 -0.00011 0.00035 28 4XY 0.00002 0.00034 0.00040 -0.00024 0.00007 29 4XZ -0.00026 -0.00019 -0.00057 0.00040 -0.00010 30 4YZ -0.00001 -0.00011 0.00007 -0.00019 0.00031 31 3 C 1S 0.00193 -0.00105 -0.00082 0.00009 -0.00005 32 2S -0.00431 0.00196 0.00192 0.00007 0.00007 33 2PX -0.00949 0.00517 0.00034 0.00371 0.00362 34 2PY 0.00461 -0.00182 0.00096 0.00017 0.00214 35 2PZ -0.00668 0.00335 0.00274 0.00218 -0.00096 36 3S -0.00356 0.00368 0.00093 -0.00219 0.00003 37 3PX -0.00419 0.00238 -0.00328 0.00069 0.00071 38 3PY 0.00169 -0.00184 0.00219 0.00038 0.00251 39 3PZ -0.00291 0.00200 -0.00140 0.00041 -0.00199 40 4XX -0.00010 0.00093 -0.00014 0.00060 0.00100 41 4YY 0.00016 -0.00007 -0.00051 -0.00030 -0.00047 42 4ZZ 0.00024 -0.00095 0.00063 -0.00011 -0.00035 43 4XY -0.00002 -0.00034 0.00040 0.00024 0.00007 44 4XZ -0.00027 -0.00019 0.00057 0.00040 0.00010 45 4YZ 0.00001 0.00011 0.00007 0.00019 0.00031 46 4 H 1S -0.01218 -0.00985 0.00000 -0.00986 0.00000 47 2S -0.00778 -0.01301 0.00000 -0.00808 0.00000 48 5 H 1S -0.01208 0.02013 0.00000 -0.00305 0.00000 49 2S -0.00799 0.02236 0.00000 0.00003 0.00000 50 6 H 1S 0.00069 -0.00179 -0.00046 -0.00077 0.00104 51 2S 0.00106 -0.00354 -0.00047 0.00008 0.00100 52 7 H 1S 0.00069 -0.00179 0.00046 -0.00077 -0.00104 53 2S 0.00106 -0.00354 0.00047 0.00008 -0.00100 54 8 O 1S -0.00583 0.00242 -0.00411 -0.00149 -0.00370 55 2S 0.01415 -0.00461 0.00982 0.00386 0.00901 56 2PX 0.01563 0.00565 -0.00385 0.00241 0.01697 57 2PY -0.00308 -0.00107 0.02108 0.01226 0.01806 58 2PZ 0.01264 -0.02447 0.01708 -0.00469 -0.01150 59 3S 0.02218 -0.00934 0.00852 0.00182 0.00743 60 3PX 0.00915 0.00638 -0.00521 0.00185 0.01056 61 3PY -0.00224 -0.00084 0.01364 0.00742 0.01158 62 3PZ 0.00755 -0.01720 0.01055 -0.00352 -0.00948 63 4XX -0.00058 -0.00021 0.00001 -0.00048 -0.00037 64 4YY -0.00024 -0.00002 0.00090 0.00093 0.00083 65 4ZZ -0.00042 0.00087 -0.00038 -0.00018 -0.00005 66 4XY 0.00059 0.00002 -0.00034 -0.00019 0.00050 67 4XZ -0.00028 0.00032 0.00020 -0.00001 0.00026 68 4YZ 0.00049 -0.00070 0.00059 -0.00028 -0.00050 69 9 O 1S -0.00584 0.00242 0.00411 -0.00149 0.00370 70 2S 0.01416 -0.00461 -0.00982 0.00386 -0.00901 71 2PX 0.01564 0.00564 0.00386 0.00241 -0.01696 72 2PY 0.00306 0.00108 0.02109 -0.01225 0.01806 73 2PZ 0.01264 -0.02447 -0.01708 -0.00470 0.01152 74 3S 0.02218 -0.00934 -0.00852 0.00182 -0.00743 75 3PX 0.00915 0.00637 0.00521 0.00185 -0.01055 76 3PY 0.00223 0.00085 0.01365 -0.00741 0.01158 77 3PZ 0.00755 -0.01720 -0.01054 -0.00352 0.00949 78 4XX -0.00058 -0.00021 -0.00001 -0.00048 0.00037 79 4YY -0.00024 -0.00002 -0.00090 0.00093 -0.00083 80 4ZZ -0.00042 0.00087 0.00038 -0.00018 0.00005 81 4XY -0.00059 -0.00002 -0.00034 0.00019 0.00050 82 4XZ -0.00028 0.00032 -0.00020 -0.00001 -0.00026 83 4YZ -0.00049 0.00070 0.00059 0.00028 -0.00050 84 10 C 1S -0.00006 0.00017 0.00016 0.00009 -0.00032 85 2S 0.00021 -0.00017 -0.00063 -0.00012 0.00076 86 2PX 0.00020 -0.00028 -0.00013 -0.00065 0.00027 87 2PY 0.00024 -0.00042 0.00017 -0.00003 -0.00024 88 2PZ -0.00017 -0.00017 0.00025 0.00006 -0.00053 89 3S -0.00038 -0.00061 -0.00107 0.00065 0.00180 90 3PX 0.00001 0.00021 -0.00020 -0.00006 0.00112 91 3PY 0.00027 -0.00080 0.00084 -0.00033 -0.00110 92 3PZ -0.00041 0.00195 -0.00076 0.00052 0.00181 93 4XX -0.00002 -0.00004 0.00008 -0.00003 -0.00007 94 4YY 0.00003 0.00001 0.00004 0.00001 -0.00004 95 4ZZ -0.00002 0.00015 -0.00008 0.00005 0.00007 96 4XY -0.00002 0.00004 0.00004 0.00002 -0.00002 97 4XZ 0.00003 -0.00003 -0.00001 -0.00004 -0.00001 98 4YZ 0.00001 -0.00005 0.00000 -0.00001 0.00002 99 11 C 1S -0.00006 0.00017 -0.00016 0.00009 0.00032 100 2S 0.00021 -0.00017 0.00063 -0.00012 -0.00076 101 2PX 0.00021 -0.00029 0.00013 -0.00065 -0.00026 102 2PY -0.00024 0.00042 0.00017 0.00003 -0.00023 103 2PZ -0.00017 -0.00017 -0.00025 0.00006 0.00053 104 3S -0.00038 -0.00062 0.00107 0.00065 -0.00180 105 3PX 0.00001 0.00020 0.00020 -0.00006 -0.00112 106 3PY -0.00027 0.00080 0.00083 0.00033 -0.00109 107 3PZ -0.00041 0.00195 0.00076 0.00052 -0.00181 108 4XX -0.00002 -0.00004 -0.00008 -0.00003 0.00007 109 4YY 0.00003 0.00001 -0.00004 0.00001 0.00004 110 4ZZ -0.00002 0.00015 0.00008 0.00005 -0.00007 111 4XY 0.00002 -0.00004 0.00004 -0.00002 -0.00002 112 4XZ 0.00003 -0.00003 0.00001 -0.00004 0.00001 113 4YZ -0.00001 0.00005 0.00000 0.00001 0.00002 114 12 C 1S 0.00015 -0.00036 -0.00035 -0.00020 0.00056 115 2S -0.00017 0.00055 0.00077 0.00023 -0.00084 116 2PX 0.00013 0.00253 0.00248 0.00059 -0.00279 117 2PY 0.00015 -0.00063 -0.00082 0.00012 0.00052 118 2PZ 0.00029 -0.00081 -0.00109 -0.00026 0.00105 119 3S -0.00072 0.00508 0.00034 0.00165 -0.00500 120 3PX 0.00035 0.00082 0.00199 -0.00001 -0.00128 121 3PY 0.00014 -0.00295 -0.00066 -0.00047 0.00164 122 3PZ 0.00045 -0.00203 -0.00125 -0.00098 0.00196 123 4XX -0.00004 -0.00010 -0.00017 -0.00008 0.00029 124 4YY 0.00002 -0.00001 0.00001 0.00003 -0.00003 125 4ZZ 0.00002 -0.00005 0.00011 0.00000 -0.00010 126 4XY -0.00004 -0.00002 0.00001 0.00001 0.00002 127 4XZ -0.00004 0.00000 0.00003 0.00001 -0.00009 128 4YZ 0.00000 0.00001 -0.00001 0.00001 0.00001 129 13 C 1S 0.00015 0.00006 -0.00001 -0.00001 -0.00009 130 2S -0.00053 -0.00027 -0.00032 0.00008 0.00010 131 2PX -0.00084 -0.00087 0.00117 0.00033 -0.00136 132 2PY 0.00008 0.00010 -0.00028 -0.00027 0.00032 133 2PZ 0.00036 0.00005 -0.00141 -0.00043 0.00176 134 3S 0.00038 -0.00298 0.00191 -0.00113 0.00211 135 3PX -0.00040 -0.00152 0.00185 -0.00010 -0.00027 136 3PY 0.00019 -0.00060 -0.00113 -0.00045 0.00093 137 3PZ 0.00048 -0.00027 -0.00075 -0.00045 0.00247 138 4XX 0.00005 0.00009 0.00007 0.00001 -0.00010 139 4YY -0.00004 -0.00006 -0.00005 0.00000 0.00004 140 4ZZ -0.00002 -0.00011 -0.00009 -0.00002 0.00005 141 4XY 0.00002 0.00002 0.00006 -0.00001 -0.00007 142 4XZ -0.00004 0.00001 0.00003 -0.00001 0.00001 143 4YZ -0.00001 -0.00008 -0.00010 -0.00001 0.00014 144 14 C 1S 0.00015 0.00006 0.00001 -0.00001 0.00009 145 2S -0.00053 -0.00027 0.00032 0.00008 -0.00010 146 2PX -0.00084 -0.00087 -0.00117 0.00033 0.00136 147 2PY -0.00008 -0.00010 -0.00028 0.00027 0.00032 148 2PZ 0.00036 0.00005 0.00141 -0.00043 -0.00176 149 3S 0.00038 -0.00298 -0.00191 -0.00113 -0.00211 150 3PX -0.00040 -0.00152 -0.00186 -0.00010 0.00027 151 3PY -0.00019 0.00060 -0.00113 0.00045 0.00093 152 3PZ 0.00048 -0.00027 0.00075 -0.00045 -0.00247 153 4XX 0.00005 0.00009 -0.00007 0.00001 0.00010 154 4YY -0.00004 -0.00006 0.00005 0.00000 -0.00004 155 4ZZ -0.00002 -0.00011 0.00009 -0.00002 -0.00005 156 4XY -0.00002 -0.00002 0.00006 0.00001 -0.00007 157 4XZ -0.00004 0.00001 -0.00003 -0.00001 -0.00001 158 4YZ 0.00001 0.00008 -0.00010 0.00001 0.00014 159 15 C 1S 0.00015 -0.00036 0.00035 -0.00020 -0.00056 160 2S -0.00017 0.00055 -0.00077 0.00023 0.00084 161 2PX 0.00013 0.00253 -0.00248 0.00059 0.00279 162 2PY -0.00015 0.00063 -0.00082 -0.00012 0.00052 163 2PZ 0.00029 -0.00081 0.00109 -0.00026 -0.00104 164 3S -0.00073 0.00508 -0.00034 0.00165 0.00500 165 3PX 0.00035 0.00082 -0.00199 -0.00001 0.00128 166 3PY -0.00014 0.00296 -0.00066 0.00047 0.00164 167 3PZ 0.00045 -0.00203 0.00125 -0.00098 -0.00196 168 4XX -0.00004 -0.00010 0.00017 -0.00008 -0.00029 169 4YY 0.00002 -0.00001 -0.00001 0.00003 0.00003 170 4ZZ 0.00002 -0.00005 -0.00011 0.00000 0.00010 171 4XY 0.00004 0.00002 0.00001 -0.00001 0.00002 172 4XZ -0.00004 0.00000 -0.00003 0.00001 0.00009 173 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00001 174 16 H 1S 0.00003 -0.00044 0.00028 -0.00058 -0.00027 175 2S 0.00075 -0.00227 0.00144 -0.00144 -0.00335 176 17 H 1S -0.00020 0.00036 0.00018 0.00032 -0.00007 177 2S -0.00002 0.00038 -0.00022 0.00020 0.00058 178 18 H 1S 0.00004 0.00016 0.00002 0.00030 -0.00039 179 2S 0.00028 0.00013 -0.00007 0.00000 0.00050 180 19 H 1S -0.00003 0.00036 0.00020 0.00001 -0.00022 181 2S 0.00007 0.00052 0.00055 0.00007 -0.00023 182 20 H 1S -0.00003 0.00036 -0.00020 0.00001 0.00022 183 2S 0.00007 0.00052 -0.00055 0.00006 0.00023 184 21 H 1S 0.00004 0.00016 -0.00002 0.00030 0.00039 185 2S 0.00028 0.00013 0.00007 0.00000 -0.00050 186 22 H 1S 0.00003 -0.00045 -0.00028 -0.00058 0.00027 187 2S 0.00074 -0.00227 -0.00144 -0.00144 0.00335 188 23 H 1S -0.00020 0.00036 -0.00018 0.00032 0.00007 189 2S -0.00002 0.00038 0.00023 0.00019 -0.00058 16 17 18 19 20 16 2 C 1S 2.05308 17 2S -0.06286 0.33270 18 2PX 0.01221 -0.01741 0.34243 19 2PY 0.00372 -0.01184 -0.03436 0.42496 20 2PZ 0.01529 -0.02933 -0.02634 -0.03326 0.38141 21 3S -0.18262 0.28151 -0.10223 0.01675 -0.01914 22 3PX 0.01806 -0.03505 0.16255 -0.02859 -0.07936 23 3PY 0.00865 -0.00449 -0.04633 0.11588 0.01844 24 3PZ -0.00183 -0.01476 -0.08400 0.00913 0.17271 25 4XX -0.01179 -0.01278 0.01049 0.00658 0.01242 26 4YY -0.01784 0.00092 -0.00643 -0.01078 -0.00731 27 4ZZ -0.01474 -0.00578 -0.00130 0.01202 -0.00263 28 4XY 0.00063 -0.00128 0.00332 0.00290 0.01003 29 4XZ -0.00317 0.00735 0.01278 0.00826 0.00500 30 4YZ 0.00409 -0.00842 0.01118 -0.00861 0.01035 31 3 C 1S 0.01946 -0.04185 0.01190 0.07992 -0.00835 32 2S -0.04185 0.07829 -0.02252 -0.16554 0.01262 33 2PX 0.01189 -0.02250 0.13932 -0.01331 -0.08233 34 2PY -0.07991 0.16555 0.01331 -0.31504 -0.03459 35 2PZ -0.00838 0.01267 -0.08231 0.03444 0.11033 36 3S 0.00447 0.03068 -0.06026 -0.13733 0.06697 37 3PX 0.00319 -0.00211 0.07700 -0.01201 -0.03717 38 3PY 0.00223 0.01575 0.02453 -0.09667 -0.02010 39 3PZ -0.00318 0.01453 -0.05481 0.03547 0.07883 40 4XX 0.00334 -0.00791 0.00044 0.01281 -0.00103 41 4YY -0.00650 0.01154 0.00054 -0.00792 0.00117 42 4ZZ 0.00325 -0.00764 0.00157 0.01034 -0.00326 43 4XY 0.00006 -0.00034 0.01189 -0.00434 -0.00404 44 4XZ 0.00133 -0.00298 0.00038 0.00383 -0.00036 45 4YZ 0.00092 -0.00184 -0.00492 -0.00031 0.01424 46 4 H 1S -0.00384 0.01011 0.01754 0.00516 0.01064 47 2S -0.00332 0.01009 0.03700 -0.00500 -0.00069 48 5 H 1S -0.00336 0.00713 0.01369 0.00473 0.00980 49 2S -0.00356 0.00663 0.01014 -0.00001 0.02425 50 6 H 1S -0.06851 0.13600 -0.06405 0.17724 -0.18641 51 2S -0.02081 0.04575 -0.03227 0.14035 -0.16002 52 7 H 1S 0.01584 -0.03400 0.00134 0.04277 0.00687 53 2S 0.02042 -0.03840 0.01783 0.06078 0.01605 54 8 O 1S -0.00170 0.00532 0.00451 -0.00148 0.00849 55 2S 0.00688 -0.01586 -0.01401 0.01567 -0.01511 56 2PX -0.01129 0.02511 -0.06113 -0.03318 0.03705 57 2PY 0.02311 -0.05556 -0.02367 0.05521 -0.01513 58 2PZ 0.00027 0.00152 0.03609 -0.04721 -0.04996 59 3S -0.00348 -0.00640 -0.01626 -0.02765 -0.06714 60 3PX -0.00844 0.01943 -0.05374 -0.01922 0.04041 61 3PY 0.01444 -0.03835 -0.01764 0.03847 -0.01585 62 3PZ 0.00115 -0.00088 0.03428 -0.03680 -0.04197 63 4XX 0.00025 -0.00003 -0.00308 0.00381 0.00442 64 4YY 0.00137 -0.00221 -0.00102 0.00242 0.00138 65 4ZZ 0.00094 -0.00098 0.00183 0.00240 0.00014 66 4XY 0.00075 -0.00160 -0.00269 0.00545 0.00043 67 4XZ 0.00001 0.00001 0.00105 -0.00122 0.00015 68 4YZ 0.00085 -0.00185 -0.00176 0.00417 -0.00010 69 9 O 1S 0.00440 -0.00607 -0.02847 -0.00711 -0.02255 70 2S -0.00853 0.00925 0.06321 0.02707 0.05292 71 2PX 0.05347 -0.11538 -0.17431 -0.10187 -0.17491 72 2PY 0.02653 -0.05418 -0.10042 -0.03209 -0.06914 73 2PZ 0.03345 -0.06345 -0.17955 -0.06461 -0.08390 74 3S 0.01975 -0.03003 0.06685 -0.04148 0.04153 75 3PX 0.02331 -0.05692 -0.11109 -0.05493 -0.08189 76 3PY 0.01933 -0.04008 -0.07236 -0.02490 -0.05182 77 3PZ 0.01437 -0.02657 -0.08929 -0.03616 -0.05850 78 4XX -0.00354 0.00549 -0.00642 0.00750 0.00693 79 4YY -0.00154 0.00155 0.00411 0.00065 0.00357 80 4ZZ -0.00135 0.00111 0.00188 0.00511 -0.00886 81 4XY -0.00430 0.00854 0.00882 -0.00299 0.00990 82 4XZ -0.00485 0.00793 0.00432 0.00345 -0.00099 83 4YZ -0.00278 0.00509 0.01112 -0.00357 0.00224 84 10 C 1S -0.00163 0.00283 -0.00761 -0.00024 0.00723 85 2S 0.00392 -0.00515 0.01591 -0.00164 -0.01447 86 2PX -0.00048 0.00013 -0.00894 0.00325 0.00567 87 2PY 0.00148 -0.00171 0.01079 -0.00473 -0.00875 88 2PZ -0.00540 0.00694 -0.02398 -0.00202 0.01934 89 3S 0.00604 -0.01057 0.04477 0.01357 -0.03679 90 3PX -0.00258 0.00155 -0.01675 0.00262 0.00560 91 3PY -0.00138 0.00208 0.00892 -0.00200 -0.01051 92 3PZ -0.00199 0.00236 -0.02024 -0.00121 0.01454 93 4XX -0.00022 0.00045 -0.00135 -0.00025 0.00121 94 4YY 0.00000 -0.00001 0.00089 -0.00114 -0.00078 95 4ZZ 0.00015 -0.00013 -0.00055 0.00129 0.00068 96 4XY -0.00010 -0.00001 0.00051 -0.00052 -0.00031 97 4XZ 0.00016 -0.00013 0.00111 -0.00047 -0.00096 98 4YZ 0.00021 0.00011 0.00047 -0.00037 -0.00016 99 11 C 1S -0.00166 0.00244 -0.00587 0.00085 0.00610 100 2S 0.00185 -0.00649 0.01459 -0.00281 -0.01914 101 2PX 0.00288 -0.00760 0.01481 -0.00313 -0.01324 102 2PY -0.00055 -0.00140 -0.00244 0.00405 -0.00218 103 2PZ -0.00237 0.01265 -0.02121 -0.00086 0.02402 104 3S 0.00334 -0.00887 0.01016 0.00585 -0.00609 105 3PX 0.00584 -0.00586 0.01367 -0.00731 0.00550 106 3PY -0.00265 0.00095 0.00636 0.00529 -0.00775 107 3PZ -0.00412 0.00855 -0.00666 -0.00236 0.01772 108 4XX -0.00046 0.00059 0.00160 0.00001 -0.00171 109 4YY -0.00003 -0.00036 0.00260 -0.00097 -0.00268 110 4ZZ -0.00090 0.00063 -0.00545 0.00142 0.00478 111 4XY 0.00010 -0.00040 0.00005 0.00009 0.00001 112 4XZ 0.00080 -0.00173 0.00600 -0.00091 -0.00695 113 4YZ -0.00001 0.00028 -0.00084 0.00031 0.00090 114 12 C 1S -0.00168 0.00083 0.00706 0.00033 -0.01113 115 2S 0.00243 -0.01495 -0.00806 -0.00425 0.01636 116 2PX -0.01275 0.01892 -0.12559 0.03041 0.11416 117 2PY 0.00662 -0.00682 0.04884 -0.02305 -0.03325 118 2PZ 0.00400 -0.00943 0.07152 -0.01136 -0.07667 119 3S 0.00545 0.00340 -0.01400 0.00092 0.05456 120 3PX 0.00211 -0.00222 -0.07727 0.01456 0.07324 121 3PY 0.00314 -0.01060 0.02361 -0.00346 -0.03333 122 3PZ 0.00584 -0.01088 0.06266 -0.02341 -0.06252 123 4XX -0.00165 0.00321 -0.00444 0.00365 0.00393 124 4YY 0.00035 -0.00180 0.00248 -0.00289 -0.00056 125 4ZZ -0.00053 -0.00005 -0.00107 0.00120 -0.00172 126 4XY 0.00040 -0.00127 0.00354 0.00073 -0.00299 127 4XZ 0.00138 -0.00352 0.00702 -0.00350 -0.00288 128 4YZ -0.00024 0.00079 -0.00195 -0.00063 0.00184 129 13 C 1S -0.00247 0.00406 -0.00643 0.00208 0.00276 130 2S 0.00390 -0.00798 0.02262 -0.00526 -0.00599 131 2PX 0.01077 -0.02541 0.02886 -0.01533 -0.00686 132 2PY 0.00027 -0.00107 -0.00089 -0.00125 0.00234 133 2PZ -0.00437 0.01094 -0.00096 0.00987 -0.01186 134 3S 0.01009 -0.02309 -0.00197 -0.01381 -0.01925 135 3PX 0.01204 -0.02809 0.02417 -0.01780 -0.01823 136 3PY 0.00301 -0.00305 0.01868 -0.00549 -0.00934 137 3PZ -0.00439 0.00770 -0.02033 0.01508 -0.00315 138 4XX -0.00075 0.00111 -0.00709 0.00106 0.00564 139 4YY 0.00017 -0.00047 0.00345 -0.00086 -0.00175 140 4ZZ -0.00029 0.00015 0.00343 0.00003 -0.00311 141 4XY -0.00024 0.00056 -0.00303 0.00034 0.00277 142 4XZ 0.00045 -0.00114 0.00059 -0.00017 0.00062 143 4YZ 0.00083 -0.00127 0.00509 -0.00133 -0.00437 144 14 C 1S -0.00121 0.00129 -0.00529 -0.00060 0.00285 145 2S 0.00225 -0.00316 0.01226 0.00090 -0.00690 146 2PX 0.01345 -0.02801 0.08192 -0.00694 -0.06453 147 2PY 0.00314 -0.00531 0.01663 -0.00306 -0.01092 148 2PZ -0.00938 0.02130 -0.06106 0.01112 0.04865 149 3S 0.00422 0.00145 0.04817 -0.00384 -0.02723 150 3PX 0.01005 -0.01760 0.08048 -0.00936 -0.05956 151 3PY 0.00361 -0.00504 0.02187 0.00213 -0.00930 152 3PZ -0.00704 0.01761 -0.04686 0.01205 0.04311 153 4XX -0.00026 0.00026 -0.00165 0.00117 0.00052 154 4YY -0.00007 0.00010 0.00083 -0.00088 -0.00015 155 4ZZ -0.00015 0.00022 0.00070 -0.00024 -0.00057 156 4XY 0.00016 -0.00047 0.00005 -0.00087 0.00071 157 4XZ 0.00019 -0.00028 0.00097 0.00046 -0.00033 158 4YZ -0.00013 0.00029 -0.00034 0.00120 -0.00031 159 15 C 1S -0.00114 0.00347 -0.00583 -0.00248 0.00553 160 2S 0.00404 -0.00401 0.01829 0.00549 -0.01442 161 2PX 0.00375 -0.00921 0.00320 0.02461 -0.00962 162 2PY 0.00570 -0.00889 0.00682 0.02133 -0.00600 163 2PZ -0.00104 0.00594 -0.00279 -0.01509 0.00633 164 3S -0.00088 -0.00772 -0.01256 0.01103 -0.00499 165 3PX 0.00315 -0.00640 0.01925 0.01975 -0.02551 166 3PY -0.00141 -0.00190 -0.02062 0.00196 0.01214 167 3PZ -0.00236 0.00663 -0.00324 -0.02321 0.00098 168 4XX -0.00058 0.00122 -0.00602 0.00217 0.00532 169 4YY -0.00021 0.00063 0.00052 -0.00154 -0.00030 170 4ZZ 0.00075 -0.00127 0.00316 0.00055 -0.00259 171 4XY -0.00041 0.00057 -0.00186 -0.00100 0.00132 172 4XZ 0.00035 -0.00042 0.00340 -0.00121 -0.00269 173 4YZ 0.00023 -0.00020 0.00077 0.00069 -0.00063 174 16 H 1S -0.00033 0.00048 -0.00531 0.00054 0.00392 175 2S -0.00255 0.00508 -0.00053 -0.00828 0.00385 176 17 H 1S -0.00311 0.00857 -0.02860 0.00459 0.02873 177 2S -0.00278 0.01115 -0.05415 0.00817 0.05646 178 18 H 1S 0.00502 -0.00906 0.01923 -0.01719 -0.00412 179 2S 0.00458 -0.00599 0.02956 -0.02380 -0.01473 180 19 H 1S -0.00034 0.00040 -0.00755 0.00082 0.01010 181 2S -0.00222 0.00164 -0.02105 0.00701 0.01367 182 20 H 1S -0.00030 0.00056 -0.00191 0.00091 0.00189 183 2S 0.00031 -0.00025 0.00125 0.00428 0.00150 184 21 H 1S -0.00212 0.00348 0.00405 -0.01146 -0.00400 185 2S -0.00397 0.00649 -0.00507 -0.02195 0.00620 186 22 H 1S 0.00244 -0.00533 0.01911 -0.00270 -0.02191 187 2S 0.00265 -0.00610 0.01967 -0.00516 -0.04719 188 23 H 1S -0.00112 0.00057 -0.00434 0.00213 0.00273 189 2S -0.00330 0.00323 -0.01804 0.00695 0.01132 21 22 23 24 25 21 3S 0.32941 22 3PX -0.06616 0.10158 23 3PY -0.00400 -0.02835 0.05233 24 3PZ 0.02105 -0.06438 0.02386 0.10256 25 4XX -0.01158 0.00265 0.00137 0.00385 0.00284 26 4YY 0.00190 -0.00013 -0.00109 -0.00151 -0.00092 27 4ZZ -0.00443 -0.00102 0.00183 -0.00150 -0.00042 28 4XY -0.00206 0.00044 0.00252 0.00360 0.00064 29 4XZ 0.00171 0.00273 0.00090 -0.00123 0.00027 30 4YZ -0.01344 0.00365 -0.00194 0.00118 0.00069 31 3 C 1S 0.00447 0.00319 -0.00223 -0.00318 0.00334 32 2S 0.03068 -0.00211 -0.01575 0.01453 -0.00791 33 2PX -0.06025 0.07700 -0.02451 -0.05483 0.00044 34 2PY 0.13730 0.01200 -0.09665 -0.03555 -0.01281 35 2PZ 0.06701 -0.03715 0.02002 0.07882 -0.00104 36 3S -0.02458 -0.02891 0.01947 0.04039 -0.00497 37 3PX -0.02891 0.03155 -0.01677 -0.03474 0.00092 38 3PY -0.01948 0.01679 -0.02383 -0.02163 -0.00322 39 3PZ 0.04038 -0.03473 0.02159 0.04847 0.00048 40 4XX -0.00497 0.00092 0.00321 0.00048 0.00057 41 4YY 0.01064 -0.00166 -0.00294 -0.00086 -0.00030 42 4ZZ -0.00809 0.00173 0.00223 -0.00152 0.00023 43 4XY -0.00620 0.00660 -0.00174 -0.00466 0.00013 44 4XZ -0.00370 0.00086 0.00145 0.00129 0.00003 45 4YZ -0.00373 -0.00513 0.00333 0.00743 0.00053 46 4 H 1S 0.00618 0.00876 0.00012 0.00251 -0.00343 47 2S -0.00751 0.01894 -0.01028 -0.01068 -0.00560 48 5 H 1S 0.02135 0.00979 0.00998 0.00640 0.00209 49 2S 0.02863 0.00540 0.01227 0.01650 0.00606 50 6 H 1S 0.14125 -0.01566 0.03926 -0.06364 -0.01053 51 2S 0.05177 0.00639 0.02552 -0.05870 -0.00785 52 7 H 1S -0.06446 -0.00540 0.02859 0.00465 0.00320 53 2S -0.06539 -0.00315 0.02281 0.00253 0.00456 54 8 O 1S -0.02092 -0.00014 0.01010 -0.00033 0.00008 55 2S 0.04333 -0.00050 -0.01707 0.00562 0.00016 56 2PX 0.05118 -0.05260 0.00480 0.01407 0.00183 57 2PY -0.12317 0.01702 0.06512 0.02413 -0.00105 58 2PZ -0.01937 0.03404 -0.03690 -0.04134 -0.00139 59 3S 0.07280 0.00581 -0.05141 -0.02528 -0.00282 60 3PX 0.04117 -0.04440 0.00787 0.01919 0.00099 61 3PY -0.08175 0.01215 0.04291 0.01376 -0.00126 62 3PZ -0.01977 0.02813 -0.02797 -0.03335 -0.00097 63 4XX 0.00101 -0.00154 0.00211 0.00297 -0.00008 64 4YY -0.00652 0.00010 0.00345 0.00205 0.00013 65 4ZZ -0.00173 0.00020 0.00135 -0.00035 0.00032 66 4XY 0.00092 -0.00255 0.00148 0.00006 0.00033 67 4XZ -0.00037 0.00089 0.00016 0.00045 -0.00004 68 4YZ -0.00063 -0.00064 0.00049 -0.00007 0.00012 69 9 O 1S 0.03805 0.00245 -0.01032 0.01024 -0.00380 70 2S -0.09416 -0.01028 0.02202 -0.02384 0.00965 71 2PX -0.03582 -0.03098 -0.01252 -0.03240 0.00926 72 2PY -0.06628 0.00315 0.04640 -0.00300 -0.01151 73 2PZ -0.06663 -0.07831 -0.02619 -0.03390 -0.02945 74 3S -0.16171 -0.00498 0.00947 -0.04392 0.00849 75 3PX -0.00105 -0.02338 -0.00017 -0.00304 0.00801 76 3PY -0.04607 0.00137 0.02973 -0.00271 -0.00761 77 3PZ -0.03825 -0.03829 -0.01831 -0.02958 -0.02055 78 4XX 0.00724 -0.00463 0.00315 0.00482 -0.00042 79 4YY 0.00302 -0.00024 -0.00240 0.00102 0.00064 80 4ZZ 0.00321 0.00317 0.00102 -0.00316 -0.00002 81 4XY 0.00472 0.00136 -0.00194 0.00193 -0.00042 82 4XZ 0.00513 0.00078 0.00074 -0.00172 0.00011 83 4YZ 0.00371 0.00503 -0.00150 -0.00018 0.00104 84 10 C 1S 0.00802 -0.00443 0.00038 0.00571 0.00002 85 2S -0.02611 0.00681 0.00282 -0.01612 0.00012 86 2PX 0.00697 -0.01385 0.00972 0.00706 -0.00015 87 2PY -0.00620 0.01449 -0.00608 -0.00192 -0.00063 88 2PZ 0.05482 -0.00769 -0.01263 0.02835 -0.00043 89 3S -0.05198 0.02564 0.00856 -0.03313 -0.00071 90 3PX 0.00689 -0.01262 0.00651 0.00749 -0.00061 91 3PY -0.00402 0.00949 -0.00032 -0.00453 -0.00059 92 3PZ 0.02700 -0.00772 -0.00281 0.01806 -0.00042 93 4XX 0.00190 -0.00126 0.00021 0.00144 0.00000 94 4YY 0.00053 0.00072 -0.00113 -0.00035 0.00007 95 4ZZ -0.00068 0.00002 0.00072 0.00002 0.00004 96 4XY -0.00005 0.00098 -0.00058 -0.00032 0.00006 97 4XZ -0.00172 -0.00035 0.00062 -0.00074 0.00007 98 4YZ -0.00187 -0.00063 0.00080 -0.00095 -0.00001 99 11 C 1S 0.00490 -0.00519 0.00185 0.00683 -0.00059 100 2S 0.00005 0.01675 -0.01205 -0.00829 0.00046 101 2PX -0.00756 0.02350 -0.00653 -0.01181 0.00114 102 2PY 0.01122 -0.00140 -0.00015 0.00045 0.00007 103 2PZ -0.01939 -0.03712 0.02656 0.00352 0.00040 104 3S 0.00948 0.00936 -0.01674 0.00287 0.00242 105 3PX -0.00583 0.01285 -0.00519 -0.00183 0.00189 106 3PY 0.00072 0.00419 0.00200 -0.00395 0.00121 107 3PZ -0.00381 -0.01575 0.01227 0.00423 0.00315 108 4XX -0.00020 0.00069 0.00026 -0.00158 -0.00016 109 4YY -0.00232 0.00185 -0.00005 -0.00194 -0.00008 110 4ZZ 0.00271 -0.00364 0.00076 0.00350 0.00029 111 4XY -0.00039 0.00075 -0.00047 -0.00018 0.00009 112 4XZ -0.00120 0.00546 -0.00194 -0.00418 -0.00013 113 4YZ -0.00147 -0.00163 0.00107 -0.00019 0.00011 114 12 C 1S 0.02052 -0.00123 -0.00016 0.00288 -0.00199 115 2S -0.00435 0.00420 -0.00775 0.00737 0.00364 116 2PX 0.04804 -0.07640 0.02086 0.08788 0.00609 117 2PY -0.04968 0.03218 0.01226 -0.02546 -0.00339 118 2PZ 0.01510 0.06547 -0.02428 -0.03316 -0.00692 119 3S 0.01153 -0.01238 0.00105 0.02295 0.00940 120 3PX 0.01180 -0.04913 0.01239 0.05313 0.00464 121 3PY -0.02097 0.01953 -0.00154 -0.01767 -0.00409 122 3PZ -0.01135 0.05075 -0.02025 -0.03832 -0.00569 123 4XX 0.00511 -0.00340 0.00222 0.00301 -0.00047 124 4YY -0.00437 0.00191 0.00015 -0.00113 0.00000 125 4ZZ 0.00028 -0.00066 -0.00086 -0.00039 0.00012 126 4XY -0.00228 0.00196 0.00017 -0.00239 0.00002 127 4XZ -0.00460 0.00470 -0.00262 -0.00304 0.00027 128 4YZ -0.00003 -0.00193 0.00023 0.00037 0.00016 129 13 C 1S 0.00564 -0.00797 0.00434 0.00218 -0.00108 130 2S -0.01488 0.01053 -0.00910 -0.01290 0.00173 131 2PX -0.06309 0.00783 -0.02287 -0.03184 0.00805 132 2PY -0.00060 -0.00183 -0.00274 0.00396 0.00030 133 2PZ 0.03622 0.00069 0.01586 -0.00704 -0.00437 134 3S -0.00904 0.00675 -0.01457 -0.00456 -0.00151 135 3PX -0.05220 0.01416 -0.01937 -0.02115 0.00382 136 3PY -0.01648 0.01018 -0.00092 -0.01172 -0.00109 137 3PZ 0.03293 -0.00568 0.01519 0.00888 -0.00487 138 4XX 0.00255 -0.00454 0.00097 0.00405 0.00029 139 4YY -0.00246 0.00216 0.00022 -0.00157 -0.00015 140 4ZZ 0.00025 0.00244 -0.00100 -0.00163 -0.00028 141 4XY 0.00121 -0.00255 0.00149 0.00155 0.00010 142 4XZ -0.00040 0.00059 -0.00078 0.00044 0.00012 143 4YZ -0.00315 0.00334 -0.00135 -0.00421 -0.00009 144 14 C 1S 0.00734 -0.00222 -0.00212 0.00397 -0.00019 145 2S -0.01229 0.00902 0.00249 -0.00409 0.00018 146 2PX -0.06716 0.06088 -0.03105 -0.05273 0.00161 147 2PY -0.01406 0.01039 -0.00142 -0.01631 -0.00005 148 2PZ 0.04966 -0.04040 0.02717 0.05178 -0.00079 149 3S -0.02776 0.02076 -0.00004 -0.03125 -0.00085 150 3PX -0.05179 0.05032 -0.02721 -0.05471 0.00076 151 3PY -0.01989 0.01285 0.00280 -0.01453 -0.00037 152 3PZ 0.03787 -0.03653 0.02156 0.03657 0.00028 153 4XX 0.00050 -0.00035 0.00048 0.00039 -0.00007 154 4YY 0.00093 0.00020 -0.00101 -0.00032 0.00006 155 4ZZ -0.00096 -0.00005 0.00015 -0.00046 -0.00002 156 4XY -0.00221 -0.00072 -0.00041 -0.00079 0.00029 157 4XZ -0.00136 0.00043 0.00034 -0.00056 0.00003 158 4YZ 0.00108 -0.00008 0.00099 -0.00042 -0.00020 159 15 C 1S -0.00325 -0.00526 0.00267 0.00045 -0.00018 160 2S -0.02191 0.01327 0.00274 -0.01539 0.00024 161 2PX -0.01345 0.01005 0.00818 -0.01968 -0.00130 162 2PY -0.05142 0.00737 0.02109 -0.00913 0.00011 163 2PZ -0.02250 -0.01951 0.01121 -0.00857 0.00109 164 3S -0.00629 0.00493 0.00985 0.00355 -0.00040 165 3PX -0.00910 0.01786 0.00107 -0.02411 -0.00126 166 3PY -0.00011 -0.00701 0.00686 0.01101 0.00026 167 3PZ -0.00615 -0.01243 -0.00236 -0.00466 0.00065 168 4XX 0.00382 -0.00394 0.00249 0.00477 -0.00005 169 4YY 0.00230 0.00040 -0.00159 -0.00030 -0.00002 170 4ZZ -0.00391 0.00182 -0.00041 -0.00268 0.00004 171 4XY 0.00034 -0.00102 0.00008 0.00056 -0.00002 172 4XZ -0.00204 0.00161 -0.00080 -0.00211 0.00001 173 4YZ -0.00080 0.00009 0.00049 -0.00061 -0.00003 174 16 H 1S 0.00629 -0.01089 0.00529 0.00524 0.00014 175 2S 0.01510 -0.00990 -0.00195 0.00595 0.00087 176 17 H 1S 0.00057 -0.03475 0.01502 0.01564 0.00072 177 2S 0.00656 -0.05278 0.02260 0.03271 0.00060 178 18 H 1S -0.03394 0.01561 0.00671 -0.00780 0.00019 179 2S -0.03726 0.02075 0.00652 -0.01656 -0.00124 180 19 H 1S 0.00523 -0.00205 -0.00347 0.01569 0.00007 181 2S 0.01391 -0.00773 -0.00061 0.02346 -0.00017 182 20 H 1S -0.00210 -0.00391 0.00240 -0.00308 0.00003 183 2S -0.00603 -0.00369 0.00363 -0.00689 0.00034 184 21 H 1S 0.02477 0.00356 -0.01368 -0.00178 -0.00019 185 2S 0.03429 -0.00293 -0.01741 0.00604 0.00019 186 22 H 1S -0.00921 0.01935 -0.00549 -0.01791 -0.00026 187 2S -0.01810 0.02280 -0.00423 -0.03309 -0.00472 188 23 H 1S 0.01573 0.00494 -0.00758 0.00472 -0.00011 189 2S 0.02842 0.00010 -0.00563 0.01314 -0.00025 26 27 28 29 30 26 4YY 0.00121 27 4ZZ -0.00023 0.00151 28 4XY -0.00014 -0.00033 0.00141 29 4XZ -0.00074 0.00046 0.00037 0.00146 30 4YZ -0.00016 0.00001 0.00049 0.00020 0.00192 31 3 C 1S -0.00650 0.00325 -0.00006 0.00133 -0.00093 32 2S 0.01154 -0.00764 0.00035 -0.00298 0.00185 33 2PX 0.00054 0.00158 -0.01189 0.00038 0.00492 34 2PY 0.00792 -0.01034 -0.00434 -0.00383 -0.00030 35 2PZ 0.00118 -0.00327 0.00404 -0.00036 -0.01424 36 3S 0.01064 -0.00808 0.00621 -0.00370 0.00374 37 3PX -0.00166 0.00174 -0.00660 0.00086 0.00513 38 3PY 0.00294 -0.00223 -0.00174 -0.00145 0.00334 39 3PZ -0.00086 -0.00153 0.00466 0.00129 -0.00743 40 4XX -0.00030 0.00023 -0.00013 0.00003 -0.00053 41 4YY -0.00002 -0.00030 0.00011 0.00020 0.00017 42 4ZZ -0.00030 0.00070 0.00001 0.00016 0.00010 43 4XY -0.00011 -0.00001 0.00016 0.00047 0.00046 44 4XZ 0.00020 0.00016 -0.00047 -0.00001 -0.00008 45 4YZ -0.00017 -0.00010 0.00046 0.00008 0.00070 46 4 H 1S 0.00043 0.00164 -0.00034 0.00048 0.00154 47 2S 0.00067 0.00389 -0.00086 0.00190 0.00332 48 5 H 1S 0.00027 -0.00326 0.00170 -0.00169 -0.00035 49 2S 0.00021 -0.00693 0.00342 -0.00275 -0.00071 50 6 H 1S 0.00072 0.00517 -0.00526 0.00249 -0.01445 51 2S 0.00042 0.00636 -0.00509 0.00158 -0.01087 52 7 H 1S 0.00010 0.00218 0.00196 0.00101 0.00703 53 2S -0.00304 0.00384 0.00050 0.00234 0.00678 54 8 O 1S -0.00110 -0.00032 0.00021 0.00015 0.00028 55 2S 0.00171 0.00077 -0.00017 -0.00040 -0.00062 56 2PX -0.00288 -0.00245 0.00613 -0.00037 0.00463 57 2PY 0.00510 0.00004 -0.00393 -0.00138 -0.00315 58 2PZ -0.00216 0.00311 0.00420 0.00223 0.00355 59 3S 0.00275 0.00137 -0.00078 -0.00184 -0.00011 60 3PX -0.00135 -0.00204 0.00443 -0.00032 0.00184 61 3PY 0.00388 0.00021 -0.00247 -0.00119 -0.00210 62 3PZ -0.00100 0.00215 0.00168 0.00131 0.00292 63 4XX 0.00010 0.00000 0.00043 0.00002 -0.00020 64 4YY 0.00005 0.00001 -0.00038 0.00010 -0.00032 65 4ZZ -0.00010 -0.00006 0.00007 -0.00006 0.00041 66 4XY -0.00039 0.00018 0.00031 0.00007 0.00020 67 4XZ 0.00026 -0.00014 -0.00002 -0.00007 0.00018 68 4YZ -0.00028 0.00032 0.00034 0.00012 0.00000 69 9 O 1S 0.00174 -0.00040 -0.00464 -0.00465 -0.00411 70 2S -0.00386 0.00135 0.01079 0.01076 0.00899 71 2PX 0.00794 -0.01377 -0.00503 -0.02056 -0.01301 72 2PY 0.01636 -0.00470 0.01091 -0.01334 0.00897 73 2PZ 0.00706 0.02204 -0.01435 -0.00272 -0.00013 74 3S -0.00074 0.00096 0.01393 0.00880 0.01631 75 3PX 0.00475 -0.01100 -0.00071 -0.01289 -0.00807 76 3PY 0.01098 -0.00318 0.00640 -0.00931 0.00496 77 3PZ 0.00451 0.01521 -0.00858 0.00008 0.00120 78 4XX -0.00005 0.00026 0.00023 0.00014 -0.00011 79 4YY -0.00084 0.00020 -0.00083 0.00062 -0.00076 80 4ZZ 0.00015 -0.00022 0.00003 -0.00023 -0.00040 81 4XY -0.00031 0.00030 0.00009 0.00091 0.00052 82 4XZ -0.00016 -0.00012 0.00021 0.00050 -0.00007 83 4YZ -0.00020 -0.00103 0.00037 0.00016 0.00014 84 10 C 1S -0.00009 -0.00049 0.00019 -0.00008 -0.00012 85 2S 0.00009 0.00097 -0.00058 -0.00005 0.00081 86 2PX -0.00035 0.00041 -0.00076 -0.00071 0.00033 87 2PY 0.00079 0.00041 -0.00008 0.00015 -0.00029 88 2PZ 0.00067 -0.00128 0.00081 0.00032 -0.00123 89 3S 0.00020 0.00187 0.00001 0.00192 -0.00002 90 3PX 0.00016 0.00024 -0.00075 -0.00081 -0.00038 91 3PY 0.00068 0.00000 0.00019 0.00041 -0.00055 92 3PZ 0.00073 -0.00088 0.00038 -0.00036 -0.00082 93 4XX 0.00000 -0.00003 -0.00010 -0.00005 0.00009 94 4YY -0.00001 -0.00003 -0.00012 -0.00008 0.00013 95 4ZZ 0.00000 -0.00007 0.00028 0.00009 -0.00024 96 4XY 0.00001 -0.00003 -0.00001 -0.00004 0.00000 97 4XZ -0.00007 0.00009 -0.00030 -0.00009 0.00033 98 4YZ 0.00002 -0.00002 -0.00007 0.00006 0.00008 99 11 C 1S 0.00007 -0.00069 0.00029 0.00065 -0.00017 100 2S -0.00044 0.00056 -0.00033 -0.00111 0.00025 101 2PX -0.00011 0.00023 0.00022 -0.00115 -0.00068 102 2PY -0.00061 -0.00037 0.00063 -0.00017 -0.00044 103 2PZ 0.00112 -0.00266 0.00040 0.00260 -0.00081 104 3S -0.00194 0.00085 -0.00242 -0.00158 0.00102 105 3PX -0.00059 -0.00066 0.00083 -0.00032 -0.00011 106 3PY -0.00043 -0.00105 0.00057 -0.00007 -0.00085 107 3PZ -0.00011 -0.00342 0.00082 0.00051 -0.00081 108 4XX 0.00005 0.00003 0.00009 0.00018 -0.00013 109 4YY 0.00012 0.00002 -0.00006 0.00005 0.00004 110 4ZZ -0.00012 -0.00014 -0.00003 -0.00023 0.00001 111 4XY -0.00002 0.00000 0.00003 -0.00006 0.00000 112 4XZ 0.00005 0.00012 0.00005 0.00000 -0.00009 113 4YZ -0.00004 -0.00008 0.00005 0.00004 -0.00005 114 12 C 1S 0.00017 0.00013 0.00079 0.00132 -0.00088 115 2S -0.00124 -0.00082 -0.00193 -0.00312 0.00224 116 2PX -0.00218 -0.00209 -0.00276 -0.00608 0.00213 117 2PY 0.00332 -0.00015 -0.00136 0.00243 0.00111 118 2PZ 0.00163 0.00376 0.00194 0.00172 -0.00162 119 3S -0.00337 -0.00482 -0.00024 -0.00298 0.00132 120 3PX -0.00137 -0.00127 -0.00192 -0.00420 0.00315 121 3PY 0.00164 0.00264 -0.00214 0.00126 0.00079 122 3PZ 0.00184 0.00272 0.00164 0.00207 -0.00013 123 4XX 0.00005 0.00021 0.00036 0.00031 -0.00039 124 4YY 0.00018 -0.00007 -0.00013 -0.00002 0.00019 125 4ZZ -0.00011 0.00006 -0.00017 -0.00012 0.00003 126 4XY 0.00001 0.00004 -0.00003 0.00013 0.00004 127 4XZ -0.00007 -0.00002 -0.00001 0.00000 0.00028 128 4YZ -0.00004 -0.00016 -0.00001 -0.00002 0.00000 129 13 C 1S 0.00005 -0.00020 -0.00014 -0.00051 -0.00042 130 2S -0.00074 -0.00025 0.00029 0.00110 0.00067 131 2PX -0.00339 -0.00147 -0.00409 -0.00235 0.00565 132 2PY -0.00025 -0.00029 0.00083 0.00044 -0.00083 133 2PZ 0.00153 0.00026 0.00401 0.00208 -0.00502 134 3S 0.00115 0.00142 -0.00160 -0.00122 0.00210 135 3PX -0.00123 0.00005 -0.00390 -0.00224 0.00508 136 3PY 0.00033 0.00046 0.00159 0.00157 -0.00030 137 3PZ 0.00194 0.00116 0.00268 0.00114 -0.00390 138 4XX -0.00010 -0.00015 -0.00006 -0.00029 0.00000 139 4YY 0.00011 0.00007 -0.00003 0.00016 0.00008 140 4ZZ 0.00002 0.00021 0.00003 0.00017 -0.00003 141 4XY 0.00000 -0.00012 -0.00007 -0.00011 0.00002 142 4XZ -0.00007 0.00003 0.00003 -0.00004 0.00008 143 4YZ 0.00002 0.00005 0.00003 0.00013 0.00003 144 14 C 1S -0.00003 -0.00034 0.00008 -0.00023 -0.00024 145 2S 0.00017 0.00050 -0.00078 0.00033 0.00067 146 2PX -0.00101 0.00149 -0.00070 0.00178 0.00187 147 2PY 0.00026 -0.00004 0.00030 0.00061 0.00041 148 2PZ 0.00091 -0.00061 -0.00060 -0.00130 -0.00059 149 3S -0.00061 0.00140 0.00014 0.00303 0.00105 150 3PX -0.00139 0.00155 -0.00058 0.00236 0.00174 151 3PY 0.00020 0.00022 0.00129 0.00151 -0.00033 152 3PZ -0.00004 -0.00090 0.00035 -0.00052 -0.00089 153 4XX 0.00004 -0.00004 0.00032 0.00006 -0.00033 154 4YY -0.00003 -0.00002 -0.00014 -0.00002 0.00013 155 4ZZ -0.00001 0.00007 -0.00017 -0.00004 0.00016 156 4XY -0.00013 -0.00008 -0.00015 -0.00013 0.00022 157 4XZ -0.00004 0.00005 0.00000 0.00003 -0.00001 158 4YZ 0.00006 0.00001 0.00031 0.00013 -0.00034 159 15 C 1S -0.00002 -0.00013 -0.00038 -0.00021 0.00053 160 2S 0.00001 0.00072 0.00027 0.00070 -0.00045 161 2PX 0.00060 -0.00045 0.00671 0.00223 -0.00640 162 2PY -0.00001 0.00069 0.00301 0.00121 -0.00218 163 2PZ -0.00071 0.00016 -0.00380 -0.00187 0.00407 164 3S 0.00164 -0.00060 0.00096 -0.00092 -0.00269 165 3PX 0.00015 0.00025 0.00421 0.00229 -0.00450 166 3PY 0.00055 -0.00095 0.00153 -0.00100 -0.00187 167 3PZ -0.00038 -0.00006 -0.00362 -0.00180 0.00368 168 4XX 0.00006 -0.00008 0.00019 -0.00005 -0.00025 169 4YY -0.00001 -0.00003 -0.00014 -0.00004 0.00008 170 4ZZ -0.00007 0.00011 0.00008 0.00014 0.00008 171 4XY 0.00004 -0.00010 0.00015 -0.00006 -0.00014 172 4XZ -0.00006 0.00009 -0.00029 -0.00002 0.00020 173 4YZ -0.00002 0.00009 -0.00008 0.00000 0.00006 174 16 H 1S -0.00034 0.00035 -0.00095 -0.00055 0.00098 175 2S -0.00083 0.00003 -0.00128 -0.00062 0.00229 176 17 H 1S -0.00016 -0.00139 -0.00009 0.00068 0.00021 177 2S -0.00023 -0.00127 0.00026 0.00038 0.00027 178 18 H 1S 0.00147 -0.00093 -0.00185 -0.00018 0.00191 179 2S 0.00224 -0.00093 -0.00028 0.00080 0.00131 180 19 H 1S 0.00001 0.00025 0.00012 0.00008 0.00016 181 2S 0.00004 0.00048 -0.00029 -0.00075 -0.00007 182 20 H 1S -0.00020 -0.00010 0.00054 0.00001 -0.00061 183 2S -0.00051 -0.00019 0.00129 0.00042 -0.00104 184 21 H 1S 0.00019 -0.00024 -0.00130 -0.00036 0.00063 185 2S 0.00012 -0.00077 -0.00179 -0.00123 0.00132 186 22 H 1S 0.00007 0.00054 0.00039 0.00001 -0.00070 187 2S 0.00179 0.00263 0.00036 0.00092 -0.00069 188 23 H 1S 0.00037 -0.00051 0.00145 0.00055 -0.00144 189 2S 0.00041 -0.00090 0.00262 0.00039 -0.00300 31 32 33 34 35 31 3 C 1S 2.05308 32 2S -0.06286 0.33270 33 2PX 0.01221 -0.01740 0.34244 34 2PY -0.00372 0.01185 0.03437 0.42492 35 2PZ 0.01529 -0.02932 -0.02636 0.03328 0.38144 36 3S -0.18262 0.28151 -0.10222 -0.01673 -0.01917 37 3PX 0.01806 -0.03505 0.16259 0.02863 -0.07936 38 3PY -0.00865 0.00450 0.04637 0.11590 -0.01846 39 3PZ -0.00183 -0.01476 -0.08400 -0.00914 0.17267 40 4XX -0.01179 -0.01278 0.01048 -0.00659 0.01242 41 4YY -0.01784 0.00092 -0.00642 0.01079 -0.00730 42 4ZZ -0.01474 -0.00577 -0.00130 -0.01203 -0.00264 43 4XY -0.00063 0.00128 -0.00332 0.00291 -0.01003 44 4XZ -0.00317 0.00735 0.01278 -0.00826 0.00500 45 4YZ -0.00409 0.00842 -0.01118 -0.00859 -0.01036 46 4 H 1S -0.00384 0.01011 0.01753 -0.00516 0.01064 47 2S -0.00332 0.01009 0.03700 0.00500 -0.00069 48 5 H 1S -0.00336 0.00714 0.01369 -0.00474 0.00981 49 2S -0.00356 0.00663 0.01014 0.00000 0.02427 50 6 H 1S 0.01584 -0.03400 0.00133 -0.04278 0.00685 51 2S 0.02042 -0.03841 0.01784 -0.06079 0.01602 52 7 H 1S -0.06851 0.13599 -0.06399 -0.17716 -0.18651 53 2S -0.02081 0.04575 -0.03223 -0.14028 -0.16009 54 8 O 1S 0.00440 -0.00607 -0.02846 0.00712 -0.02255 55 2S -0.00853 0.00924 0.06319 -0.02709 0.05292 56 2PX 0.05346 -0.11536 -0.17425 0.10193 -0.17488 57 2PY -0.02654 0.05421 0.10048 -0.03214 0.06917 58 2PZ 0.03344 -0.06344 -0.17952 0.06464 -0.08392 59 3S 0.01975 -0.03003 0.06685 0.04145 0.04157 60 3PX 0.02331 -0.05691 -0.11106 0.05496 -0.08188 61 3PY -0.01934 0.04009 0.07239 -0.02493 0.05185 62 3PZ 0.01437 -0.02656 -0.08927 0.03618 -0.05851 63 4XX -0.00354 0.00549 -0.00643 -0.00750 0.00693 64 4YY -0.00154 0.00155 0.00412 -0.00065 0.00357 65 4ZZ -0.00135 0.00111 0.00187 -0.00511 -0.00886 66 4XY 0.00430 -0.00854 -0.00882 -0.00299 -0.00990 67 4XZ -0.00485 0.00793 0.00431 -0.00345 -0.00099 68 4YZ 0.00278 -0.00509 -0.01113 -0.00356 -0.00224 69 9 O 1S -0.00170 0.00532 0.00451 0.00147 0.00849 70 2S 0.00688 -0.01586 -0.01402 -0.01567 -0.01511 71 2PX -0.01129 0.02512 -0.06113 0.03316 0.03706 72 2PY -0.02311 0.05556 0.02367 0.05519 0.01516 73 2PZ 0.00027 0.00153 0.03612 0.04725 -0.04995 74 3S -0.00348 -0.00640 -0.01628 0.02769 -0.06710 75 3PX -0.00844 0.01943 -0.05374 0.01919 0.04040 76 3PY -0.01444 0.03835 0.01765 0.03846 0.01587 77 3PZ 0.00114 -0.00087 0.03430 0.03683 -0.04197 78 4XX 0.00025 -0.00003 -0.00308 -0.00381 0.00442 79 4YY 0.00137 -0.00222 -0.00102 -0.00243 0.00138 80 4ZZ 0.00094 -0.00098 0.00183 -0.00240 0.00014 81 4XY -0.00075 0.00160 0.00269 0.00545 -0.00043 82 4XZ 0.00001 0.00002 0.00105 0.00122 0.00015 83 4YZ -0.00085 0.00185 0.00176 0.00417 0.00010 84 10 C 1S -0.00166 0.00244 -0.00587 -0.00086 0.00610 85 2S 0.00185 -0.00649 0.01460 0.00283 -0.01914 86 2PX 0.00288 -0.00760 0.01482 0.00314 -0.01323 87 2PY 0.00056 0.00139 0.00245 0.00404 0.00216 88 2PZ -0.00237 0.01265 -0.02122 0.00085 0.02402 89 3S 0.00335 -0.00888 0.01018 -0.00584 -0.00610 90 3PX 0.00585 -0.00586 0.01369 0.00731 0.00552 91 3PY 0.00265 -0.00096 -0.00637 0.00527 0.00773 92 3PZ -0.00413 0.00856 -0.00668 0.00235 0.01774 93 4XX -0.00046 0.00059 0.00160 -0.00001 -0.00171 94 4YY -0.00003 -0.00036 0.00259 0.00098 -0.00268 95 4ZZ -0.00090 0.00063 -0.00545 -0.00142 0.00478 96 4XY -0.00010 0.00040 -0.00005 0.00009 -0.00001 97 4XZ 0.00080 -0.00173 0.00600 0.00091 -0.00695 98 4YZ 0.00001 -0.00028 0.00085 0.00031 -0.00091 99 11 C 1S -0.00163 0.00284 -0.00761 0.00024 0.00723 100 2S 0.00392 -0.00516 0.01591 0.00164 -0.01447 101 2PX -0.00048 0.00013 -0.00894 -0.00325 0.00566 102 2PY -0.00148 0.00171 -0.01077 -0.00474 0.00872 103 2PZ -0.00540 0.00695 -0.02398 0.00201 0.01934 104 3S 0.00603 -0.01057 0.04478 -0.01354 -0.03677 105 3PX -0.00258 0.00155 -0.01675 -0.00261 0.00560 106 3PY 0.00138 -0.00209 -0.00889 -0.00201 0.01047 107 3PZ -0.00199 0.00235 -0.02024 0.00121 0.01453 108 4XX -0.00022 0.00045 -0.00135 0.00025 0.00121 109 4YY 0.00000 -0.00001 0.00089 0.00114 -0.00078 110 4ZZ 0.00015 -0.00013 -0.00055 -0.00130 0.00068 111 4XY 0.00010 0.00001 -0.00051 -0.00052 0.00031 112 4XZ 0.00016 -0.00013 0.00111 0.00047 -0.00095 113 4YZ -0.00021 -0.00011 -0.00047 -0.00036 0.00016 114 12 C 1S -0.00113 0.00347 -0.00583 0.00248 0.00552 115 2S 0.00404 -0.00400 0.01829 -0.00549 -0.01442 116 2PX 0.00374 -0.00920 0.00320 -0.02460 -0.00962 117 2PY -0.00570 0.00888 -0.00682 0.02132 0.00601 118 2PZ -0.00104 0.00594 -0.00280 0.01510 0.00635 119 3S -0.00088 -0.00772 -0.01258 -0.01102 -0.00500 120 3PX 0.00314 -0.00640 0.01925 -0.01973 -0.02552 121 3PY 0.00141 0.00190 0.02061 0.00194 -0.01212 122 3PZ -0.00236 0.00663 -0.00323 0.02322 0.00099 123 4XX -0.00058 0.00122 -0.00602 -0.00217 0.00531 124 4YY -0.00021 0.00063 0.00052 0.00154 -0.00030 125 4ZZ 0.00075 -0.00127 0.00316 -0.00055 -0.00259 126 4XY 0.00041 -0.00057 0.00186 -0.00100 -0.00132 127 4XZ 0.00035 -0.00042 0.00340 0.00121 -0.00269 128 4YZ -0.00023 0.00020 -0.00077 0.00070 0.00063 129 13 C 1S -0.00121 0.00129 -0.00529 0.00060 0.00285 130 2S 0.00225 -0.00316 0.01226 -0.00089 -0.00691 131 2PX 0.01345 -0.02801 0.08192 0.00695 -0.06451 132 2PY -0.00314 0.00530 -0.01659 -0.00305 0.01088 133 2PZ -0.00938 0.02130 -0.06107 -0.01113 0.04864 134 3S 0.00420 0.00146 0.04818 0.00385 -0.02722 135 3PX 0.01005 -0.01760 0.08047 0.00937 -0.05953 136 3PY -0.00361 0.00503 -0.02185 0.00215 0.00927 137 3PZ -0.00705 0.01762 -0.04687 -0.01205 0.04309 138 4XX -0.00026 0.00026 -0.00165 -0.00117 0.00052 139 4YY -0.00007 0.00010 0.00083 0.00088 -0.00015 140 4ZZ -0.00015 0.00022 0.00070 0.00024 -0.00057 141 4XY -0.00016 0.00047 -0.00005 -0.00087 -0.00071 142 4XZ 0.00019 -0.00028 0.00097 -0.00046 -0.00033 143 4YZ 0.00013 -0.00029 0.00034 0.00120 0.00031 144 14 C 1S -0.00247 0.00406 -0.00643 -0.00207 0.00276 145 2S 0.00390 -0.00798 0.02262 0.00525 -0.00599 146 2PX 0.01077 -0.02541 0.02887 0.01533 -0.00687 147 2PY -0.00027 0.00107 0.00088 -0.00124 -0.00233 148 2PZ -0.00437 0.01093 -0.00096 -0.00987 -0.01185 149 3S 0.01010 -0.02310 -0.00196 0.01382 -0.01924 150 3PX 0.01205 -0.02810 0.02418 0.01781 -0.01823 151 3PY -0.00300 0.00304 -0.01868 -0.00547 0.00934 152 3PZ -0.00439 0.00770 -0.02036 -0.01509 -0.00313 153 4XX -0.00075 0.00111 -0.00709 -0.00107 0.00564 154 4YY 0.00017 -0.00047 0.00346 0.00086 -0.00175 155 4ZZ -0.00029 0.00015 0.00342 -0.00003 -0.00310 156 4XY 0.00024 -0.00056 0.00303 0.00035 -0.00278 157 4XZ 0.00045 -0.00114 0.00059 0.00017 0.00061 158 4YZ -0.00083 0.00127 -0.00509 -0.00133 0.00437 159 15 C 1S -0.00167 0.00082 0.00707 -0.00033 -0.01113 160 2S 0.00243 -0.01495 -0.00807 0.00424 0.01637 161 2PX -0.01276 0.01894 -0.12565 -0.03047 0.11413 162 2PY -0.00662 0.00683 -0.04888 -0.02307 0.03324 163 2PZ 0.00400 -0.00944 0.07150 0.01138 -0.07662 164 3S 0.00544 0.00342 -0.01403 -0.00095 0.05456 165 3PX 0.00210 -0.00221 -0.07729 -0.01461 0.07323 166 3PY -0.00316 0.01062 -0.02365 -0.00350 0.03335 167 3PZ 0.00584 -0.01087 0.06267 0.02343 -0.06245 168 4XX -0.00165 0.00321 -0.00445 -0.00366 0.00393 169 4YY 0.00035 -0.00180 0.00248 0.00289 -0.00055 170 4ZZ -0.00053 -0.00005 -0.00107 -0.00120 -0.00173 171 4XY -0.00040 0.00127 -0.00355 0.00073 0.00299 172 4XZ 0.00138 -0.00352 0.00702 0.00350 -0.00287 173 4YZ 0.00024 -0.00079 0.00195 -0.00063 -0.00184 174 16 H 1S 0.00244 -0.00534 0.01912 0.00272 -0.02192 175 2S 0.00265 -0.00611 0.01969 0.00520 -0.04722 176 17 H 1S -0.00112 0.00058 -0.00433 -0.00213 0.00273 177 2S -0.00330 0.00324 -0.01804 -0.00695 0.01131 178 18 H 1S -0.00212 0.00347 0.00405 0.01146 -0.00399 179 2S -0.00397 0.00648 -0.00506 0.02194 0.00620 180 19 H 1S -0.00030 0.00056 -0.00191 -0.00091 0.00189 181 2S 0.00031 -0.00025 0.00125 -0.00428 0.00149 182 20 H 1S -0.00034 0.00040 -0.00756 -0.00083 0.01009 183 2S -0.00222 0.00164 -0.02106 -0.00701 0.01366 184 21 H 1S 0.00503 -0.00907 0.01924 0.01721 -0.00410 185 2S 0.00458 -0.00599 0.02957 0.02381 -0.01470 186 22 H 1S -0.00033 0.00048 -0.00531 -0.00055 0.00392 187 2S -0.00255 0.00507 -0.00055 0.00826 0.00385 188 23 H 1S -0.00311 0.00858 -0.02861 -0.00461 0.02872 189 2S -0.00278 0.01116 -0.05416 -0.00820 0.05644 36 37 38 39 40 36 3S 0.32943 37 3PX -0.06615 0.10161 38 3PY 0.00399 0.02838 0.05235 39 3PZ 0.02104 -0.06437 -0.02387 0.10251 40 4XX -0.01158 0.00264 -0.00137 0.00385 0.00284 41 4YY 0.00189 -0.00013 0.00109 -0.00151 -0.00092 42 4ZZ -0.00442 -0.00103 -0.00183 -0.00151 -0.00043 43 4XY 0.00206 -0.00044 0.00252 -0.00359 -0.00064 44 4XZ 0.00171 0.00273 -0.00090 -0.00123 0.00027 45 4YZ 0.01345 -0.00365 -0.00194 -0.00119 -0.00069 46 4 H 1S 0.00618 0.00875 -0.00012 0.00251 -0.00343 47 2S -0.00750 0.01892 0.01028 -0.01068 -0.00560 48 5 H 1S 0.02135 0.00980 -0.00998 0.00641 0.00209 49 2S 0.02863 0.00541 -0.01227 0.01651 0.00606 50 6 H 1S -0.06447 -0.00541 -0.02859 0.00463 0.00320 51 2S -0.06542 -0.00315 -0.02281 0.00250 0.00456 52 7 H 1S 0.14125 -0.01564 -0.03924 -0.06367 -0.01053 53 2S 0.05177 0.00640 -0.02550 -0.05871 -0.00785 54 8 O 1S 0.03804 0.00245 0.01031 0.01024 -0.00380 55 2S -0.09415 -0.01027 -0.02199 -0.02383 0.00965 56 2PX -0.03580 -0.03094 0.01255 -0.03239 0.00926 57 2PY 0.06627 -0.00312 0.04637 0.00302 0.01151 58 2PZ -0.06660 -0.07835 0.02622 -0.03391 -0.02944 59 3S -0.16170 -0.00497 -0.00943 -0.04390 0.00849 60 3PX -0.00104 -0.02336 0.00018 -0.00304 0.00801 61 3PY 0.04606 -0.00135 0.02971 0.00272 0.00762 62 3PZ -0.03822 -0.03831 0.01833 -0.02958 -0.02055 63 4XX 0.00724 -0.00463 -0.00315 0.00481 -0.00042 64 4YY 0.00302 -0.00024 0.00240 0.00102 0.00064 65 4ZZ 0.00321 0.00317 -0.00102 -0.00316 -0.00002 66 4XY -0.00472 -0.00136 -0.00194 -0.00193 0.00042 67 4XZ 0.00513 0.00078 -0.00074 -0.00172 0.00010 68 4YZ -0.00371 -0.00503 -0.00150 0.00018 -0.00104 69 9 O 1S -0.02093 -0.00014 -0.01010 -0.00034 0.00008 70 2S 0.04336 -0.00050 0.01708 0.00564 0.00016 71 2PX 0.05121 -0.05257 -0.00480 0.01408 0.00182 72 2PY 0.12320 -0.01700 0.06514 -0.02408 0.00104 73 2PZ -0.01935 0.03403 0.03694 -0.04135 -0.00139 74 3S 0.07285 0.00580 0.05143 -0.02522 -0.00282 75 3PX 0.04119 -0.04437 -0.00787 0.01920 0.00099 76 3PY 0.08177 -0.01213 0.04292 -0.01373 0.00126 77 3PZ -0.01976 0.02813 0.02800 -0.03337 -0.00097 78 4XX 0.00101 -0.00154 -0.00211 0.00297 -0.00008 79 4YY -0.00652 0.00010 -0.00345 0.00205 0.00013 80 4ZZ -0.00173 0.00020 -0.00135 -0.00035 0.00032 81 4XY -0.00092 0.00255 0.00148 -0.00006 -0.00033 82 4XZ -0.00037 0.00089 -0.00016 0.00045 -0.00004 83 4YZ 0.00063 0.00064 0.00049 0.00008 -0.00012 84 10 C 1S 0.00490 -0.00520 -0.00185 0.00683 -0.00059 85 2S 0.00005 0.01676 0.01206 -0.00828 0.00046 86 2PX -0.00756 0.02352 0.00654 -0.01179 0.00114 87 2PY -0.01120 0.00142 -0.00012 -0.00044 -0.00007 88 2PZ -0.01940 -0.03713 -0.02656 0.00350 0.00039 89 3S 0.00947 0.00937 0.01674 0.00287 0.00243 90 3PX -0.00583 0.01287 0.00519 -0.00182 0.00189 91 3PY -0.00072 -0.00419 0.00201 0.00395 -0.00121 92 3PZ -0.00380 -0.01576 -0.01227 0.00423 0.00315 93 4XX -0.00020 0.00069 -0.00026 -0.00158 -0.00016 94 4YY -0.00232 0.00185 0.00005 -0.00194 -0.00008 95 4ZZ 0.00271 -0.00364 -0.00076 0.00350 0.00029 96 4XY 0.00039 -0.00076 -0.00047 0.00019 -0.00009 97 4XZ -0.00120 0.00547 0.00194 -0.00418 -0.00013 98 4YZ 0.00146 0.00163 0.00107 0.00018 -0.00011 99 11 C 1S 0.00803 -0.00443 -0.00038 0.00571 0.00002 100 2S -0.02610 0.00681 -0.00281 -0.01612 0.00012 101 2PX 0.00697 -0.01385 -0.00971 0.00704 -0.00015 102 2PY 0.00615 -0.01447 -0.00609 0.00187 0.00063 103 2PZ 0.05483 -0.00770 0.01261 0.02834 -0.00043 104 3S -0.05197 0.02565 -0.00854 -0.03311 -0.00071 105 3PX 0.00689 -0.01263 -0.00651 0.00748 -0.00061 106 3PY 0.00399 -0.00947 -0.00033 0.00449 0.00059 107 3PZ 0.02700 -0.00772 0.00281 0.01805 -0.00042 108 4XX 0.00190 -0.00126 -0.00021 0.00144 0.00000 109 4YY 0.00052 0.00072 0.00112 -0.00035 0.00007 110 4ZZ -0.00067 0.00002 -0.00072 0.00002 0.00004 111 4XY 0.00005 -0.00098 -0.00058 0.00032 -0.00006 112 4XZ -0.00172 -0.00035 -0.00062 -0.00074 0.00007 113 4YZ 0.00187 0.00063 0.00080 0.00095 0.00001 114 12 C 1S -0.00325 -0.00526 -0.00267 0.00044 -0.00018 115 2S -0.02190 0.01327 -0.00274 -0.01538 0.00024 116 2PX -0.01341 0.01007 -0.00818 -0.01965 -0.00131 117 2PY 0.05142 -0.00737 0.02109 0.00914 -0.00011 118 2PZ -0.02247 -0.01953 -0.01118 -0.00857 0.00110 119 3S -0.00628 0.00492 -0.00986 0.00356 -0.00040 120 3PX -0.00908 0.01788 -0.00106 -0.02409 -0.00126 121 3PY 0.00010 0.00700 0.00686 -0.01099 -0.00026 122 3PZ -0.00616 -0.01244 0.00238 -0.00467 0.00065 123 4XX 0.00382 -0.00394 -0.00249 0.00477 -0.00005 124 4YY 0.00229 0.00040 0.00159 -0.00030 -0.00002 125 4ZZ -0.00391 0.00182 0.00041 -0.00267 0.00004 126 4XY -0.00034 0.00102 0.00009 -0.00056 0.00002 127 4XZ -0.00204 0.00161 0.00080 -0.00211 0.00001 128 4YZ 0.00080 -0.00009 0.00049 0.00061 0.00003 129 13 C 1S 0.00734 -0.00222 0.00212 0.00397 -0.00019 130 2S -0.01230 0.00902 -0.00248 -0.00410 0.00018 131 2PX -0.06714 0.06089 0.03106 -0.05271 0.00161 132 2PY 0.01406 -0.01037 -0.00140 0.01625 0.00005 133 2PZ 0.04965 -0.04042 -0.02718 0.05177 -0.00079 134 3S -0.02776 0.02076 0.00005 -0.03124 -0.00085 135 3PX -0.05177 0.05032 0.02723 -0.05468 0.00076 136 3PY 0.01987 -0.01284 0.00281 0.01450 0.00037 137 3PZ 0.03787 -0.03654 -0.02156 0.03655 0.00029 138 4XX 0.00051 -0.00035 -0.00048 0.00039 -0.00007 139 4YY 0.00093 0.00020 0.00101 -0.00032 0.00006 140 4ZZ -0.00096 -0.00005 -0.00015 -0.00046 -0.00002 141 4XY 0.00222 0.00072 -0.00041 0.00079 -0.00029 142 4XZ -0.00136 0.00043 -0.00034 -0.00056 0.00003 143 4YZ -0.00108 0.00008 0.00099 0.00042 0.00020 144 14 C 1S 0.00564 -0.00796 -0.00434 0.00218 -0.00108 145 2S -0.01488 0.01053 0.00910 -0.01290 0.00173 146 2PX -0.06312 0.00785 0.02289 -0.03186 0.00805 147 2PY 0.00055 0.00183 -0.00274 -0.00394 -0.00030 148 2PZ 0.03623 0.00069 -0.01585 -0.00703 -0.00437 149 3S -0.00905 0.00674 0.01457 -0.00456 -0.00151 150 3PX -0.05221 0.01417 0.01939 -0.02116 0.00382 151 3PY 0.01645 -0.01018 -0.00091 0.01172 0.00110 152 3PZ 0.03296 -0.00570 -0.01520 0.00891 -0.00487 153 4XX 0.00255 -0.00454 -0.00097 0.00404 0.00029 154 4YY -0.00246 0.00217 -0.00022 -0.00157 -0.00015 155 4ZZ 0.00026 0.00243 0.00100 -0.00162 -0.00028 156 4XY -0.00121 0.00255 0.00149 -0.00155 -0.00011 157 4XZ -0.00040 0.00059 0.00078 0.00044 0.00012 158 4YZ 0.00315 -0.00334 -0.00135 0.00421 0.00009 159 15 C 1S 0.02052 -0.00123 0.00016 0.00288 -0.00199 160 2S -0.00437 0.00419 0.00775 0.00737 0.00365 161 2PX 0.04805 -0.07644 -0.02090 0.08784 0.00610 162 2PY 0.04968 -0.03221 0.01224 0.02545 0.00340 163 2PZ 0.01516 0.06546 0.02429 -0.03310 -0.00692 164 3S 0.01152 -0.01238 -0.00106 0.02295 0.00941 165 3PX 0.01180 -0.04914 -0.01242 0.05310 0.00464 166 3PY 0.02100 -0.01955 -0.00156 0.01768 0.00409 167 3PZ -0.01133 0.05074 0.02026 -0.03828 -0.00569 168 4XX 0.00511 -0.00340 -0.00222 0.00301 -0.00047 169 4YY -0.00437 0.00191 -0.00015 -0.00113 0.00000 170 4ZZ 0.00028 -0.00066 0.00086 -0.00039 0.00012 171 4XY 0.00228 -0.00196 0.00017 0.00239 -0.00002 172 4XZ -0.00460 0.00470 0.00263 -0.00304 0.00027 173 4YZ 0.00002 0.00193 0.00023 -0.00037 -0.00016 174 16 H 1S -0.00921 0.01937 0.00550 -0.01790 -0.00026 175 2S -0.01810 0.02283 0.00425 -0.03309 -0.00473 176 17 H 1S 0.01573 0.00495 0.00758 0.00472 -0.00011 177 2S 0.02843 0.00011 0.00562 0.01314 -0.00026 178 18 H 1S 0.02475 0.00356 0.01367 -0.00178 -0.00019 179 2S 0.03427 -0.00293 0.01740 0.00604 0.00019 180 19 H 1S -0.00209 -0.00391 -0.00240 -0.00308 0.00003 181 2S -0.00602 -0.00368 -0.00362 -0.00689 0.00034 182 20 H 1S 0.00525 -0.00206 0.00346 0.01568 0.00007 183 2S 0.01393 -0.00774 0.00060 0.02345 -0.00018 184 21 H 1S -0.03398 0.01561 -0.00670 -0.00780 0.00019 185 2S -0.03727 0.02075 -0.00652 -0.01654 -0.00124 186 22 H 1S 0.00629 -0.01090 -0.00529 0.00523 0.00014 187 2S 0.01509 -0.00991 0.00194 0.00595 0.00087 188 23 H 1S 0.00057 -0.03476 -0.01503 0.01562 0.00072 189 2S 0.00655 -0.05280 -0.02262 0.03267 0.00059 41 42 43 44 45 41 4YY 0.00121 42 4ZZ -0.00023 0.00151 43 4XY 0.00014 0.00033 0.00141 44 4XZ -0.00074 0.00046 -0.00037 0.00146 45 4YZ 0.00015 -0.00001 0.00049 -0.00020 0.00192 46 4 H 1S 0.00043 0.00164 0.00034 0.00048 -0.00154 47 2S 0.00067 0.00389 0.00086 0.00190 -0.00332 48 5 H 1S 0.00027 -0.00326 -0.00170 -0.00169 0.00035 49 2S 0.00021 -0.00693 -0.00342 -0.00274 0.00071 50 6 H 1S 0.00010 0.00217 -0.00196 0.00102 -0.00703 51 2S -0.00304 0.00384 -0.00050 0.00235 -0.00679 52 7 H 1S 0.00071 0.00518 0.00526 0.00249 0.01445 53 2S 0.00042 0.00637 0.00508 0.00158 0.01087 54 8 O 1S 0.00174 -0.00040 0.00464 -0.00465 0.00411 55 2S -0.00386 0.00135 -0.01079 0.01076 -0.00900 56 2PX 0.00793 -0.01377 0.00503 -0.02055 0.01302 57 2PY -0.01636 0.00471 0.01090 0.01335 0.00896 58 2PZ 0.00705 0.02204 0.01436 -0.00273 0.00013 59 3S -0.00073 0.00095 -0.01393 0.00880 -0.01632 60 3PX 0.00475 -0.01100 0.00071 -0.01288 0.00807 61 3PY -0.01099 0.00318 0.00639 0.00931 0.00496 62 3PZ 0.00450 0.01521 0.00859 0.00008 -0.00120 63 4XX -0.00005 0.00026 -0.00023 0.00014 0.00011 64 4YY -0.00084 0.00020 0.00083 0.00062 0.00076 65 4ZZ 0.00015 -0.00022 -0.00003 -0.00023 0.00040 66 4XY 0.00031 -0.00030 0.00009 -0.00091 0.00052 67 4XZ -0.00016 -0.00012 -0.00021 0.00050 0.00007 68 4YZ 0.00020 0.00103 0.00037 -0.00017 0.00014 69 9 O 1S -0.00110 -0.00032 -0.00021 0.00015 -0.00028 70 2S 0.00171 0.00077 0.00017 -0.00040 0.00062 71 2PX -0.00287 -0.00245 -0.00613 -0.00038 -0.00463 72 2PY -0.00510 -0.00004 -0.00393 0.00138 -0.00315 73 2PZ -0.00216 0.00311 -0.00420 0.00223 -0.00355 74 3S 0.00275 0.00137 0.00078 -0.00185 0.00011 75 3PX -0.00135 -0.00204 -0.00443 -0.00032 -0.00183 76 3PY -0.00388 -0.00021 -0.00247 0.00119 -0.00210 77 3PZ -0.00100 0.00214 -0.00168 0.00131 -0.00292 78 4XX 0.00010 0.00000 -0.00043 0.00002 0.00020 79 4YY 0.00005 0.00001 0.00038 0.00010 0.00032 80 4ZZ -0.00010 -0.00006 -0.00007 -0.00006 -0.00041 81 4XY 0.00039 -0.00018 0.00031 -0.00007 0.00021 82 4XZ 0.00026 -0.00014 0.00002 -0.00007 -0.00018 83 4YZ 0.00028 -0.00032 0.00034 -0.00012 0.00000 84 10 C 1S 0.00007 -0.00069 -0.00029 0.00065 0.00017 85 2S -0.00044 0.00056 0.00033 -0.00111 -0.00026 86 2PX -0.00011 0.00023 -0.00022 -0.00115 0.00068 87 2PY 0.00061 0.00037 0.00063 0.00017 -0.00044 88 2PZ 0.00112 -0.00266 -0.00040 0.00260 0.00082 89 3S -0.00194 0.00085 0.00242 -0.00158 -0.00103 90 3PX -0.00060 -0.00066 -0.00083 -0.00032 0.00011 91 3PY 0.00043 0.00106 0.00058 0.00008 -0.00085 92 3PZ -0.00011 -0.00342 -0.00082 0.00051 0.00082 93 4XX 0.00005 0.00003 -0.00009 0.00018 0.00013 94 4YY 0.00012 0.00002 0.00006 0.00005 -0.00003 95 4ZZ -0.00012 -0.00014 0.00003 -0.00023 -0.00001 96 4XY 0.00002 0.00000 0.00003 0.00006 0.00000 97 4XZ 0.00005 0.00012 -0.00005 0.00000 0.00009 98 4YZ 0.00004 0.00008 0.00005 -0.00004 -0.00005 99 11 C 1S -0.00009 -0.00049 -0.00019 -0.00008 0.00012 100 2S 0.00009 0.00097 0.00058 -0.00005 -0.00081 101 2PX -0.00035 0.00041 0.00076 -0.00071 -0.00033 102 2PY -0.00079 -0.00041 -0.00008 -0.00015 -0.00029 103 2PZ 0.00067 -0.00128 -0.00081 0.00032 0.00123 104 3S 0.00020 0.00187 -0.00001 0.00192 0.00002 105 3PX 0.00016 0.00025 0.00075 -0.00081 0.00038 106 3PY -0.00068 0.00000 0.00019 -0.00041 -0.00055 107 3PZ 0.00073 -0.00088 -0.00038 -0.00036 0.00082 108 4XX 0.00000 -0.00003 0.00010 -0.00005 -0.00008 109 4YY -0.00001 -0.00003 0.00012 -0.00008 -0.00013 110 4ZZ 0.00000 -0.00007 -0.00028 0.00009 0.00024 111 4XY -0.00001 0.00003 -0.00001 0.00004 0.00000 112 4XZ -0.00007 0.00009 0.00030 -0.00009 -0.00033 113 4YZ -0.00002 0.00002 -0.00007 -0.00006 0.00008 114 12 C 1S -0.00002 -0.00013 0.00038 -0.00021 -0.00053 115 2S 0.00001 0.00072 -0.00027 0.00070 0.00045 116 2PX 0.00059 -0.00044 -0.00671 0.00222 0.00641 117 2PY 0.00001 -0.00069 0.00301 -0.00120 -0.00218 118 2PZ -0.00071 0.00015 0.00380 -0.00187 -0.00407 119 3S 0.00164 -0.00060 -0.00096 -0.00092 0.00269 120 3PX 0.00015 0.00026 -0.00421 0.00229 0.00450 121 3PY -0.00055 0.00095 0.00153 0.00100 -0.00187 122 3PZ -0.00038 -0.00007 0.00362 -0.00180 -0.00368 123 4XX 0.00006 -0.00008 -0.00019 -0.00005 0.00025 124 4YY -0.00001 -0.00003 0.00014 -0.00004 -0.00008 125 4ZZ -0.00007 0.00011 -0.00008 0.00014 -0.00008 126 4XY -0.00004 0.00010 0.00015 0.00006 -0.00014 127 4XZ -0.00006 0.00009 0.00029 -0.00002 -0.00020 128 4YZ 0.00002 -0.00009 -0.00008 0.00000 0.00006 129 13 C 1S -0.00003 -0.00034 -0.00008 -0.00023 0.00024 130 2S 0.00017 0.00050 0.00078 0.00033 -0.00067 131 2PX -0.00101 0.00149 0.00070 0.00178 -0.00186 132 2PY -0.00026 0.00004 0.00030 -0.00061 0.00041 133 2PZ 0.00091 -0.00061 0.00060 -0.00130 0.00059 134 3S -0.00061 0.00140 -0.00014 0.00303 -0.00105 135 3PX -0.00139 0.00155 0.00058 0.00236 -0.00173 136 3PY -0.00020 -0.00022 0.00129 -0.00151 -0.00033 137 3PZ -0.00004 -0.00090 -0.00034 -0.00052 0.00089 138 4XX 0.00004 -0.00004 -0.00032 0.00006 0.00033 139 4YY -0.00003 -0.00002 0.00014 -0.00002 -0.00013 140 4ZZ -0.00001 0.00007 0.00017 -0.00004 -0.00016 141 4XY 0.00013 0.00008 -0.00015 0.00013 0.00022 142 4XZ -0.00004 0.00005 0.00000 0.00003 0.00001 143 4YZ -0.00006 -0.00001 0.00031 -0.00013 -0.00034 144 14 C 1S 0.00005 -0.00020 0.00014 -0.00051 0.00041 145 2S -0.00074 -0.00025 -0.00029 0.00110 -0.00067 146 2PX -0.00339 -0.00147 0.00409 -0.00235 -0.00565 147 2PY 0.00025 0.00029 0.00084 -0.00044 -0.00084 148 2PZ 0.00152 0.00027 -0.00401 0.00207 0.00502 149 3S 0.00115 0.00142 0.00160 -0.00122 -0.00210 150 3PX -0.00122 0.00005 0.00390 -0.00223 -0.00509 151 3PY -0.00034 -0.00046 0.00159 -0.00157 -0.00030 152 3PZ 0.00194 0.00117 -0.00268 0.00114 0.00390 153 4XX -0.00010 -0.00015 0.00006 -0.00029 0.00000 154 4YY 0.00011 0.00007 0.00003 0.00016 -0.00008 155 4ZZ 0.00002 0.00021 -0.00003 0.00017 0.00003 156 4XY 0.00000 0.00012 -0.00007 0.00011 0.00002 157 4XZ -0.00007 0.00003 -0.00003 -0.00004 -0.00008 158 4YZ -0.00002 -0.00005 0.00003 -0.00013 0.00003 159 15 C 1S 0.00017 0.00013 -0.00079 0.00132 0.00088 160 2S -0.00124 -0.00083 0.00193 -0.00312 -0.00224 161 2PX -0.00218 -0.00210 0.00276 -0.00608 -0.00213 162 2PY -0.00333 0.00015 -0.00136 -0.00243 0.00110 163 2PZ 0.00163 0.00376 -0.00194 0.00171 0.00161 164 3S -0.00337 -0.00482 0.00024 -0.00298 -0.00132 165 3PX -0.00137 -0.00127 0.00192 -0.00420 -0.00315 166 3PY -0.00164 -0.00265 -0.00214 -0.00126 0.00079 167 3PZ 0.00184 0.00272 -0.00164 0.00207 0.00012 168 4XX 0.00005 0.00021 -0.00036 0.00030 0.00039 169 4YY 0.00018 -0.00007 0.00013 -0.00002 -0.00019 170 4ZZ -0.00011 0.00006 0.00017 -0.00012 -0.00003 171 4XY -0.00001 -0.00004 -0.00003 -0.00013 0.00004 172 4XZ -0.00007 -0.00002 0.00001 0.00000 -0.00028 173 4YZ 0.00004 0.00016 -0.00001 0.00002 0.00000 174 16 H 1S 0.00007 0.00054 -0.00039 0.00001 0.00070 175 2S 0.00179 0.00263 -0.00036 0.00092 0.00069 176 17 H 1S 0.00037 -0.00051 -0.00145 0.00055 0.00144 177 2S 0.00041 -0.00090 -0.00262 0.00039 0.00300 178 18 H 1S 0.00019 -0.00024 0.00130 -0.00036 -0.00063 179 2S 0.00012 -0.00077 0.00179 -0.00123 -0.00132 180 19 H 1S -0.00020 -0.00010 -0.00054 0.00001 0.00061 181 2S -0.00051 -0.00019 -0.00129 0.00042 0.00104 182 20 H 1S 0.00001 0.00025 -0.00012 0.00008 -0.00016 183 2S 0.00004 0.00048 0.00029 -0.00075 0.00007 184 21 H 1S 0.00147 -0.00093 0.00185 -0.00018 -0.00190 185 2S 0.00225 -0.00093 0.00028 0.00080 -0.00131 186 22 H 1S -0.00034 0.00035 0.00095 -0.00055 -0.00098 187 2S -0.00083 0.00003 0.00128 -0.00062 -0.00229 188 23 H 1S -0.00016 -0.00139 0.00009 0.00068 -0.00021 189 2S -0.00023 -0.00127 -0.00026 0.00038 -0.00027 46 47 48 49 50 46 4 H 1S 0.22294 47 2S 0.17146 0.16172 48 5 H 1S -0.04414 -0.07675 0.22259 49 2S -0.08442 -0.10988 0.17749 0.18516 50 6 H 1S -0.00031 -0.00121 -0.00723 -0.01837 0.21684 51 2S 0.00211 0.00684 -0.01713 -0.03207 0.15543 52 7 H 1S -0.00030 -0.00120 -0.00723 -0.01838 -0.01063 53 2S 0.00211 0.00685 -0.01713 -0.03207 -0.01046 54 8 O 1S 0.00961 0.00436 0.00931 0.00624 -0.00306 55 2S -0.02408 -0.01290 -0.02051 -0.01122 0.00877 56 2PX -0.06456 -0.11555 0.01839 0.06940 -0.02394 57 2PY -0.01485 -0.03386 -0.01634 -0.03132 0.02105 58 2PZ 0.03289 0.08051 -0.06942 -0.15344 -0.01038 59 3S -0.03546 -0.00269 -0.04837 -0.03388 0.01592 60 3PX -0.05462 -0.08799 0.02303 0.06502 -0.01604 61 3PY -0.00705 -0.01706 -0.01181 -0.02178 0.01676 62 3PZ 0.03280 0.06959 -0.05864 -0.11348 -0.00765 63 4XX 0.00590 0.00509 -0.00113 -0.00189 0.00023 64 4YY -0.00056 -0.00314 0.00014 -0.00155 0.00070 65 4ZZ -0.00255 -0.00312 0.00588 0.00649 -0.00082 66 4XY 0.00180 -0.00188 0.00053 0.00152 0.00086 67 4XZ 0.00101 0.00033 0.00274 0.00224 -0.00087 68 4YZ 0.00002 0.00091 0.00174 -0.00291 0.00082 69 9 O 1S 0.00961 0.00436 0.00932 0.00624 0.01447 70 2S -0.02408 -0.01290 -0.02051 -0.01122 -0.02977 71 2PX -0.06456 -0.11553 0.01839 0.06940 0.01123 72 2PY 0.01485 0.03387 0.01634 0.03135 -0.01622 73 2PZ 0.03289 0.08052 -0.06942 -0.15345 0.04510 74 3S -0.03547 -0.00270 -0.04836 -0.03386 -0.07661 75 3PX -0.05462 -0.08798 0.02302 0.06502 0.00076 76 3PY 0.00706 0.01706 0.01181 0.02179 -0.00846 77 3PZ 0.03281 0.06959 -0.05864 -0.11349 0.03447 78 4XX 0.00590 0.00509 -0.00113 -0.00189 0.00295 79 4YY -0.00056 -0.00314 0.00014 -0.00155 0.00083 80 4ZZ -0.00255 -0.00312 0.00588 0.00649 0.00550 81 4XY -0.00180 0.00188 -0.00053 -0.00152 -0.00289 82 4XZ 0.00101 0.00033 0.00274 0.00224 0.00380 83 4YZ -0.00002 -0.00091 -0.00174 0.00291 -0.00318 84 10 C 1S -0.00133 -0.00255 0.00262 -0.00088 -0.00121 85 2S 0.00170 0.00439 -0.00397 0.00102 0.00053 86 2PX 0.00368 0.00848 -0.00814 0.01239 -0.00087 87 2PY 0.00121 0.00595 -0.00125 -0.00328 0.00170 88 2PZ 0.00096 -0.00210 -0.00093 0.00551 -0.00048 89 3S 0.00412 0.00764 -0.01222 -0.00778 0.01369 90 3PX 0.00075 0.00133 -0.00312 0.00797 0.00206 91 3PY 0.00205 0.00580 -0.00013 -0.00472 0.00441 92 3PZ -0.00607 -0.01267 0.00735 0.01735 -0.00104 93 4XX 0.00015 0.00038 0.00000 0.00030 -0.00045 94 4YY 0.00002 0.00024 -0.00008 -0.00003 -0.00051 95 4ZZ -0.00071 -0.00155 0.00067 0.00083 0.00059 96 4XY -0.00025 -0.00032 0.00044 0.00022 -0.00016 97 4XZ 0.00033 0.00092 -0.00052 -0.00011 -0.00061 98 4YZ 0.00014 0.00033 -0.00015 -0.00045 -0.00023 99 11 C 1S -0.00133 -0.00256 0.00263 -0.00088 0.00022 100 2S 0.00171 0.00441 -0.00398 0.00101 0.00145 101 2PX 0.00370 0.00852 -0.00816 0.01237 0.00049 102 2PY -0.00121 -0.00594 0.00124 0.00326 0.00211 103 2PZ 0.00096 -0.00210 -0.00093 0.00551 -0.00312 104 3S 0.00413 0.00765 -0.01223 -0.00779 -0.00308 105 3PX 0.00076 0.00135 -0.00314 0.00795 -0.00941 106 3PY -0.00204 -0.00578 0.00011 0.00469 0.00409 107 3PZ -0.00606 -0.01266 0.00733 0.01734 -0.00720 108 4XX 0.00015 0.00038 0.00000 0.00030 0.00106 109 4YY 0.00002 0.00024 -0.00008 -0.00003 0.00039 110 4ZZ -0.00071 -0.00155 0.00067 0.00083 -0.00093 111 4XY 0.00025 0.00032 -0.00044 -0.00022 -0.00018 112 4XZ 0.00033 0.00092 -0.00052 -0.00011 0.00145 113 4YZ -0.00014 -0.00033 0.00015 0.00045 -0.00019 114 12 C 1S 0.00172 0.00251 -0.00159 -0.00268 0.00728 115 2S -0.00204 -0.00265 0.00190 0.00304 -0.01742 116 2PX -0.01213 -0.02560 0.00964 0.02048 -0.02452 117 2PY 0.00176 0.00433 -0.00219 -0.00446 0.00108 118 2PZ 0.00298 0.00674 -0.00323 -0.01337 0.02455 119 3S -0.01987 -0.03335 0.02169 0.03673 -0.02912 120 3PX -0.00329 -0.00915 0.00246 0.00763 -0.02618 121 3PY 0.01057 0.01917 -0.01270 -0.02330 0.01046 122 3PZ 0.00975 0.01742 -0.00648 -0.01667 0.01183 123 4XX 0.00043 0.00014 -0.00041 -0.00013 0.00239 124 4YY -0.00014 0.00011 0.00004 -0.00013 -0.00186 125 4ZZ 0.00002 0.00022 -0.00012 -0.00055 0.00093 126 4XY 0.00017 0.00051 -0.00005 -0.00040 0.00061 127 4XZ 0.00033 0.00109 -0.00015 0.00007 -0.00260 128 4YZ -0.00009 -0.00023 0.00005 0.00040 -0.00068 129 13 C 1S -0.00114 -0.00252 0.00060 0.00073 0.00195 130 2S 0.00323 0.00657 -0.00123 -0.00223 -0.00599 131 2PX 0.00734 0.01859 -0.00329 -0.00884 -0.03032 132 2PY 0.00013 -0.00028 -0.00015 0.00376 0.00075 133 2PZ -0.00202 -0.00618 -0.00037 0.00543 0.02249 134 3S 0.01392 0.02352 -0.01305 -0.02037 -0.00675 135 3PX 0.00889 0.01996 -0.00593 -0.01432 -0.02241 136 3PY 0.00352 0.00502 -0.00280 -0.00250 0.00116 137 3PZ -0.00088 -0.00508 -0.00211 0.00188 0.02148 138 4XX -0.00060 -0.00128 0.00037 0.00102 -0.00106 139 4YY 0.00045 0.00082 -0.00022 -0.00054 -0.00003 140 4ZZ 0.00057 0.00101 -0.00044 -0.00122 0.00133 141 4XY -0.00019 -0.00050 0.00008 0.00036 -0.00069 142 4XZ 0.00017 0.00026 0.00002 -0.00002 -0.00089 143 4YZ 0.00046 0.00099 -0.00032 -0.00077 0.00039 144 14 C 1S -0.00114 -0.00252 0.00060 0.00073 0.00030 145 2S 0.00323 0.00657 -0.00123 -0.00223 -0.00027 146 2PX 0.00734 0.01860 -0.00329 -0.00885 0.00340 147 2PY -0.00013 0.00028 0.00015 -0.00377 -0.00131 148 2PZ -0.00203 -0.00619 -0.00037 0.00543 -0.00178 149 3S 0.01392 0.02352 -0.01305 -0.02036 0.00439 150 3PX 0.00890 0.01997 -0.00593 -0.01432 0.00435 151 3PY -0.00351 -0.00502 0.00280 0.00250 0.00206 152 3PZ -0.00089 -0.00510 -0.00210 0.00189 -0.00217 153 4XX -0.00060 -0.00128 0.00037 0.00102 0.00109 154 4YY 0.00045 0.00082 -0.00022 -0.00054 -0.00057 155 4ZZ 0.00057 0.00101 -0.00044 -0.00122 -0.00012 156 4XY 0.00019 0.00050 -0.00008 -0.00036 -0.00142 157 4XZ 0.00017 0.00026 0.00002 -0.00002 0.00012 158 4YZ -0.00046 -0.00099 0.00032 0.00077 0.00138 159 15 C 1S 0.00172 0.00251 -0.00159 -0.00267 -0.00247 160 2S -0.00204 -0.00265 0.00190 0.00304 0.00548 161 2PX -0.01213 -0.02560 0.00964 0.02048 0.02136 162 2PY -0.00176 -0.00434 0.00219 0.00447 0.01023 163 2PZ 0.00298 0.00674 -0.00323 -0.01337 -0.01524 164 3S -0.01987 -0.03336 0.02170 0.03674 0.00986 165 3PX -0.00330 -0.00916 0.00247 0.00764 0.02180 166 3PY -0.01058 -0.01920 0.01272 0.02333 -0.00012 167 3PZ 0.00973 0.01740 -0.00646 -0.01664 -0.01452 168 4XX 0.00043 0.00014 -0.00040 -0.00013 0.00008 169 4YY -0.00013 0.00011 0.00004 -0.00013 -0.00041 170 4ZZ 0.00002 0.00023 -0.00012 -0.00055 0.00042 171 4XY -0.00017 -0.00051 0.00005 0.00040 -0.00030 172 4XZ 0.00033 0.00109 -0.00015 0.00007 -0.00018 173 4YZ 0.00009 0.00023 -0.00005 -0.00040 0.00028 174 16 H 1S 0.00286 0.00712 -0.00381 0.00701 -0.00278 175 2S 0.00816 0.01719 -0.00701 -0.00719 -0.00868 176 17 H 1S -0.00222 -0.00708 0.00328 0.00122 -0.00567 177 2S -0.00368 -0.01037 0.00479 0.00333 -0.01140 178 18 H 1S -0.00140 -0.00092 0.00096 0.00108 -0.01099 179 2S -0.00041 0.00084 0.00160 0.00182 -0.00796 180 19 H 1S -0.00109 -0.00264 0.00144 0.00222 -0.00184 181 2S -0.00269 -0.00526 0.00213 0.00310 0.00093 182 20 H 1S -0.00109 -0.00264 0.00144 0.00222 0.00080 183 2S -0.00269 -0.00526 0.00213 0.00310 0.00199 184 21 H 1S -0.00140 -0.00091 0.00095 0.00107 -0.00264 185 2S -0.00042 0.00084 0.00160 0.00183 -0.01051 186 22 H 1S 0.00287 0.00714 -0.00382 0.00701 0.00528 187 2S 0.00816 0.01720 -0.00700 -0.00719 0.01839 188 23 H 1S -0.00221 -0.00707 0.00327 0.00121 0.00331 189 2S -0.00366 -0.01034 0.00477 0.00332 0.00624 51 52 53 54 55 51 2S 0.12977 52 7 H 1S -0.01045 0.21684 53 2S -0.00724 0.15544 0.12978 54 8 O 1S -0.00342 0.01447 0.01558 2.07618 55 2S 0.00947 -0.02977 -0.03195 -0.17850 0.50284 56 2PX -0.05279 0.01122 0.01324 -0.01013 0.02393 57 2PY 0.04566 0.01621 0.01994 0.03984 -0.07524 58 2PZ 0.00022 0.04512 0.07789 -0.00669 0.00663 59 3S 0.01445 -0.07661 -0.06608 -0.25096 0.60230 60 3PX -0.03623 0.00075 -0.00487 -0.00708 0.01617 61 3PY 0.03327 0.00845 0.00928 0.02453 -0.04683 62 3PZ 0.00108 0.03449 0.05423 -0.00548 0.00604 63 4XX 0.00020 0.00295 0.00082 -0.01518 -0.00285 64 4YY 0.00210 0.00083 0.00169 -0.01260 -0.00845 65 4ZZ -0.00164 0.00551 0.00393 -0.01338 -0.00665 66 4XY -0.00055 0.00289 0.00304 -0.00151 0.00340 67 4XZ -0.00075 0.00380 0.00136 -0.00388 0.00826 68 4YZ 0.00089 0.00318 0.00426 -0.00128 0.00263 69 9 O 1S 0.01559 -0.00306 -0.00342 0.00109 -0.00195 70 2S -0.03195 0.00877 0.00947 -0.00195 0.00450 71 2PX 0.01325 -0.02393 -0.05277 -0.00528 0.01119 72 2PY -0.01998 -0.02104 -0.04563 -0.01024 0.02607 73 2PZ 0.07786 -0.01038 0.00021 -0.00817 0.01354 74 3S -0.06609 0.01591 0.01443 -0.01340 0.02704 75 3PX -0.00487 -0.01603 -0.03620 -0.00758 0.01777 76 3PY -0.00930 -0.01675 -0.03325 -0.00394 0.01065 77 3PZ 0.05421 -0.00764 0.00108 -0.00896 0.01651 78 4XX 0.00082 0.00023 0.00020 0.00036 -0.00048 79 4YY 0.00169 0.00070 0.00210 0.00037 -0.00110 80 4ZZ 0.00393 -0.00082 -0.00164 -0.00009 0.00045 81 4XY -0.00304 -0.00086 0.00055 0.00078 -0.00192 82 4XZ 0.00136 -0.00087 -0.00075 0.00018 -0.00057 83 4YZ -0.00427 -0.00082 -0.00089 0.00067 -0.00152 84 10 C 1S -0.00249 0.00022 -0.00025 -0.00097 0.00297 85 2S 0.00139 0.00144 0.00686 0.00159 -0.00409 86 2PX -0.00697 0.00049 0.00349 0.00537 -0.01252 87 2PY 0.00922 -0.00211 0.00048 -0.00167 0.00438 88 2PZ 0.00110 -0.00312 -0.01544 -0.00225 0.00252 89 3S 0.01977 -0.00310 0.00276 0.01103 -0.02544 90 3PX -0.00143 -0.00942 -0.00612 0.00320 -0.00693 91 3PY 0.00668 -0.00408 -0.00226 -0.00239 0.00383 92 3PZ -0.00084 -0.00719 -0.01610 0.00041 0.00084 93 4XX -0.00092 0.00106 0.00076 0.00000 0.00006 94 4YY -0.00037 0.00039 0.00075 -0.00008 0.00025 95 4ZZ 0.00075 -0.00093 -0.00171 0.00015 -0.00025 96 4XY 0.00001 0.00017 -0.00008 -0.00015 0.00041 97 4XZ -0.00125 0.00145 0.00231 0.00029 -0.00071 98 4YZ -0.00066 0.00019 0.00071 0.00002 0.00012 99 11 C 1S -0.00026 -0.00121 -0.00249 0.00050 -0.00051 100 2S 0.00686 0.00054 0.00139 -0.00095 0.00130 101 2PX 0.00349 -0.00087 -0.00696 0.00021 0.00071 102 2PY -0.00046 -0.00170 -0.00923 0.00021 -0.00128 103 2PZ -0.01545 -0.00048 0.00109 0.00099 0.00010 104 3S 0.00278 0.01369 0.01977 -0.00332 0.01034 105 3PX -0.00612 0.00206 -0.00144 0.00045 -0.00001 106 3PY 0.00228 -0.00441 -0.00667 0.00080 -0.00290 107 3PZ -0.01610 -0.00105 -0.00085 0.00172 -0.00395 108 4XX 0.00076 -0.00045 -0.00092 0.00008 -0.00027 109 4YY 0.00075 -0.00051 -0.00037 -0.00002 -0.00008 110 4ZZ -0.00171 0.00060 0.00075 -0.00004 0.00005 111 4XY 0.00008 0.00016 -0.00001 -0.00024 0.00059 112 4XZ 0.00231 -0.00061 -0.00125 -0.00011 0.00019 113 4YZ -0.00071 0.00023 0.00065 0.00017 -0.00017 114 12 C 1S 0.00915 -0.00247 -0.00501 -0.00022 -0.00032 115 2S -0.01577 0.00548 0.00767 -0.00117 0.00238 116 2PX -0.03751 0.02138 0.02728 -0.00063 0.00359 117 2PY 0.00823 -0.01024 -0.01593 0.00076 -0.00223 118 2PZ 0.04108 -0.01526 -0.02905 -0.00030 -0.00319 119 3S -0.03875 0.00986 0.01298 0.00648 -0.01565 120 3PX -0.03203 0.02182 0.02658 -0.00010 0.00149 121 3PY 0.01813 0.00012 -0.00086 -0.00382 0.00856 122 3PZ 0.02567 -0.01453 -0.02286 -0.00054 -0.00260 123 4XX 0.00120 0.00008 -0.00087 0.00016 -0.00015 124 4YY -0.00106 -0.00041 -0.00052 -0.00010 0.00016 125 4ZZ 0.00101 0.00042 0.00119 -0.00031 0.00063 126 4XY 0.00062 0.00030 0.00027 -0.00006 0.00016 127 4XZ -0.00082 -0.00018 0.00003 -0.00004 -0.00011 128 4YZ -0.00128 -0.00028 -0.00006 0.00004 -0.00001 129 13 C 1S 0.00054 0.00030 0.00056 0.00007 0.00022 130 2S -0.00297 -0.00027 0.00036 0.00040 -0.00139 131 2PX -0.02553 0.00341 0.02842 -0.00321 0.00582 132 2PY 0.00555 0.00131 0.00218 0.00044 -0.00008 133 2PZ 0.00801 -0.00180 -0.01952 0.00289 -0.00443 134 3S 0.00145 0.00440 0.00371 -0.00680 0.01604 135 3PX -0.01161 0.00436 0.02074 -0.00439 0.00922 136 3PY 0.00587 -0.00207 -0.00448 0.00254 -0.00652 137 3PZ 0.01456 -0.00218 -0.01783 0.00089 0.00039 138 4XX -0.00190 0.00109 0.00137 -0.00001 0.00014 139 4YY 0.00040 -0.00057 -0.00071 -0.00004 0.00002 140 4ZZ 0.00199 -0.00013 -0.00027 -0.00001 -0.00013 141 4XY -0.00194 0.00142 0.00158 0.00015 -0.00016 142 4XZ -0.00025 0.00012 0.00022 -0.00005 0.00009 143 4YZ 0.00107 -0.00138 -0.00097 -0.00001 -0.00012 144 14 C 1S 0.00057 0.00195 0.00053 0.00052 -0.00189 145 2S 0.00036 -0.00598 -0.00296 -0.00201 0.00462 146 2PX 0.02842 -0.03033 -0.02554 -0.00349 0.00390 147 2PY -0.00218 -0.00076 -0.00555 0.00093 -0.00300 148 2PZ -0.01952 0.02250 0.00804 0.00061 0.00148 149 3S 0.00370 -0.00677 0.00143 0.00047 -0.00837 150 3PX 0.02074 -0.02243 -0.01163 -0.00122 -0.00286 151 3PY 0.00447 -0.00118 -0.00589 0.00509 -0.01131 152 3PZ -0.01783 0.02148 0.01457 0.00200 -0.00355 153 4XX 0.00137 -0.00106 -0.00190 0.00022 -0.00047 154 4YY -0.00071 -0.00003 0.00040 -0.00008 0.00020 155 4ZZ -0.00026 0.00133 0.00199 -0.00013 0.00050 156 4XY -0.00158 0.00069 0.00194 -0.00004 0.00010 157 4XZ 0.00021 -0.00089 -0.00025 -0.00008 0.00009 158 4YZ 0.00097 -0.00039 -0.00107 0.00026 -0.00043 159 15 C 1S -0.00501 0.00728 0.00915 -0.00055 0.00207 160 2S 0.00767 -0.01743 -0.01578 0.00280 -0.00568 161 2PX 0.02725 -0.02453 -0.03754 0.00613 -0.01312 162 2PY 0.01593 -0.00109 -0.00825 0.00008 0.00036 163 2PZ -0.02902 0.02455 0.04106 0.00044 0.00092 164 3S 0.01298 -0.02911 -0.03875 -0.00090 0.01006 165 3PX 0.02656 -0.02618 -0.03205 -0.00233 0.00347 166 3PY 0.00086 -0.01046 -0.01814 -0.00430 0.01245 167 3PZ -0.02283 0.01183 0.02566 -0.00490 0.00930 168 4XX -0.00087 0.00239 0.00120 -0.00004 0.00040 169 4YY -0.00052 -0.00186 -0.00106 0.00023 -0.00057 170 4ZZ 0.00119 0.00093 0.00101 0.00028 -0.00073 171 4XY -0.00027 -0.00061 -0.00062 0.00006 -0.00024 172 4XZ 0.00003 -0.00260 -0.00082 -0.00016 0.00033 173 4YZ 0.00006 0.00068 0.00128 0.00004 -0.00003 174 16 H 1S -0.00790 0.00528 0.00746 0.00265 -0.00694 175 2S -0.01529 0.01840 0.02166 -0.00421 0.00485 176 17 H 1S -0.01361 0.00331 0.00704 0.00064 -0.00077 177 2S -0.02180 0.00624 0.00932 0.00132 -0.00118 178 18 H 1S -0.00732 -0.00264 -0.00410 0.00035 -0.00098 179 2S -0.00374 -0.01052 -0.01336 0.00088 -0.00248 180 19 H 1S 0.00544 0.00080 -0.00054 -0.00015 0.00015 181 2S 0.00667 0.00200 0.00027 -0.00104 0.00263 182 20 H 1S -0.00054 -0.00184 0.00543 0.00024 0.00002 183 2S 0.00026 0.00093 0.00666 0.00191 -0.00376 184 21 H 1S -0.00410 -0.01100 -0.00732 0.00111 -0.00243 185 2S -0.01335 -0.00796 -0.00374 -0.00395 0.00849 186 22 H 1S 0.00745 -0.00279 -0.00790 -0.00020 0.00087 187 2S 0.02164 -0.00868 -0.01528 -0.00152 0.00354 188 23 H 1S 0.00704 -0.00567 -0.01361 -0.00208 0.00338 189 2S 0.00932 -0.01140 -0.02180 -0.00292 0.00508 56 57 58 59 60 56 2PX 0.64515 57 2PY -0.03053 0.65533 58 2PZ -0.14435 -0.03033 0.72024 59 3S 0.03554 -0.21780 0.06727 0.78072 60 3PX 0.40757 -0.04069 -0.16145 0.01995 0.26926 61 3PY -0.04001 0.42104 -0.02517 -0.13594 -0.03783 62 3PZ -0.14832 -0.03567 0.47211 0.04981 -0.13925 63 4XX -0.01111 -0.00440 0.00269 -0.00429 -0.00625 64 4YY 0.00200 0.03990 -0.00149 -0.01842 -0.00011 65 4ZZ 0.00488 -0.00508 -0.00923 -0.00832 0.00390 66 4XY 0.02748 -0.00691 -0.00421 0.00448 0.01702 67 4XZ -0.00350 0.00140 -0.00621 0.00783 -0.00162 68 4YZ -0.00363 -0.00363 0.02891 0.00456 -0.00471 69 9 O 1S -0.00528 0.01024 -0.00817 -0.01340 -0.00758 70 2S 0.01118 -0.02608 0.01354 0.02703 0.01778 71 2PX 0.00488 0.00256 -0.01337 0.03647 0.01029 72 2PY -0.00254 0.13372 -0.00502 0.05652 -0.00254 73 2PZ -0.01337 0.00505 -0.00311 0.06552 -0.00557 74 3S 0.03652 -0.05655 0.06546 0.08682 0.02985 75 3PX 0.01028 0.00256 -0.00556 0.02981 0.01249 76 3PY -0.00299 0.10499 -0.01088 0.02656 -0.00207 77 3PZ -0.00439 0.00160 0.00302 0.05450 -0.00318 78 4XX -0.00151 -0.00263 -0.00252 -0.00156 -0.00043 79 4YY 0.00120 0.00225 0.00013 -0.00514 0.00044 80 4ZZ -0.00069 -0.00154 -0.00396 0.00064 -0.00013 81 4XY -0.00058 -0.00284 0.00053 -0.00246 -0.00026 82 4XZ -0.00082 -0.00315 -0.00109 -0.00049 -0.00026 83 4YZ -0.00008 -0.00192 -0.00007 -0.00245 -0.00048 84 10 C 1S -0.00523 -0.00080 0.00476 0.00117 -0.00238 85 2S 0.01660 -0.00168 -0.01433 -0.00632 0.00987 86 2PX 0.02014 0.00516 -0.02828 -0.02772 0.01330 87 2PY -0.00701 -0.00555 0.01086 0.00662 -0.00556 88 2PZ -0.00936 0.00174 -0.00318 0.02082 -0.00814 89 3S 0.01739 0.02975 -0.02449 -0.03653 0.01098 90 3PX 0.01449 0.01737 -0.03558 -0.01583 0.01126 91 3PY -0.01954 -0.00825 0.03448 0.00655 -0.01427 92 3PZ 0.03062 0.01333 -0.05851 0.00426 0.02324 93 4XX -0.00174 0.00042 0.00088 0.00011 -0.00141 94 4YY -0.00011 -0.00044 0.00066 0.00069 -0.00042 95 4ZZ 0.00239 -0.00002 -0.00208 -0.00067 0.00225 96 4XY -0.00070 0.00011 0.00115 0.00063 -0.00045 97 4XZ 0.00096 -0.00043 -0.00066 -0.00144 0.00020 98 4YZ -0.00013 -0.00033 0.00092 -0.00087 0.00011 99 11 C 1S 0.00401 0.00083 -0.00483 -0.00476 0.00426 100 2S -0.00755 -0.00185 0.00963 0.00889 -0.00889 101 2PX 0.00461 -0.00438 0.00318 -0.00467 0.00504 102 2PY -0.00151 0.00438 -0.00206 0.00259 -0.00063 103 2PZ 0.00983 -0.00090 -0.00685 -0.01721 0.01337 104 3S -0.02829 0.00055 0.01533 0.01657 -0.02591 105 3PX 0.00430 -0.01129 0.01287 -0.00328 0.00337 106 3PY -0.00547 0.00286 0.00571 -0.00199 -0.00407 107 3PZ 0.00543 -0.00824 0.00173 -0.01489 0.00691 108 4XX 0.00036 -0.00012 -0.00001 -0.00070 0.00060 109 4YY 0.00094 -0.00039 -0.00072 0.00013 0.00057 110 4ZZ 0.00021 0.00079 -0.00165 -0.00022 0.00019 111 4XY -0.00072 -0.00027 0.00121 0.00094 -0.00049 112 4XZ -0.00023 -0.00035 0.00095 0.00105 -0.00035 113 4YZ 0.00090 0.00018 -0.00084 -0.00137 0.00090 114 12 C 1S 0.00166 -0.00019 0.00011 0.00409 0.00060 115 2S -0.00952 0.00238 0.00383 0.00521 -0.00936 116 2PX -0.00376 0.00706 -0.01333 -0.00171 -0.00585 117 2PY 0.00691 -0.00855 0.00749 -0.00494 0.00677 118 2PZ 0.00464 -0.00365 0.00381 0.01809 -0.00020 119 3S 0.01462 -0.02234 -0.00648 -0.02716 0.01030 120 3PX -0.00894 0.01268 -0.00429 -0.00157 -0.00964 121 3PY -0.01866 0.00426 0.01307 0.01463 -0.01428 122 3PZ 0.00556 -0.00730 0.01187 0.01565 0.00138 123 4XX 0.00284 0.00031 -0.00284 -0.00204 0.00300 124 4YY -0.00026 -0.00054 0.00099 0.00017 -0.00024 125 4ZZ -0.00265 0.00067 0.00150 0.00190 -0.00241 126 4XY -0.00115 0.00047 0.00068 -0.00008 -0.00085 127 4XZ -0.00161 -0.00051 0.00201 0.00077 -0.00155 128 4YZ 0.00050 -0.00006 -0.00048 -0.00019 0.00045 129 13 C 1S 0.00257 -0.00134 -0.00130 -0.00155 0.00267 130 2S -0.00625 -0.00019 0.00361 -0.00179 -0.00525 131 2PX -0.04653 0.00320 0.03070 0.02324 -0.04322 132 2PY 0.00749 -0.00220 -0.00289 -0.00513 0.00918 133 2PZ 0.03391 -0.00071 -0.02131 -0.02645 0.03500 134 3S -0.03361 0.02512 0.01775 0.02762 -0.02827 135 3PX -0.04757 0.01526 0.02880 0.02815 -0.04359 136 3PY 0.01537 -0.00648 -0.00149 -0.00831 0.01311 137 3PZ 0.02842 0.01236 -0.02855 -0.01346 0.02806 138 4XX 0.00055 0.00006 -0.00080 -0.00044 0.00051 139 4YY -0.00054 -0.00028 0.00036 0.00028 -0.00044 140 4ZZ -0.00076 -0.00034 0.00076 0.00054 -0.00061 141 4XY -0.00013 0.00009 0.00041 -0.00179 0.00022 142 4XZ -0.00057 0.00037 -0.00006 0.00028 -0.00049 143 4YZ 0.00042 -0.00015 0.00012 0.00065 0.00019 144 14 C 1S 0.00395 0.00091 -0.00008 -0.00039 0.00273 145 2S -0.01583 0.00376 0.00013 0.01149 -0.01327 146 2PX -0.00884 0.00009 -0.00217 0.03959 -0.01518 147 2PY 0.00282 0.00134 0.00147 -0.00330 -0.00003 148 2PZ -0.00937 -0.00069 0.00863 -0.01486 -0.00297 149 3S -0.01495 -0.05042 0.05314 0.00574 -0.01426 150 3PX -0.00657 -0.02110 0.01868 0.02429 -0.01213 151 3PY 0.02170 0.00455 -0.01418 -0.01790 0.01652 152 3PZ -0.00860 -0.01446 0.02398 -0.02019 -0.00233 153 4XX 0.00330 0.00011 -0.00194 -0.00092 0.00284 154 4YY -0.00213 0.00037 0.00122 0.00033 -0.00171 155 4ZZ -0.00293 0.00045 0.00256 0.00020 -0.00220 156 4XY -0.00182 0.00005 0.00135 0.00029 -0.00161 157 4XZ -0.00038 -0.00050 -0.00024 0.00009 -0.00014 158 4YZ 0.00284 0.00038 -0.00247 -0.00175 0.00270 159 15 C 1S -0.01104 -0.00203 0.01041 -0.00275 -0.00669 160 2S 0.01863 0.00107 -0.01273 -0.01071 0.01585 161 2PX 0.06906 0.00561 -0.05966 -0.03225 0.06103 162 2PY 0.01407 -0.00398 -0.01696 -0.00197 0.01356 163 2PZ -0.02059 -0.00347 0.03117 -0.01439 -0.01718 164 3S 0.07162 0.04818 -0.11597 -0.00545 0.05880 165 3PX 0.03905 -0.01895 -0.02497 0.00402 0.03397 166 3PY 0.03746 0.00254 -0.06408 0.01124 0.03126 167 3PZ -0.03983 -0.02103 0.05185 0.01491 -0.03320 168 4XX -0.00525 -0.00034 0.00323 -0.00117 -0.00289 169 4YY 0.00062 0.00012 0.00033 0.00001 0.00012 170 4ZZ 0.00150 -0.00008 0.00018 0.00002 0.00064 171 4XY 0.00124 -0.00006 -0.00018 -0.00066 0.00115 172 4XZ 0.00002 0.00037 -0.00185 0.00128 -0.00045 173 4YZ -0.00016 -0.00016 0.00029 -0.00089 -0.00004 174 16 H 1S 0.00253 0.00125 -0.00617 -0.01145 -0.00100 175 2S -0.03468 -0.03476 0.06721 0.01372 -0.03137 176 17 H 1S 0.00189 0.00337 -0.00645 -0.00690 0.00274 177 2S 0.01401 0.00441 -0.01752 -0.01340 0.01329 178 18 H 1S 0.00064 -0.00486 0.00629 -0.00315 0.00035 179 2S 0.01053 -0.00384 0.00259 -0.00377 0.00830 180 19 H 1S 0.00084 0.00005 -0.00272 0.00296 -0.00003 181 2S -0.00145 0.00520 -0.00704 0.00654 -0.00193 182 20 H 1S 0.00440 -0.00049 -0.00586 -0.00454 0.00541 183 2S 0.01270 -0.00301 -0.00491 -0.01267 0.01234 184 21 H 1S 0.00625 0.00396 -0.00270 -0.00225 0.00365 185 2S -0.00214 -0.01354 0.00209 0.01631 -0.00331 186 22 H 1S 0.00091 -0.00319 0.00364 -0.00010 0.00234 187 2S 0.00873 0.00632 -0.00949 0.00770 0.00925 188 23 H 1S -0.00268 0.00076 -0.00018 0.01620 -0.00112 189 2S -0.00880 -0.00154 0.01091 0.01625 -0.00290 61 62 63 64 65 61 3PY 0.27225 62 3PZ -0.02459 0.31740 63 4XX -0.00237 0.00250 0.00091 64 4YY 0.02516 -0.00239 -0.00023 0.00284 65 4ZZ -0.00333 -0.00600 0.00005 -0.00017 0.00080 66 4XY -0.00531 -0.00482 -0.00031 -0.00023 0.00027 67 4XZ 0.00119 -0.00353 0.00009 -0.00003 0.00010 68 4YZ -0.00266 0.01831 0.00020 -0.00016 -0.00026 69 9 O 1S 0.00395 -0.00896 0.00036 0.00037 -0.00009 70 2S -0.01066 0.01651 -0.00048 -0.00110 0.00045 71 2PX 0.00300 -0.00438 -0.00151 0.00121 -0.00069 72 2PY 0.10499 -0.00158 0.00263 -0.00225 0.00154 73 2PZ 0.01091 0.00302 -0.00252 0.00013 -0.00397 74 3S -0.02659 0.05446 -0.00156 -0.00514 0.00064 75 3PX 0.00208 -0.00317 -0.00042 0.00044 -0.00013 76 3PY 0.07983 -0.00644 0.00146 -0.00014 0.00079 77 3PZ 0.00646 0.00585 -0.00165 -0.00056 -0.00280 78 4XX -0.00146 -0.00165 0.00043 -0.00025 -0.00001 79 4YY 0.00014 -0.00055 -0.00025 0.00084 -0.00024 80 4ZZ -0.00079 -0.00280 -0.00001 -0.00024 0.00024 81 4XY -0.00212 0.00018 -0.00007 -0.00014 0.00000 82 4XZ -0.00196 -0.00058 0.00003 -0.00015 0.00009 83 4YZ -0.00160 0.00034 0.00000 -0.00011 0.00007 84 10 C 1S -0.00025 0.00261 0.00037 0.00027 -0.00009 85 2S -0.00306 -0.00814 -0.00078 -0.00068 0.00068 86 2PX -0.00111 -0.01855 -0.00055 -0.00066 0.00160 87 2PY -0.00428 0.00753 0.00045 0.00006 -0.00026 88 2PZ 0.00708 -0.00701 0.00006 -0.00031 -0.00159 89 3S 0.01720 -0.01682 -0.00053 0.00119 0.00009 90 3PX 0.00957 -0.02409 -0.00054 0.00055 0.00062 91 3PY -0.00577 0.02354 0.00070 -0.00030 -0.00056 92 3PZ 0.01113 -0.04385 -0.00059 0.00060 -0.00012 93 4XX 0.00034 0.00078 -0.00006 -0.00003 0.00005 94 4YY -0.00030 0.00071 -0.00009 0.00000 0.00005 95 4ZZ 0.00003 -0.00203 0.00016 0.00004 -0.00009 96 4XY 0.00015 0.00084 0.00002 0.00007 -0.00003 97 4XZ -0.00064 0.00025 -0.00021 -0.00002 0.00027 98 4YZ -0.00044 0.00092 0.00002 0.00004 0.00005 99 11 C 1S -0.00002 -0.00459 0.00047 0.00027 0.00023 100 2S -0.00098 0.00785 -0.00037 -0.00032 0.00011 101 2PX -0.00516 0.00272 0.00112 0.00009 0.00004 102 2PY 0.00466 -0.00307 -0.00001 -0.00005 -0.00034 103 2PZ -0.00306 -0.00531 0.00115 0.00088 0.00014 104 3S 0.00020 0.01563 -0.00108 0.00010 0.00049 105 3PX -0.00922 0.00802 0.00082 -0.00026 -0.00008 106 3PY 0.00204 0.00284 0.00012 -0.00001 -0.00027 107 3PZ -0.00754 0.00044 0.00069 0.00025 0.00035 108 4XX -0.00009 -0.00012 0.00007 0.00003 -0.00004 109 4YY -0.00034 -0.00043 -0.00005 -0.00004 0.00000 110 4ZZ 0.00060 -0.00118 -0.00002 0.00004 0.00005 111 4XY -0.00012 0.00089 0.00006 0.00001 -0.00004 112 4XZ -0.00013 0.00071 -0.00001 -0.00006 -0.00005 113 4YZ -0.00013 -0.00052 0.00004 0.00005 0.00007 114 12 C 1S 0.00061 -0.00071 0.00017 -0.00034 -0.00056 115 2S 0.00226 0.00479 -0.00071 -0.00003 0.00036 116 2PX 0.00263 -0.00757 -0.00062 0.00058 0.00177 117 2PY -0.00786 0.00490 0.00027 -0.00013 -0.00065 118 2PZ 0.00128 -0.00082 -0.00036 -0.00124 -0.00164 119 3S -0.01752 -0.00429 -0.00038 -0.00027 0.00161 120 3PX 0.00805 0.00034 -0.00074 0.00064 0.00159 121 3PY 0.00376 0.01106 -0.00023 -0.00002 -0.00074 122 3PZ -0.00179 0.00553 -0.00011 -0.00131 -0.00141 123 4XX 0.00018 -0.00243 0.00029 0.00008 -0.00007 124 4YY -0.00053 0.00075 -0.00002 -0.00001 -0.00002 125 4ZZ 0.00060 0.00123 -0.00014 -0.00003 0.00003 126 4XY 0.00034 0.00066 -0.00003 0.00003 0.00001 127 4XZ -0.00030 0.00166 -0.00010 -0.00005 0.00002 128 4YZ -0.00009 -0.00040 0.00000 0.00001 0.00000 129 13 C 1S -0.00133 -0.00124 0.00020 0.00010 0.00020 130 2S 0.00033 0.00379 -0.00021 -0.00004 -0.00016 131 2PX 0.00294 0.02748 -0.00302 -0.00051 0.00121 132 2PY -0.00126 -0.00258 0.00080 0.00014 0.00023 133 2PZ -0.00078 -0.01864 0.00285 0.00092 -0.00083 134 3S 0.02023 0.01698 -0.00092 0.00042 -0.00047 135 3PX 0.01182 0.02611 -0.00276 -0.00014 0.00078 136 3PY -0.00430 -0.00303 0.00079 -0.00029 -0.00022 137 3PZ 0.00867 -0.02360 0.00208 0.00111 -0.00084 138 4XX -0.00005 -0.00058 0.00003 0.00003 0.00008 139 4YY -0.00023 0.00026 -0.00002 -0.00002 -0.00003 140 4ZZ -0.00007 0.00055 -0.00001 -0.00005 -0.00004 141 4XY -0.00013 0.00061 0.00006 0.00008 0.00008 142 4XZ 0.00034 0.00004 -0.00002 0.00000 0.00001 143 4YZ -0.00002 -0.00006 -0.00003 -0.00005 -0.00009 144 14 C 1S 0.00105 -0.00115 0.00002 -0.00031 -0.00038 145 2S 0.00295 0.00086 -0.00078 0.00001 0.00005 146 2PX 0.00386 -0.00654 -0.00221 -0.00127 -0.00087 147 2PY 0.00040 0.00071 -0.00013 -0.00017 -0.00064 148 2PZ -0.00129 0.00988 0.00087 0.00115 0.00156 149 3S -0.03373 0.03708 0.00005 -0.00286 -0.00033 150 3PX -0.01198 0.01072 -0.00167 -0.00202 -0.00071 151 3PY 0.00198 -0.01246 0.00037 0.00047 -0.00026 152 3PZ -0.01123 0.01923 0.00149 0.00018 0.00089 153 4XX 0.00005 -0.00217 0.00019 0.00001 -0.00011 154 4YY 0.00032 0.00126 -0.00007 0.00003 0.00000 155 4ZZ 0.00024 0.00235 -0.00004 0.00003 0.00006 156 4XY -0.00005 0.00130 -0.00010 -0.00003 0.00006 157 4XZ -0.00039 -0.00010 0.00000 -0.00002 0.00002 158 4YZ 0.00017 -0.00218 0.00019 0.00004 -0.00009 159 15 C 1S -0.00173 0.00934 0.00007 0.00010 0.00052 160 2S -0.00046 -0.01028 0.00018 0.00080 0.00042 161 2PX 0.00180 -0.05512 0.00386 0.00008 -0.00246 162 2PY -0.00424 -0.01749 0.00150 -0.00087 -0.00022 163 2PZ -0.00676 0.03468 -0.00156 0.00029 0.00223 164 3S 0.03059 -0.08590 -0.00036 0.00331 0.00055 165 3PX -0.01265 -0.02660 0.00227 -0.00139 -0.00196 166 3PY 0.00132 -0.04828 0.00021 -0.00021 0.00014 167 3PZ -0.01502 0.04590 -0.00146 -0.00122 0.00122 168 4XX -0.00019 0.00237 0.00034 -0.00003 -0.00006 169 4YY 0.00012 0.00031 -0.00012 0.00005 -0.00003 170 4ZZ -0.00003 -0.00019 -0.00005 -0.00008 -0.00002 171 4XY -0.00016 -0.00042 0.00011 -0.00002 -0.00007 172 4XZ 0.00014 -0.00087 -0.00028 -0.00002 0.00009 173 4YZ -0.00027 0.00061 -0.00001 0.00002 0.00007 174 16 H 1S -0.00103 -0.00278 -0.00091 -0.00092 0.00113 175 2S -0.02365 0.05006 -0.00058 -0.00287 0.00098 176 17 H 1S 0.00179 -0.00459 -0.00008 0.00042 0.00038 177 2S 0.00171 -0.01324 0.00032 0.00060 0.00057 178 18 H 1S -0.00492 0.00532 -0.00019 0.00000 -0.00004 179 2S -0.00408 0.00127 0.00010 -0.00010 -0.00034 180 19 H 1S 0.00046 -0.00220 -0.00008 -0.00016 0.00005 181 2S 0.00418 -0.00521 -0.00026 0.00006 0.00021 182 20 H 1S -0.00130 -0.00405 0.00036 -0.00004 -0.00013 183 2S -0.00351 -0.00432 0.00082 0.00000 -0.00012 184 21 H 1S 0.00324 -0.00043 -0.00074 0.00088 0.00000 185 2S -0.00780 0.00470 -0.00106 -0.00042 0.00012 186 22 H 1S -0.00278 0.00252 0.00074 0.00002 -0.00014 187 2S 0.00557 -0.00673 0.00060 0.00007 -0.00060 188 23 H 1S 0.00472 -0.00421 0.00050 -0.00006 -0.00160 189 2S 0.00330 0.00125 0.00164 -0.00002 -0.00229 66 67 68 69 70 66 4XY 0.00152 67 4XZ -0.00013 0.00046 68 4YZ 0.00008 -0.00022 0.00145 69 9 O 1S -0.00078 0.00018 -0.00067 2.07618 70 2S 0.00192 -0.00057 0.00152 -0.17849 0.50284 71 2PX 0.00059 -0.00082 0.00008 -0.01014 0.02394 72 2PY -0.00284 0.00315 -0.00192 -0.03984 0.07524 73 2PZ -0.00053 -0.00109 0.00007 -0.00670 0.00664 74 3S 0.00246 -0.00049 0.00245 -0.25096 0.60230 75 3PX 0.00026 -0.00026 0.00048 -0.00709 0.01618 76 3PY -0.00212 0.00196 -0.00160 -0.02453 0.04682 77 3PZ -0.00018 -0.00058 -0.00034 -0.00549 0.00605 78 4XX 0.00007 0.00003 0.00000 -0.01518 -0.00285 79 4YY 0.00014 -0.00015 0.00011 -0.01260 -0.00845 80 4ZZ 0.00000 0.00009 -0.00007 -0.01338 -0.00666 81 4XY -0.00029 -0.00002 -0.00012 0.00151 -0.00341 82 4XZ 0.00002 0.00004 -0.00001 -0.00388 0.00826 83 4YZ -0.00012 0.00001 -0.00027 0.00128 -0.00264 84 10 C 1S -0.00016 0.00040 0.00036 0.00050 -0.00051 85 2S 0.00073 -0.00067 -0.00080 -0.00095 0.00129 86 2PX 0.00057 -0.00213 -0.00163 0.00022 0.00071 87 2PY -0.00050 0.00042 0.00053 -0.00021 0.00128 88 2PZ -0.00086 0.00058 -0.00018 0.00099 0.00010 89 3S 0.00054 -0.00107 -0.00148 -0.00331 0.01032 90 3PX 0.00021 -0.00100 -0.00170 0.00045 -0.00003 91 3PY -0.00084 -0.00006 0.00150 -0.00080 0.00290 92 3PZ 0.00072 0.00054 -0.00231 0.00172 -0.00395 93 4XX -0.00009 -0.00002 0.00001 0.00008 -0.00027 94 4YY 0.00000 0.00004 -0.00002 -0.00002 -0.00008 95 4ZZ 0.00010 0.00001 -0.00001 -0.00004 0.00005 96 4XY -0.00003 0.00008 0.00005 0.00024 -0.00059 97 4XZ 0.00007 -0.00006 -0.00010 -0.00011 0.00019 98 4YZ 0.00002 -0.00002 0.00003 -0.00017 0.00017 99 11 C 1S 0.00013 -0.00004 -0.00013 -0.00097 0.00296 100 2S -0.00025 0.00003 0.00003 0.00159 -0.00408 101 2PX 0.00019 -0.00029 -0.00007 0.00536 -0.01249 102 2PY 0.00006 -0.00008 -0.00021 0.00166 -0.00437 103 2PZ 0.00049 -0.00005 0.00006 -0.00225 0.00251 104 3S -0.00072 0.00040 0.00008 0.01102 -0.02541 105 3PX 0.00023 -0.00022 0.00051 0.00319 -0.00690 106 3PY -0.00018 -0.00028 0.00011 0.00238 -0.00382 107 3PZ 0.00030 -0.00015 0.00033 0.00040 0.00084 108 4XX 0.00001 -0.00001 0.00000 0.00000 0.00006 109 4YY 0.00002 -0.00001 -0.00006 -0.00008 0.00025 110 4ZZ 0.00002 0.00002 -0.00001 0.00015 -0.00026 111 4XY -0.00001 0.00005 0.00006 0.00015 -0.00040 112 4XZ -0.00001 -0.00001 -0.00003 0.00029 -0.00071 113 4YZ 0.00005 -0.00001 -0.00001 -0.00002 -0.00012 114 12 C 1S -0.00010 -0.00003 0.00000 -0.00055 0.00207 115 2S -0.00027 0.00018 0.00000 0.00280 -0.00568 116 2PX 0.00016 0.00038 0.00059 0.00613 -0.01312 117 2PY -0.00011 -0.00018 -0.00025 -0.00008 -0.00037 118 2PZ -0.00030 -0.00024 -0.00059 0.00044 0.00092 119 3S 0.00093 -0.00036 0.00033 -0.00091 0.01006 120 3PX -0.00002 0.00054 0.00031 -0.00232 0.00346 121 3PY -0.00074 0.00019 0.00000 0.00431 -0.01247 122 3PZ -0.00017 -0.00018 -0.00037 -0.00490 0.00928 123 4XX 0.00011 -0.00003 0.00002 -0.00004 0.00041 124 4YY -0.00004 0.00001 -0.00001 0.00023 -0.00057 125 4ZZ -0.00007 0.00002 0.00003 0.00028 -0.00073 126 4XY -0.00002 0.00001 0.00000 -0.00006 0.00024 127 4XZ -0.00008 0.00002 -0.00002 -0.00016 0.00033 128 4YZ 0.00002 -0.00001 -0.00002 -0.00004 0.00003 129 13 C 1S 0.00008 0.00000 0.00005 0.00052 -0.00189 130 2S -0.00015 0.00000 -0.00012 -0.00202 0.00462 131 2PX -0.00130 0.00049 -0.00006 -0.00348 0.00390 132 2PY 0.00021 -0.00007 0.00018 -0.00093 0.00300 133 2PZ 0.00124 -0.00042 0.00001 0.00061 0.00149 134 3S -0.00143 0.00074 -0.00016 0.00048 -0.00839 135 3PX -0.00173 0.00072 -0.00016 -0.00122 -0.00287 136 3PY 0.00056 -0.00021 0.00000 -0.00509 0.01131 137 3PZ 0.00089 -0.00009 -0.00038 0.00199 -0.00354 138 4XX 0.00004 0.00001 0.00004 0.00022 -0.00047 139 4YY -0.00004 0.00000 -0.00003 -0.00008 0.00020 140 4ZZ -0.00003 0.00000 0.00000 -0.00013 0.00050 141 4XY 0.00002 0.00000 0.00006 0.00004 -0.00010 142 4XZ -0.00002 0.00001 -0.00001 -0.00008 0.00009 143 4YZ 0.00002 -0.00002 -0.00006 -0.00026 0.00043 144 14 C 1S 0.00007 0.00014 -0.00002 0.00007 0.00022 145 2S -0.00077 0.00012 -0.00031 0.00040 -0.00139 146 2PX -0.00047 0.00004 -0.00143 -0.00321 0.00582 147 2PY 0.00026 0.00000 -0.00017 -0.00044 0.00008 148 2PZ -0.00047 0.00025 0.00102 0.00289 -0.00443 149 3S 0.00000 -0.00114 0.00179 -0.00680 0.01604 150 3PX 0.00000 -0.00050 -0.00033 -0.00439 0.00922 151 3PY 0.00088 -0.00015 -0.00047 -0.00254 0.00652 152 3PZ -0.00005 -0.00025 0.00178 0.00089 0.00040 153 4XX 0.00012 -0.00005 0.00000 -0.00001 0.00014 154 4YY -0.00008 0.00001 -0.00001 -0.00004 0.00002 155 4ZZ -0.00010 0.00004 0.00008 -0.00001 -0.00013 156 4XY -0.00006 0.00002 0.00002 -0.00015 0.00016 157 4XZ -0.00001 -0.00003 0.00000 -0.00005 0.00009 158 4YZ 0.00010 -0.00003 -0.00002 0.00001 0.00012 159 15 C 1S -0.00037 0.00015 0.00041 -0.00022 -0.00032 160 2S 0.00099 -0.00072 -0.00062 -0.00117 0.00238 161 2PX 0.00284 -0.00115 -0.00100 -0.00064 0.00360 162 2PY 0.00046 -0.00006 0.00028 -0.00076 0.00223 163 2PZ -0.00026 0.00012 0.00083 -0.00029 -0.00319 164 3S 0.00225 0.00047 -0.00430 0.00648 -0.01565 165 3PX 0.00192 -0.00089 -0.00018 -0.00010 0.00150 166 3PY 0.00108 0.00050 -0.00195 0.00382 -0.00856 167 3PZ -0.00122 0.00012 0.00137 -0.00054 -0.00262 168 4XX -0.00021 0.00002 0.00025 0.00016 -0.00015 169 4YY 0.00001 -0.00004 -0.00005 -0.00010 0.00016 170 4ZZ 0.00009 0.00000 0.00001 -0.00031 0.00063 171 4XY 0.00002 -0.00003 0.00002 0.00006 -0.00016 172 4XZ -0.00003 -0.00008 -0.00018 -0.00004 -0.00011 173 4YZ 0.00003 -0.00001 0.00002 -0.00004 0.00001 174 16 H 1S -0.00002 -0.00136 -0.00066 -0.00020 0.00087 175 2S -0.00099 -0.00108 0.00229 -0.00152 0.00354 176 17 H 1S 0.00020 0.00003 0.00003 -0.00208 0.00337 177 2S 0.00065 -0.00008 0.00001 -0.00291 0.00507 178 18 H 1S -0.00017 -0.00001 -0.00009 0.00111 -0.00244 179 2S 0.00001 -0.00008 -0.00032 -0.00395 0.00849 180 19 H 1S -0.00012 0.00005 0.00001 0.00024 0.00002 181 2S -0.00024 0.00016 -0.00006 0.00191 -0.00376 182 20 H 1S 0.00021 -0.00015 0.00002 -0.00015 0.00015 183 2S 0.00069 -0.00027 0.00027 -0.00105 0.00263 184 21 H 1S 0.00031 -0.00026 -0.00070 0.00035 -0.00099 185 2S -0.00007 0.00013 -0.00051 0.00089 -0.00248 186 22 H 1S 0.00008 -0.00007 -0.00004 0.00265 -0.00692 187 2S 0.00024 0.00017 -0.00068 -0.00420 0.00485 188 23 H 1S -0.00023 0.00073 0.00028 0.00064 -0.00077 189 2S -0.00052 0.00056 0.00112 0.00132 -0.00118 71 72 73 74 75 71 2PX 0.64514 72 2PY 0.03055 0.65531 73 2PZ -0.14433 0.03035 0.72027 74 3S 0.03560 0.21779 0.06732 0.78072 75 3PX 0.40756 0.04071 -0.16144 0.01999 0.26925 76 3PY 0.04003 0.42101 0.02519 0.13593 0.03784 77 3PZ -0.14831 0.03569 0.47214 0.04984 -0.13924 78 4XX -0.01112 0.00440 0.00270 -0.00429 -0.00626 79 4YY 0.00200 -0.03990 -0.00149 -0.01842 -0.00011 80 4ZZ 0.00488 0.00508 -0.00924 -0.00832 0.00390 81 4XY -0.02748 -0.00692 0.00421 -0.00449 -0.01702 82 4XZ -0.00350 -0.00140 -0.00622 0.00783 -0.00162 83 4YZ 0.00363 -0.00364 -0.02890 -0.00456 0.00470 84 10 C 1S 0.00401 -0.00083 -0.00484 -0.00476 0.00426 85 2S -0.00756 0.00185 0.00964 0.00890 -0.00889 86 2PX 0.00461 0.00438 0.00318 -0.00468 0.00504 87 2PY 0.00149 0.00436 0.00208 -0.00258 0.00061 88 2PZ 0.00984 0.00090 -0.00686 -0.01722 0.01338 89 3S -0.02830 -0.00053 0.01535 0.01657 -0.02592 90 3PX 0.00431 0.01130 0.01285 -0.00330 0.00338 91 3PY 0.00546 0.00285 -0.00571 0.00199 0.00406 92 3PZ 0.00543 0.00823 0.00172 -0.01488 0.00691 93 4XX 0.00036 0.00012 -0.00001 -0.00070 0.00060 94 4YY 0.00094 0.00039 -0.00072 0.00013 0.00057 95 4ZZ 0.00021 -0.00079 -0.00165 -0.00021 0.00019 96 4XY 0.00072 -0.00027 -0.00121 -0.00094 0.00049 97 4XZ -0.00023 0.00035 0.00095 0.00105 -0.00035 98 4YZ -0.00090 0.00018 0.00085 0.00136 -0.00090 99 11 C 1S -0.00522 0.00080 0.00475 0.00117 -0.00237 100 2S 0.01658 0.00169 -0.01431 -0.00632 0.00986 101 2PX 0.02010 -0.00513 -0.02823 -0.02768 0.01327 102 2PY 0.00700 -0.00553 -0.01085 -0.00662 0.00555 103 2PZ -0.00936 -0.00174 -0.00317 0.02082 -0.00814 104 3S 0.01736 -0.02972 -0.02445 -0.03650 0.01096 105 3PX 0.01447 -0.01733 -0.03554 -0.01578 0.01124 106 3PY 0.01949 -0.00822 -0.03439 -0.00654 0.01423 107 3PZ 0.03062 -0.01330 -0.05851 0.00427 0.02324 108 4XX -0.00174 -0.00042 0.00088 0.00011 -0.00141 109 4YY -0.00011 0.00044 0.00066 0.00069 -0.00042 110 4ZZ 0.00240 0.00002 -0.00208 -0.00067 0.00225 111 4XY 0.00070 0.00011 -0.00115 -0.00063 0.00044 112 4XZ 0.00096 0.00043 -0.00066 -0.00143 0.00019 113 4YZ 0.00013 -0.00033 -0.00092 0.00087 -0.00011 114 12 C 1S -0.01104 0.00202 0.01042 -0.00275 -0.00669 115 2S 0.01863 -0.00107 -0.01274 -0.01073 0.01586 116 2PX 0.06906 -0.00561 -0.05967 -0.03227 0.06104 117 2PY -0.01406 -0.00400 0.01695 0.00198 -0.01356 118 2PZ -0.02062 0.00345 0.03118 -0.01437 -0.01721 119 3S 0.07160 -0.04815 -0.11598 -0.00545 0.05879 120 3PX 0.03904 0.01897 -0.02492 0.00400 0.03397 121 3PY -0.03742 0.00248 0.06402 -0.01128 -0.03123 122 3PZ -0.03986 0.02103 0.05193 0.01490 -0.03324 123 4XX -0.00525 0.00034 0.00324 -0.00117 -0.00290 124 4YY 0.00063 -0.00012 0.00033 0.00000 0.00012 125 4ZZ 0.00150 0.00008 0.00017 0.00002 0.00064 126 4XY -0.00124 -0.00006 0.00018 0.00066 -0.00115 127 4XZ 0.00002 -0.00037 -0.00185 0.00128 -0.00045 128 4YZ 0.00015 -0.00016 -0.00029 0.00089 0.00004 129 13 C 1S 0.00395 -0.00091 -0.00008 -0.00039 0.00273 130 2S -0.01584 -0.00375 0.00014 0.01150 -0.01327 131 2PX -0.00882 -0.00008 -0.00217 0.03955 -0.01516 132 2PY -0.00282 0.00134 -0.00147 0.00331 0.00003 133 2PZ -0.00940 0.00069 0.00865 -0.01483 -0.00299 134 3S -0.01494 0.05040 0.05318 0.00571 -0.01426 135 3PX -0.00655 0.02109 0.01867 0.02425 -0.01211 136 3PY -0.02169 0.00454 0.01418 0.01793 -0.01652 137 3PZ -0.00865 0.01445 0.02402 -0.02015 -0.00237 138 4XX 0.00330 -0.00011 -0.00194 -0.00092 0.00284 139 4YY -0.00213 -0.00038 0.00121 0.00033 -0.00170 140 4ZZ -0.00294 -0.00045 0.00256 0.00020 -0.00220 141 4XY 0.00182 0.00005 -0.00135 -0.00030 0.00161 142 4XZ -0.00038 0.00050 -0.00024 0.00009 -0.00014 143 4YZ -0.00284 0.00038 0.00247 0.00175 -0.00270 144 14 C 1S 0.00257 0.00134 -0.00130 -0.00155 0.00267 145 2S -0.00625 0.00019 0.00360 -0.00180 -0.00525 146 2PX -0.04654 -0.00321 0.03071 0.02325 -0.04324 147 2PY -0.00751 -0.00220 0.00291 0.00516 -0.00921 148 2PZ 0.03392 0.00071 -0.02132 -0.02647 0.03502 149 3S -0.03360 -0.02510 0.01777 0.02763 -0.02827 150 3PX -0.04758 -0.01525 0.02881 0.02817 -0.04360 151 3PY -0.01538 -0.00645 0.00151 0.00833 -0.01313 152 3PZ 0.02843 -0.01236 -0.02857 -0.01346 0.02807 153 4XX 0.00055 -0.00006 -0.00080 -0.00043 0.00051 154 4YY -0.00054 0.00028 0.00036 0.00028 -0.00043 155 4ZZ -0.00076 0.00033 0.00076 0.00054 -0.00061 156 4XY 0.00014 0.00009 -0.00041 0.00179 -0.00022 157 4XZ -0.00057 -0.00037 -0.00006 0.00028 -0.00049 158 4YZ -0.00042 -0.00015 -0.00012 -0.00064 -0.00019 159 15 C 1S 0.00166 0.00019 0.00011 0.00409 0.00060 160 2S -0.00953 -0.00238 0.00384 0.00522 -0.00937 161 2PX -0.00379 -0.00707 -0.01335 -0.00165 -0.00588 162 2PY -0.00693 -0.00855 -0.00750 0.00496 -0.00678 163 2PZ 0.00465 0.00365 0.00382 0.01808 -0.00020 164 3S 0.01459 0.02230 -0.00649 -0.02715 0.01028 165 3PX -0.00897 -0.01270 -0.00431 -0.00155 -0.00966 166 3PY 0.01865 0.00426 -0.01309 -0.01463 0.01428 167 3PZ 0.00559 0.00731 0.01187 0.01561 0.00141 168 4XX 0.00284 -0.00031 -0.00284 -0.00204 0.00300 169 4YY -0.00026 0.00054 0.00099 0.00017 -0.00024 170 4ZZ -0.00265 -0.00067 0.00150 0.00190 -0.00241 171 4XY 0.00115 0.00047 -0.00068 0.00008 0.00085 172 4XZ -0.00161 0.00051 0.00201 0.00077 -0.00155 173 4YZ -0.00049 -0.00006 0.00048 0.00019 -0.00045 174 16 H 1S 0.00092 0.00319 0.00364 -0.00010 0.00234 175 2S 0.00874 -0.00633 -0.00949 0.00770 0.00926 176 17 H 1S -0.00267 -0.00076 -0.00019 0.01618 -0.00110 177 2S -0.00876 0.00153 0.01087 0.01623 -0.00287 178 18 H 1S 0.00626 -0.00396 -0.00271 -0.00227 0.00366 179 2S -0.00214 0.01356 0.00211 0.01632 -0.00331 180 19 H 1S 0.00440 0.00049 -0.00586 -0.00453 0.00540 181 2S 0.01270 0.00301 -0.00493 -0.01267 0.01234 182 20 H 1S 0.00083 -0.00005 -0.00272 0.00297 -0.00003 183 2S -0.00145 -0.00519 -0.00704 0.00656 -0.00194 184 21 H 1S 0.00065 0.00486 0.00630 -0.00317 0.00035 185 2S 0.01055 0.00385 0.00258 -0.00380 0.00832 186 22 H 1S 0.00252 -0.00125 -0.00617 -0.01143 -0.00101 187 2S -0.03469 0.03469 0.06720 0.01371 -0.03138 188 23 H 1S 0.00188 -0.00337 -0.00646 -0.00689 0.00273 189 2S 0.01401 -0.00440 -0.01754 -0.01338 0.01329 76 77 78 79 80 76 3PY 0.27223 77 3PZ 0.02461 0.31744 78 4XX 0.00237 0.00251 0.00091 79 4YY -0.02516 -0.00240 -0.00023 0.00284 80 4ZZ 0.00333 -0.00601 0.00005 -0.00017 0.00080 81 4XY -0.00531 0.00482 0.00031 0.00023 -0.00027 82 4XZ -0.00119 -0.00353 0.00009 -0.00003 0.00010 83 4YZ -0.00266 -0.01831 -0.00020 0.00016 0.00026 84 10 C 1S 0.00002 -0.00459 0.00047 0.00027 0.00023 85 2S 0.00097 0.00786 -0.00037 -0.00032 0.00011 86 2PX 0.00516 0.00272 0.00112 0.00009 0.00004 87 2PY 0.00465 0.00308 0.00001 0.00005 0.00034 88 2PZ 0.00306 -0.00532 0.00115 0.00088 0.00014 89 3S -0.00019 0.01564 -0.00108 0.00010 0.00049 90 3PX 0.00922 0.00801 0.00082 -0.00026 -0.00008 91 3PY 0.00203 -0.00284 -0.00012 0.00001 0.00027 92 3PZ 0.00753 0.00043 0.00069 0.00025 0.00035 93 4XX 0.00009 -0.00012 0.00007 0.00003 -0.00004 94 4YY 0.00034 -0.00043 -0.00005 -0.00004 0.00000 95 4ZZ -0.00060 -0.00118 -0.00003 0.00004 0.00005 96 4XY -0.00011 -0.00088 -0.00006 -0.00001 0.00004 97 4XZ 0.00013 0.00071 -0.00001 -0.00006 -0.00005 98 4YZ -0.00013 0.00052 -0.00004 -0.00005 -0.00007 99 11 C 1S 0.00024 0.00260 0.00037 0.00027 -0.00009 100 2S 0.00307 -0.00812 -0.00078 -0.00068 0.00068 101 2PX 0.00113 -0.01851 -0.00055 -0.00066 0.00160 102 2PY -0.00426 -0.00752 -0.00045 -0.00006 0.00026 103 2PZ -0.00708 -0.00700 0.00006 -0.00031 -0.00159 104 3S -0.01717 -0.01679 -0.00053 0.00119 0.00009 105 3PX -0.00954 -0.02406 -0.00054 0.00054 0.00062 106 3PY -0.00575 -0.02348 -0.00070 0.00030 0.00056 107 3PZ -0.01111 -0.04385 -0.00059 0.00060 -0.00012 108 4XX -0.00034 0.00078 -0.00006 -0.00003 0.00005 109 4YY 0.00030 0.00072 -0.00009 0.00000 0.00005 110 4ZZ -0.00003 -0.00203 0.00016 0.00004 -0.00009 111 4XY 0.00015 -0.00083 -0.00002 -0.00007 0.00003 112 4XZ 0.00064 0.00025 -0.00021 -0.00002 0.00027 113 4YZ -0.00044 -0.00092 -0.00002 -0.00004 -0.00005 114 12 C 1S 0.00172 0.00934 0.00007 0.00010 0.00052 115 2S 0.00046 -0.01029 0.00018 0.00080 0.00042 116 2PX -0.00179 -0.05514 0.00386 0.00008 -0.00246 117 2PY -0.00426 0.01747 -0.00150 0.00087 0.00022 118 2PZ 0.00674 0.03469 -0.00156 0.00029 0.00223 119 3S -0.03057 -0.08591 -0.00036 0.00331 0.00055 120 3PX 0.01266 -0.02657 0.00227 -0.00139 -0.00196 121 3PY 0.00127 0.04823 -0.00021 0.00022 -0.00014 122 3PZ 0.01502 0.04596 -0.00146 -0.00122 0.00122 123 4XX 0.00019 0.00238 0.00034 -0.00003 -0.00006 124 4YY -0.00012 0.00031 -0.00012 0.00005 -0.00003 125 4ZZ 0.00003 -0.00019 -0.00005 -0.00008 -0.00002 126 4XY -0.00016 0.00042 -0.00011 0.00002 0.00007 127 4XZ -0.00013 -0.00087 -0.00028 -0.00002 0.00009 128 4YZ -0.00027 -0.00060 0.00001 -0.00002 -0.00007 129 13 C 1S -0.00105 -0.00115 0.00002 -0.00031 -0.00038 130 2S -0.00295 0.00086 -0.00078 0.00001 0.00005 131 2PX -0.00385 -0.00654 -0.00221 -0.00127 -0.00087 132 2PY 0.00040 -0.00071 0.00013 0.00017 0.00064 133 2PZ 0.00128 0.00990 0.00087 0.00115 0.00156 134 3S 0.03373 0.03710 0.00005 -0.00285 -0.00033 135 3PX 0.01198 0.01071 -0.00167 -0.00202 -0.00071 136 3PY 0.00198 0.01246 -0.00038 -0.00047 0.00026 137 3PZ 0.01123 0.01926 0.00148 0.00018 0.00089 138 4XX -0.00005 -0.00217 0.00019 0.00001 -0.00011 139 4YY -0.00032 0.00125 -0.00007 0.00003 0.00000 140 4ZZ -0.00024 0.00236 -0.00004 0.00003 0.00006 141 4XY -0.00005 -0.00130 0.00010 0.00003 -0.00006 142 4XZ 0.00039 -0.00010 0.00000 -0.00002 0.00002 143 4YZ 0.00017 0.00218 -0.00019 -0.00004 0.00009 144 14 C 1S 0.00133 -0.00124 0.00020 0.00010 0.00020 145 2S -0.00033 0.00378 -0.00021 -0.00004 -0.00016 146 2PX -0.00294 0.02749 -0.00302 -0.00051 0.00121 147 2PY -0.00126 0.00259 -0.00081 -0.00014 -0.00023 148 2PZ 0.00079 -0.01865 0.00285 0.00092 -0.00083 149 3S -0.02021 0.01699 -0.00092 0.00042 -0.00047 150 3PX -0.01181 0.02612 -0.00276 -0.00014 0.00078 151 3PY -0.00429 0.00305 -0.00079 0.00029 0.00022 152 3PZ -0.00866 -0.02361 0.00208 0.00111 -0.00084 153 4XX 0.00005 -0.00058 0.00003 0.00003 0.00007 154 4YY 0.00023 0.00026 -0.00002 -0.00002 -0.00003 155 4ZZ 0.00007 0.00055 -0.00001 -0.00005 -0.00004 156 4XY -0.00013 -0.00061 -0.00006 -0.00008 -0.00008 157 4XZ -0.00034 0.00004 -0.00002 0.00000 0.00001 158 4YZ -0.00002 0.00006 0.00003 0.00005 0.00009 159 15 C 1S -0.00061 -0.00071 0.00017 -0.00034 -0.00056 160 2S -0.00226 0.00479 -0.00071 -0.00003 0.00036 161 2PX -0.00265 -0.00758 -0.00063 0.00058 0.00177 162 2PY -0.00786 -0.00490 -0.00027 0.00013 0.00065 163 2PZ -0.00128 -0.00081 -0.00036 -0.00124 -0.00164 164 3S 0.01749 -0.00430 -0.00038 -0.00026 0.00160 165 3PX -0.00806 0.00033 -0.00075 0.00064 0.00159 166 3PY 0.00375 -0.01108 0.00023 0.00002 0.00074 167 3PZ 0.00180 0.00553 -0.00011 -0.00131 -0.00141 168 4XX -0.00018 -0.00243 0.00029 0.00008 -0.00007 169 4YY 0.00053 0.00075 -0.00002 -0.00001 -0.00002 170 4ZZ -0.00060 0.00124 -0.00014 -0.00003 0.00003 171 4XY 0.00034 -0.00066 0.00002 -0.00003 -0.00001 172 4XZ 0.00030 0.00166 -0.00010 -0.00005 0.00002 173 4YZ -0.00008 0.00040 0.00000 -0.00001 0.00000 174 16 H 1S 0.00277 0.00252 0.00074 0.00002 -0.00015 175 2S -0.00558 -0.00673 0.00060 0.00007 -0.00060 176 17 H 1S -0.00472 -0.00422 0.00050 -0.00006 -0.00160 177 2S -0.00330 0.00122 0.00164 -0.00002 -0.00229 178 18 H 1S -0.00325 -0.00043 -0.00074 0.00088 0.00000 179 2S 0.00781 0.00472 -0.00106 -0.00042 0.00012 180 19 H 1S 0.00130 -0.00405 0.00036 -0.00004 -0.00013 181 2S 0.00351 -0.00433 0.00082 0.00000 -0.00012 182 20 H 1S -0.00046 -0.00220 -0.00008 -0.00016 0.00005 183 2S -0.00418 -0.00521 -0.00026 0.00006 0.00021 184 21 H 1S 0.00492 0.00533 -0.00019 0.00000 -0.00004 185 2S 0.00409 0.00127 0.00010 -0.00010 -0.00034 186 22 H 1S 0.00103 -0.00278 -0.00091 -0.00092 0.00113 187 2S 0.02361 0.05005 -0.00058 -0.00286 0.00097 188 23 H 1S -0.00179 -0.00460 -0.00008 0.00042 0.00038 189 2S -0.00170 -0.01326 0.00032 0.00060 0.00057 81 82 83 84 85 81 4XY 0.00152 82 4XZ 0.00013 0.00046 83 4YZ 0.00008 0.00022 0.00145 84 10 C 1S -0.00013 -0.00004 0.00013 2.05103 85 2S 0.00025 0.00003 -0.00003 -0.05344 0.30657 86 2PX -0.00019 -0.00029 0.00007 -0.00098 0.00068 87 2PY 0.00006 0.00008 -0.00021 0.00125 0.00049 88 2PZ -0.00050 -0.00005 -0.00006 -0.00245 0.00006 89 3S 0.00072 0.00040 -0.00008 -0.18685 0.28116 90 3PX -0.00023 -0.00022 -0.00051 -0.00302 0.00502 91 3PY -0.00018 0.00028 0.00011 -0.00048 -0.00276 92 3PZ -0.00030 -0.00015 -0.00033 -0.00204 0.01040 93 4XX -0.00001 -0.00001 0.00000 -0.01778 -0.00010 94 4YY -0.00002 -0.00001 0.00006 -0.01537 -0.00534 95 4ZZ -0.00002 0.00002 0.00001 -0.01624 -0.00354 96 4XY -0.00001 -0.00005 0.00006 0.00041 -0.00076 97 4XZ 0.00001 -0.00001 0.00003 0.00043 -0.00098 98 4YZ 0.00005 0.00001 -0.00001 0.00139 -0.00261 99 11 C 1S 0.00016 0.00039 -0.00036 0.01053 -0.02012 100 2S -0.00072 -0.00067 0.00080 -0.02012 0.03165 101 2PX -0.00057 -0.00212 0.00162 0.00122 -0.00306 102 2PY -0.00050 -0.00041 0.00053 0.06361 -0.13069 103 2PZ 0.00086 0.00058 0.00018 0.00375 -0.00758 104 3S -0.00054 -0.00107 0.00148 0.00711 0.00810 105 3PX -0.00021 -0.00100 0.00170 0.00085 -0.00217 106 3PY -0.00084 0.00006 0.00149 0.01350 -0.04062 107 3PZ -0.00072 0.00054 0.00231 0.00381 -0.01065 108 4XX 0.00009 -0.00002 -0.00001 0.00216 -0.00521 109 4YY 0.00000 0.00004 0.00002 -0.00696 0.01203 110 4ZZ -0.00010 0.00001 0.00001 0.00218 -0.00498 111 4XY -0.00003 -0.00008 0.00005 0.00000 -0.00001 112 4XZ -0.00007 -0.00006 0.00010 -0.00007 0.00011 113 4YZ 0.00003 0.00002 0.00003 0.00025 -0.00014 114 12 C 1S 0.00037 0.00015 -0.00041 -0.00198 0.00480 115 2S -0.00099 -0.00072 0.00062 0.00435 -0.00996 116 2PX -0.00284 -0.00115 0.00100 0.00326 -0.00551 117 2PY 0.00046 0.00007 0.00028 -0.00938 0.01912 118 2PZ 0.00027 0.00012 -0.00083 0.00509 -0.01657 119 3S -0.00225 0.00047 0.00430 0.00337 -0.00841 120 3PX -0.00192 -0.00090 0.00018 0.00365 -0.00561 121 3PY 0.00107 -0.00050 -0.00195 -0.00383 0.00857 122 3PZ 0.00122 0.00012 -0.00138 0.00211 -0.00725 123 4XX 0.00021 0.00002 -0.00025 0.00042 -0.00119 124 4YY -0.00001 -0.00004 0.00005 -0.00147 0.00324 125 4ZZ -0.00009 0.00000 -0.00001 0.00048 -0.00116 126 4XY 0.00002 0.00003 0.00002 0.00026 -0.00058 127 4XZ 0.00003 -0.00008 0.00018 0.00002 -0.00015 128 4YZ 0.00003 0.00001 0.00002 0.00115 -0.00206 129 13 C 1S -0.00007 0.00014 0.00002 -0.00257 0.00458 130 2S 0.00077 0.00012 0.00031 0.00476 -0.00827 131 2PX 0.00047 0.00004 0.00143 -0.00007 0.00433 132 2PY 0.00026 0.00000 -0.00017 -0.00368 0.00675 133 2PZ 0.00047 0.00025 -0.00102 0.00691 -0.01713 134 3S 0.00000 -0.00114 -0.00179 0.01064 -0.02111 135 3PX 0.00000 -0.00050 0.00033 -0.00080 0.00312 136 3PY 0.00088 0.00015 -0.00047 -0.00348 0.00635 137 3PZ 0.00005 -0.00025 -0.00178 0.00461 -0.01234 138 4XX -0.00012 -0.00005 0.00000 0.00005 -0.00012 139 4YY 0.00008 0.00001 0.00001 -0.00022 0.00041 140 4ZZ 0.00010 0.00004 -0.00008 -0.00037 0.00057 141 4XY -0.00006 -0.00002 0.00002 -0.00004 0.00034 142 4XZ 0.00001 -0.00003 0.00000 0.00011 -0.00023 143 4YZ 0.00010 0.00003 -0.00002 -0.00025 0.00077 144 14 C 1S -0.00008 0.00000 -0.00005 -0.00300 0.00630 145 2S 0.00015 0.00000 0.00012 0.00560 -0.01496 146 2PX 0.00130 0.00049 0.00006 0.00464 -0.01225 147 2PY 0.00021 0.00007 0.00018 -0.00164 0.00614 148 2PZ -0.00124 -0.00042 -0.00001 0.01211 -0.03004 149 3S 0.00143 0.00074 0.00016 0.00530 -0.00811 150 3PX 0.00173 0.00072 0.00016 0.00017 0.00286 151 3PY 0.00056 0.00021 0.00000 -0.00383 0.00836 152 3PZ -0.00089 -0.00009 0.00038 0.00916 -0.01796 153 4XX -0.00004 0.00001 -0.00004 -0.00043 0.00034 154 4YY 0.00004 0.00000 0.00003 0.00075 -0.00153 155 4ZZ 0.00003 0.00000 0.00000 -0.00151 0.00288 156 4XY 0.00002 0.00000 0.00006 -0.00087 0.00182 157 4XZ 0.00002 0.00001 0.00001 -0.00071 0.00155 158 4YZ 0.00002 0.00002 -0.00006 -0.00020 0.00058 159 15 C 1S 0.00010 -0.00003 0.00000 0.01270 -0.02437 160 2S 0.00027 0.00018 0.00000 -0.02331 0.04045 161 2PX -0.00016 0.00038 -0.00059 -0.02057 0.04261 162 2PY -0.00011 0.00018 -0.00025 -0.02972 0.05666 163 2PZ 0.00030 -0.00024 0.00059 -0.05310 0.10946 164 3S -0.00093 -0.00036 -0.00033 -0.00212 0.01760 165 3PX 0.00002 0.00055 -0.00031 -0.00405 0.01144 166 3PY -0.00074 -0.00019 0.00000 -0.00786 0.01851 167 3PZ 0.00017 -0.00018 0.00037 -0.00610 0.02446 168 4XX -0.00011 -0.00003 -0.00002 0.00174 -0.00418 169 4YY 0.00004 0.00001 0.00001 0.00160 -0.00341 170 4ZZ 0.00007 0.00002 -0.00003 -0.00515 0.00883 171 4XY -0.00002 -0.00001 0.00000 -0.00142 0.00264 172 4XZ 0.00008 0.00002 0.00002 -0.00202 0.00374 173 4YZ 0.00002 0.00001 -0.00002 -0.00342 0.00671 174 16 H 1S -0.00008 -0.00007 0.00004 -0.05220 0.10085 175 2S -0.00024 0.00017 0.00068 -0.00452 0.01853 176 17 H 1S 0.00023 0.00073 -0.00028 0.00824 -0.01972 177 2S 0.00051 0.00056 -0.00112 0.00990 -0.02047 178 18 H 1S -0.00031 -0.00026 0.00070 -0.00723 0.01486 179 2S 0.00007 0.00013 0.00051 -0.00942 0.01986 180 19 H 1S -0.00021 -0.00015 -0.00002 -0.00079 0.00112 181 2S -0.00069 -0.00027 -0.00027 -0.00011 -0.00107 182 20 H 1S 0.00012 0.00005 -0.00001 -0.00687 0.01513 183 2S 0.00024 0.00016 0.00006 -0.00863 0.02058 184 21 H 1S 0.00017 -0.00001 0.00009 0.01132 -0.02324 185 2S -0.00001 -0.00008 0.00032 0.01371 -0.02617 186 22 H 1S 0.00002 -0.00135 0.00066 0.00795 -0.02052 187 2S 0.00099 -0.00108 -0.00229 0.00877 -0.01911 188 23 H 1S -0.00020 0.00003 -0.00003 -0.05193 0.10013 189 2S -0.00065 -0.00008 -0.00001 -0.00709 0.02108 86 87 88 89 90 86 2PX 0.40829 87 2PY -0.00485 0.38422 88 2PZ -0.00260 -0.00453 0.38878 89 3S -0.00284 0.00540 -0.02250 0.29973 90 3PX 0.18888 -0.00463 -0.00018 0.00245 0.08953 91 3PY 0.00017 0.17200 -0.01101 0.00435 -0.00269 92 3PZ 0.00766 -0.00753 0.17907 -0.00261 0.00667 93 4XX 0.01104 -0.01051 0.01139 -0.00010 0.00512 94 4YY -0.00003 0.01545 -0.00081 -0.00536 -0.00015 95 4ZZ -0.01018 -0.00874 -0.00589 -0.00070 -0.00464 96 4XY -0.01499 -0.00013 0.00051 -0.00101 -0.00711 97 4XZ 0.01463 -0.00048 -0.01180 -0.00188 0.00667 98 4YZ 0.00010 0.00036 -0.01237 -0.00259 -0.00015 99 11 C 1S 0.00122 -0.06362 0.00369 0.00711 0.00085 100 2S -0.00305 0.13070 -0.00746 0.00810 -0.00217 101 2PX 0.00104 -0.00060 0.00512 -0.00095 -0.00599 102 2PY 0.00056 -0.31698 0.00112 -0.12751 -0.00085 103 2PZ 0.00512 -0.00144 0.00871 -0.00402 -0.00207 104 3S -0.00092 0.12752 -0.00390 -0.02985 -0.00080 105 3PX -0.00599 0.00085 -0.00207 -0.00081 -0.00681 106 3PY 0.00147 -0.14544 -0.01654 -0.03371 -0.00036 107 3PZ -0.00035 0.00116 -0.00581 -0.01159 -0.00325 108 4XX -0.00018 -0.00742 0.00046 -0.00463 -0.00049 109 4YY -0.00034 0.00833 0.00037 0.01315 -0.00012 110 4ZZ 0.00064 -0.00846 0.00090 -0.00633 0.00076 111 4XY -0.01184 0.00042 0.00029 -0.00030 -0.00567 112 4XZ -0.00061 -0.00064 0.00063 0.00109 -0.00057 113 4YZ 0.00042 0.00037 -0.01073 -0.00036 0.00013 114 12 C 1S -0.00162 0.01003 -0.00324 -0.00402 0.00051 115 2S 0.00339 -0.02612 0.01487 -0.01079 0.00436 116 2PX 0.00493 -0.00168 0.00472 -0.03954 0.00675 117 2PY -0.00364 0.03473 -0.00812 0.07529 -0.00924 118 2PZ 0.00251 -0.03192 0.02353 -0.00549 0.00085 119 3S 0.01167 -0.02824 -0.01060 -0.00890 0.00657 120 3PX -0.00378 -0.00879 0.01567 -0.03470 0.00149 121 3PY -0.00037 0.01333 0.02777 0.02661 -0.00233 122 3PZ -0.00253 -0.02464 0.02558 0.00691 -0.00252 123 4XX 0.00052 -0.00125 0.00267 -0.00152 0.00028 124 4YY -0.00055 0.00824 -0.00096 0.00537 -0.00065 125 4ZZ 0.00009 -0.00398 -0.00004 -0.00303 0.00022 126 4XY -0.00009 -0.00136 0.00052 -0.00020 -0.00026 127 4XZ -0.00098 -0.00095 -0.00083 -0.00005 -0.00073 128 4YZ 0.00043 -0.00746 0.00102 -0.00257 0.00023 129 13 C 1S -0.00190 0.00372 -0.00739 0.01322 -0.00114 130 2S 0.00428 -0.00822 0.01106 -0.02238 0.00178 131 2PX -0.00989 -0.02701 -0.01634 -0.01057 -0.00280 132 2PY -0.00741 -0.01147 -0.02287 0.02936 -0.00154 133 2PZ 0.01202 -0.00325 0.02530 -0.01863 0.00389 134 3S 0.01034 -0.01839 0.07924 -0.05518 0.00628 135 3PX -0.00922 -0.01841 0.00124 -0.00752 -0.00306 136 3PY -0.01593 -0.00769 -0.02537 0.02596 -0.00816 137 3PZ 0.00414 0.00353 0.04075 -0.01090 0.00188 138 4XX 0.00037 -0.00090 -0.00046 -0.00131 0.00050 139 4YY 0.00061 0.00187 0.00048 0.00204 -0.00006 140 4ZZ -0.00080 -0.00044 -0.00075 0.00174 -0.00034 141 4XY 0.00021 0.00037 -0.00148 -0.00005 0.00004 142 4XZ -0.00007 -0.00072 0.00007 -0.00077 0.00016 143 4YZ -0.00113 -0.00087 -0.00026 0.00318 -0.00059 144 14 C 1S -0.00822 -0.00155 -0.01169 0.00719 -0.00449 145 2S 0.02139 0.00385 0.03072 -0.01552 0.00888 146 2PX 0.00171 0.00261 0.04494 -0.00302 0.00097 147 2PY -0.01053 0.00398 -0.00704 -0.01218 -0.00721 148 2PZ 0.03104 0.00718 0.02369 -0.07677 0.01254 149 3S 0.02613 -0.00987 -0.00232 0.01488 0.00587 150 3PX -0.00635 -0.00895 0.00251 0.02179 -0.00425 151 3PY -0.02656 0.00611 -0.03110 0.01664 -0.01381 152 3PZ 0.02728 0.00247 -0.00544 -0.04068 0.01033 153 4XX -0.00013 -0.00023 -0.00106 0.00231 0.00008 154 4YY 0.00128 0.00121 0.00370 -0.00399 0.00061 155 4ZZ -0.00379 -0.00200 -0.00716 0.00338 -0.00175 156 4XY -0.00115 -0.00248 -0.00424 0.00242 -0.00046 157 4XZ -0.00124 -0.00119 -0.00610 0.00263 -0.00052 158 4YZ 0.00009 0.00028 -0.00038 0.00290 0.00004 159 15 C 1S 0.01613 0.02397 0.06444 0.00632 0.00244 160 2S -0.03264 -0.05046 -0.13793 0.02102 -0.01304 161 2PX 0.00570 -0.02073 -0.09461 0.08135 0.00479 162 2PY -0.02542 -0.03230 -0.12303 0.10639 -0.01308 163 2PZ -0.08329 -0.11266 -0.23640 0.09428 -0.03818 164 3S -0.03076 -0.03593 -0.10753 0.00012 -0.00751 165 3PX 0.00294 -0.00793 -0.03875 0.04023 0.00120 166 3PY -0.00053 -0.01321 -0.01915 0.03010 0.00237 167 3PZ -0.01894 -0.05281 -0.09341 0.00612 -0.01005 168 4XX 0.00692 0.00067 0.00572 -0.00362 0.00294 169 4YY 0.00077 0.00956 0.00337 -0.00668 0.00049 170 4ZZ -0.00552 -0.00783 0.00082 0.01157 -0.00250 171 4XY 0.00082 0.00040 -0.00417 0.00426 0.00051 172 4XZ 0.00934 -0.00271 -0.00373 0.00375 0.00452 173 4YZ -0.00319 0.00451 -0.00866 0.00651 -0.00142 174 16 H 1S 0.24300 -0.09011 0.06723 0.08408 0.11434 175 2S 0.21220 -0.07567 0.05637 -0.00290 0.09568 176 17 H 1S 0.01898 -0.02708 -0.01643 -0.03094 0.00987 177 2S 0.03670 -0.05279 -0.02344 -0.02879 0.01931 178 18 H 1S -0.00170 0.03615 -0.00434 0.04579 -0.00448 179 2S -0.00521 0.06073 -0.02125 0.05053 -0.00655 180 19 H 1S 0.00022 0.00117 -0.00254 0.00320 0.00141 181 2S 0.00400 0.00089 0.00657 -0.00158 0.00408 182 20 H 1S -0.01000 -0.01079 -0.03281 0.04075 -0.00350 183 2S -0.02463 -0.01634 -0.06472 0.04800 -0.01055 184 21 H 1S 0.00614 0.03137 0.03100 -0.06133 0.00467 185 2S 0.01350 0.06024 0.06519 -0.06555 0.00746 186 22 H 1S -0.02251 -0.02887 -0.00291 -0.02339 -0.01554 187 2S -0.04433 -0.05318 -0.00170 -0.00920 -0.02372 188 23 H 1S -0.17744 -0.08191 0.17888 0.08950 -0.07945 189 2S -0.16322 -0.06855 0.16098 0.01721 -0.07431 91 92 93 94 95 91 3PY 0.08398 92 3PZ -0.00963 0.09195 93 4XX -0.00454 0.00525 0.00118 94 4YY 0.00608 -0.00099 -0.00036 0.00124 95 4ZZ -0.00345 -0.00210 -0.00016 -0.00034 0.00106 96 4XY -0.00021 -0.00018 -0.00038 0.00003 0.00036 97 4XZ 0.00038 -0.00520 0.00022 0.00004 -0.00031 98 4YZ 0.00090 -0.00596 -0.00041 0.00023 0.00018 99 11 C 1S -0.01351 0.00380 0.00216 -0.00696 0.00218 100 2S 0.04063 -0.01061 -0.00521 0.01203 -0.00498 101 2PX -0.00149 -0.00034 -0.00018 -0.00034 0.00064 102 2PY -0.14546 -0.00130 0.00742 -0.00833 0.00846 103 2PZ 0.01640 -0.00580 0.00047 0.00034 0.00093 104 3S 0.03372 -0.01157 -0.00463 0.01315 -0.00633 105 3PX 0.00036 -0.00324 -0.00048 -0.00013 0.00076 106 3PY -0.06395 -0.00881 0.00309 -0.00455 0.00447 107 3PZ 0.00876 -0.00784 -0.00035 0.00080 0.00073 108 4XX -0.00309 -0.00035 0.00015 -0.00015 0.00029 109 4YY 0.00455 0.00081 -0.00015 -0.00008 -0.00019 110 4ZZ -0.00447 0.00072 0.00029 -0.00019 0.00014 111 4XY -0.00012 -0.00026 -0.00033 0.00003 0.00028 112 4XZ -0.00065 0.00033 -0.00003 -0.00012 0.00007 113 4YZ 0.00029 -0.00533 -0.00032 0.00010 0.00017 114 12 C 1S 0.00566 0.00104 -0.00041 -0.00061 0.00017 115 2S -0.01790 0.00712 0.00107 0.00090 -0.00084 116 2PX -0.00684 0.00969 0.00144 0.00251 -0.00254 117 2PY 0.05114 -0.00258 -0.00084 -0.00210 0.00141 118 2PZ -0.02277 0.01824 0.00019 0.00064 0.00067 119 3S -0.01693 -0.00622 0.00055 0.00074 -0.00052 120 3PX -0.00938 0.01050 0.00168 0.00137 -0.00199 121 3PY 0.01655 0.01216 0.00079 -0.00057 -0.00059 122 3PZ -0.01243 0.01601 0.00030 -0.00115 0.00129 123 4XX -0.00057 0.00117 0.00014 -0.00022 0.00010 124 4YY 0.00561 0.00009 -0.00023 0.00008 -0.00010 125 4ZZ -0.00317 -0.00049 0.00007 0.00022 -0.00005 126 4XY -0.00004 0.00015 0.00005 -0.00008 0.00001 127 4XZ -0.00108 -0.00081 -0.00006 0.00008 0.00002 128 4YZ -0.00320 0.00057 0.00022 -0.00034 0.00021 129 13 C 1S 0.00337 -0.00483 -0.00032 -0.00014 0.00031 130 2S -0.00706 0.00680 0.00038 0.00031 -0.00054 131 2PX -0.02426 -0.01220 -0.00046 0.00078 -0.00010 132 2PY -0.00835 -0.02357 0.00009 -0.00193 0.00206 133 2PZ 0.00268 0.01110 0.00093 -0.00189 0.00072 134 3S -0.01618 0.03888 0.00339 0.00114 -0.00281 135 3PX -0.01526 -0.00166 0.00055 0.00065 -0.00070 136 3PY -0.00138 -0.01605 -0.00108 -0.00177 0.00240 137 3PZ 0.00529 0.02189 0.00126 -0.00157 0.00055 138 4XX -0.00099 -0.00037 0.00006 0.00003 -0.00003 139 4YY 0.00212 0.00055 0.00001 -0.00009 0.00003 140 4ZZ -0.00059 -0.00067 -0.00005 0.00000 0.00004 141 4XY 0.00041 -0.00152 0.00002 0.00010 -0.00020 142 4XZ -0.00101 -0.00003 0.00003 0.00001 -0.00001 143 4YZ -0.00073 -0.00044 -0.00019 0.00001 0.00010 144 14 C 1S -0.00382 -0.00786 -0.00121 0.00061 -0.00030 145 2S 0.00834 0.01810 0.00245 -0.00140 0.00014 146 2PX 0.00362 0.04038 -0.00006 -0.00258 0.00511 147 2PY 0.00410 0.00939 -0.00208 0.00167 -0.00111 148 2PZ 0.02185 0.01991 0.00510 -0.00212 -0.00087 149 3S 0.01043 -0.00917 0.00178 -0.00262 0.00043 150 3PX -0.00545 0.00445 -0.00130 -0.00108 0.00257 151 3PY 0.00612 -0.00846 -0.00286 0.00003 0.00170 152 3PZ 0.01120 -0.00608 0.00258 -0.00048 -0.00163 153 4XX -0.00015 -0.00003 -0.00017 -0.00016 0.00036 154 4YY -0.00005 0.00168 0.00007 0.00035 -0.00034 155 4ZZ -0.00090 -0.00436 -0.00014 -0.00005 0.00003 156 4XY -0.00187 -0.00299 -0.00008 -0.00001 -0.00009 157 4XZ -0.00024 -0.00300 -0.00013 -0.00018 0.00023 158 4YZ -0.00020 -0.00074 -0.00011 -0.00009 0.00004 159 15 C 1S 0.00726 0.01104 0.00189 0.00079 -0.00457 160 2S -0.01365 -0.04265 -0.00439 -0.00223 0.00841 161 2PX -0.01628 -0.03229 -0.00724 -0.00074 0.00561 162 2PY 0.00153 -0.05376 -0.00163 -0.00998 0.00742 163 2PZ -0.04916 -0.12047 -0.00423 -0.00266 0.00144 164 3S -0.01283 -0.01530 -0.00481 -0.00181 0.00899 165 3PX -0.00358 -0.01149 -0.00386 -0.00121 0.00417 166 3PY -0.00559 0.00076 -0.00011 -0.00365 0.00269 167 3PZ -0.02105 -0.05338 -0.00011 -0.00043 -0.00123 168 4XX 0.00104 0.00125 0.00053 -0.00014 -0.00034 169 4YY 0.00358 0.00225 -0.00030 0.00086 -0.00041 170 4ZZ -0.00396 -0.00001 0.00006 -0.00056 0.00028 171 4XY -0.00017 -0.00233 -0.00018 -0.00003 0.00004 172 4XZ -0.00108 -0.00132 0.00030 -0.00018 -0.00017 173 4YZ 0.00193 -0.00441 -0.00042 0.00021 -0.00012 174 16 H 1S -0.04010 0.03891 0.01171 -0.00521 -0.00647 175 2S -0.02898 0.02327 0.01090 -0.00318 -0.00636 176 17 H 1S -0.01164 -0.01298 0.00041 0.00267 -0.00011 177 2S -0.01969 -0.01250 0.00189 -0.00045 0.00061 178 18 H 1S 0.03711 0.00009 -0.00079 -0.00015 -0.00012 179 2S 0.04866 -0.00615 -0.00232 0.00022 0.00025 180 19 H 1S -0.00077 -0.00107 0.00043 -0.00012 0.00021 181 2S -0.00135 0.00477 0.00114 -0.00041 0.00009 182 20 H 1S -0.01161 -0.02869 -0.00124 0.00002 -0.00009 183 2S -0.01450 -0.04380 -0.00279 -0.00025 0.00106 184 21 H 1S 0.00681 0.02343 -0.00169 0.00661 -0.00180 185 2S 0.01813 0.03476 -0.00053 0.00732 -0.00464 186 22 H 1S -0.01809 -0.00809 -0.00097 0.00184 0.00158 187 2S -0.02507 -0.00412 -0.00070 -0.00150 0.00327 188 23 H 1S -0.04328 0.08447 0.00246 -0.00560 0.00353 189 2S -0.03597 0.07345 0.00144 -0.00419 0.00436 96 97 98 99 100 96 4XY 0.00092 97 4XZ -0.00051 0.00128 98 4YZ 0.00002 0.00041 0.00090 99 11 C 1S 0.00000 -0.00007 -0.00026 2.05103 100 2S 0.00001 0.00011 0.00016 -0.05344 0.30657 101 2PX 0.01184 -0.00059 -0.00042 -0.00097 0.00067 102 2PY 0.00041 0.00064 0.00035 -0.00124 -0.00050 103 2PZ -0.00029 0.00063 0.01073 -0.00245 0.00006 104 3S 0.00030 0.00109 0.00038 -0.18685 0.28116 105 3PX 0.00567 -0.00056 -0.00013 -0.00302 0.00502 106 3PY -0.00013 0.00065 0.00028 0.00048 0.00275 107 3PZ 0.00026 0.00033 0.00533 -0.00204 0.01040 108 4XX 0.00033 -0.00003 0.00032 -0.01778 -0.00010 109 4YY -0.00003 -0.00012 -0.00010 -0.01537 -0.00534 110 4ZZ -0.00028 0.00007 -0.00017 -0.01624 -0.00354 111 4XY 0.00087 -0.00043 -0.00004 -0.00041 0.00075 112 4XZ 0.00043 -0.00011 -0.00036 0.00043 -0.00098 113 4YZ -0.00004 0.00036 0.00064 -0.00139 0.00261 114 12 C 1S 0.00031 -0.00007 0.00156 0.01270 -0.02437 115 2S -0.00058 -0.00007 -0.00352 -0.02331 0.04045 116 2PX 0.00061 0.00204 -0.00250 -0.02056 0.04259 117 2PY 0.00065 -0.00060 0.00466 0.02978 -0.05677 118 2PZ -0.00299 -0.00219 -0.00736 -0.05308 0.10941 119 3S -0.00081 0.00023 -0.00199 -0.00212 0.01759 120 3PX 0.00080 0.00168 -0.00125 -0.00405 0.01143 121 3PY 0.00008 -0.00058 0.00038 0.00787 -0.01854 122 3PZ -0.00092 -0.00221 -0.00351 -0.00609 0.02445 123 4XX 0.00018 -0.00011 0.00005 0.00174 -0.00418 124 4YY 0.00002 -0.00004 0.00018 0.00159 -0.00339 125 4ZZ -0.00016 0.00006 -0.00001 -0.00514 0.00882 126 4XY -0.00002 0.00001 0.00014 0.00142 -0.00264 127 4XZ 0.00031 0.00000 -0.00009 -0.00202 0.00374 128 4YZ 0.00008 -0.00002 0.00020 0.00343 -0.00672 129 13 C 1S -0.00008 0.00016 -0.00024 -0.00300 0.00630 130 2S 0.00038 -0.00034 0.00092 0.00560 -0.01496 131 2PX 0.00044 0.00092 0.00142 0.00464 -0.01225 132 2PY 0.00106 0.00084 0.00008 0.00163 -0.00610 133 2PZ 0.00046 -0.00058 -0.00001 0.01211 -0.03004 134 3S 0.00081 -0.00035 -0.00125 0.00529 -0.00812 135 3PX 0.00028 0.00122 -0.00014 0.00017 0.00286 136 3PY 0.00118 -0.00038 0.00087 0.00382 -0.00835 137 3PZ 0.00067 -0.00105 -0.00143 0.00916 -0.01797 138 4XX 0.00002 0.00008 -0.00004 -0.00043 0.00034 139 4YY -0.00001 0.00005 0.00008 0.00075 -0.00153 140 4ZZ -0.00009 -0.00005 -0.00019 -0.00151 0.00288 141 4XY 0.00008 0.00009 0.00027 0.00087 -0.00183 142 4XZ -0.00002 0.00004 -0.00019 -0.00071 0.00155 143 4YZ 0.00000 -0.00036 0.00005 0.00020 -0.00059 144 14 C 1S 0.00020 -0.00130 0.00048 -0.00257 0.00458 145 2S -0.00066 0.00289 -0.00129 0.00476 -0.00827 146 2PX -0.00119 -0.00044 -0.00368 -0.00007 0.00433 147 2PY -0.00022 -0.00295 0.00170 0.00367 -0.00673 148 2PZ 0.00021 0.00896 -0.00027 0.00691 -0.01714 149 3S -0.00113 0.00249 0.00106 0.01065 -0.02111 150 3PX -0.00076 -0.00172 -0.00098 -0.00079 0.00312 151 3PY 0.00091 -0.00211 0.00183 0.00347 -0.00634 152 3PZ -0.00027 0.00481 0.00150 0.00462 -0.01235 153 4XX -0.00003 -0.00028 -0.00006 0.00005 -0.00012 154 4YY 0.00002 -0.00009 0.00012 -0.00022 0.00042 155 4ZZ 0.00014 0.00019 0.00018 -0.00037 0.00057 156 4XY 0.00001 -0.00002 0.00008 0.00004 -0.00034 157 4XZ 0.00004 0.00025 0.00012 0.00011 -0.00023 158 4YZ -0.00002 -0.00032 -0.00006 0.00025 -0.00077 159 15 C 1S -0.00116 -0.00269 -0.00412 -0.00198 0.00480 160 2S 0.00205 0.00552 0.00773 0.00435 -0.00996 161 2PX -0.00152 -0.00796 0.00366 0.00326 -0.00551 162 2PY -0.00093 0.00347 -0.00357 0.00938 -0.01911 163 2PZ 0.00349 0.00552 0.00853 0.00510 -0.01659 164 3S 0.00210 0.00332 0.00582 0.00336 -0.00842 165 3PX -0.00124 -0.00466 0.00151 0.00365 -0.00561 166 3PY -0.00071 0.00013 -0.00304 0.00382 -0.00856 167 3PZ 0.00110 0.00483 0.00416 0.00212 -0.00726 168 4XX -0.00024 0.00015 -0.00029 0.00042 -0.00119 169 4YY 0.00003 -0.00015 0.00032 -0.00147 0.00323 170 4ZZ 0.00010 -0.00050 -0.00034 0.00048 -0.00116 171 4XY -0.00007 -0.00015 0.00002 -0.00026 0.00059 172 4XZ -0.00036 0.00068 0.00003 0.00002 -0.00015 173 4YZ 0.00012 0.00012 0.00031 -0.00115 0.00206 174 16 H 1S -0.00961 0.00733 -0.00334 0.00795 -0.02052 175 2S -0.00876 0.00843 -0.00219 0.00877 -0.01910 176 17 H 1S -0.00578 0.00211 0.00565 -0.05193 0.10013 177 2S -0.00596 0.00299 0.00522 -0.00709 0.02107 178 18 H 1S 0.00028 -0.00015 0.00195 0.01132 -0.02324 179 2S 0.00031 -0.00030 0.00306 0.01371 -0.02617 180 19 H 1S -0.00015 0.00059 -0.00111 -0.00687 0.01513 181 2S -0.00064 0.00126 -0.00261 -0.00863 0.02059 182 20 H 1S 0.00036 -0.00153 0.00076 -0.00079 0.00112 183 2S 0.00087 -0.00195 0.00189 -0.00011 -0.00107 184 21 H 1S 0.00108 -0.00100 0.00494 -0.00723 0.01486 185 2S 0.00046 -0.00155 0.00213 -0.00942 0.01986 186 22 H 1S 0.00785 -0.00091 0.00187 -0.05220 0.10085 187 2S 0.00762 -0.00206 0.00153 -0.00452 0.01854 188 23 H 1S 0.00686 -0.01291 -0.00734 0.00824 -0.01972 189 2S 0.00689 -0.01241 -0.00649 0.00990 -0.02047 101 102 103 104 105 101 2PX 0.40827 102 2PY 0.00484 0.38422 103 2PZ -0.00260 0.00452 0.38879 104 3S -0.00286 -0.00538 -0.02251 0.29972 105 3PX 0.18885 0.00461 -0.00018 0.00244 0.08951 106 3PY -0.00020 0.17199 0.01101 -0.00436 0.00267 107 3PZ 0.00763 0.00751 0.17909 -0.00262 0.00666 108 4XX 0.01103 0.01049 0.01141 -0.00010 0.00511 109 4YY -0.00004 -0.01544 -0.00084 -0.00537 -0.00015 110 4ZZ -0.01017 0.00874 -0.00586 -0.00070 -0.00464 111 4XY 0.01498 -0.00013 -0.00050 0.00101 0.00710 112 4XZ 0.01465 0.00049 -0.01179 -0.00188 0.00668 113 4YZ -0.00009 0.00032 0.01237 0.00258 0.00016 114 12 C 1S 0.01612 -0.02404 0.06442 0.00632 0.00244 115 2S -0.03261 0.05060 -0.13789 0.02102 -0.01303 116 2PX 0.00572 0.02082 -0.09456 0.08131 0.00481 117 2PY 0.02547 -0.03254 0.12326 -0.10651 0.01311 118 2PZ -0.08321 0.11288 -0.23618 0.09419 -0.03813 119 3S -0.03076 0.03603 -0.10751 0.00011 -0.00752 120 3PX 0.00295 0.00797 -0.03875 0.04022 0.00120 121 3PY 0.00056 -0.01328 0.01924 -0.03012 -0.00235 122 3PZ -0.01890 0.05288 -0.09334 0.00610 -0.01004 123 4XX 0.00692 -0.00068 0.00573 -0.00363 0.00294 124 4YY 0.00076 -0.00957 0.00335 -0.00666 0.00048 125 4ZZ -0.00552 0.00784 0.00084 0.01156 -0.00249 126 4XY -0.00083 0.00039 0.00418 -0.00427 -0.00052 127 4XZ 0.00934 0.00272 -0.00372 0.00374 0.00452 128 4YZ 0.00320 0.00448 0.00867 -0.00653 0.00142 129 13 C 1S -0.00821 0.00156 -0.01169 0.00719 -0.00448 130 2S 0.02138 -0.00389 0.03072 -0.01552 0.00887 131 2PX 0.00171 -0.00265 0.04495 -0.00302 0.00097 132 2PY 0.01050 0.00398 0.00701 0.01225 0.00719 133 2PZ 0.03105 -0.00721 0.02369 -0.07676 0.01253 134 3S 0.02616 0.00987 -0.00231 0.01487 0.00588 135 3PX -0.00633 0.00896 0.00253 0.02178 -0.00424 136 3PY 0.02653 0.00607 0.03111 -0.01661 0.01380 137 3PZ 0.02731 -0.00247 -0.00542 -0.04069 0.01034 138 4XX -0.00013 0.00023 -0.00106 0.00231 0.00008 139 4YY 0.00128 -0.00122 0.00370 -0.00398 0.00061 140 4ZZ -0.00379 0.00201 -0.00715 0.00338 -0.00175 141 4XY 0.00115 -0.00248 0.00424 -0.00243 0.00046 142 4XZ -0.00124 0.00119 -0.00609 0.00263 -0.00052 143 4YZ -0.00008 0.00027 0.00040 -0.00290 -0.00004 144 14 C 1S -0.00190 -0.00372 -0.00740 0.01323 -0.00114 145 2S 0.00429 0.00821 0.01107 -0.02238 0.00178 146 2PX -0.00987 0.02702 -0.01629 -0.01057 -0.00280 147 2PY 0.00740 -0.01150 0.02284 -0.02933 0.00154 148 2PZ 0.01203 0.00322 0.02532 -0.01865 0.00388 149 3S 0.01033 0.01831 0.07926 -0.05519 0.00627 150 3PX -0.00921 0.01840 0.00127 -0.00752 -0.00305 151 3PY 0.01593 -0.00772 0.02533 -0.02595 0.00816 152 3PZ 0.00414 -0.00357 0.04076 -0.01093 0.00188 153 4XX 0.00037 0.00090 -0.00046 -0.00131 0.00050 154 4YY 0.00061 -0.00187 0.00048 0.00204 -0.00006 155 4ZZ -0.00080 0.00044 -0.00075 0.00174 -0.00034 156 4XY -0.00021 0.00037 0.00148 0.00005 -0.00004 157 4XZ -0.00007 0.00072 0.00007 -0.00077 0.00016 158 4YZ 0.00113 -0.00087 0.00026 -0.00318 0.00059 159 15 C 1S -0.00163 -0.01003 -0.00325 -0.00402 0.00051 160 2S 0.00339 0.02610 0.01489 -0.01079 0.00436 161 2PX 0.00493 0.00168 0.00472 -0.03956 0.00676 162 2PY 0.00364 0.03469 0.00813 -0.07528 0.00924 163 2PZ 0.00252 0.03194 0.02356 -0.00557 0.00085 164 3S 0.01169 0.02825 -0.01057 -0.00891 0.00658 165 3PX -0.00379 0.00876 0.01567 -0.03471 0.00149 166 3PY 0.00038 0.01333 -0.02778 -0.02660 0.00233 167 3PZ -0.00252 0.02464 0.02558 0.00687 -0.00251 168 4XX 0.00052 0.00125 0.00268 -0.00152 0.00028 169 4YY -0.00055 -0.00823 -0.00097 0.00537 -0.00065 170 4ZZ 0.00009 0.00397 -0.00003 -0.00302 0.00022 171 4XY 0.00009 -0.00136 -0.00052 0.00020 0.00026 172 4XZ -0.00098 0.00095 -0.00083 -0.00004 -0.00073 173 4YZ -0.00043 -0.00747 -0.00103 0.00258 -0.00023 174 16 H 1S -0.02251 0.02887 -0.00288 -0.02339 -0.01554 175 2S -0.04433 0.05317 -0.00164 -0.00919 -0.02372 176 17 H 1S -0.17747 0.08176 0.17892 0.08950 -0.07946 177 2S -0.16323 0.06842 0.16102 0.01722 -0.07431 178 18 H 1S 0.00612 -0.03140 0.03097 -0.06133 0.00466 179 2S 0.01347 -0.06031 0.06514 -0.06555 0.00745 180 19 H 1S -0.00999 0.01082 -0.03280 0.04074 -0.00350 181 2S -0.02462 0.01641 -0.06471 0.04800 -0.01053 182 20 H 1S 0.00022 -0.00117 -0.00254 0.00319 0.00141 183 2S 0.00400 -0.00091 0.00656 -0.00159 0.00407 184 21 H 1S -0.00171 -0.03614 -0.00438 0.04579 -0.00448 185 2S -0.00522 -0.06071 -0.02131 0.05054 -0.00655 186 22 H 1S 0.24300 0.09001 0.06737 0.08407 0.11432 187 2S 0.21223 0.07561 0.05649 -0.00290 0.09568 188 23 H 1S 0.01898 0.02710 -0.01640 -0.03094 0.00987 189 2S 0.03669 0.05280 -0.02340 -0.02878 0.01930 106 107 108 109 110 106 3PY 0.08396 107 3PZ 0.00962 0.09197 108 4XX 0.00453 0.00526 0.00118 109 4YY -0.00608 -0.00101 -0.00036 0.00124 110 4ZZ 0.00345 -0.00209 -0.00016 -0.00034 0.00106 111 4XY -0.00021 0.00018 0.00038 -0.00003 -0.00036 112 4XZ -0.00037 -0.00520 0.00022 0.00004 -0.00031 113 4YZ 0.00088 0.00596 0.00041 -0.00023 -0.00018 114 12 C 1S -0.00727 0.01104 0.00189 0.00078 -0.00456 115 2S 0.01370 -0.04264 -0.00440 -0.00222 0.00840 116 2PX 0.01631 -0.03227 -0.00724 -0.00073 0.00561 117 2PY 0.00142 0.05390 0.00164 0.00999 -0.00743 118 2PZ 0.04928 -0.12037 -0.00423 -0.00264 0.00142 119 3S 0.01284 -0.01530 -0.00481 -0.00180 0.00898 120 3PX 0.00360 -0.01149 -0.00385 -0.00121 0.00417 121 3PY -0.00560 -0.00070 0.00011 0.00365 -0.00270 122 3PZ 0.02109 -0.05336 -0.00011 -0.00042 -0.00124 123 4XX -0.00104 0.00125 0.00053 -0.00014 -0.00034 124 4YY -0.00358 0.00224 -0.00030 0.00086 -0.00041 125 4ZZ 0.00396 0.00000 0.00006 -0.00056 0.00028 126 4XY -0.00017 0.00233 0.00018 0.00003 -0.00004 127 4XZ 0.00108 -0.00131 0.00030 -0.00018 -0.00017 128 4YZ 0.00192 0.00442 0.00042 -0.00021 0.00012 129 13 C 1S 0.00383 -0.00786 -0.00121 0.00061 -0.00030 130 2S -0.00836 0.01809 0.00244 -0.00140 0.00014 131 2PX -0.00365 0.04039 -0.00006 -0.00259 0.00511 132 2PY 0.00413 -0.00942 0.00208 -0.00167 0.00111 133 2PZ -0.02188 0.01986 0.00510 -0.00212 -0.00087 134 3S -0.01041 -0.00918 0.00178 -0.00262 0.00043 135 3PX 0.00546 0.00448 -0.00129 -0.00108 0.00257 136 3PY 0.00612 0.00847 0.00286 -0.00003 -0.00170 137 3PZ -0.01120 -0.00609 0.00258 -0.00047 -0.00163 138 4XX 0.00015 -0.00003 -0.00017 -0.00016 0.00036 139 4YY 0.00005 0.00168 0.00007 0.00035 -0.00034 140 4ZZ 0.00091 -0.00436 -0.00014 -0.00005 0.00003 141 4XY -0.00187 0.00299 0.00008 0.00001 0.00009 142 4XZ 0.00024 -0.00300 -0.00013 -0.00018 0.00023 143 4YZ -0.00020 0.00074 0.00011 0.00009 -0.00004 144 14 C 1S -0.00336 -0.00484 -0.00032 -0.00014 0.00031 145 2S 0.00706 0.00681 0.00038 0.00031 -0.00054 146 2PX 0.02427 -0.01215 -0.00046 0.00079 -0.00010 147 2PY -0.00838 0.02355 -0.00009 0.00193 -0.00206 148 2PZ -0.00270 0.01109 0.00093 -0.00189 0.00072 149 3S 0.01614 0.03890 0.00339 0.00114 -0.00281 150 3PX 0.01526 -0.00163 0.00055 0.00066 -0.00070 151 3PY -0.00140 0.01603 0.00108 0.00177 -0.00240 152 3PZ -0.00531 0.02188 0.00127 -0.00157 0.00055 153 4XX 0.00099 -0.00037 0.00006 0.00003 -0.00003 154 4YY -0.00212 0.00055 0.00001 -0.00009 0.00003 155 4ZZ 0.00059 -0.00067 -0.00005 0.00000 0.00004 156 4XY 0.00040 0.00152 -0.00002 -0.00010 0.00020 157 4XZ 0.00102 -0.00002 0.00003 0.00001 -0.00001 158 4YZ -0.00073 0.00044 0.00019 -0.00001 -0.00010 159 15 C 1S -0.00566 0.00103 -0.00041 -0.00060 0.00016 160 2S 0.01790 0.00713 0.00107 0.00089 -0.00083 161 2PX 0.00685 0.00970 0.00144 0.00251 -0.00253 162 2PY 0.05111 0.00261 0.00084 0.00209 -0.00140 163 2PZ 0.02280 0.01826 0.00019 0.00063 0.00068 164 3S 0.01694 -0.00620 0.00055 0.00073 -0.00051 165 3PX 0.00937 0.01051 0.00168 0.00137 -0.00199 166 3PY 0.01654 -0.01216 -0.00079 0.00057 0.00059 167 3PZ 0.01244 0.01600 0.00031 -0.00115 0.00129 168 4XX 0.00057 0.00116 0.00014 -0.00022 0.00010 169 4YY -0.00561 0.00008 -0.00023 0.00008 -0.00010 170 4ZZ 0.00316 -0.00049 0.00007 0.00022 -0.00005 171 4XY -0.00005 -0.00014 -0.00005 0.00008 -0.00001 172 4XZ 0.00108 -0.00081 -0.00006 0.00008 0.00002 173 4YZ -0.00321 -0.00057 -0.00022 0.00034 -0.00021 174 16 H 1S 0.01810 -0.00807 -0.00097 0.00184 0.00158 175 2S 0.02507 -0.00409 -0.00070 -0.00150 0.00327 176 17 H 1S 0.04322 0.08451 0.00246 -0.00561 0.00354 177 2S 0.03592 0.07348 0.00144 -0.00420 0.00437 178 18 H 1S -0.00683 0.02343 -0.00169 0.00662 -0.00181 179 2S -0.01817 0.03475 -0.00054 0.00732 -0.00464 180 19 H 1S 0.01164 -0.02867 -0.00124 0.00002 -0.00009 181 2S 0.01454 -0.04379 -0.00279 -0.00024 0.00105 182 20 H 1S 0.00077 -0.00106 0.00043 -0.00012 0.00021 183 2S 0.00134 0.00477 0.00114 -0.00042 0.00010 184 21 H 1S -0.03711 0.00005 -0.00079 -0.00014 -0.00013 185 2S -0.04865 -0.00619 -0.00232 0.00022 0.00025 186 22 H 1S 0.04005 0.03896 0.01171 -0.00522 -0.00646 187 2S 0.02895 0.02332 0.01090 -0.00318 -0.00635 188 23 H 1S 0.01165 -0.01296 0.00041 0.00268 -0.00012 189 2S 0.01970 -0.01249 0.00189 -0.00044 0.00060 111 112 113 114 115 111 4XY 0.00092 112 4XZ 0.00051 0.00128 113 4YZ 0.00002 -0.00041 0.00090 114 12 C 1S 0.00116 -0.00269 0.00413 2.05539 115 2S -0.00206 0.00551 -0.00774 -0.05965 0.32425 116 2PX 0.00153 -0.00796 -0.00366 0.00414 -0.01118 117 2PY -0.00092 -0.00348 -0.00354 -0.00258 -0.00173 118 2PZ -0.00349 0.00551 -0.00854 0.00103 0.00608 119 3S -0.00210 0.00331 -0.00583 -0.20721 0.29459 120 3PX 0.00124 -0.00466 -0.00151 -0.00599 0.00897 121 3PY -0.00070 -0.00013 -0.00302 0.01100 0.00750 122 3PZ -0.00110 0.00483 -0.00416 0.00494 -0.00449 123 4XX 0.00024 0.00015 0.00029 -0.01152 -0.01222 124 4YY -0.00003 -0.00015 -0.00032 -0.01805 0.00132 125 4ZZ -0.00010 -0.00050 0.00034 -0.01386 -0.00723 126 4XY -0.00007 0.00015 0.00002 -0.00183 0.00408 127 4XZ 0.00036 0.00068 -0.00003 -0.00227 0.00531 128 4YZ 0.00012 -0.00012 0.00031 0.00064 -0.00146 129 13 C 1S -0.00020 -0.00130 -0.00048 0.01789 -0.03359 130 2S 0.00065 0.00289 0.00129 -0.03601 0.06180 131 2PX 0.00119 -0.00044 0.00367 -0.05882 0.11738 132 2PY -0.00022 0.00295 0.00170 -0.03609 0.07617 133 2PZ -0.00022 0.00896 0.00027 -0.04281 0.08497 134 3S 0.00112 0.00249 -0.00106 0.01598 0.01392 135 3PX 0.00077 -0.00172 0.00098 -0.00363 0.02779 136 3PY 0.00091 0.00211 0.00183 -0.00584 0.00942 137 3PZ 0.00026 0.00482 -0.00150 0.00601 0.00699 138 4XX 0.00003 -0.00028 0.00006 -0.00148 0.00241 139 4YY -0.00001 -0.00009 -0.00012 0.00126 -0.00339 140 4ZZ -0.00014 0.00019 -0.00018 -0.00028 0.00038 141 4XY 0.00001 0.00002 0.00008 -0.00377 0.00669 142 4XZ -0.00004 0.00025 -0.00012 -0.00330 0.00645 143 4YZ -0.00002 0.00032 -0.00006 -0.00339 0.00642 144 14 C 1S 0.00008 0.00016 0.00023 -0.00333 0.00838 145 2S -0.00038 -0.00034 -0.00092 0.00831 -0.01908 146 2PX -0.00044 0.00092 -0.00142 0.00085 -0.00081 147 2PY 0.00106 -0.00084 0.00008 0.01243 -0.03365 148 2PZ -0.00046 -0.00058 0.00001 0.00570 -0.01608 149 3S -0.00081 -0.00035 0.00125 -0.00554 -0.01879 150 3PX -0.00028 0.00122 0.00014 -0.00905 0.00955 151 3PY 0.00118 0.00038 0.00088 0.00497 -0.01899 152 3PZ -0.00067 -0.00105 0.00143 -0.00598 -0.00241 153 4XX -0.00002 0.00008 0.00004 0.00019 -0.00032 154 4YY 0.00001 0.00005 -0.00008 -0.00099 0.00212 155 4ZZ 0.00009 -0.00005 0.00019 -0.00020 0.00062 156 4XY 0.00008 -0.00009 0.00027 -0.00170 0.00347 157 4XZ 0.00002 0.00004 0.00019 -0.00011 0.00018 158 4YZ 0.00000 0.00036 0.00005 -0.00115 0.00232 159 15 C 1S -0.00031 -0.00007 -0.00156 -0.00481 0.00619 160 2S 0.00058 -0.00006 0.00352 0.00619 -0.01972 161 2PX -0.00061 0.00204 0.00251 0.00412 -0.01193 162 2PY 0.00065 0.00060 0.00466 0.01019 -0.02854 163 2PZ 0.00299 -0.00218 0.00737 -0.00183 -0.00006 164 3S 0.00081 0.00024 0.00200 0.03169 -0.03068 165 3PX -0.00080 0.00168 0.00126 0.00253 -0.00857 166 3PY 0.00008 0.00058 0.00038 0.01277 -0.00823 167 3PZ 0.00093 -0.00220 0.00351 -0.00219 0.00371 168 4XX -0.00018 -0.00011 -0.00005 -0.00044 -0.00056 169 4YY -0.00002 -0.00004 -0.00018 -0.00089 0.00058 170 4ZZ 0.00016 0.00006 0.00001 -0.00051 0.00010 171 4XY -0.00002 -0.00001 0.00014 -0.00036 0.00059 172 4XZ -0.00031 0.00000 0.00009 0.00002 0.00046 173 4YZ 0.00008 0.00002 0.00020 -0.00007 0.00001 174 16 H 1S -0.00785 -0.00092 -0.00187 -0.00394 0.01086 175 2S -0.00762 -0.00207 -0.00153 -0.00621 0.01381 176 17 H 1S -0.00685 -0.01291 0.00733 0.00859 -0.02462 177 2S -0.00688 -0.01242 0.00648 0.01365 -0.03240 178 18 H 1S -0.00108 -0.00100 -0.00493 -0.05956 0.11268 179 2S -0.00046 -0.00156 -0.00212 -0.01338 0.02603 180 19 H 1S -0.00036 -0.00153 -0.00076 0.01340 -0.02783 181 2S -0.00086 -0.00195 -0.00189 0.01944 -0.03267 182 20 H 1S 0.00015 0.00059 0.00111 -0.00749 0.01694 183 2S 0.00064 0.00126 0.00261 -0.01275 0.02440 184 21 H 1S -0.00028 -0.00015 -0.00195 -0.00244 0.00764 185 2S -0.00031 -0.00030 -0.00306 -0.00297 0.01301 186 22 H 1S 0.00960 0.00735 0.00334 0.00758 -0.01880 187 2S 0.00875 0.00845 0.00219 0.01398 -0.02555 188 23 H 1S 0.00577 0.00212 -0.00565 -0.00214 0.00932 189 2S 0.00596 0.00299 -0.00522 -0.00304 0.01042 116 117 118 119 120 116 2PX 0.36208 117 2PY 0.02588 0.40928 118 2PZ 0.04105 -0.00839 0.38250 119 3S 0.02449 0.00122 -0.04149 0.32236 120 3PX 0.19053 -0.02032 -0.02342 0.02527 0.11516 121 3PY -0.00668 0.13638 0.02343 -0.01320 -0.01390 122 3PZ -0.04801 0.00969 0.17154 -0.03997 -0.04605 123 4XX -0.00695 -0.00507 -0.00256 -0.01118 -0.00371 124 4YY 0.00441 0.02160 -0.00219 0.00387 0.00090 125 4ZZ 0.00709 -0.01089 0.00462 -0.00653 0.00420 126 4XY -0.00834 0.00242 -0.00372 0.00358 -0.00370 127 4XZ -0.00636 -0.00468 -0.00028 0.00311 -0.00253 128 4YZ -0.00302 -0.00255 -0.01126 -0.00005 0.00008 129 13 C 1S 0.05543 0.03738 0.04328 -0.00871 0.01081 130 2S -0.11789 -0.07129 -0.08953 0.03307 -0.03269 131 2PX -0.02468 -0.12969 -0.19787 0.13952 0.02686 132 2PY -0.13306 -0.04758 -0.08072 0.04835 -0.05908 133 2PZ -0.23263 -0.06092 -0.01809 0.08661 -0.12147 134 3S -0.05880 -0.10042 -0.03823 -0.03628 0.00298 135 3PX 0.04689 -0.05569 -0.06968 0.02660 0.04586 136 3PY -0.08911 0.00798 -0.03351 -0.00315 -0.04753 137 3PZ -0.09718 -0.00444 0.03893 -0.00407 -0.05843 138 4XX 0.00836 -0.00444 -0.00521 0.00431 0.00529 139 4YY 0.00196 0.01301 0.00263 -0.00310 -0.00043 140 4ZZ -0.00253 -0.00171 0.01004 -0.00184 -0.00257 141 4XY -0.00287 0.00164 -0.00838 0.00933 -0.00071 142 4XZ -0.00352 -0.00715 0.00087 0.00398 -0.00067 143 4YZ -0.00896 0.00156 -0.00098 0.00719 -0.00549 144 14 C 1S -0.00762 -0.01158 -0.00499 0.00440 -0.00373 145 2S 0.02486 0.02629 0.01551 -0.01915 0.01256 146 2PX -0.00937 0.00389 0.02239 -0.04506 -0.00139 147 2PY 0.03063 0.03312 0.01621 -0.02586 0.01772 148 2PZ 0.03081 0.00548 -0.00817 -0.03706 0.03542 149 3S -0.04543 0.09053 -0.01679 -0.00758 -0.03267 150 3PX -0.04823 0.00126 0.00249 -0.00838 -0.02689 151 3PY -0.01782 0.04908 0.00508 -0.01416 -0.01664 152 3PZ -0.00088 -0.00084 -0.03635 0.00347 0.00983 153 4XX -0.00279 0.00093 0.00158 -0.00021 -0.00286 154 4YY -0.00151 -0.00419 -0.00322 0.00142 0.00086 155 4ZZ 0.00070 -0.00060 -0.00128 0.00107 0.00047 156 4XY 0.00043 -0.00554 -0.00752 0.00611 0.00122 157 4XZ -0.00170 0.00007 -0.00064 0.00055 -0.00128 158 4YZ -0.01013 -0.00206 0.00060 0.00394 -0.00657 159 15 C 1S 0.00412 -0.01019 -0.00184 0.03170 0.00253 160 2S -0.01193 0.02855 -0.00003 -0.03069 -0.00857 161 2PX -0.08928 0.02636 0.03459 0.01488 -0.08129 162 2PY -0.02635 0.03709 0.01347 -0.03081 -0.03009 163 2PZ 0.03457 -0.01339 -0.06749 0.03334 0.02875 164 3S 0.01486 0.03078 0.03337 -0.04906 0.00000 165 3PX -0.08128 0.03009 0.02878 0.00002 -0.06555 166 3PY 0.01348 -0.01084 0.02538 -0.00805 0.00020 167 3PZ 0.03864 -0.01510 -0.05353 0.01739 0.03451 168 4XX 0.00090 0.00064 -0.00093 0.00049 0.00030 169 4YY 0.00193 -0.00135 -0.00064 0.00047 0.00172 170 4ZZ -0.00232 0.00092 0.00072 0.00023 -0.00194 171 4XY -0.00101 -0.00081 -0.00128 0.00191 -0.00135 172 4XZ 0.00018 -0.00035 -0.00001 -0.00013 0.00025 173 4YZ -0.00133 0.00035 -0.00161 0.00076 -0.00091 174 16 H 1S 0.01109 -0.01067 0.01210 0.01023 0.00773 175 2S 0.02755 -0.01998 0.01409 0.01262 0.02178 176 17 H 1S -0.00259 0.00588 -0.02551 -0.01650 0.00196 177 2S 0.00836 0.01049 -0.05772 -0.01574 0.01119 178 18 H 1S 0.03672 0.26327 -0.02305 0.11495 0.00544 179 2S 0.01213 0.24233 -0.02247 0.03232 -0.01120 180 19 H 1S 0.03374 0.00456 0.03267 -0.06020 0.02006 181 2S 0.07707 -0.00142 0.06898 -0.06071 0.03812 182 20 H 1S -0.03028 -0.01412 -0.01523 0.04207 -0.02592 183 2S -0.06256 -0.02913 -0.03379 0.05066 -0.04154 184 21 H 1S 0.00919 -0.00913 -0.00212 0.00443 0.01168 185 2S 0.03258 -0.02556 -0.00279 0.01396 0.02717 186 22 H 1S -0.02399 0.00145 -0.02447 -0.02907 -0.01526 187 2S -0.08455 0.01306 -0.02919 -0.04720 -0.04542 188 23 H 1S -0.00776 -0.00469 0.02426 -0.00543 0.00104 189 2S -0.00964 -0.01424 0.03380 -0.00173 -0.00367 121 122 123 124 125 121 3PY 0.06047 122 3PZ 0.02066 0.09832 123 4XX -0.00153 0.00001 0.00146 124 4YY 0.00652 -0.00047 -0.00049 0.00182 125 4ZZ -0.00359 0.00022 0.00006 -0.00074 0.00145 126 4XY 0.00089 0.00008 -0.00007 0.00025 -0.00042 127 4XZ -0.00111 0.00140 -0.00006 -0.00036 0.00005 128 4YZ -0.00194 -0.00389 0.00016 -0.00014 -0.00001 129 13 C 1S 0.00883 0.00484 -0.00185 0.00157 0.00015 130 2S -0.02403 -0.01279 0.00294 -0.00332 -0.00111 131 2PX -0.05554 -0.08434 -0.01066 -0.00172 0.00204 132 2PY -0.00096 -0.03397 0.00490 -0.01210 0.00119 133 2PZ -0.01975 0.02271 0.00687 -0.00132 -0.01315 134 3S -0.01575 0.00460 0.00413 -0.00596 0.00238 135 3PX -0.01744 -0.03442 -0.00713 -0.00102 0.00480 136 3PY 0.00518 -0.00168 0.00295 -0.00322 -0.00096 137 3PZ 0.00578 0.03248 0.00631 -0.00070 -0.00673 138 4XX -0.00215 -0.00486 -0.00012 -0.00029 0.00026 139 4YY 0.00425 0.00205 -0.00020 0.00092 -0.00037 140 4ZZ 0.00097 0.00456 0.00006 -0.00040 0.00024 141 4XY -0.00011 -0.00457 -0.00001 0.00024 -0.00058 142 4XZ -0.00157 0.00057 0.00006 -0.00056 0.00016 143 4YZ 0.00055 0.00154 -0.00041 0.00026 -0.00036 144 14 C 1S -0.00192 -0.00475 0.00063 -0.00180 0.00070 145 2S 0.00996 0.01010 -0.00135 0.00430 -0.00116 146 2PX 0.00952 0.04070 -0.00749 0.00157 0.00444 147 2PY -0.00698 0.02574 -0.00232 0.00956 -0.00252 148 2PZ 0.00496 -0.01553 0.00589 0.00050 -0.00436 149 3S 0.02593 0.00839 -0.00122 0.00659 -0.00367 150 3PX 0.00430 0.02531 -0.00516 0.00046 0.00272 151 3PY 0.00657 0.01539 -0.00041 0.00486 -0.00244 152 3PZ -0.00403 -0.02806 0.00467 -0.00048 -0.00324 153 4XX -0.00012 0.00127 0.00010 -0.00016 0.00000 154 4YY -0.00096 -0.00088 0.00005 -0.00006 0.00001 155 4ZZ -0.00006 -0.00188 -0.00004 -0.00025 0.00015 156 4XY -0.00302 -0.00405 -0.00036 -0.00013 0.00015 157 4XZ -0.00019 -0.00058 -0.00002 -0.00009 -0.00001 158 4YZ -0.00120 0.00139 0.00032 -0.00010 -0.00047 159 15 C 1S -0.01277 -0.00220 -0.00044 -0.00089 -0.00051 160 2S 0.00824 0.00372 -0.00056 0.00058 0.00010 161 2PX -0.01349 0.03864 0.00090 0.00192 -0.00231 162 2PY -0.01081 0.01513 -0.00064 0.00135 -0.00092 163 2PZ -0.02536 -0.05355 -0.00093 -0.00064 0.00072 164 3S 0.00804 0.01741 0.00049 0.00047 0.00022 165 3PX -0.00021 0.03451 0.00031 0.00172 -0.00193 166 3PY -0.01349 0.01202 -0.00007 -0.00022 -0.00011 167 3PZ -0.01201 -0.03856 -0.00167 -0.00031 0.00144 168 4XX 0.00007 -0.00168 0.00051 -0.00013 -0.00019 169 4YY 0.00022 -0.00031 -0.00013 0.00035 -0.00009 170 4ZZ 0.00011 0.00143 -0.00019 -0.00009 0.00022 171 4XY -0.00109 -0.00092 0.00003 -0.00015 0.00005 172 4XZ 0.00033 -0.00011 -0.00024 -0.00006 0.00015 173 4YZ 0.00000 -0.00167 0.00005 0.00004 -0.00013 174 16 H 1S 0.00434 0.00487 0.00000 -0.00150 0.00116 175 2S 0.00182 -0.00010 -0.00081 -0.00214 0.00228 176 17 H 1S -0.00839 -0.02831 -0.00201 -0.00252 0.00812 177 2S -0.00847 -0.04129 -0.00030 -0.00181 0.00540 178 18 H 1S 0.08610 -0.00850 -0.00833 0.01643 -0.00987 179 2S 0.07470 -0.00038 -0.00503 0.01564 -0.00878 180 19 H 1S 0.01149 0.00830 0.00343 -0.00522 0.00583 181 2S 0.01119 0.01499 0.00210 -0.00499 0.00636 182 20 H 1S -0.00637 -0.01485 0.00043 -0.00257 0.00005 183 2S -0.01567 -0.01949 0.00111 -0.00382 -0.00042 184 21 H 1S 0.00984 -0.00209 -0.00013 0.00080 -0.00010 185 2S 0.00273 -0.00652 -0.00078 0.00150 -0.00034 186 22 H 1S -0.00620 0.00037 0.00422 -0.00292 0.00123 187 2S 0.00649 0.01671 0.00580 -0.00213 -0.00212 188 23 H 1S 0.01113 0.02463 0.00129 -0.00101 -0.00009 189 2S 0.00400 0.02818 0.00241 -0.00205 -0.00035 126 127 128 129 130 126 4XY 0.00050 127 4XZ 0.00012 0.00080 128 4YZ 0.00024 0.00007 0.00069 129 13 C 1S -0.00328 -0.00426 -0.00304 2.05281 130 2S 0.00655 0.00794 0.00598 -0.06115 0.32266 131 2PX 0.00341 0.00374 0.00839 0.00067 0.00484 132 2PY -0.00308 0.00650 -0.00169 -0.00016 -0.00180 133 2PZ 0.00812 0.00040 0.00160 0.00043 0.00531 134 3S 0.00373 0.00648 0.00420 -0.16362 0.24866 135 3PX -0.00048 0.00183 0.00311 0.00326 -0.01738 136 3PY 0.00001 0.00309 0.00026 -0.00302 0.01632 137 3PZ 0.00249 -0.00092 -0.00117 0.00460 -0.01538 138 4XX -0.00035 -0.00016 0.00002 -0.01469 -0.00848 139 4YY 0.00017 -0.00025 -0.00004 -0.01702 -0.00296 140 4ZZ -0.00025 0.00009 -0.00045 -0.01550 -0.00632 141 4XY 0.00030 -0.00014 0.00013 0.00121 -0.00186 142 4XZ 0.00001 0.00046 -0.00005 -0.00467 0.00968 143 4YZ 0.00030 0.00012 0.00013 0.00186 -0.00315 144 14 C 1S -0.00113 0.00051 -0.00077 0.01692 -0.03305 145 2S 0.00212 -0.00101 0.00144 -0.03305 0.05635 146 2PX -0.00069 0.00347 0.00200 0.00294 -0.00727 147 2PY 0.00620 -0.00104 0.00443 -0.07818 0.16030 148 2PZ 0.00134 -0.00276 -0.00100 -0.00245 -0.00125 149 3S 0.00410 -0.00095 0.00243 -0.00348 0.03560 150 3PX 0.00058 0.00322 0.00179 0.00087 0.00640 151 3PY 0.00242 -0.00017 0.00132 -0.01365 0.04390 152 3PZ 0.00134 -0.00196 -0.00002 -0.00184 0.00683 153 4XX -0.00022 -0.00001 -0.00009 0.00255 -0.00569 154 4YY 0.00029 0.00021 0.00022 -0.00670 0.01176 155 4ZZ -0.00018 0.00002 -0.00017 0.00259 -0.00585 156 4XY 0.00008 0.00009 0.00031 0.00009 0.00041 157 4XZ -0.00005 0.00004 -0.00004 0.00063 -0.00155 158 4YZ 0.00023 0.00000 0.00002 0.00018 0.00008 159 15 C 1S 0.00036 0.00002 0.00007 -0.00333 0.00831 160 2S -0.00059 0.00045 -0.00001 0.00838 -0.01908 161 2PX 0.00101 0.00018 0.00134 -0.00762 0.02486 162 2PY -0.00081 0.00035 0.00035 0.01159 -0.02631 163 2PZ 0.00128 -0.00001 0.00161 -0.00498 0.01549 164 3S -0.00191 -0.00013 -0.00076 0.00440 -0.01914 165 3PX 0.00135 0.00025 0.00091 -0.00373 0.01256 166 3PY -0.00109 -0.00033 0.00000 0.00192 -0.00997 167 3PZ 0.00092 -0.00010 0.00167 -0.00474 0.01010 168 4XX -0.00003 -0.00024 -0.00005 0.00063 -0.00135 169 4YY 0.00015 -0.00006 -0.00004 -0.00180 0.00430 170 4ZZ -0.00005 0.00015 0.00013 0.00070 -0.00116 171 4XY -0.00017 0.00003 -0.00004 0.00113 -0.00212 172 4XZ -0.00003 0.00008 0.00000 0.00051 -0.00101 173 4YZ -0.00004 0.00000 -0.00026 0.00077 -0.00143 174 16 H 1S 0.00008 -0.00098 0.00103 -0.00055 0.00017 175 2S 0.00024 -0.00119 0.00088 -0.00082 -0.00032 176 17 H 1S 0.00085 -0.00433 0.00161 0.00169 -0.00354 177 2S 0.00071 -0.00556 0.00299 0.00163 -0.00425 178 18 H 1S 0.00313 -0.00188 -0.00185 0.01191 -0.02362 179 2S 0.00285 -0.00274 -0.00123 0.01299 -0.02257 180 19 H 1S -0.00374 0.00365 -0.00227 -0.06071 0.11256 181 2S -0.00551 0.00136 -0.00402 -0.01401 0.02575 182 20 H 1S -0.00096 0.00024 -0.00056 0.01233 -0.02542 183 2S -0.00057 0.00106 -0.00007 0.01533 -0.02619 184 21 H 1S 0.00063 -0.00025 -0.00041 -0.00869 0.01886 185 2S 0.00074 -0.00070 -0.00058 -0.01239 0.02562 186 22 H 1S 0.00000 0.00736 0.00221 -0.00763 0.01920 187 2S 0.00170 0.00627 0.00322 -0.01107 0.02878 188 23 H 1S 0.00009 0.00074 0.00098 -0.00115 0.00107 189 2S -0.00015 0.00102 0.00107 -0.00181 0.00204 131 132 133 134 135 131 2PX 0.37617 132 2PY -0.00120 0.41171 133 2PZ 0.02998 0.00111 0.38736 134 3S -0.02212 -0.00966 -0.03214 0.25659 135 3PX 0.17602 -0.00815 -0.07818 -0.00071 0.11424 136 3PY -0.00842 0.13861 0.02024 -0.00374 -0.01396 137 3PZ -0.06999 0.00481 0.17789 -0.01303 -0.07214 138 4XX 0.00596 0.00663 -0.00358 -0.00534 0.00360 139 4YY -0.00396 -0.01230 -0.00063 -0.00284 -0.00132 140 4ZZ -0.00560 0.00920 -0.00126 -0.00293 -0.00168 141 4XY 0.00521 0.00011 0.01186 -0.00410 -0.00105 142 4XZ -0.00105 0.00950 -0.00186 0.00849 -0.00039 143 4YZ 0.01100 -0.00156 0.00881 -0.00630 0.00273 144 14 C 1S 0.00297 0.07818 -0.00238 -0.00349 0.00088 145 2S -0.00732 -0.16030 -0.00139 0.03561 0.00639 146 2PX 0.12929 0.00833 -0.10473 0.00964 0.10575 147 2PY -0.00834 -0.31017 0.00073 0.12788 -0.01573 148 2PZ -0.10474 -0.00109 0.10597 0.04458 -0.05383 149 3S 0.00958 -0.12793 0.04446 -0.01467 -0.00470 150 3PX 0.10575 0.01572 -0.05381 -0.00468 0.06748 151 3PY -0.01368 -0.09141 0.01158 0.01706 -0.01780 152 3PZ -0.05992 0.01604 0.08688 0.01535 -0.04685 153 4XX -0.00048 0.00877 0.00024 -0.00643 -0.00101 154 4YY 0.00130 -0.00531 0.00024 0.01172 0.00010 155 4ZZ 0.00087 0.00890 -0.00162 -0.00535 0.00101 156 4XY 0.01287 -0.00170 -0.00012 -0.00259 0.00551 157 4XZ 0.00075 0.00314 0.00042 -0.00362 0.00035 158 4YZ -0.00023 -0.00017 0.01359 -0.00410 -0.00453 159 15 C 1S 0.00084 -0.01243 0.00568 -0.00554 -0.00905 160 2S -0.00080 0.03366 -0.01604 -0.01878 0.00956 161 2PX -0.00936 -0.03065 0.03077 -0.04545 -0.04821 162 2PY -0.00390 0.03315 -0.00546 -0.09049 -0.00122 163 2PZ 0.02239 -0.01618 -0.00819 -0.01688 0.00248 164 3S -0.04504 0.02591 -0.03702 -0.00757 -0.00837 165 3PX -0.00138 -0.01776 0.03540 -0.03267 -0.02688 166 3PY -0.00955 -0.00694 -0.00496 -0.02592 -0.00431 167 3PZ 0.04067 -0.02574 -0.01554 0.00836 0.02529 168 4XX -0.00749 0.00232 0.00590 -0.00122 -0.00517 169 4YY 0.00157 -0.00957 0.00049 0.00659 0.00046 170 4ZZ 0.00443 0.00253 -0.00436 -0.00368 0.00272 171 4XY 0.00069 0.00619 -0.00133 -0.00410 -0.00058 172 4XZ 0.00347 0.00105 -0.00276 -0.00096 0.00322 173 4YZ -0.00200 0.00442 0.00101 -0.00242 -0.00179 174 16 H 1S -0.00015 -0.00254 0.00079 0.01826 0.00492 175 2S 0.00250 -0.00694 -0.00617 0.02670 0.01263 176 17 H 1S 0.02398 -0.00266 -0.02742 -0.01509 0.01274 177 2S 0.01984 0.00096 -0.02212 -0.01586 0.00779 178 18 H 1S -0.02307 -0.03644 -0.01352 -0.06220 -0.01726 179 2S -0.04380 -0.07224 -0.00919 -0.05662 -0.02678 180 19 H 1S -0.14357 0.13220 -0.17751 0.11844 -0.03330 181 2S -0.13438 0.11915 -0.16934 0.05629 -0.02187 182 20 H 1S 0.01705 0.04220 0.01384 -0.06009 -0.00552 183 2S 0.03433 0.08477 0.03899 -0.06802 -0.00750 184 21 H 1S 0.00144 -0.03545 0.00184 0.05549 0.00101 185 2S 0.00864 -0.07001 0.00347 0.06321 0.00477 186 22 H 1S 0.00656 0.01488 0.03094 0.01804 -0.00336 187 2S 0.00421 0.02112 0.07119 0.02602 -0.01116 188 23 H 1S -0.00302 0.00057 0.00693 0.02282 0.00289 189 2S -0.01671 0.00439 0.02169 0.02058 -0.00987 136 137 138 139 140 136 3PY 0.06130 137 3PZ 0.01162 0.10689 138 4XX 0.00029 -0.00245 0.00089 139 4YY -0.00283 0.00070 -0.00026 0.00109 140 4ZZ 0.00273 0.00091 0.00023 -0.00013 0.00083 141 4XY -0.00035 0.00384 0.00017 -0.00001 -0.00026 142 4XZ 0.00284 -0.00095 -0.00003 -0.00046 0.00020 143 4YZ 0.00068 0.00135 -0.00009 0.00013 -0.00001 144 14 C 1S 0.01365 -0.00182 0.00255 -0.00670 0.00259 145 2S -0.04391 0.00680 -0.00569 0.01176 -0.00585 146 2PX 0.01368 -0.05990 -0.00048 0.00131 0.00087 147 2PY -0.09139 -0.01619 -0.00877 0.00531 -0.00890 148 2PZ -0.01173 0.08686 0.00023 0.00027 -0.00165 149 3S -0.01707 0.01534 -0.00643 0.01171 -0.00535 150 3PX 0.01782 -0.04682 -0.00102 0.00009 0.00102 151 3PY -0.01565 0.00087 -0.00376 0.00248 -0.00256 152 3PZ -0.00093 0.05417 0.00068 -0.00101 -0.00133 153 4XX 0.00376 0.00068 0.00024 -0.00025 0.00033 154 4YY -0.00248 -0.00102 -0.00025 -0.00017 -0.00028 155 4ZZ 0.00257 -0.00132 0.00033 -0.00028 0.00032 156 4XY -0.00062 -0.00378 0.00022 -0.00010 -0.00024 157 4XZ 0.00183 0.00009 0.00000 0.00024 0.00004 158 4YZ 0.00150 0.00598 -0.00020 0.00008 0.00000 159 15 C 1S -0.00496 -0.00599 0.00019 -0.00099 -0.00020 160 2S 0.01899 -0.00239 -0.00032 0.00213 0.00061 161 2PX 0.01785 -0.00089 -0.00279 -0.00152 0.00072 162 2PY 0.04908 0.00092 -0.00093 0.00420 0.00059 163 2PZ -0.00500 -0.03635 0.00159 -0.00322 -0.00128 164 3S 0.01416 0.00349 -0.00021 0.00143 0.00107 165 3PX 0.01663 0.00984 -0.00286 0.00085 0.00048 166 3PY 0.00658 0.00405 0.00012 0.00096 0.00006 167 3PZ -0.01536 -0.02806 0.00128 -0.00088 -0.00188 168 4XX 0.00041 0.00467 0.00010 0.00005 -0.00004 169 4YY -0.00486 -0.00048 -0.00016 -0.00005 -0.00025 170 4ZZ 0.00245 -0.00323 0.00000 0.00001 0.00015 171 4XY 0.00242 -0.00134 0.00022 -0.00029 0.00018 172 4XZ 0.00017 -0.00196 -0.00001 0.00021 0.00002 173 4YZ 0.00131 0.00003 0.00009 -0.00022 0.00017 174 16 H 1S -0.01326 0.00155 0.00054 0.00014 -0.00007 175 2S -0.02034 -0.00399 0.00084 0.00002 -0.00013 176 17 H 1S -0.00278 -0.02965 0.00091 -0.00021 -0.00072 177 2S -0.00269 -0.02333 0.00176 -0.00024 -0.00163 178 18 H 1S -0.00541 -0.00751 -0.00162 0.00782 -0.00249 179 2S -0.00843 -0.00035 -0.00336 0.00862 -0.00300 180 19 H 1S 0.04144 -0.05508 -0.00081 -0.00371 0.00383 181 2S 0.02830 -0.04604 0.00145 -0.00330 0.00511 182 20 H 1S 0.01938 -0.00272 0.00075 0.00190 0.00085 183 2S 0.03689 0.00211 0.00171 -0.00139 0.00183 184 21 H 1S -0.03133 0.00050 -0.00040 -0.00129 -0.00074 185 2S -0.04720 -0.00122 -0.00029 -0.00121 -0.00173 186 22 H 1S 0.02722 0.01764 -0.00084 0.00034 -0.00159 187 2S 0.03697 0.04023 -0.00259 0.00082 -0.00109 188 23 H 1S 0.00353 0.01715 -0.00044 -0.00032 0.00065 189 2S 0.00585 0.02718 -0.00034 -0.00067 0.00068 141 142 143 144 145 141 4XY 0.00099 142 4XZ -0.00021 0.00070 143 4YZ 0.00045 -0.00026 0.00115 144 14 C 1S -0.00009 0.00063 -0.00019 2.05281 145 2S -0.00040 -0.00155 -0.00007 -0.06115 0.32265 146 2PX -0.01287 0.00074 0.00023 0.00067 0.00484 147 2PY -0.00169 -0.00314 -0.00014 0.00016 0.00179 148 2PZ 0.00012 0.00041 -0.01359 0.00043 0.00531 149 3S 0.00260 -0.00361 0.00412 -0.16361 0.24865 150 3PX -0.00551 0.00034 0.00453 0.00326 -0.01739 151 3PY -0.00062 -0.00184 0.00151 0.00301 -0.01630 152 3PZ 0.00377 0.00009 -0.00598 0.00460 -0.01540 153 4XX -0.00022 0.00000 0.00020 -0.01469 -0.00848 154 4YY 0.00010 0.00024 -0.00008 -0.01701 -0.00296 155 4ZZ 0.00024 0.00004 0.00000 -0.01551 -0.00632 156 4XY 0.00045 -0.00008 0.00057 -0.00121 0.00185 157 4XZ 0.00008 0.00004 0.00010 -0.00467 0.00969 158 4YZ 0.00057 -0.00010 0.00072 -0.00186 0.00315 159 15 C 1S 0.00170 -0.00011 0.00115 0.01789 -0.03601 160 2S -0.00347 0.00017 -0.00232 -0.03359 0.06180 161 2PX -0.00043 -0.00170 0.01012 0.05542 -0.11786 162 2PY -0.00554 -0.00007 -0.00206 -0.03743 0.07141 163 2PZ 0.00751 -0.00063 -0.00061 0.04324 -0.08947 164 3S -0.00611 0.00054 -0.00394 -0.00871 0.03308 165 3PX -0.00122 -0.00128 0.00658 0.01080 -0.03268 166 3PY -0.00302 0.00019 -0.00121 -0.00884 0.02406 167 3PZ 0.00405 -0.00057 -0.00139 0.00483 -0.01277 168 4XX 0.00036 -0.00002 -0.00032 -0.00184 0.00294 169 4YY 0.00013 -0.00009 0.00010 0.00156 -0.00331 170 4ZZ -0.00015 -0.00001 0.00047 0.00016 -0.00112 171 4XY 0.00008 0.00005 0.00023 0.00328 -0.00656 172 4XZ -0.00009 0.00004 0.00000 -0.00426 0.00793 173 4YZ 0.00031 0.00004 0.00002 0.00305 -0.00598 174 16 H 1S -0.00021 0.00034 -0.00121 -0.00763 0.01920 175 2S -0.00003 0.00057 -0.00300 -0.01107 0.02878 176 17 H 1S 0.00056 -0.00140 -0.00080 -0.00115 0.00107 177 2S 0.00130 -0.00157 -0.00161 -0.00181 0.00205 178 18 H 1S 0.00410 -0.00314 0.00323 -0.00869 0.01886 179 2S 0.00227 -0.00472 0.00245 -0.01239 0.02562 180 19 H 1S -0.00859 0.00845 -0.01054 0.01233 -0.02542 181 2S -0.00840 0.00614 -0.01028 0.01533 -0.02619 182 20 H 1S 0.00559 -0.00008 0.00683 -0.06071 0.11256 183 2S 0.00598 0.00041 0.00742 -0.01402 0.02576 184 21 H 1S 0.00159 -0.00027 0.00095 0.01191 -0.02362 185 2S 0.00224 -0.00049 0.00046 0.01299 -0.02258 186 22 H 1S 0.00033 -0.00071 0.00078 -0.00055 0.00017 187 2S 0.00077 -0.00077 0.00269 -0.00082 -0.00032 188 23 H 1S -0.00137 0.00029 0.00142 0.00169 -0.00353 189 2S -0.00145 0.00047 0.00124 0.00163 -0.00424 146 147 148 149 150 146 2PX 0.37618 147 2PY 0.00119 0.41171 148 2PZ 0.02997 -0.00110 0.38736 149 3S -0.02212 0.00970 -0.03214 0.25658 150 3PX 0.17603 0.00823 -0.07819 -0.00070 0.11426 151 3PY 0.00847 0.13863 -0.02025 0.00376 0.01401 152 3PZ -0.07000 -0.00483 0.17788 -0.01304 -0.07215 153 4XX 0.00596 -0.00663 -0.00360 -0.00534 0.00360 154 4YY -0.00394 0.01231 -0.00060 -0.00285 -0.00131 155 4ZZ -0.00562 -0.00920 -0.00129 -0.00292 -0.00168 156 4XY -0.00522 0.00014 -0.01185 0.00409 0.00105 157 4XZ -0.00106 -0.00950 -0.00188 0.00850 -0.00039 158 4YZ -0.01100 -0.00153 -0.00881 0.00630 -0.00273 159 15 C 1S -0.05882 0.03615 -0.04278 0.01598 -0.00363 160 2S 0.11736 -0.07628 0.08489 0.01392 0.02779 161 2PX -0.02462 0.13326 -0.23248 -0.05875 0.04693 162 2PY 0.12986 -0.04779 0.06097 0.10047 0.05573 163 2PZ -0.19772 0.08075 -0.01795 -0.03813 -0.06961 164 3S 0.13952 -0.04847 0.08657 -0.03626 0.02661 165 3PX 0.02689 0.05919 -0.12141 0.00300 0.04587 166 3PY 0.05560 -0.00105 0.01979 0.01575 0.01745 167 3PZ -0.08427 0.03397 0.02276 0.00460 -0.03440 168 4XX -0.01066 -0.00491 0.00687 0.00413 -0.00713 169 4YY -0.00171 0.01211 -0.00130 -0.00595 -0.00101 170 4ZZ 0.00203 -0.00118 -0.01315 0.00237 0.00480 171 4XY -0.00342 -0.00306 -0.00812 -0.00374 0.00048 172 4XZ 0.00373 -0.00651 0.00039 0.00648 0.00182 173 4YZ -0.00839 -0.00167 -0.00159 -0.00421 -0.00311 174 16 H 1S 0.00655 -0.01491 0.03093 0.01803 -0.00338 175 2S 0.00421 -0.02118 0.07117 0.02601 -0.01117 176 17 H 1S -0.00302 -0.00057 0.00693 0.02282 0.00289 177 2S -0.01672 -0.00441 0.02170 0.02057 -0.00988 178 18 H 1S 0.00145 0.03545 0.00188 0.05548 0.00102 179 2S 0.00865 0.07001 0.00353 0.06321 0.00479 180 19 H 1S 0.01704 -0.04222 0.01381 -0.06009 -0.00553 181 2S 0.03430 -0.08482 0.03892 -0.06802 -0.00751 182 20 H 1S -0.14361 -0.13200 -0.17762 0.11844 -0.03332 183 2S -0.13442 -0.11896 -0.16944 0.05629 -0.02188 184 21 H 1S -0.02306 0.03646 -0.01348 -0.06220 -0.01725 185 2S -0.04378 0.07226 -0.00912 -0.05663 -0.02677 186 22 H 1S -0.00015 0.00254 0.00080 0.01826 0.00492 187 2S 0.00249 0.00694 -0.00614 0.02671 0.01263 188 23 H 1S 0.02398 0.00268 -0.02740 -0.01508 0.01274 189 2S 0.01985 -0.00096 -0.02211 -0.01585 0.00779 151 152 153 154 155 151 3PY 0.06131 152 3PZ -0.01164 0.10688 153 4XX -0.00029 -0.00246 0.00089 154 4YY 0.00283 0.00071 -0.00026 0.00109 155 4ZZ -0.00273 0.00090 0.00023 -0.00013 0.00083 156 4XY -0.00035 -0.00384 -0.00017 0.00001 0.00026 157 4XZ -0.00284 -0.00096 -0.00003 -0.00046 0.00020 158 4YZ 0.00069 -0.00135 0.00009 -0.00013 0.00001 159 15 C 1S 0.00584 0.00602 -0.00147 0.00126 -0.00028 160 2S -0.00944 0.00697 0.00240 -0.00338 0.00037 161 2PX 0.08918 -0.09708 0.00836 0.00194 -0.00252 162 2PY 0.00790 0.00444 0.00444 -0.01301 0.00171 163 2PZ 0.03350 0.03896 -0.00520 0.00261 0.01004 164 3S 0.00315 -0.00407 0.00430 -0.00308 -0.00185 165 3PX 0.04758 -0.05839 0.00529 -0.00044 -0.00256 166 3PY 0.00516 -0.00578 0.00215 -0.00425 -0.00097 167 3PZ 0.00167 0.03247 -0.00486 0.00204 0.00456 168 4XX -0.00295 0.00630 -0.00012 -0.00020 0.00006 169 4YY 0.00322 -0.00070 -0.00029 0.00092 -0.00041 170 4ZZ 0.00097 -0.00673 0.00026 -0.00037 0.00024 171 4XY 0.00002 -0.00249 0.00035 -0.00017 0.00025 172 4XZ -0.00309 -0.00093 -0.00016 -0.00025 0.00009 173 4YZ 0.00026 0.00118 -0.00002 0.00004 0.00045 174 16 H 1S -0.02724 0.01761 -0.00084 0.00034 -0.00159 175 2S -0.03700 0.04019 -0.00259 0.00083 -0.00110 176 17 H 1S -0.00355 0.01715 -0.00044 -0.00031 0.00065 177 2S -0.00587 0.02719 -0.00034 -0.00066 0.00068 178 18 H 1S 0.03132 0.00053 -0.00040 -0.00129 -0.00074 179 2S 0.04719 -0.00118 -0.00029 -0.00121 -0.00173 180 19 H 1S -0.01937 -0.00274 0.00075 0.00191 0.00084 181 2S -0.03689 0.00208 0.00170 -0.00137 0.00182 182 20 H 1S -0.04138 -0.05512 -0.00081 -0.00373 0.00385 183 2S -0.02825 -0.04607 0.00146 -0.00332 0.00512 184 21 H 1S 0.00542 -0.00750 -0.00163 0.00783 -0.00249 185 2S 0.00844 -0.00034 -0.00336 0.00863 -0.00300 186 22 H 1S 0.01325 0.00156 0.00054 0.00014 -0.00006 187 2S 0.02034 -0.00396 0.00084 0.00001 -0.00013 188 23 H 1S 0.00280 -0.02964 0.00091 -0.00021 -0.00072 189 2S 0.00270 -0.02332 0.00176 -0.00024 -0.00162 156 157 158 159 160 156 4XY 0.00099 157 4XZ 0.00021 0.00070 158 4YZ 0.00045 0.00026 0.00115 159 15 C 1S 0.00377 -0.00330 0.00339 2.05539 160 2S -0.00670 0.00644 -0.00643 -0.05964 0.32425 161 2PX 0.00288 -0.00352 0.00896 0.00414 -0.01119 162 2PY 0.00162 0.00715 0.00154 0.00257 0.00172 163 2PZ 0.00839 0.00089 0.00098 0.00103 0.00609 164 3S -0.00934 0.00397 -0.00720 -0.20722 0.29460 165 3PX 0.00071 -0.00067 0.00549 -0.00600 0.00898 166 3PY -0.00012 0.00157 0.00055 -0.01101 -0.00750 167 3PZ 0.00458 0.00057 -0.00154 0.00493 -0.00450 168 4XX 0.00001 0.00006 0.00041 -0.01152 -0.01222 169 4YY -0.00024 -0.00056 -0.00026 -0.01805 0.00132 170 4ZZ 0.00058 0.00016 0.00036 -0.01387 -0.00723 171 4XY 0.00030 -0.00001 0.00030 0.00183 -0.00407 172 4XZ 0.00014 0.00046 -0.00012 -0.00227 0.00531 173 4YZ 0.00013 0.00005 0.00013 -0.00065 0.00147 174 16 H 1S -0.00033 -0.00071 -0.00078 0.00758 -0.01880 175 2S -0.00077 -0.00077 -0.00269 0.01398 -0.02555 176 17 H 1S 0.00137 0.00029 -0.00142 -0.00213 0.00932 177 2S 0.00145 0.00047 -0.00125 -0.00304 0.01041 178 18 H 1S -0.00159 -0.00027 -0.00095 -0.00244 0.00764 179 2S -0.00224 -0.00049 -0.00046 -0.00297 0.01301 180 19 H 1S -0.00559 -0.00009 -0.00683 -0.00749 0.01694 181 2S -0.00598 0.00040 -0.00742 -0.01275 0.02440 182 20 H 1S 0.00858 0.00846 0.01053 0.01340 -0.02783 183 2S 0.00839 0.00615 0.01027 0.01944 -0.03267 184 21 H 1S -0.00409 -0.00314 -0.00322 -0.05955 0.11267 185 2S -0.00226 -0.00472 -0.00244 -0.01338 0.02603 186 22 H 1S 0.00021 0.00034 0.00121 -0.00394 0.01087 187 2S 0.00003 0.00057 0.00300 -0.00621 0.01382 188 23 H 1S -0.00055 -0.00140 0.00080 0.00859 -0.02462 189 2S -0.00130 -0.00157 0.00161 0.01365 -0.03240 161 162 163 164 165 161 2PX 0.36205 162 2PY -0.02590 0.40928 163 2PZ 0.04103 0.00840 0.38252 164 3S 0.02449 -0.00118 -0.04150 0.32238 165 3PX 0.19054 0.02031 -0.02341 0.02528 0.11518 166 3PY 0.00669 0.13640 -0.02345 0.01324 0.01392 167 3PZ -0.04800 -0.00970 0.17151 -0.03996 -0.04604 168 4XX -0.00694 0.00508 -0.00255 -0.01118 -0.00371 169 4YY 0.00439 -0.02160 -0.00223 0.00388 0.00089 170 4ZZ 0.00710 0.01087 0.00464 -0.00653 0.00420 171 4XY 0.00835 0.00240 0.00372 -0.00357 0.00370 172 4XZ -0.00635 0.00468 -0.00027 0.00310 -0.00253 173 4YZ 0.00302 -0.00260 0.01125 0.00006 -0.00008 174 16 H 1S -0.02399 -0.00142 -0.02447 -0.02906 -0.01526 175 2S -0.08456 -0.01302 -0.02919 -0.04720 -0.04544 176 17 H 1S -0.00776 0.00467 0.02425 -0.00544 0.00103 177 2S -0.00965 0.01420 0.03380 -0.00174 -0.00369 178 18 H 1S 0.00919 0.00913 -0.00211 0.00443 0.01168 179 2S 0.03257 0.02554 -0.00277 0.01396 0.02717 180 19 H 1S -0.03028 0.01414 -0.01521 0.04206 -0.02593 181 2S -0.06256 0.02918 -0.03376 0.05065 -0.04155 182 20 H 1S 0.03374 -0.00460 0.03266 -0.06020 0.02005 183 2S 0.07707 0.00133 0.06898 -0.06072 0.03811 184 21 H 1S 0.03662 -0.26327 -0.02329 0.11494 0.00541 185 2S 0.01205 -0.24232 -0.02269 0.03231 -0.01122 186 22 H 1S 0.01109 0.01065 0.01213 0.01024 0.00772 187 2S 0.02755 0.01997 0.01414 0.01263 0.02177 188 23 H 1S -0.00260 -0.00585 -0.02552 -0.01650 0.00196 189 2S 0.00833 -0.01043 -0.05773 -0.01575 0.01118 166 167 168 169 170 166 3PY 0.06050 167 3PZ -0.02067 0.09827 168 4XX 0.00153 0.00001 0.00146 169 4YY -0.00652 -0.00048 -0.00049 0.00182 170 4ZZ 0.00358 0.00023 0.00006 -0.00074 0.00145 171 4XY 0.00089 -0.00008 0.00007 -0.00025 0.00042 172 4XZ 0.00111 0.00140 -0.00006 -0.00036 0.00005 173 4YZ -0.00195 0.00389 -0.00016 0.00014 0.00001 174 16 H 1S 0.00622 0.00038 0.00422 -0.00292 0.00122 175 2S -0.00649 0.01671 0.00580 -0.00212 -0.00213 176 17 H 1S -0.01115 0.02461 0.00129 -0.00101 -0.00010 177 2S -0.00402 0.02817 0.00242 -0.00204 -0.00035 178 18 H 1S -0.00984 -0.00210 -0.00013 0.00080 -0.00010 179 2S -0.00274 -0.00651 -0.00078 0.00150 -0.00034 180 19 H 1S 0.00639 -0.01485 0.00043 -0.00257 0.00005 181 2S 0.01570 -0.01947 0.00111 -0.00382 -0.00042 182 20 H 1S -0.01151 0.00830 0.00344 -0.00522 0.00583 183 2S -0.01122 0.01499 0.00210 -0.00500 0.00637 184 21 H 1S -0.08610 -0.00857 -0.00833 0.01643 -0.00987 185 2S -0.07470 -0.00045 -0.00503 0.01564 -0.00878 186 22 H 1S -0.00435 0.00488 0.00000 -0.00150 0.00116 187 2S -0.00183 -0.00008 -0.00081 -0.00214 0.00228 188 23 H 1S 0.00841 -0.02830 -0.00201 -0.00252 0.00812 189 2S 0.00850 -0.04127 -0.00030 -0.00180 0.00540 171 172 173 174 175 171 4XY 0.00050 172 4XZ -0.00012 0.00080 173 4YZ 0.00024 -0.00007 0.00069 174 16 H 1S -0.00001 0.00736 -0.00221 0.21431 175 2S -0.00171 0.00626 -0.00322 0.17064 0.16971 176 17 H 1S -0.00009 0.00074 -0.00098 0.01709 0.03327 177 2S 0.00015 0.00102 -0.00108 0.03131 0.04347 178 18 H 1S -0.00063 -0.00025 0.00042 -0.00689 -0.01106 179 2S -0.00074 -0.00070 0.00058 -0.01807 -0.02523 180 19 H 1S 0.00096 0.00024 0.00056 0.00338 0.00713 181 2S 0.00056 0.00106 0.00006 0.01027 0.01758 182 20 H 1S 0.00373 0.00365 0.00226 -0.00882 -0.02194 183 2S 0.00551 0.00137 0.00401 -0.02251 -0.03844 184 21 H 1S -0.00311 -0.00188 0.00188 -0.01379 -0.01177 185 2S -0.00284 -0.00274 0.00126 -0.00766 0.00025 186 22 H 1S -0.00008 -0.00098 -0.00103 -0.02888 -0.03603 187 2S -0.00024 -0.00119 -0.00089 -0.03604 -0.04793 188 23 H 1S -0.00084 -0.00433 -0.00162 -0.02506 -0.05272 189 2S -0.00071 -0.00556 -0.00300 -0.05130 -0.06033 176 177 178 179 180 176 17 H 1S 0.21401 177 2S 0.17408 0.16112 178 18 H 1S -0.00929 -0.00662 0.21712 179 2S -0.00533 -0.00314 0.17440 0.16355 180 19 H 1S -0.00046 -0.00035 -0.02200 -0.02787 0.21682 181 2S -0.00398 -0.00264 -0.02601 -0.03418 0.17849 182 20 H 1S -0.00048 0.00040 -0.00965 -0.01979 -0.02224 183 2S 0.00121 0.00205 -0.01855 -0.02647 -0.02621 184 21 H 1S -0.00563 -0.01298 0.00177 -0.00102 -0.00965 185 2S -0.01413 -0.02004 -0.00102 -0.00333 -0.01979 186 22 H 1S -0.02506 -0.05130 -0.01380 -0.00767 -0.00882 187 2S -0.05273 -0.06033 -0.01178 0.00024 -0.02194 188 23 H 1S -0.03223 -0.03678 -0.00563 -0.01413 -0.00048 189 2S -0.03678 -0.04006 -0.01299 -0.02005 0.00041 181 182 183 184 185 181 2S 0.17042 182 20 H 1S -0.02621 0.21682 183 2S -0.03351 0.17849 0.17042 184 21 H 1S -0.01855 -0.02200 -0.02601 0.21712 185 2S -0.02647 -0.02787 -0.03418 0.17441 0.16356 186 22 H 1S -0.02251 0.00338 0.01026 -0.00689 -0.01808 187 2S -0.03844 0.00713 0.01758 -0.01107 -0.02525 188 23 H 1S 0.00122 -0.00047 -0.00399 -0.00930 -0.00534 189 2S 0.00206 -0.00035 -0.00265 -0.00664 -0.00315 186 187 188 189 186 22 H 1S 0.21431 187 2S 0.17066 0.16973 188 23 H 1S 0.01708 0.03326 0.21401 189 2S 0.03130 0.04345 0.17408 0.16112 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05026 2 2S -0.01451 0.34527 3 2PX 0.00000 0.00000 0.41372 4 2PY 0.00000 0.00000 0.00000 0.28615 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43028 6 3S -0.02853 0.21770 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08614 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04349 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08372 10 4XX -0.00139 -0.00011 0.00000 0.00000 0.00000 11 4YY -0.00102 -0.00770 0.00000 0.00000 0.00000 12 4ZZ -0.00143 0.00062 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00011 -0.00032 -0.00002 -0.00018 18 2PX 0.00000 -0.00026 -0.00038 -0.00028 -0.00047 19 2PY 0.00000 -0.00014 -0.00014 0.00000 -0.00011 20 2PZ 0.00000 -0.00006 -0.00033 -0.00023 -0.00004 21 3S 0.00005 -0.00062 -0.00244 0.00043 -0.00161 22 3PX 0.00012 -0.00157 -0.00133 -0.00159 -0.00243 23 3PY 0.00006 -0.00088 -0.00011 -0.00074 0.00000 24 3PZ 0.00001 0.00041 -0.00089 -0.00102 0.00011 25 4XX 0.00000 0.00001 0.00005 0.00000 0.00003 26 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 27 4ZZ 0.00000 0.00001 0.00004 0.00001 0.00002 28 4XY 0.00000 0.00002 0.00004 0.00000 0.00003 29 4XZ 0.00000 0.00000 0.00005 0.00000 0.00003 30 4YZ 0.00000 0.00002 0.00004 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00011 -0.00032 -0.00002 -0.00018 33 2PX 0.00000 -0.00026 -0.00038 -0.00028 -0.00047 34 2PY 0.00000 -0.00014 -0.00014 0.00000 -0.00011 35 2PZ 0.00000 -0.00006 -0.00034 -0.00023 -0.00004 36 3S 0.00005 -0.00062 -0.00244 0.00043 -0.00161 37 3PX 0.00012 -0.00157 -0.00133 -0.00159 -0.00243 38 3PY 0.00006 -0.00088 -0.00011 -0.00074 0.00000 39 3PZ 0.00001 0.00040 -0.00089 -0.00102 0.00011 40 4XX 0.00000 0.00001 0.00005 0.00000 0.00003 41 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 42 4ZZ 0.00000 0.00001 0.00004 0.00001 0.00002 43 4XY 0.00000 0.00002 0.00004 0.00000 0.00003 44 4XZ 0.00000 0.00000 0.00005 0.00000 0.00003 45 4YZ 0.00000 0.00002 0.00004 0.00000 0.00002 46 4 H 1S -0.00192 0.03396 0.08990 0.00000 0.01121 47 2S -0.00117 0.01725 0.05215 0.00000 0.00757 48 5 H 1S -0.00194 0.03407 0.00224 0.00000 0.09858 49 2S -0.00114 0.01739 0.00194 0.00000 0.05831 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00017 0.00022 0.00016 0.00024 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00017 0.00022 0.00016 0.00024 54 8 O 1S 0.00000 0.00000 -0.00012 -0.00034 -0.00008 55 2S -0.00001 -0.00007 0.00252 0.00703 0.00163 56 2PX -0.00004 0.00268 0.00047 0.01055 0.00205 57 2PY -0.00017 0.01085 0.01208 0.02155 0.00849 58 2PZ -0.00003 0.00177 0.00190 0.00806 -0.00029 59 3S 0.00089 -0.01433 0.00277 0.00720 0.00243 60 3PX -0.00036 0.00390 -0.00344 0.01107 0.00147 61 3PY -0.00268 0.02690 0.01735 0.02022 0.01255 62 3PZ -0.00021 0.00215 0.00124 0.00941 -0.00402 63 4XX 0.00000 -0.00002 -0.00015 -0.00031 0.00001 64 4YY -0.00013 0.00252 0.00208 0.00178 0.00140 65 4ZZ 0.00000 -0.00009 -0.00003 -0.00021 -0.00004 66 4XY -0.00006 0.00085 -0.00002 0.00055 0.00041 67 4XZ -0.00001 0.00011 -0.00001 0.00012 0.00005 68 4YZ -0.00005 0.00064 0.00046 0.00053 0.00007 69 9 O 1S 0.00000 0.00000 -0.00012 -0.00034 -0.00008 70 2S -0.00001 -0.00007 0.00252 0.00703 0.00163 71 2PX -0.00004 0.00268 0.00047 0.01055 0.00204 72 2PY -0.00017 0.01086 0.01207 0.02157 0.00848 73 2PZ -0.00003 0.00176 0.00190 0.00806 -0.00029 74 3S 0.00089 -0.01433 0.00277 0.00720 0.00242 75 3PX -0.00036 0.00390 -0.00344 0.01107 0.00147 76 3PY -0.00268 0.02691 0.01735 0.02024 0.01255 77 3PZ -0.00021 0.00214 0.00124 0.00940 -0.00402 78 4XX 0.00000 -0.00002 -0.00015 -0.00031 0.00001 79 4YY -0.00013 0.00252 0.00208 0.00178 0.00140 80 4ZZ 0.00000 -0.00009 -0.00003 -0.00021 -0.00004 81 4XY -0.00006 0.00085 -0.00002 0.00055 0.00041 82 4XZ -0.00001 0.00011 -0.00001 0.00012 0.00005 83 4YZ -0.00005 0.00064 0.00046 0.00053 0.00007 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00002 0.00000 0.00001 -0.00005 90 3PX 0.00000 -0.00007 -0.00005 -0.00001 -0.00010 91 3PY 0.00000 0.00001 -0.00001 0.00000 0.00001 92 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00002 0.00000 0.00001 -0.00005 105 3PX 0.00000 -0.00007 -0.00005 -0.00001 -0.00011 106 3PY 0.00000 0.00001 -0.00001 0.00000 0.00001 107 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00001 0.00004 0.00001 0.00000 120 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 122 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00001 0.00004 0.00001 0.00000 165 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 167 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 -0.00021 -0.00025 -0.00010 -0.00004 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00021 -0.00025 -0.00010 -0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.24105 7 3PX 0.00000 0.06178 8 3PY 0.00000 0.00000 0.02824 9 3PZ 0.00000 0.00000 0.00000 0.06597 10 4XX 0.00123 0.00000 0.00000 0.00000 0.00298 11 4YY -0.00809 0.00000 0.00000 0.00000 -0.00035 12 4ZZ 0.00233 0.00000 0.00000 0.00000 -0.00051 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 0.00008 0.00017 0.00001 0.00010 0.00000 17 2S -0.00081 -0.00200 -0.00022 -0.00134 0.00003 18 2PX -0.00228 -0.00088 -0.00166 -0.00247 0.00009 19 2PY -0.00125 -0.00098 -0.00001 -0.00070 -0.00001 20 2PZ -0.00051 -0.00164 -0.00137 0.00016 0.00007 21 3S 0.00099 -0.00502 0.00084 -0.00083 -0.00006 22 3PX -0.00339 -0.00070 -0.00156 -0.00408 0.00027 23 3PY -0.00237 -0.00033 -0.00064 -0.00091 0.00004 24 3PZ 0.00193 -0.00170 -0.00107 0.00023 0.00013 25 4XX -0.00005 0.00001 -0.00013 0.00042 -0.00001 26 4YY -0.00008 -0.00015 0.00003 -0.00010 0.00000 27 4ZZ 0.00012 0.00037 0.00005 -0.00009 0.00001 28 4XY 0.00006 0.00007 -0.00007 0.00003 0.00000 29 4XZ -0.00005 0.00006 -0.00006 -0.00002 0.00001 30 4YZ 0.00007 0.00007 -0.00005 0.00003 0.00000 31 3 C 1S 0.00008 0.00017 0.00001 0.00010 0.00000 32 2S -0.00081 -0.00200 -0.00022 -0.00134 0.00003 33 2PX -0.00228 -0.00088 -0.00166 -0.00247 0.00009 34 2PY -0.00125 -0.00098 -0.00001 -0.00070 -0.00001 35 2PZ -0.00052 -0.00164 -0.00137 0.00016 0.00007 36 3S 0.00099 -0.00502 0.00085 -0.00083 -0.00006 37 3PX -0.00339 -0.00070 -0.00156 -0.00408 0.00027 38 3PY -0.00237 -0.00033 -0.00064 -0.00091 0.00004 39 3PZ 0.00193 -0.00170 -0.00107 0.00023 0.00013 40 4XX -0.00005 0.00001 -0.00013 0.00042 -0.00001 41 4YY -0.00008 -0.00015 0.00003 -0.00010 0.00000 42 4ZZ 0.00012 0.00037 0.00005 -0.00009 0.00001 43 4XY 0.00006 0.00007 -0.00007 0.00003 0.00000 44 4XZ -0.00005 0.00006 -0.00006 -0.00002 0.00001 45 4YZ 0.00007 0.00007 -0.00005 0.00003 0.00000 46 4 H 1S 0.04149 0.04465 0.00000 0.00203 0.00754 47 2S 0.02412 0.03595 0.00000 0.00023 0.00803 48 5 H 1S 0.04287 0.00041 0.00000 0.04299 -0.00144 49 2S 0.02661 0.00038 0.00000 0.02689 -0.00552 50 6 H 1S 0.00013 0.00017 0.00018 0.00007 0.00000 51 2S 0.00124 0.00143 0.00115 0.00043 0.00001 52 7 H 1S 0.00013 0.00017 0.00018 0.00007 0.00000 53 2S 0.00124 0.00143 0.00115 0.00043 0.00001 54 8 O 1S 0.00104 0.00016 -0.00014 0.00011 0.00001 55 2S -0.01572 -0.00180 0.00072 -0.00119 -0.00022 56 2PX 0.00172 -0.00020 0.00523 0.00271 -0.00009 57 2PY 0.00982 0.00558 0.00125 0.00376 0.00023 58 2PZ 0.00124 0.00182 0.00412 0.00312 0.00035 59 3S -0.06154 -0.00547 -0.00299 -0.00496 -0.00106 60 3PX 0.00145 0.00002 0.00681 0.00458 -0.00128 61 3PY 0.02190 0.00902 0.00004 0.00592 0.00081 62 3PZ 0.00059 0.00255 0.00586 0.00947 0.00134 63 4XX 0.00037 -0.00036 -0.00015 -0.00006 0.00002 64 4YY 0.00288 0.00112 0.00042 0.00079 0.00002 65 4ZZ 0.00020 -0.00003 0.00010 -0.00017 -0.00004 66 4XY 0.00030 0.00011 0.00005 0.00013 -0.00001 67 4XZ 0.00002 0.00004 -0.00001 0.00007 0.00000 68 4YZ 0.00024 0.00011 0.00004 0.00025 0.00001 69 9 O 1S 0.00104 0.00016 -0.00014 0.00011 0.00001 70 2S -0.01572 -0.00180 0.00072 -0.00119 -0.00022 71 2PX 0.00172 -0.00020 0.00523 0.00271 -0.00009 72 2PY 0.00983 0.00558 0.00125 0.00376 0.00023 73 2PZ 0.00123 0.00182 0.00412 0.00312 0.00035 74 3S -0.06154 -0.00547 -0.00298 -0.00495 -0.00106 75 3PX 0.00145 0.00002 0.00681 0.00458 -0.00128 76 3PY 0.02190 0.00902 0.00004 0.00592 0.00081 77 3PZ 0.00059 0.00254 0.00586 0.00947 0.00134 78 4XX 0.00037 -0.00036 -0.00015 -0.00006 0.00002 79 4YY 0.00288 0.00112 0.00042 0.00079 0.00002 80 4ZZ 0.00020 -0.00003 0.00009 -0.00017 -0.00004 81 4XY 0.00030 0.00011 0.00005 0.00013 -0.00001 82 4XZ 0.00002 0.00004 -0.00001 0.00007 0.00000 83 4YZ 0.00024 0.00011 0.00004 0.00025 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00004 0.00001 -0.00002 0.00000 86 2PX -0.00010 0.00020 0.00003 -0.00019 0.00000 87 2PY 0.00000 0.00003 0.00000 0.00001 0.00000 88 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 89 3S -0.00008 0.00038 0.00007 -0.00021 0.00001 90 3PX -0.00044 0.00056 -0.00002 -0.00077 0.00000 91 3PY 0.00003 0.00013 -0.00001 0.00011 0.00000 92 3PZ 0.00000 0.00013 0.00004 -0.00008 0.00002 93 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00004 0.00001 -0.00002 0.00000 101 2PX -0.00010 0.00020 0.00003 -0.00019 0.00000 102 2PY 0.00000 0.00003 0.00000 0.00001 0.00000 103 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 104 3S -0.00008 0.00038 0.00007 -0.00021 0.00001 105 3PX -0.00044 0.00056 -0.00002 -0.00077 0.00000 106 3PY 0.00003 0.00013 -0.00001 0.00011 0.00000 107 3PZ 0.00000 0.00013 0.00004 -0.00008 0.00002 108 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00004 0.00000 0.00002 0.00001 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 119 3S 0.00011 -0.00002 -0.00005 0.00003 -0.00001 120 3PX 0.00019 -0.00018 0.00006 0.00005 -0.00001 121 3PY 0.00002 -0.00013 0.00000 0.00002 -0.00001 122 3PZ -0.00002 -0.00003 -0.00001 0.00016 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00002 -0.00001 0.00000 -0.00001 0.00000 135 3PX -0.00006 -0.00002 0.00000 -0.00006 0.00000 136 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00002 -0.00001 0.00000 -0.00001 0.00000 150 3PX -0.00006 -0.00002 0.00000 -0.00006 0.00000 151 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00004 0.00000 0.00002 0.00001 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 164 3S 0.00011 -0.00002 -0.00005 0.00003 -0.00001 165 3PX 0.00019 -0.00018 0.00006 0.00005 -0.00001 166 3PY 0.00002 -0.00013 0.00000 0.00002 -0.00001 167 3PZ -0.00002 -0.00003 -0.00001 0.00016 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00016 0.00023 0.00009 -0.00031 0.00000 175 2S -0.00117 0.00050 0.00049 0.00006 0.00005 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00002 -0.00004 -0.00001 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 -0.00003 -0.00003 -0.00001 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00002 -0.00003 -0.00003 -0.00001 0.00000 186 22 H 1S -0.00016 0.00023 0.00009 -0.00031 0.00000 187 2S -0.00117 0.00051 0.00049 0.00006 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00004 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00328 12 4ZZ -0.00042 0.00313 13 4XY 0.00000 0.00000 0.00256 14 4XZ 0.00000 0.00000 0.00000 0.00121 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00234 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00001 0.00001 0.00001 0.00000 0.00000 18 2PX -0.00005 0.00006 0.00000 0.00006 0.00003 19 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 2PZ -0.00003 0.00002 0.00002 0.00003 0.00000 21 3S -0.00017 0.00023 0.00002 -0.00008 0.00000 22 3PX -0.00046 0.00033 -0.00010 0.00004 0.00002 23 3PY 0.00005 -0.00010 -0.00004 0.00001 -0.00004 24 3PZ -0.00025 0.00015 -0.00005 0.00001 -0.00002 25 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00001 0.00001 0.00000 0.00000 33 2PX -0.00005 0.00006 0.00000 0.00006 0.00003 34 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 2PZ -0.00003 0.00002 0.00002 0.00003 0.00000 36 3S -0.00017 0.00023 0.00002 -0.00008 0.00000 37 3PX -0.00046 0.00033 -0.00010 0.00004 0.00002 38 3PY 0.00005 -0.00010 -0.00004 0.00001 -0.00004 39 3PZ -0.00025 0.00015 -0.00005 0.00001 -0.00002 40 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00140 -0.00146 0.00000 0.00171 0.00000 47 2S -0.00271 -0.00464 0.00000 0.00034 0.00000 48 5 H 1S -0.00139 0.00895 0.00000 0.00023 0.00000 49 2S -0.00278 0.00958 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 54 8 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 55 2S 0.00173 -0.00020 0.00100 0.00019 0.00077 56 2PX 0.00157 0.00019 -0.00010 0.00003 0.00121 57 2PY -0.00034 -0.00006 0.00245 0.00088 0.00176 58 2PZ 0.00107 0.00009 0.00122 0.00000 -0.00002 59 3S 0.00563 -0.00164 0.00085 0.00009 0.00062 60 3PX 0.00226 0.00109 0.00029 -0.00005 0.00086 61 3PY -0.00058 -0.00025 0.00114 0.00061 0.00081 62 3PZ 0.00157 -0.00103 0.00086 0.00017 0.00080 63 4XX -0.00010 -0.00001 0.00000 0.00000 -0.00004 64 4YY -0.00004 0.00000 0.00016 0.00014 0.00013 65 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 66 4XY 0.00011 0.00000 -0.00001 0.00000 0.00008 67 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00007 0.00000 0.00009 0.00000 0.00001 69 9 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 70 2S 0.00173 -0.00020 0.00100 0.00019 0.00077 71 2PX 0.00157 0.00019 -0.00010 0.00003 0.00121 72 2PY -0.00033 -0.00006 0.00245 0.00087 0.00176 73 2PZ 0.00107 0.00009 0.00122 0.00000 -0.00002 74 3S 0.00563 -0.00164 0.00085 0.00009 0.00062 75 3PX 0.00226 0.00109 0.00029 -0.00005 0.00086 76 3PY -0.00057 -0.00026 0.00114 0.00060 0.00081 77 3PZ 0.00157 -0.00102 0.00086 0.00017 0.00080 78 4XX -0.00010 -0.00001 0.00000 0.00000 -0.00004 79 4YY -0.00004 0.00000 0.00016 0.00014 0.00013 80 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 81 4XY 0.00011 0.00000 -0.00001 0.00000 0.00008 82 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00007 0.00000 0.00009 0.00000 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00002 -0.00005 0.00002 0.00002 0.00003 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 -0.00005 0.00002 0.00002 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05308 17 2S -0.01377 0.33270 18 2PX 0.00000 0.00000 0.34243 19 2PY 0.00000 0.00000 0.00000 0.42496 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38141 21 3S -0.03365 0.22866 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09261 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06602 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09840 25 4XX -0.00093 -0.00907 0.00000 0.00000 0.00000 26 4YY -0.00141 0.00066 0.00000 0.00000 0.00000 27 4ZZ -0.00117 -0.00410 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 -0.00063 0.00000 -0.00272 0.00000 32 2S -0.00063 0.01386 0.00000 0.04191 0.00000 33 2PX 0.00000 0.00000 0.01372 0.00000 0.00000 34 2PY -0.00272 0.04191 0.00000 0.09851 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01086 36 3S 0.00026 0.01029 0.00000 0.03374 0.00000 37 3PX 0.00000 0.00000 0.01740 0.00000 0.00000 38 3PY 0.00028 0.00862 0.00000 0.01848 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01781 40 4XX 0.00000 -0.00062 0.00000 -0.00158 0.00000 41 4YY -0.00026 0.00347 0.00000 0.00307 0.00000 42 4ZZ 0.00000 -0.00060 0.00000 -0.00128 0.00000 43 4XY 0.00000 0.00000 0.00188 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 0.00225 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00014 0.00067 0.00002 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00010 0.00012 0.00000 0.00043 50 6 H 1S -0.00241 0.03866 0.00590 0.04493 0.04986 51 2S -0.00196 0.02213 0.00208 0.02492 0.02997 52 7 H 1S 0.00000 -0.00015 0.00000 -0.00039 -0.00002 53 2S 0.00021 -0.00327 -0.00019 -0.00528 -0.00050 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 56 2PX 0.00000 -0.00004 0.00007 -0.00011 -0.00005 57 2PY 0.00000 -0.00014 -0.00008 -0.00028 -0.00004 58 2PZ 0.00000 0.00000 -0.00005 -0.00011 0.00002 59 3S -0.00001 -0.00022 -0.00039 0.00116 -0.00121 60 3PX 0.00004 -0.00092 0.00062 -0.00116 -0.00104 61 3PY 0.00011 -0.00316 -0.00106 -0.00316 -0.00071 62 3PZ 0.00000 0.00003 -0.00088 -0.00165 -0.00016 63 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 64 4YY 0.00000 -0.00002 -0.00001 -0.00004 0.00001 65 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 66 4XY 0.00000 0.00002 0.00002 0.00009 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 68 4YZ 0.00000 0.00001 0.00001 0.00005 0.00000 69 9 O 1S 0.00000 -0.00005 -0.00042 -0.00005 -0.00025 70 2S -0.00002 0.00084 0.00767 0.00143 0.00479 71 2PX -0.00020 0.01074 0.01588 0.00597 0.01761 72 2PY -0.00004 0.00219 0.00589 -0.00059 0.00302 73 2PZ -0.00009 0.00441 0.01807 0.00283 0.00262 74 3S 0.00082 -0.00807 0.01396 -0.00376 0.00647 75 3PX -0.00191 0.02093 0.01158 0.00723 0.01852 76 3PY -0.00069 0.00640 0.00953 -0.00353 0.00509 77 3PZ -0.00088 0.00729 0.02019 0.00355 -0.00177 78 4XX -0.00008 0.00110 -0.00095 0.00092 0.00145 79 4YY -0.00001 0.00015 0.00052 0.00000 0.00034 80 4ZZ -0.00002 0.00016 0.00037 0.00044 -0.00042 81 4XY -0.00007 0.00081 0.00082 0.00016 0.00106 82 4XZ -0.00013 0.00129 0.00069 0.00037 -0.00007 83 4YZ -0.00003 0.00036 0.00119 0.00014 0.00007 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 89 3S 0.00000 -0.00010 -0.00026 -0.00009 -0.00039 90 3PX 0.00000 0.00002 0.00006 -0.00003 0.00010 91 3PY 0.00000 0.00003 -0.00009 0.00001 -0.00020 92 3PZ 0.00000 -0.00006 -0.00035 -0.00002 -0.00037 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 -0.00003 101 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00008 104 3S 0.00001 -0.00022 -0.00016 0.00000 -0.00018 105 3PX 0.00002 -0.00023 -0.00014 -0.00001 0.00026 106 3PY 0.00000 0.00000 0.00001 0.00008 0.00002 107 3PZ 0.00003 -0.00061 -0.00031 0.00001 -0.00124 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00022 0.00019 -0.00004 0.00025 116 2PX -0.00001 0.00045 0.00409 0.00045 0.00286 117 2PY 0.00000 0.00006 0.00073 -0.00002 0.00032 118 2PZ 0.00000 0.00014 0.00179 0.00011 0.00071 119 3S 0.00007 0.00035 0.00123 0.00003 0.00305 120 3PX 0.00007 -0.00046 0.00901 0.00101 0.00850 121 3PY -0.00004 0.00082 0.00163 -0.00014 0.00147 122 3PZ -0.00012 0.00142 0.00728 0.00103 0.00053 123 4XX 0.00000 0.00007 0.00014 0.00006 0.00010 124 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00002 0.00001 -0.00001 126 4XY 0.00000 0.00001 0.00007 0.00000 0.00004 127 4XZ 0.00000 0.00007 0.00022 0.00005 0.00004 128 4YZ 0.00000 0.00001 0.00003 0.00000 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 -0.00007 0.00000 0.00000 131 2PX 0.00000 -0.00008 -0.00020 0.00000 -0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3S 0.00003 -0.00075 0.00008 0.00000 -0.00009 135 3PX 0.00014 -0.00283 -0.00272 0.00000 -0.00027 136 3PY 0.00000 0.00000 0.00000 -0.00011 0.00000 137 3PZ 0.00001 -0.00009 -0.00030 0.00000 -0.00006 138 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 146 2PX 0.00000 -0.00001 -0.00008 0.00000 -0.00001 147 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3S 0.00000 0.00002 -0.00080 0.00003 -0.00005 150 3PX 0.00004 -0.00072 -0.00360 0.00026 -0.00035 151 3PY 0.00001 -0.00011 -0.00061 -0.00001 -0.00003 152 3PZ 0.00000 -0.00008 -0.00027 0.00004 0.00032 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 161 2PX 0.00000 -0.00001 0.00000 -0.00003 -0.00001 162 2PY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 163 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 3S 0.00000 -0.00014 0.00019 -0.00020 -0.00005 165 3PX 0.00001 -0.00023 -0.00038 -0.00073 -0.00050 166 3PY -0.00001 -0.00008 0.00076 -0.00006 0.00028 167 3PZ 0.00001 -0.00015 -0.00006 -0.00054 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00003 0.00000 0.00004 0.00003 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00006 0.00000 0.00011 178 18 H 1S 0.00000 -0.00001 -0.00003 -0.00003 0.00000 179 2S 0.00002 -0.00029 -0.00105 -0.00093 -0.00034 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00001 0.00020 0.00001 -0.00002 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00002 0.00001 0.00007 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 187 2S 0.00001 -0.00016 -0.00008 -0.00003 -0.00157 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00001 21 22 23 24 25 21 3S 0.32941 22 3PX 0.00000 0.10158 23 3PY 0.00000 0.00000 0.05233 24 3PZ 0.00000 0.00000 0.00000 0.10256 25 4XX -0.00729 0.00000 0.00000 0.00000 0.00284 26 4YY 0.00120 0.00000 0.00000 0.00000 -0.00031 27 4ZZ -0.00279 0.00000 0.00000 0.00000 -0.00014 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 0.00026 0.00000 0.00028 0.00000 0.00000 32 2S 0.01029 0.00000 0.00861 0.00000 -0.00062 33 2PX 0.00000 0.01740 0.00000 0.00000 0.00000 34 2PY 0.03374 0.00000 0.01848 0.00000 -0.00158 35 2PZ 0.00000 0.00000 0.00000 0.01781 0.00000 36 3S -0.01361 0.00000 -0.01172 0.00000 -0.00118 37 3PX 0.00000 0.01747 0.00000 0.00000 0.00000 38 3PY -0.01173 0.00000 0.00241 0.00000 -0.00137 39 3PZ 0.00000 0.00000 0.00000 0.02683 0.00000 40 4XX -0.00118 0.00000 -0.00137 0.00000 0.00003 41 4YY 0.00357 0.00000 0.00124 0.00000 -0.00004 42 4ZZ -0.00192 0.00000 -0.00095 0.00000 0.00000 43 4XY 0.00000 0.00103 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 0.00116 0.00000 46 4 H 1S 0.00005 0.00024 0.00000 0.00002 0.00000 47 2S -0.00050 0.00265 0.00036 -0.00054 -0.00010 48 5 H 1S 0.00018 0.00017 -0.00008 0.00017 0.00000 49 2S 0.00203 0.00046 -0.00046 0.00217 0.00008 50 6 H 1S 0.05420 0.00196 0.01352 0.02313 -0.00151 51 2S 0.03686 -0.00090 0.00987 0.02397 -0.00284 52 7 H 1S -0.00361 0.00010 -0.00422 -0.00025 0.00000 53 2S -0.01447 0.00014 -0.00811 -0.00032 0.00025 54 8 O 1S -0.00011 0.00000 -0.00015 0.00000 0.00000 55 2S 0.00179 -0.00003 0.00174 0.00024 0.00000 56 2PX -0.00091 0.00022 0.00022 -0.00027 0.00000 57 2PY -0.00384 0.00076 -0.00369 0.00081 0.00000 58 2PZ 0.00026 -0.00065 -0.00123 -0.00030 0.00000 59 3S 0.00994 0.00081 0.01251 -0.00263 -0.00007 60 3PX -0.00454 -0.00090 0.00155 -0.00161 -0.00002 61 3PY -0.01573 0.00239 -0.00902 0.00202 -0.00008 62 3PZ 0.00163 -0.00236 -0.00410 -0.00234 0.00003 63 4XX 0.00006 -0.00008 -0.00029 0.00017 0.00000 64 4YY -0.00052 0.00001 -0.00050 0.00017 0.00000 65 4ZZ -0.00009 0.00001 -0.00017 -0.00001 0.00000 66 4XY -0.00003 0.00001 0.00008 0.00000 0.00000 67 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 68 4YZ 0.00002 0.00002 0.00002 0.00000 0.00000 69 9 O 1S 0.00140 0.00015 -0.00027 0.00046 -0.00005 70 2S -0.02076 -0.00320 0.00297 -0.00553 0.00122 71 2PX 0.00352 0.00072 0.00077 0.00342 -0.00088 72 2PY 0.00283 -0.00019 0.00426 0.00014 0.00085 73 2PZ 0.00489 0.00827 0.00120 -0.00135 0.00372 74 3S -0.07407 -0.00233 0.00192 -0.01533 0.00219 75 3PX 0.00039 -0.00159 0.00003 0.00086 -0.00184 76 3PY 0.00740 -0.00022 0.01113 0.00033 0.00134 77 3PZ 0.01055 0.01079 0.00224 -0.00696 0.00621 78 4XX 0.00210 -0.00121 0.00054 0.00143 -0.00006 79 4YY 0.00074 -0.00008 -0.00021 0.00025 0.00008 80 4ZZ 0.00085 0.00115 0.00016 -0.00054 0.00000 81 4XY 0.00020 0.00001 0.00018 0.00008 -0.00004 82 4XZ 0.00037 0.00001 0.00003 0.00007 0.00002 83 4YZ 0.00012 0.00022 0.00010 0.00000 0.00016 84 10 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 85 2S -0.00024 -0.00010 -0.00005 -0.00043 0.00000 86 2PX 0.00004 0.00005 -0.00010 0.00012 0.00000 87 2PY -0.00004 -0.00015 0.00004 -0.00004 0.00000 88 2PZ -0.00059 -0.00013 -0.00024 -0.00072 0.00000 89 3S -0.00268 -0.00137 -0.00050 -0.00322 0.00000 90 3PX 0.00037 0.00004 -0.00040 0.00075 0.00000 91 3PY -0.00024 -0.00058 0.00001 -0.00050 -0.00001 92 3PZ -0.00262 -0.00078 -0.00031 -0.00238 0.00001 93 4XX 0.00001 0.00001 0.00000 0.00003 0.00000 94 4YY 0.00000 -0.00001 0.00001 -0.00001 0.00000 95 4ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00000 0.00001 0.00001 0.00000 98 4YZ 0.00001 -0.00001 0.00000 0.00002 0.00000 99 11 C 1S 0.00001 0.00002 0.00000 0.00005 0.00000 100 2S 0.00000 -0.00065 -0.00002 -0.00059 0.00000 101 2PX -0.00012 -0.00024 -0.00001 -0.00055 0.00000 102 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00057 -0.00174 -0.00006 -0.00025 0.00000 104 3S 0.00094 -0.00095 -0.00009 0.00054 0.00005 105 3PX -0.00059 -0.00009 -0.00003 -0.00035 0.00004 106 3PY 0.00000 0.00002 0.00020 0.00004 0.00000 107 3PZ 0.00071 -0.00303 -0.00012 -0.00107 -0.00019 108 4XX 0.00000 -0.00002 0.00000 -0.00009 0.00000 109 4YY -0.00003 -0.00004 0.00000 -0.00008 0.00000 110 4ZZ 0.00008 0.00019 0.00000 0.00027 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00002 0.00007 0.00000 0.00018 0.00000 113 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 114 12 C 1S 0.00026 0.00004 0.00000 0.00006 0.00000 115 2S -0.00044 -0.00086 -0.00060 0.00096 0.00008 116 2PX 0.00421 0.00891 0.00144 0.01020 0.00019 117 2PY 0.00165 0.00223 0.00048 0.00112 0.00005 118 2PZ -0.00084 0.00760 0.00107 0.00028 0.00018 119 3S 0.00288 0.00414 0.00013 0.00489 0.00097 120 3PX 0.00395 0.00967 0.00211 0.01514 0.00079 121 3PY 0.00266 0.00332 -0.00029 0.00191 0.00036 122 3PZ 0.00242 0.01446 0.00219 -0.00263 0.00083 123 4XX 0.00053 0.00058 0.00019 0.00044 -0.00001 124 4YY -0.00030 -0.00029 0.00001 -0.00011 0.00000 125 4ZZ 0.00002 0.00012 -0.00006 -0.00003 0.00000 126 4XY 0.00006 0.00007 0.00001 0.00009 0.00000 127 4XZ 0.00020 0.00030 0.00010 0.00003 -0.00001 128 4YZ 0.00000 0.00007 0.00000 0.00000 0.00000 129 13 C 1S 0.00002 0.00009 0.00000 0.00000 0.00000 130 2S -0.00048 -0.00106 0.00000 -0.00014 0.00000 131 2PX -0.00262 -0.00088 0.00000 -0.00047 0.00005 132 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 133 2PZ -0.00017 0.00001 0.00000 -0.00013 0.00000 134 3S -0.00106 -0.00163 0.00000 -0.00012 -0.00007 135 3PX -0.01259 -0.00537 -0.00001 -0.00116 0.00049 136 3PY 0.00000 0.00001 -0.00011 0.00000 0.00000 137 3PZ -0.00088 -0.00031 0.00000 0.00099 0.00008 138 4XX 0.00012 0.00058 0.00000 0.00007 0.00000 139 4YY -0.00004 -0.00013 0.00000 -0.00001 0.00000 140 4ZZ 0.00000 -0.00015 0.00000 -0.00001 0.00000 141 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 142 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 145 2S -0.00016 -0.00037 -0.00005 -0.00002 0.00000 146 2PX -0.00112 -0.00273 0.00087 -0.00031 0.00000 147 2PY -0.00012 -0.00029 0.00001 -0.00005 0.00000 148 2PZ -0.00009 -0.00024 0.00008 0.00038 0.00000 149 3S -0.00180 -0.00277 0.00000 -0.00046 -0.00001 150 3PX -0.00690 -0.01054 0.00395 -0.00166 0.00004 151 3PY -0.00140 -0.00186 -0.00003 -0.00023 -0.00001 152 3PZ -0.00056 -0.00111 0.00035 0.00224 0.00000 153 4XX 0.00001 0.00002 -0.00001 0.00000 0.00000 154 4YY 0.00001 -0.00001 0.00001 0.00000 0.00000 155 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 156 4XY -0.00002 0.00002 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00002 -0.00001 0.00000 0.00000 160 2S -0.00040 -0.00049 -0.00012 -0.00036 0.00000 161 2PX -0.00020 -0.00020 -0.00030 -0.00039 0.00000 162 2PY -0.00091 -0.00027 -0.00069 -0.00021 0.00000 163 2PZ 0.00021 -0.00038 0.00026 0.00001 0.00000 164 3S -0.00050 -0.00053 -0.00125 0.00024 -0.00001 165 3PX -0.00097 -0.00112 -0.00018 -0.00219 -0.00003 166 3PY -0.00001 0.00119 -0.00085 0.00119 0.00001 167 3PZ 0.00042 -0.00113 -0.00026 -0.00010 -0.00001 168 4XX 0.00006 0.00010 -0.00010 0.00011 0.00000 169 4YY 0.00004 -0.00002 0.00006 -0.00001 0.00000 170 4ZZ -0.00005 -0.00005 0.00001 -0.00003 0.00000 171 4XY 0.00000 0.00002 0.00000 0.00001 0.00000 172 4XZ 0.00001 0.00002 -0.00001 0.00000 0.00000 173 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 174 16 H 1S 0.00002 0.00001 -0.00004 0.00006 0.00000 175 2S 0.00058 0.00010 0.00011 0.00047 0.00000 176 17 H 1S 0.00000 0.00005 0.00000 0.00004 0.00000 177 2S 0.00009 0.00112 0.00010 0.00108 0.00000 178 18 H 1S -0.00101 -0.00090 0.00043 -0.00029 0.00000 179 2S -0.00559 -0.00369 0.00128 -0.00190 -0.00005 180 19 H 1S 0.00002 0.00003 -0.00001 -0.00003 0.00000 181 2S 0.00054 0.00074 -0.00001 -0.00030 0.00000 182 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 183 2S -0.00008 0.00013 -0.00007 0.00003 0.00000 184 21 H 1S 0.00003 -0.00001 0.00006 0.00000 0.00000 185 2S 0.00069 0.00007 0.00084 0.00009 0.00000 186 22 H 1S -0.00014 -0.00012 -0.00005 -0.00093 0.00000 187 2S -0.00181 -0.00059 -0.00015 -0.00687 -0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00015 0.00000 0.00004 0.00017 0.00000 26 27 28 29 30 26 4YY 0.00121 27 4ZZ -0.00008 0.00151 28 4XY 0.00000 0.00000 0.00141 29 4XZ 0.00000 0.00000 0.00000 0.00146 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 31 3 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 32 2S 0.00347 -0.00060 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00188 0.00000 0.00000 34 2PY 0.00307 -0.00128 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 36 3S 0.00356 -0.00192 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00103 0.00000 0.00000 38 3PY 0.00124 -0.00095 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00116 40 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00001 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00004 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 -0.00020 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00004 0.00000 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00012 -0.00001 -0.00003 0.00000 50 6 H 1S 0.00020 0.00152 0.00051 0.00025 0.00407 51 2S 0.00017 0.00252 0.00011 0.00004 0.00070 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 53 2S -0.00030 0.00023 0.00000 0.00001 0.00019 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 57 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 58 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 59 3S 0.00012 0.00003 0.00002 -0.00002 0.00000 60 3PX 0.00009 0.00007 0.00007 0.00000 0.00006 61 3PY 0.00034 0.00001 0.00014 -0.00004 0.00009 62 3PZ 0.00005 -0.00003 0.00005 0.00000 -0.00001 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 -0.00004 -0.00007 -0.00003 70 2S -0.00017 0.00011 0.00084 0.00144 0.00052 71 2PX -0.00043 0.00147 0.00039 0.00277 0.00103 72 2PY 0.00014 0.00022 0.00020 0.00106 0.00012 73 2PZ -0.00029 -0.00052 0.00114 0.00020 0.00000 74 3S -0.00014 0.00021 0.00097 0.00105 0.00085 75 3PX -0.00137 0.00375 0.00003 0.00095 0.00066 76 3PY -0.00053 0.00047 0.00067 0.00076 0.00039 77 3PZ -0.00097 -0.00188 0.00070 0.00000 0.00001 78 4XX -0.00001 0.00006 0.00002 0.00003 -0.00002 79 4YY -0.00003 0.00002 0.00002 0.00008 0.00001 80 4ZZ 0.00001 -0.00001 0.00000 -0.00002 -0.00001 81 4XY 0.00001 0.00004 0.00000 0.00013 -0.00003 82 4XZ -0.00002 -0.00001 0.00003 0.00005 0.00000 83 4YZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00002 0.00000 -0.00001 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 92 3PZ -0.00002 0.00002 0.00000 -0.00001 -0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 104 3S -0.00003 0.00003 0.00000 0.00003 0.00000 105 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 107 3PZ 0.00000 0.00027 0.00000 0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 -0.00001 0.00002 0.00006 0.00002 116 2PX -0.00003 -0.00004 0.00005 0.00019 0.00003 117 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 118 2PZ -0.00001 -0.00003 0.00003 0.00003 0.00001 119 3S -0.00023 -0.00039 0.00001 0.00013 0.00002 120 3PX -0.00021 -0.00022 0.00007 0.00027 0.00012 121 3PY -0.00006 -0.00018 0.00006 0.00005 0.00001 122 3PZ -0.00018 -0.00020 0.00006 0.00002 0.00000 123 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00002 0.00003 0.00000 0.00001 0.00000 135 3PX -0.00008 0.00000 0.00000 0.00003 0.00000 136 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 137 3PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00001 0.00001 0.00000 -0.00001 0.00000 150 3PX -0.00005 0.00004 -0.00002 -0.00001 -0.00001 151 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00003 -0.00001 0.00001 0.00001 0.00002 165 3PX 0.00001 0.00001 0.00008 -0.00002 0.00008 166 3PY 0.00002 -0.00003 0.00004 0.00002 0.00003 167 3PZ 0.00001 0.00000 0.00006 0.00000 0.00001 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00010 -0.00003 0.00001 -0.00001 0.00002 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00003 0.00009 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05308 32 2S -0.01377 0.33270 33 2PX 0.00000 0.00000 0.34244 34 2PY 0.00000 0.00000 0.00000 0.42492 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38144 36 3S -0.03365 0.22867 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09264 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06604 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09838 40 4XX -0.00093 -0.00908 0.00000 0.00000 0.00000 41 4YY -0.00141 0.00065 0.00000 0.00000 0.00000 42 4ZZ -0.00117 -0.00410 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00014 0.00067 0.00002 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00010 0.00012 0.00000 0.00043 50 6 H 1S 0.00000 -0.00015 0.00000 -0.00039 -0.00002 51 2S 0.00021 -0.00327 -0.00019 -0.00528 -0.00050 52 7 H 1S -0.00241 0.03866 0.00589 0.04489 0.04991 53 2S -0.00196 0.02213 0.00208 0.02489 0.03000 54 8 O 1S 0.00000 -0.00005 -0.00042 -0.00005 -0.00025 55 2S -0.00002 0.00084 0.00766 0.00143 0.00479 56 2PX -0.00020 0.01073 0.01587 0.00598 0.01760 57 2PY -0.00004 0.00219 0.00589 -0.00059 0.00303 58 2PZ -0.00009 0.00440 0.01807 0.00283 0.00262 59 3S 0.00082 -0.00807 0.01396 -0.00376 0.00648 60 3PX -0.00191 0.02092 0.01157 0.00724 0.01851 61 3PY -0.00069 0.00641 0.00954 -0.00353 0.00510 62 3PZ -0.00088 0.00728 0.02018 0.00356 -0.00177 63 4XX -0.00008 0.00110 -0.00095 0.00092 0.00145 64 4YY -0.00001 0.00015 0.00052 0.00000 0.00034 65 4ZZ -0.00002 0.00016 0.00037 0.00044 -0.00042 66 4XY -0.00007 0.00081 0.00082 0.00016 0.00106 67 4XZ -0.00013 0.00128 0.00069 0.00037 -0.00007 68 4YZ -0.00003 0.00036 0.00119 0.00014 0.00007 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 71 2PX 0.00000 -0.00004 0.00007 -0.00011 -0.00005 72 2PY 0.00000 -0.00014 -0.00008 -0.00028 -0.00004 73 2PZ 0.00000 0.00000 -0.00005 -0.00011 0.00002 74 3S -0.00001 -0.00022 -0.00039 0.00117 -0.00121 75 3PX 0.00004 -0.00092 0.00062 -0.00116 -0.00104 76 3PY 0.00011 -0.00316 -0.00106 -0.00315 -0.00071 77 3PZ 0.00000 0.00003 -0.00088 -0.00165 -0.00016 78 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 79 4YY 0.00000 -0.00002 -0.00001 -0.00004 0.00001 80 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 81 4XY 0.00000 0.00002 0.00002 0.00009 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 0.00001 0.00001 0.00005 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 -0.00001 0.00000 -0.00003 86 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00008 89 3S 0.00001 -0.00022 -0.00016 0.00000 -0.00018 90 3PX 0.00002 -0.00023 -0.00014 -0.00001 0.00026 91 3PY 0.00000 0.00000 0.00001 0.00008 0.00002 92 3PZ 0.00003 -0.00061 -0.00031 0.00001 -0.00124 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 104 3S 0.00000 -0.00010 -0.00026 -0.00009 -0.00039 105 3PX 0.00000 0.00002 0.00006 -0.00003 0.00010 106 3PY 0.00000 0.00003 -0.00009 0.00001 -0.00020 107 3PZ 0.00000 -0.00006 -0.00035 -0.00002 -0.00037 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 116 2PX 0.00000 -0.00001 0.00000 -0.00003 -0.00001 117 2PY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 118 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 119 3S 0.00000 -0.00014 0.00019 -0.00020 -0.00005 120 3PX 0.00001 -0.00023 -0.00038 -0.00072 -0.00050 121 3PY -0.00001 -0.00008 0.00076 -0.00006 0.00028 122 3PZ 0.00001 -0.00015 -0.00006 -0.00054 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 131 2PX 0.00000 -0.00001 -0.00008 0.00000 -0.00001 132 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 3S 0.00000 0.00002 -0.00080 0.00003 -0.00005 135 3PX 0.00004 -0.00072 -0.00360 0.00026 -0.00035 136 3PY 0.00001 -0.00011 -0.00061 -0.00001 -0.00003 137 3PZ 0.00000 -0.00008 -0.00027 0.00004 0.00032 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 -0.00001 -0.00007 0.00000 0.00000 146 2PX 0.00000 -0.00008 -0.00020 0.00000 -0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 149 3S 0.00003 -0.00075 0.00008 0.00000 -0.00009 150 3PX 0.00014 -0.00283 -0.00272 0.00000 -0.00027 151 3PY 0.00000 0.00000 0.00000 -0.00011 0.00000 152 3PZ 0.00001 -0.00009 -0.00030 0.00000 -0.00006 153 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00022 0.00019 -0.00004 0.00025 161 2PX -0.00001 0.00045 0.00410 0.00045 0.00285 162 2PY 0.00000 0.00006 0.00073 -0.00002 0.00032 163 2PZ 0.00000 0.00014 0.00179 0.00011 0.00071 164 3S 0.00007 0.00035 0.00123 0.00003 0.00305 165 3PX 0.00007 -0.00045 0.00902 0.00101 0.00850 166 3PY -0.00004 0.00083 0.00164 -0.00014 0.00147 167 3PZ -0.00012 0.00142 0.00727 0.00103 0.00052 168 4XX 0.00000 0.00007 0.00014 0.00006 0.00010 169 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00002 0.00001 -0.00001 171 4XY 0.00000 0.00001 0.00007 0.00000 0.00004 172 4XZ 0.00000 0.00007 0.00022 0.00005 0.00004 173 4YZ 0.00000 0.00001 0.00003 0.00000 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00001 -0.00016 -0.00008 -0.00003 -0.00157 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00001 0.00000 0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00002 0.00001 0.00007 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00001 0.00020 0.00001 -0.00002 184 21 H 1S 0.00000 -0.00001 -0.00003 -0.00003 0.00000 185 2S 0.00002 -0.00029 -0.00105 -0.00093 -0.00033 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00000 0.00004 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00006 0.00000 0.00011 36 37 38 39 40 36 3S 0.32943 37 3PX 0.00000 0.10161 38 3PY 0.00000 0.00000 0.05235 39 3PZ 0.00000 0.00000 0.00000 0.10251 40 4XX -0.00729 0.00000 0.00000 0.00000 0.00284 41 4YY 0.00119 0.00000 0.00000 0.00000 -0.00031 42 4ZZ -0.00279 0.00000 0.00000 0.00000 -0.00014 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 H 1S 0.00005 0.00023 0.00000 0.00002 0.00000 47 2S -0.00050 0.00265 0.00036 -0.00054 -0.00010 48 5 H 1S 0.00018 0.00017 -0.00007 0.00017 0.00000 49 2S 0.00203 0.00046 -0.00046 0.00217 0.00008 50 6 H 1S -0.00361 0.00010 -0.00422 -0.00024 0.00000 51 2S -0.01448 0.00014 -0.00811 -0.00032 0.00025 52 7 H 1S 0.05419 0.00196 0.01351 0.02315 -0.00151 53 2S 0.03686 -0.00090 0.00986 0.02399 -0.00284 54 8 O 1S 0.00140 0.00015 -0.00027 0.00046 -0.00005 55 2S -0.02075 -0.00319 0.00297 -0.00553 0.00122 56 2PX 0.00352 0.00071 0.00077 0.00342 -0.00088 57 2PY 0.00283 -0.00019 0.00425 0.00014 0.00085 58 2PZ 0.00488 0.00827 0.00120 -0.00135 0.00372 59 3S -0.07407 -0.00233 0.00192 -0.01532 0.00219 60 3PX 0.00039 -0.00159 0.00003 0.00086 -0.00184 61 3PY 0.00740 -0.00022 0.01112 0.00033 0.00134 62 3PZ 0.01055 0.01080 0.00225 -0.00696 0.00621 63 4XX 0.00209 -0.00121 0.00054 0.00143 -0.00006 64 4YY 0.00074 -0.00008 -0.00021 0.00025 0.00008 65 4ZZ 0.00085 0.00115 0.00016 -0.00054 0.00000 66 4XY 0.00020 0.00001 0.00018 0.00008 -0.00005 67 4XZ 0.00037 0.00001 0.00003 0.00007 0.00002 68 4YZ 0.00012 0.00022 0.00010 0.00000 0.00016 69 9 O 1S -0.00011 0.00000 -0.00015 0.00000 0.00000 70 2S 0.00179 -0.00003 0.00174 0.00025 0.00000 71 2PX -0.00092 0.00022 0.00022 -0.00027 0.00000 72 2PY -0.00384 0.00076 -0.00369 0.00081 0.00000 73 2PZ 0.00026 -0.00065 -0.00124 -0.00030 0.00000 74 3S 0.00995 0.00081 0.01252 -0.00262 -0.00007 75 3PX -0.00454 -0.00090 0.00155 -0.00161 -0.00002 76 3PY -0.01573 0.00238 -0.00901 0.00201 -0.00008 77 3PZ 0.00163 -0.00236 -0.00411 -0.00234 0.00003 78 4XX 0.00006 -0.00008 -0.00029 0.00017 0.00000 79 4YY -0.00052 0.00001 -0.00050 0.00017 0.00000 80 4ZZ -0.00009 0.00001 -0.00017 -0.00001 0.00000 81 4XY -0.00003 0.00001 0.00008 0.00000 0.00000 82 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 83 4YZ 0.00002 0.00002 0.00002 0.00000 0.00000 84 10 C 1S 0.00001 0.00002 0.00000 0.00005 0.00000 85 2S 0.00000 -0.00066 -0.00003 -0.00059 0.00000 86 2PX -0.00012 -0.00024 -0.00001 -0.00055 0.00000 87 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00057 -0.00174 -0.00007 -0.00024 0.00000 89 3S 0.00094 -0.00096 -0.00009 0.00053 0.00005 90 3PX -0.00059 -0.00009 -0.00003 -0.00035 0.00004 91 3PY 0.00000 0.00002 0.00020 0.00004 0.00000 92 3PZ 0.00071 -0.00303 -0.00013 -0.00107 -0.00019 93 4XX 0.00000 -0.00002 0.00000 -0.00009 0.00000 94 4YY -0.00003 -0.00004 0.00000 -0.00008 0.00000 95 4ZZ 0.00008 0.00019 0.00000 0.00027 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00002 0.00007 0.00000 0.00017 0.00000 98 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 99 11 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 100 2S -0.00024 -0.00010 -0.00005 -0.00043 0.00000 101 2PX 0.00004 0.00005 -0.00010 0.00012 0.00000 102 2PY -0.00004 -0.00015 0.00003 -0.00004 0.00000 103 2PZ -0.00059 -0.00013 -0.00024 -0.00072 0.00000 104 3S -0.00268 -0.00137 -0.00050 -0.00322 0.00000 105 3PX 0.00037 0.00004 -0.00040 0.00075 0.00000 106 3PY -0.00023 -0.00058 0.00001 -0.00050 -0.00001 107 3PZ -0.00263 -0.00078 -0.00031 -0.00238 0.00001 108 4XX 0.00001 0.00001 0.00000 0.00003 0.00000 109 4YY 0.00000 -0.00001 0.00001 -0.00001 0.00000 110 4ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00001 0.00000 0.00001 0.00001 0.00000 113 4YZ 0.00001 -0.00001 0.00000 0.00002 0.00000 114 12 C 1S 0.00000 0.00002 -0.00001 0.00000 0.00000 115 2S -0.00040 -0.00049 -0.00012 -0.00036 0.00000 116 2PX -0.00020 -0.00020 -0.00030 -0.00039 0.00000 117 2PY -0.00091 -0.00027 -0.00069 -0.00021 0.00000 118 2PZ 0.00021 -0.00038 0.00026 0.00001 0.00000 119 3S -0.00050 -0.00052 -0.00125 0.00024 -0.00001 120 3PX -0.00097 -0.00112 -0.00018 -0.00219 -0.00003 121 3PY -0.00001 0.00119 -0.00085 0.00119 0.00001 122 3PZ 0.00042 -0.00113 -0.00026 -0.00010 -0.00001 123 4XX 0.00006 0.00010 -0.00010 0.00011 0.00000 124 4YY 0.00004 -0.00002 0.00006 -0.00001 0.00000 125 4ZZ -0.00005 -0.00005 0.00001 -0.00003 0.00000 126 4XY 0.00000 0.00002 0.00000 0.00001 0.00000 127 4XZ 0.00001 0.00002 -0.00001 0.00000 0.00000 128 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 130 2S -0.00016 -0.00037 -0.00005 -0.00002 0.00000 131 2PX -0.00111 -0.00272 0.00087 -0.00031 0.00000 132 2PY -0.00012 -0.00029 0.00001 -0.00005 0.00000 133 2PZ -0.00009 -0.00024 0.00008 0.00038 0.00000 134 3S -0.00180 -0.00277 0.00000 -0.00046 -0.00001 135 3PX -0.00690 -0.01054 0.00395 -0.00166 0.00004 136 3PY -0.00140 -0.00186 -0.00003 -0.00023 -0.00001 137 3PZ -0.00056 -0.00111 0.00035 0.00224 0.00000 138 4XX 0.00001 0.00002 -0.00001 0.00000 0.00000 139 4YY 0.00001 -0.00001 0.00001 0.00000 0.00000 140 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 141 4XY -0.00002 0.00002 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00002 0.00009 0.00000 0.00000 0.00000 145 2S -0.00048 -0.00106 0.00000 -0.00014 0.00000 146 2PX -0.00263 -0.00088 0.00000 -0.00047 0.00005 147 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 148 2PZ -0.00017 0.00001 0.00000 -0.00013 0.00000 149 3S -0.00106 -0.00163 0.00000 -0.00012 -0.00007 150 3PX -0.01259 -0.00537 -0.00001 -0.00116 0.00049 151 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 152 3PZ -0.00088 -0.00031 0.00000 0.00099 0.00008 153 4XX 0.00012 0.00058 0.00000 0.00007 0.00000 154 4YY -0.00004 -0.00013 0.00000 -0.00001 0.00000 155 4ZZ 0.00000 -0.00015 0.00000 -0.00001 0.00000 156 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 157 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00026 0.00004 0.00000 0.00006 0.00000 160 2S -0.00044 -0.00086 -0.00060 0.00096 0.00008 161 2PX 0.00421 0.00892 0.00145 0.01019 0.00019 162 2PY 0.00166 0.00223 0.00048 0.00112 0.00005 163 2PZ -0.00085 0.00760 0.00107 0.00027 0.00018 164 3S 0.00288 0.00414 0.00013 0.00489 0.00098 165 3PX 0.00395 0.00969 0.00211 0.01513 0.00079 166 3PY 0.00267 0.00332 -0.00029 0.00191 0.00036 167 3PZ 0.00241 0.01445 0.00219 -0.00264 0.00083 168 4XX 0.00053 0.00058 0.00019 0.00044 -0.00001 169 4YY -0.00030 -0.00029 0.00001 -0.00011 0.00000 170 4ZZ 0.00002 0.00012 -0.00006 -0.00003 0.00000 171 4XY 0.00006 0.00008 0.00001 0.00009 0.00000 172 4XZ 0.00020 0.00030 0.00010 0.00003 -0.00001 173 4YZ 0.00000 0.00007 0.00000 0.00000 0.00000 174 16 H 1S -0.00014 -0.00012 -0.00005 -0.00093 0.00000 175 2S -0.00181 -0.00059 -0.00015 -0.00687 -0.00007 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00015 0.00000 0.00004 0.00017 0.00000 178 18 H 1S 0.00003 -0.00001 0.00006 0.00000 0.00000 179 2S 0.00069 0.00007 0.00084 0.00009 0.00000 180 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 181 2S -0.00008 0.00013 -0.00007 0.00003 0.00000 182 20 H 1S 0.00002 0.00003 -0.00001 -0.00003 0.00000 183 2S 0.00054 0.00074 -0.00001 -0.00030 0.00000 184 21 H 1S -0.00101 -0.00090 0.00043 -0.00029 0.00000 185 2S -0.00560 -0.00370 0.00128 -0.00189 -0.00005 186 22 H 1S 0.00002 0.00001 -0.00004 0.00006 0.00000 187 2S 0.00058 0.00010 0.00011 0.00047 0.00000 188 23 H 1S 0.00000 0.00005 0.00000 0.00004 0.00000 189 2S 0.00009 0.00112 0.00010 0.00108 0.00000 41 42 43 44 45 41 4YY 0.00121 42 4ZZ -0.00008 0.00151 43 4XY 0.00000 0.00000 0.00141 44 4XZ 0.00000 0.00000 0.00000 0.00146 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00004 0.00000 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00012 -0.00001 -0.00003 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 51 2S -0.00030 0.00023 0.00000 0.00001 0.00019 52 7 H 1S 0.00020 0.00153 0.00051 0.00025 0.00407 53 2S 0.00016 0.00253 0.00011 0.00004 0.00070 54 8 O 1S 0.00000 0.00000 -0.00004 -0.00007 -0.00003 55 2S -0.00017 0.00011 0.00084 0.00144 0.00052 56 2PX -0.00043 0.00147 0.00039 0.00277 0.00104 57 2PY 0.00014 0.00022 0.00020 0.00106 0.00012 58 2PZ -0.00029 -0.00052 0.00114 0.00020 0.00000 59 3S -0.00013 0.00021 0.00097 0.00105 0.00085 60 3PX -0.00137 0.00375 0.00003 0.00095 0.00066 61 3PY -0.00053 0.00047 0.00067 0.00076 0.00039 62 3PZ -0.00097 -0.00188 0.00070 0.00000 0.00001 63 4XX -0.00001 0.00006 0.00002 0.00003 -0.00002 64 4YY -0.00003 0.00002 0.00001 0.00008 0.00001 65 4ZZ 0.00001 -0.00001 0.00000 -0.00002 -0.00001 66 4XY 0.00001 0.00004 0.00000 0.00013 -0.00003 67 4XZ -0.00002 -0.00001 0.00003 0.00005 0.00000 68 4YZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 69 9 O 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 0.00001 0.00000 0.00001 0.00000 0.00001 72 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 73 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 3S 0.00012 0.00003 0.00002 -0.00002 0.00000 75 3PX 0.00009 0.00007 0.00007 0.00000 0.00006 76 3PY 0.00034 0.00001 0.00014 -0.00004 0.00009 77 3PZ 0.00005 -0.00003 0.00005 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 89 3S -0.00003 0.00003 0.00000 0.00003 0.00000 90 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 3PZ 0.00000 0.00027 0.00000 0.00002 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00002 0.00000 -0.00001 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 107 3PZ -0.00002 0.00002 0.00000 -0.00001 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00003 -0.00001 0.00001 0.00001 0.00002 120 3PX 0.00001 0.00001 0.00008 -0.00002 0.00008 121 3PY 0.00002 -0.00003 0.00004 0.00002 0.00003 122 3PZ 0.00001 0.00000 0.00006 0.00000 0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00001 0.00001 0.00000 -0.00001 0.00000 135 3PX -0.00005 0.00004 -0.00002 -0.00001 -0.00001 136 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00002 0.00003 0.00000 0.00001 0.00000 150 3PX -0.00008 0.00000 0.00000 0.00003 0.00000 151 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 152 3PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S -0.00001 -0.00001 0.00002 0.00006 0.00002 161 2PX -0.00003 -0.00004 0.00005 0.00019 0.00003 162 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 163 2PZ -0.00001 -0.00003 0.00003 0.00003 0.00001 164 3S -0.00023 -0.00039 0.00001 0.00013 0.00002 165 3PX -0.00021 -0.00023 0.00007 0.00027 0.00012 166 3PY -0.00006 -0.00018 0.00006 0.00005 0.00001 167 3PZ -0.00018 -0.00020 0.00006 0.00002 0.00000 168 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00003 0.00009 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00010 -0.00003 0.00001 -0.00001 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22294 47 2S 0.11287 0.16172 48 5 H 1S -0.00058 -0.00997 0.22259 49 2S -0.01097 -0.04053 0.11684 0.18516 50 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.21684 51 2S 0.00000 0.00011 -0.00001 -0.00035 0.10232 52 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 53 2S 0.00000 0.00011 -0.00001 -0.00035 -0.00016 54 8 O 1S 0.00000 0.00004 0.00000 0.00006 0.00000 55 2S -0.00005 -0.00092 -0.00004 -0.00079 0.00000 56 2PX -0.00022 -0.00553 0.00002 0.00100 0.00000 57 2PY -0.00004 -0.00111 -0.00004 -0.00101 0.00000 58 2PZ 0.00001 0.00047 -0.00022 -0.00699 0.00000 59 3S -0.00143 -0.00054 -0.00192 -0.00675 0.00001 60 3PX -0.00530 -0.02217 0.00067 0.00496 0.00001 61 3PY -0.00047 -0.00293 -0.00077 -0.00371 0.00003 62 3PZ 0.00039 0.00216 -0.00539 -0.02732 0.00001 63 4XX 0.00009 0.00062 0.00000 -0.00015 0.00000 64 4YY 0.00000 -0.00031 0.00000 -0.00015 0.00000 65 4ZZ -0.00001 -0.00025 0.00008 0.00077 0.00000 66 4XY 0.00003 -0.00010 0.00000 0.00002 0.00000 67 4XZ 0.00000 0.00000 0.00002 0.00005 0.00000 68 4YZ 0.00000 0.00001 0.00002 -0.00014 0.00000 69 9 O 1S 0.00000 0.00004 0.00000 0.00006 0.00000 70 2S -0.00005 -0.00092 -0.00004 -0.00079 -0.00007 71 2PX -0.00022 -0.00552 0.00002 0.00100 -0.00003 72 2PY -0.00004 -0.00111 -0.00004 -0.00101 -0.00001 73 2PZ 0.00001 0.00047 -0.00022 -0.00699 -0.00016 74 3S -0.00144 -0.00054 -0.00192 -0.00674 -0.00325 75 3PX -0.00530 -0.02216 0.00067 0.00496 -0.00006 76 3PY -0.00047 -0.00294 -0.00077 -0.00371 -0.00013 77 3PZ 0.00039 0.00216 -0.00539 -0.02732 -0.00319 78 4XX 0.00009 0.00062 0.00000 -0.00015 0.00003 79 4YY 0.00000 -0.00031 0.00000 -0.00015 0.00000 80 4ZZ -0.00001 -0.00025 0.00008 0.00077 0.00008 81 4XY 0.00003 -0.00010 0.00000 0.00002 0.00001 82 4XZ 0.00000 0.00000 0.00002 0.00005 0.00007 83 4YZ 0.00000 0.00001 0.00002 -0.00014 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00001 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00024 0.00000 87 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00002 -0.00010 -0.00053 0.00000 90 3PX 0.00000 0.00001 -0.00009 0.00120 0.00000 91 3PY 0.00000 0.00001 0.00000 -0.00019 0.00000 92 3PZ 0.00000 0.00004 0.00000 0.00001 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00001 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00024 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00002 -0.00010 -0.00053 -0.00001 105 3PX 0.00000 0.00001 -0.00009 0.00120 -0.00003 106 3PY 0.00000 0.00001 0.00000 -0.00019 0.00001 107 3PZ 0.00000 0.00004 0.00000 0.00001 0.00007 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 116 2PX 0.00000 0.00000 0.00000 0.00004 -0.00009 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00012 119 3S 0.00000 -0.00005 0.00001 0.00050 -0.00131 120 3PX 0.00000 -0.00005 0.00001 0.00026 -0.00214 121 3PY 0.00000 -0.00003 0.00001 0.00032 0.00004 122 3PZ 0.00000 0.00000 -0.00001 -0.00023 -0.00123 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3S 0.00000 0.00000 0.00000 -0.00002 -0.00013 135 3PX 0.00000 0.00001 0.00000 -0.00005 -0.00128 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 137 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00054 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.00002 0.00001 150 3PX 0.00000 0.00001 0.00000 -0.00005 0.00004 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 3S 0.00000 -0.00005 0.00001 0.00049 0.00001 165 3PX 0.00000 -0.00005 0.00001 0.00026 0.00004 166 3PY 0.00000 -0.00003 0.00001 0.00032 0.00000 167 3PZ 0.00000 0.00000 -0.00001 -0.00023 0.00004 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00001 -0.00001 0.00041 0.00000 175 2S 0.00001 0.00030 -0.00041 -0.00163 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00004 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2S 0.00000 0.00000 0.00000 0.00001 -0.00034 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00001 0.00000 186 22 H 1S 0.00000 0.00001 -0.00001 0.00041 0.00000 187 2S 0.00001 0.00030 -0.00041 -0.00163 0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00004 0.00000 51 52 53 54 55 51 2S 0.12977 52 7 H 1S -0.00016 0.21684 53 2S -0.00072 0.10232 0.12978 54 8 O 1S 0.00000 0.00000 0.00016 2.07618 55 2S 0.00003 -0.00007 -0.00236 -0.04171 0.50284 56 2PX 0.00007 -0.00003 -0.00051 0.00000 0.00000 57 2PY 0.00012 -0.00001 -0.00015 0.00000 0.00000 58 2PZ 0.00000 -0.00016 -0.00351 0.00000 0.00000 59 3S 0.00028 -0.00325 -0.01362 -0.04198 0.45994 60 3PX 0.00067 -0.00006 0.00098 0.00000 0.00000 61 3PY 0.00120 -0.00013 -0.00035 0.00000 0.00000 62 3PZ -0.00002 -0.00319 -0.01275 0.00000 0.00000 63 4XX 0.00000 0.00003 0.00009 -0.00051 -0.00156 64 4YY 0.00002 0.00000 0.00014 -0.00042 -0.00463 65 4ZZ -0.00001 0.00008 0.00047 -0.00045 -0.00364 66 4XY 0.00000 0.00001 0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00007 0.00008 0.00000 0.00000 68 4YZ 0.00000 0.00001 0.00005 0.00000 0.00000 69 9 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 70 2S -0.00236 0.00000 0.00003 0.00000 0.00000 71 2PX -0.00051 0.00000 0.00007 0.00000 0.00000 72 2PY -0.00015 0.00000 0.00012 0.00000 -0.00001 73 2PZ -0.00351 0.00000 0.00000 0.00000 0.00000 74 3S -0.01362 0.00001 0.00028 -0.00001 0.00035 75 3PX 0.00098 0.00001 0.00067 0.00000 0.00000 76 3PY -0.00035 0.00003 0.00120 0.00002 -0.00049 77 3PZ -0.01274 0.00001 -0.00002 0.00000 0.00000 78 4XX 0.00009 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00014 0.00000 0.00002 0.00000 0.00000 80 4ZZ 0.00047 0.00000 -0.00001 0.00000 0.00000 81 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00005 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00003 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 87 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00010 0.00000 0.00000 89 3S 0.00017 -0.00001 0.00009 0.00001 -0.00019 90 3PX -0.00001 -0.00003 -0.00016 0.00001 -0.00017 91 3PY 0.00010 0.00001 0.00004 0.00000 -0.00002 92 3PZ 0.00002 0.00007 0.00123 0.00000 -0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00003 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 103 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 104 3S 0.00009 0.00000 0.00017 0.00000 0.00001 105 3PX -0.00016 0.00000 -0.00001 0.00000 0.00000 106 3PY 0.00004 0.00000 0.00010 0.00000 0.00001 107 3PZ 0.00123 0.00000 0.00002 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 115 2S -0.00110 0.00000 0.00002 0.00000 0.00000 116 2PX -0.00183 0.00000 0.00004 0.00000 0.00000 117 2PY 0.00002 0.00000 0.00005 0.00000 0.00000 118 2PZ -0.00254 0.00000 0.00006 0.00000 0.00000 119 3S -0.00750 0.00001 0.00026 0.00000 -0.00001 120 3PX -0.00687 0.00004 0.00059 0.00000 0.00000 121 3PY 0.00017 0.00000 0.00004 0.00000 -0.00001 122 3PZ -0.00699 0.00004 0.00065 0.00000 0.00000 123 4XX 0.00007 0.00000 0.00000 0.00000 0.00000 124 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00007 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00010 0.00000 0.00000 0.00000 0.00000 131 2PX -0.00093 0.00000 0.00017 0.00000 0.00000 132 2PY 0.00006 0.00000 -0.00001 0.00000 0.00000 133 2PZ -0.00013 0.00000 0.00005 0.00000 0.00000 134 3S 0.00017 0.00001 0.00013 0.00000 0.00000 135 3PX -0.00243 0.00004 0.00134 0.00000 0.00000 136 3PY 0.00037 0.00002 0.00026 0.00000 0.00000 137 3PZ -0.00134 0.00001 0.00051 0.00000 0.00000 138 4XX -0.00007 0.00000 0.00001 0.00000 0.00000 139 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 141 4XY -0.00002 0.00000 -0.00001 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00010 0.00000 0.00000 146 2PX 0.00017 -0.00003 -0.00093 0.00000 0.00000 147 2PY -0.00001 0.00000 0.00006 0.00000 0.00000 148 2PZ 0.00005 -0.00001 -0.00013 0.00000 0.00000 149 3S 0.00013 -0.00013 0.00017 0.00000 0.00000 150 3PX 0.00135 -0.00128 -0.00244 0.00000 -0.00001 151 3PY 0.00026 0.00002 0.00037 0.00000 0.00000 152 3PZ 0.00051 -0.00054 -0.00134 0.00000 0.00000 153 4XX 0.00001 0.00000 -0.00007 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00000 156 4XY -0.00001 0.00000 -0.00002 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00007 0.00000 0.00000 160 2S 0.00002 -0.00005 -0.00110 0.00000 0.00000 161 2PX 0.00004 -0.00009 -0.00183 0.00000 0.00000 162 2PY 0.00005 0.00000 0.00002 0.00000 0.00000 163 2PZ 0.00006 -0.00012 -0.00254 0.00000 0.00000 164 3S 0.00026 -0.00131 -0.00750 0.00000 0.00011 165 3PX 0.00059 -0.00214 -0.00688 -0.00001 0.00014 166 3PY 0.00004 0.00004 0.00016 0.00000 0.00003 167 3PZ 0.00065 -0.00123 -0.00698 0.00000 -0.00004 168 4XX 0.00000 0.00001 0.00007 0.00000 0.00000 169 4YY 0.00000 0.00000 -0.00005 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 175 2S -0.00007 0.00004 0.00063 -0.00002 0.00017 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00010 0.00000 0.00001 0.00000 0.00000 178 18 H 1S -0.00032 0.00000 0.00000 0.00000 0.00000 179 2S -0.00070 0.00000 -0.00005 0.00000 0.00000 180 19 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 181 2S 0.00049 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 183 2S 0.00000 0.00001 0.00049 0.00000 0.00000 184 21 H 1S 0.00000 -0.00001 -0.00032 0.00000 0.00000 185 2S -0.00005 -0.00034 -0.00070 0.00000 0.00007 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00063 0.00000 -0.00007 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 -0.00010 0.00000 0.00000 56 57 58 59 60 56 2PX 0.64515 57 2PY 0.00000 0.65533 58 2PZ 0.00000 0.00000 0.72024 59 3S 0.00000 0.00000 0.00000 0.78072 60 3PX 0.20441 0.00000 0.00000 0.00000 0.26926 61 3PY 0.00000 0.21116 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.23677 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00300 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01288 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00581 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00035 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 72 2PY 0.00000 -0.00007 0.00000 -0.00097 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00097 0.00000 0.00634 0.00000 75 3PX 0.00008 0.00000 0.00000 0.00000 0.00091 76 3PY 0.00000 -0.00579 0.00000 -0.00444 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00026 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00003 -0.00013 86 2PX 0.00000 0.00000 0.00000 -0.00017 -0.00023 87 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 88 2PZ 0.00000 0.00000 0.00000 -0.00009 -0.00011 89 3S -0.00012 0.00003 -0.00012 -0.00145 -0.00079 90 3PX -0.00028 0.00007 -0.00055 -0.00145 -0.00143 91 3PY -0.00007 -0.00003 -0.00009 -0.00010 -0.00039 92 3PZ 0.00048 -0.00003 0.00040 -0.00026 0.00262 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00001 101 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 104 3S 0.00003 0.00000 0.00001 0.00017 0.00049 105 3PX -0.00001 -0.00003 0.00003 -0.00008 -0.00011 106 3PY -0.00002 0.00000 -0.00001 0.00004 -0.00014 107 3PZ 0.00001 0.00002 0.00000 0.00024 0.00021 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00001 -0.00001 0.00000 -0.00013 -0.00011 120 3PX 0.00001 0.00002 0.00000 -0.00002 0.00022 121 3PY -0.00003 0.00000 0.00000 -0.00017 -0.00036 122 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00004 0.00011 135 3PX 0.00002 0.00000 0.00000 0.00014 0.00056 136 3PY 0.00000 0.00000 0.00000 0.00002 0.00009 137 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00001 146 2PX 0.00000 0.00000 0.00000 0.00001 0.00002 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 0.00000 0.00000 0.00003 0.00019 150 3PX 0.00002 -0.00001 -0.00001 0.00041 0.00052 151 3PY 0.00001 0.00000 0.00000 0.00004 0.00010 152 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00001 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 160 2S 0.00000 0.00000 0.00000 -0.00007 -0.00036 161 2PX -0.00003 0.00000 0.00000 -0.00036 -0.00226 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 163 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00008 164 3S -0.00084 -0.00004 -0.00015 -0.00028 -0.00631 165 3PX -0.00150 0.00006 -0.00012 0.00055 -0.00805 166 3PY -0.00011 0.00001 -0.00002 0.00010 -0.00061 167 3PZ -0.00019 -0.00001 0.00025 -0.00022 -0.00102 168 4XX 0.00000 0.00000 0.00000 -0.00001 0.00011 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 -0.00017 0.00003 175 2S 0.00067 0.00000 0.00178 0.00164 0.00389 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00001 -0.00003 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 185 2S 0.00002 0.00006 0.00000 0.00071 0.00028 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00001 -0.00002 0.00013 -0.00016 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00006 0.00002 61 62 63 64 65 61 3PY 0.27225 62 3PZ 0.00000 0.31740 63 4XX 0.00000 0.00000 0.00091 64 4YY 0.00000 0.00000 -0.00008 0.00284 65 4ZZ 0.00000 0.00000 0.00002 -0.00006 0.00080 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00049 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00579 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 74 3S -0.00444 0.00000 -0.00002 -0.00026 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02467 0.00000 -0.00007 0.00002 -0.00004 77 3PZ 0.00000 0.00043 0.00000 0.00000 0.00000 78 4XX -0.00007 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ -0.00004 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 -0.00001 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 86 2PX 0.00000 -0.00025 0.00000 0.00000 0.00000 87 2PY -0.00001 -0.00002 0.00000 0.00000 0.00000 88 2PZ -0.00002 0.00005 0.00000 0.00000 0.00000 89 3S 0.00020 -0.00083 -0.00001 0.00001 0.00000 90 3PX 0.00026 -0.00271 -0.00003 0.00002 0.00003 91 3PY -0.00020 -0.00043 -0.00001 0.00000 0.00000 92 3PZ -0.00021 0.00166 0.00002 -0.00001 0.00000 93 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 0.00000 0.00000 101 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00020 0.00000 0.00000 0.00000 105 3PX -0.00032 0.00024 0.00001 0.00000 0.00000 106 3PY -0.00004 -0.00007 0.00000 0.00000 0.00000 107 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00016 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 121 3PY -0.00007 -0.00003 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00004 -0.00001 0.00000 0.00000 0.00000 135 3PX 0.00008 -0.00005 0.00000 0.00000 0.00000 136 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00001 -0.00003 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00006 -0.00007 0.00000 0.00000 0.00000 150 3PX -0.00007 -0.00007 -0.00001 -0.00001 0.00000 151 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 152 3PZ -0.00001 0.00007 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 161 2PX -0.00001 -0.00024 0.00001 0.00000 0.00000 162 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 164 3S -0.00022 -0.00099 -0.00001 0.00004 0.00001 165 3PX 0.00025 -0.00082 0.00022 -0.00006 -0.00009 166 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 167 3PZ -0.00003 0.00212 0.00002 0.00001 0.00000 168 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 175 2S -0.00001 0.00855 -0.00003 -0.00011 0.00007 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 185 2S 0.00031 0.00003 -0.00003 -0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00016 -0.00016 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00152 67 4XZ 0.00000 0.00046 68 4YZ 0.00000 0.00000 0.00145 69 9 O 1S 0.00000 0.00000 0.00000 2.07618 70 2S 0.00000 0.00000 0.00000 -0.04171 0.50284 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 0.00000 0.00000 0.00000 -0.04198 0.45994 75 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00051 -0.00156 79 4YY 0.00000 0.00000 0.00000 -0.00042 -0.00462 80 4ZZ 0.00000 0.00000 0.00000 -0.00045 -0.00364 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00001 0.00000 0.00000 0.00001 90 3PX 0.00000 0.00003 -0.00001 0.00000 0.00000 91 3PY 0.00001 0.00000 0.00001 0.00000 0.00001 92 3PZ 0.00000 0.00001 0.00001 0.00000 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00001 -0.00019 105 3PX 0.00000 0.00000 0.00000 0.00001 -0.00016 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 107 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00011 120 3PX 0.00000 0.00000 0.00000 -0.00001 0.00014 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 122 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00001 0.00000 0.00000 0.00000 -0.00001 165 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 166 3PY -0.00002 0.00000 0.00000 0.00000 -0.00001 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00004 0.00000 0.00000 0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00007 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00002 0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.64514 72 2PY 0.00000 0.65531 73 2PZ 0.00000 0.00000 0.72027 74 3S 0.00000 0.00000 0.00000 0.78072 75 3PX 0.20440 0.00000 0.00000 0.00000 0.26925 76 3PY 0.00000 0.21115 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.23679 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00300 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01287 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00581 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 89 3S 0.00003 0.00000 0.00001 0.00017 0.00049 90 3PX -0.00001 -0.00003 0.00003 -0.00008 -0.00011 91 3PY -0.00002 0.00000 -0.00001 0.00004 -0.00014 92 3PZ 0.00001 0.00002 0.00000 0.00024 0.00021 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00003 -0.00013 101 2PX 0.00000 0.00000 0.00000 -0.00017 -0.00023 102 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 103 2PZ 0.00000 0.00000 0.00000 -0.00009 -0.00011 104 3S -0.00012 0.00003 -0.00012 -0.00145 -0.00079 105 3PX -0.00028 0.00007 -0.00055 -0.00144 -0.00142 106 3PY -0.00007 -0.00003 -0.00009 -0.00010 -0.00039 107 3PZ 0.00048 -0.00003 0.00040 -0.00026 0.00261 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 115 2S 0.00000 0.00000 0.00000 -0.00007 -0.00036 116 2PX -0.00003 0.00000 0.00000 -0.00036 -0.00226 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 118 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00008 119 3S -0.00084 -0.00004 -0.00015 -0.00028 -0.00631 120 3PX -0.00150 0.00006 -0.00012 0.00054 -0.00805 121 3PY -0.00011 0.00001 -0.00002 0.00010 -0.00061 122 3PZ -0.00019 -0.00001 0.00025 -0.00022 -0.00102 123 4XX 0.00000 0.00000 0.00000 -0.00001 0.00011 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00001 131 2PX 0.00000 0.00000 0.00000 0.00001 0.00002 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 0.00000 0.00000 0.00003 0.00019 135 3PX 0.00002 -0.00001 -0.00001 0.00041 0.00052 136 3PY 0.00001 0.00000 0.00000 0.00004 0.00010 137 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00004 0.00011 150 3PX 0.00002 0.00000 0.00000 0.00014 0.00056 151 3PY 0.00000 0.00000 0.00000 0.00002 0.00009 152 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S -0.00001 -0.00001 0.00000 -0.00013 -0.00011 165 3PX 0.00001 0.00002 0.00000 -0.00002 0.00022 166 3PY -0.00003 0.00000 0.00000 -0.00017 -0.00036 167 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00001 -0.00002 0.00013 -0.00016 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00006 0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 179 2S 0.00002 0.00006 0.00000 0.00071 0.00028 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 -0.00003 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 -0.00017 0.00003 187 2S 0.00067 0.00000 0.00178 0.00164 0.00389 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 76 77 78 79 80 76 3PY 0.27223 77 3PZ 0.00000 0.31744 78 4XX 0.00000 0.00000 0.00091 79 4YY 0.00000 0.00000 -0.00008 0.00284 80 4ZZ 0.00000 0.00000 0.00002 -0.00006 0.00080 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00001 0.00000 0.00000 0.00000 86 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00020 0.00000 0.00000 0.00000 90 3PX -0.00032 0.00024 0.00001 0.00000 0.00000 91 3PY -0.00004 -0.00007 0.00000 0.00000 0.00000 92 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 101 2PX 0.00000 -0.00025 0.00000 0.00000 0.00000 102 2PY -0.00001 -0.00002 0.00000 0.00000 0.00000 103 2PZ -0.00002 0.00005 0.00000 0.00000 0.00000 104 3S 0.00020 -0.00082 -0.00001 0.00001 0.00000 105 3PX 0.00026 -0.00271 -0.00003 0.00002 0.00003 106 3PY -0.00020 -0.00044 -0.00001 0.00000 0.00000 107 3PZ -0.00021 0.00166 0.00002 -0.00001 0.00000 108 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 116 2PX 0.00000 -0.00024 0.00001 0.00000 0.00000 117 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 119 3S -0.00022 -0.00099 -0.00001 0.00004 0.00001 120 3PX 0.00025 -0.00082 0.00022 -0.00006 -0.00009 121 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 122 3PZ -0.00003 0.00213 0.00002 0.00001 0.00000 123 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00006 -0.00007 0.00000 0.00000 0.00000 135 3PX -0.00007 -0.00007 -0.00001 -0.00001 0.00000 136 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 137 3PZ -0.00001 0.00007 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00004 -0.00001 0.00000 0.00000 0.00000 150 3PX 0.00008 -0.00005 0.00000 0.00000 0.00000 151 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00001 -0.00003 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S -0.00016 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 166 3PY -0.00007 -0.00003 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00016 -0.00016 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00000 0.00000 0.00000 178 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 179 2S 0.00031 0.00003 -0.00003 -0.00001 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 187 2S -0.00001 0.00854 -0.00003 -0.00011 0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00152 82 4XZ 0.00000 0.00046 83 4YZ 0.00000 0.00000 0.00145 84 10 C 1S 0.00000 0.00000 0.00000 2.05103 85 2S 0.00000 0.00000 0.00000 -0.01171 0.30657 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.03443 0.22838 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00141 -0.00007 94 4YY 0.00000 0.00000 0.00000 -0.00122 -0.00379 95 4ZZ 0.00000 0.00000 0.00000 -0.00128 -0.00251 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 100 2S 0.00000 0.00000 0.00000 -0.00015 0.00383 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00116 0.02430 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00001 0.00000 0.00033 0.00226 105 3PX 0.00000 0.00003 -0.00001 0.00000 0.00000 106 3PY 0.00001 0.00000 0.00001 -0.00144 0.02030 107 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00025 109 4YY 0.00000 0.00000 0.00000 -0.00012 0.00266 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00024 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00009 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 119 3S 0.00001 0.00000 0.00000 0.00001 -0.00037 120 3PX 0.00001 0.00001 0.00000 0.00001 -0.00011 121 3PY -0.00002 0.00000 0.00000 0.00005 -0.00094 122 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00050 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3S 0.00000 0.00000 0.00000 0.00001 -0.00037 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00008 136 3PY 0.00000 0.00000 0.00000 0.00001 -0.00019 137 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00054 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 149 3S 0.00000 0.00000 0.00000 0.00002 -0.00038 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00021 151 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 152 3PZ 0.00000 0.00000 0.00000 0.00014 -0.00210 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00021 160 2S 0.00000 0.00000 0.00000 -0.00020 0.00538 161 2PX 0.00000 0.00000 0.00000 -0.00011 0.00222 162 2PY 0.00000 0.00000 0.00000 -0.00025 0.00441 163 2PZ 0.00000 0.00000 0.00000 -0.00100 0.01947 164 3S 0.00000 0.00000 0.00000 -0.00010 0.00513 165 3PX 0.00000 0.00000 0.00000 -0.00012 0.00152 166 3PY 0.00000 0.00000 0.00000 -0.00034 0.00367 167 3PZ 0.00000 0.00000 0.00000 -0.00060 0.01108 168 4XX 0.00000 0.00000 0.00000 0.00000 -0.00028 169 4YY 0.00000 0.00000 0.00000 0.00001 -0.00028 170 4ZZ 0.00000 0.00000 0.00000 -0.00009 0.00176 171 4XY 0.00000 0.00000 0.00000 -0.00001 0.00008 172 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00027 173 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00073 174 16 H 1S 0.00000 0.00000 0.00000 -0.00157 0.02643 175 2S 0.00000 0.00000 0.00000 -0.00041 0.00867 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 177 2S 0.00000 0.00000 0.00000 0.00013 -0.00205 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00007 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00008 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 185 2S 0.00000 0.00000 0.00000 0.00017 -0.00253 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 187 2S 0.00000 0.00004 0.00000 0.00011 -0.00187 188 23 H 1S 0.00000 0.00000 0.00000 -0.00156 0.02615 189 2S 0.00000 0.00000 0.00000 -0.00064 0.00984 86 87 88 89 90 86 2PX 0.40829 87 2PY 0.00000 0.38422 88 2PZ 0.00000 0.00000 0.38878 89 3S 0.00000 0.00000 0.00000 0.29973 90 3PX 0.10761 0.00000 0.00000 0.00000 0.08953 91 3PY 0.00000 0.09800 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10203 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00006 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00338 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00044 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 -0.00116 0.00000 0.00033 0.00000 100 2S 0.00000 0.02430 0.00000 0.00226 0.00000 101 2PX 0.00007 0.00000 0.00000 0.00000 -0.00112 102 2PY 0.00000 0.08020 0.00000 0.02839 0.00000 103 2PZ 0.00000 0.00000 0.00056 0.00000 0.00000 104 3S 0.00000 0.02840 0.00000 -0.01460 0.00000 105 3PX -0.00112 0.00000 0.00000 0.00000 -0.00333 106 3PY 0.00000 0.03336 0.00000 0.01972 0.00000 107 3PZ 0.00000 0.00000 -0.00108 0.00000 0.00000 108 4XX 0.00000 -0.00062 0.00000 -0.00090 0.00000 109 4YY 0.00000 0.00261 0.00000 0.00381 0.00000 110 4ZZ 0.00000 -0.00071 0.00000 -0.00122 0.00000 111 4XY 0.00123 0.00000 0.00000 0.00000 0.00079 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00112 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 115 2S 0.00000 -0.00013 -0.00004 -0.00047 -0.00009 116 2PX 0.00000 0.00000 -0.00001 -0.00033 0.00016 117 2PY -0.00001 -0.00029 -0.00005 -0.00343 -0.00020 118 2PZ 0.00000 -0.00019 -0.00006 -0.00016 -0.00001 119 3S -0.00010 -0.00129 0.00030 -0.00128 -0.00029 120 3PX -0.00009 -0.00019 -0.00021 -0.00151 0.00019 121 3PY -0.00001 -0.00119 0.00203 -0.00630 -0.00017 122 3PZ 0.00003 -0.00180 -0.00047 0.00102 0.00011 123 4XX 0.00000 0.00000 0.00000 -0.00004 0.00000 124 4YY 0.00000 0.00006 0.00000 0.00027 0.00002 125 4ZZ 0.00000 -0.00002 0.00000 -0.00011 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 128 4YZ 0.00000 0.00005 0.00000 0.00007 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 130 2S 0.00000 0.00000 -0.00001 -0.00039 -0.00005 131 2PX 0.00000 -0.00002 0.00001 -0.00012 0.00002 132 2PY 0.00000 0.00001 -0.00002 -0.00036 -0.00003 133 2PZ -0.00001 0.00000 -0.00003 -0.00033 -0.00011 134 3S -0.00011 -0.00023 -0.00141 -0.00429 -0.00050 135 3PX 0.00006 -0.00036 -0.00003 -0.00060 0.00001 136 3PY -0.00031 0.00008 -0.00080 -0.00231 -0.00074 137 3PZ -0.00012 0.00011 -0.00142 -0.00140 -0.00025 138 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 139 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 143 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 144 14 C 1S 0.00000 0.00000 0.00000 0.00003 0.00004 145 2S -0.00007 0.00000 -0.00017 -0.00072 -0.00064 146 2PX -0.00001 0.00000 -0.00030 -0.00009 -0.00002 147 2PY 0.00000 0.00000 0.00000 0.00002 -0.00002 148 2PZ -0.00021 0.00000 -0.00023 -0.00374 -0.00097 149 3S -0.00079 -0.00002 0.00011 0.00222 -0.00090 150 3PX 0.00012 -0.00002 -0.00019 0.00333 0.00003 151 3PY -0.00007 0.00018 -0.00013 -0.00013 -0.00011 152 3PZ -0.00211 0.00001 0.00052 -0.01007 -0.00262 153 4XX 0.00000 0.00000 0.00000 0.00009 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00011 -0.00003 155 4ZZ 0.00002 0.00000 0.00006 0.00018 0.00016 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00001 0.00000 0.00005 0.00007 0.00001 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00009 -0.00020 -0.00122 0.00031 -0.00007 160 2S 0.00170 0.00393 0.02453 0.00613 0.00173 161 2PX 0.00027 0.00071 0.00736 0.00483 0.00080 162 2PY 0.00087 -0.00065 0.01427 0.00941 0.00055 163 2PZ 0.00648 0.01307 0.04590 0.01906 0.00366 164 3S 0.00182 0.00318 0.02174 0.00006 0.00115 165 3PX 0.00049 0.00033 0.00371 0.00616 0.00055 166 3PY 0.00002 -0.00175 0.00274 0.00688 -0.00016 167 3PZ 0.00182 0.00755 0.01226 0.00320 0.00159 168 4XX 0.00003 -0.00003 -0.00059 -0.00076 -0.00018 169 4YY -0.00003 -0.00005 -0.00044 -0.00146 -0.00005 170 4ZZ 0.00055 0.00116 -0.00018 0.00323 0.00035 171 4XY 0.00002 0.00000 0.00024 0.00007 0.00002 172 4XZ 0.00060 0.00016 0.00038 0.00014 0.00049 173 4YZ 0.00018 0.00007 0.00131 0.00037 0.00004 174 16 H 1S 0.07771 0.01134 0.00664 0.03108 0.05250 175 2S 0.05035 0.00706 0.00413 -0.00202 0.05010 176 17 H 1S -0.00009 -0.00033 -0.00008 -0.00207 -0.00059 177 2S -0.00128 -0.00489 -0.00086 -0.00710 -0.00260 178 18 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 179 2S 0.00000 0.00031 0.00005 0.00134 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 -0.00001 -0.00005 182 20 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 183 2S 0.00008 0.00001 0.00033 0.00136 0.00044 184 21 H 1S -0.00001 -0.00030 -0.00026 -0.00394 -0.00009 185 2S -0.00015 -0.00466 -0.00434 -0.01577 -0.00032 186 22 H 1S -0.00013 -0.00034 -0.00001 -0.00153 -0.00125 187 2S -0.00208 -0.00486 -0.00002 -0.00223 -0.00433 188 23 H 1S 0.04096 0.00979 0.04367 0.03302 0.02640 189 2S 0.02802 0.00610 0.02924 0.01197 0.02817 91 92 93 94 95 91 3PY 0.08398 92 3PZ 0.00000 0.09195 93 4XX 0.00000 0.00000 0.00118 94 4YY 0.00000 0.00000 -0.00012 0.00124 95 4ZZ 0.00000 0.00000 -0.00005 -0.00011 0.00106 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S -0.00144 0.00000 0.00000 -0.00012 0.00000 100 2S 0.02030 0.00000 -0.00025 0.00266 -0.00024 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.03336 0.00000 -0.00062 0.00261 -0.00071 103 2PZ 0.00000 -0.00108 0.00000 0.00000 0.00000 104 3S 0.01973 0.00000 -0.00090 0.00381 -0.00122 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.01347 0.00000 -0.00118 0.00187 -0.00171 107 3PZ 0.00000 -0.00383 0.00000 0.00000 0.00000 108 4XX -0.00118 0.00000 0.00000 -0.00001 0.00000 109 4YY 0.00187 0.00000 -0.00001 -0.00003 -0.00002 110 4ZZ -0.00171 0.00000 0.00000 -0.00002 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00074 0.00000 0.00000 0.00000 114 12 C 1S 0.00008 -0.00001 0.00000 0.00000 0.00000 115 2S -0.00196 -0.00049 0.00000 0.00000 0.00000 116 2PX -0.00015 -0.00013 0.00000 0.00000 0.00000 117 2PY -0.00455 -0.00019 0.00000 0.00001 -0.00001 118 2PZ -0.00166 -0.00033 0.00000 0.00000 0.00000 119 3S -0.00401 0.00092 0.00001 0.00004 -0.00002 120 3PX -0.00067 -0.00047 0.00001 0.00003 -0.00003 121 3PY -0.00409 0.00298 -0.00006 0.00006 0.00006 122 3PZ -0.00304 -0.00016 0.00001 -0.00010 0.00005 123 4XX -0.00004 -0.00005 0.00000 0.00000 0.00000 124 4YY 0.00059 -0.00001 0.00000 0.00000 0.00000 125 4ZZ -0.00030 0.00002 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00018 0.00001 0.00000 0.00000 0.00000 129 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 130 2S -0.00021 -0.00030 0.00000 0.00000 0.00000 131 2PX -0.00047 0.00034 0.00000 0.00000 0.00000 132 2PY 0.00009 -0.00074 0.00000 0.00000 0.00000 133 2PZ 0.00008 -0.00039 0.00000 0.00000 0.00000 134 3S -0.00144 -0.00501 0.00004 0.00002 -0.00005 135 3PX -0.00139 0.00022 0.00001 0.00001 -0.00002 136 3PY 0.00003 -0.00237 0.00003 0.00003 -0.00008 137 3PZ 0.00078 -0.00297 0.00004 -0.00006 0.00002 138 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 139 4YY 0.00004 -0.00002 0.00000 0.00000 0.00000 140 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 141 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 142 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 145 2S 0.00003 -0.00211 0.00000 0.00000 0.00000 146 2PX 0.00001 -0.00313 0.00000 0.00000 0.00003 147 2PY 0.00012 0.00004 0.00000 0.00000 0.00000 148 2PZ 0.00009 -0.00191 0.00002 0.00000 -0.00001 149 3S 0.00008 0.00227 0.00007 -0.00007 0.00002 150 3PX -0.00004 -0.00113 -0.00006 -0.00005 0.00023 151 3PY 0.00091 -0.00011 0.00001 0.00000 -0.00001 152 3PZ 0.00015 0.00159 0.00026 -0.00004 -0.00019 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00050 0.00000 0.00000 0.00000 156 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00018 0.00000 0.00000 0.00000 158 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00031 -0.00108 0.00000 0.00000 -0.00008 160 2S 0.00271 0.01932 -0.00029 -0.00018 0.00168 161 2PX 0.00068 0.00309 0.00003 -0.00003 0.00056 162 2PY 0.00020 0.00769 -0.00007 -0.00006 0.00110 163 2PZ 0.00703 0.01582 -0.00044 -0.00035 0.00032 164 3S 0.00293 0.00799 -0.00101 -0.00039 0.00251 165 3PX 0.00025 0.00182 -0.00024 -0.00013 0.00058 166 3PY -0.00224 -0.00018 -0.00002 -0.00036 0.00056 167 3PZ 0.00498 0.00193 -0.00004 -0.00016 -0.00041 168 4XX -0.00016 -0.00045 0.00002 -0.00001 -0.00004 169 4YY -0.00035 -0.00084 -0.00001 0.00002 -0.00006 170 4ZZ 0.00083 0.00000 0.00001 -0.00009 0.00007 171 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 172 4XZ 0.00003 0.00004 -0.00001 -0.00001 -0.00002 173 4YZ 0.00016 0.00019 -0.00003 0.00000 -0.00002 174 16 H 1S 0.00725 0.00552 0.00440 -0.00079 -0.00089 175 2S 0.00597 0.00377 0.00447 -0.00113 -0.00223 176 17 H 1S -0.00186 -0.00082 0.00000 0.00003 0.00000 177 2S -0.00705 -0.00178 0.00013 -0.00005 0.00004 178 18 H 1S 0.00026 0.00000 0.00000 0.00000 0.00000 179 2S 0.00314 0.00018 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00002 -0.00009 0.00000 0.00000 0.00000 182 20 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 183 2S 0.00015 0.00270 -0.00001 0.00000 0.00001 184 21 H 1S -0.00090 -0.00268 0.00000 0.00005 -0.00001 185 2S -0.00549 -0.00905 -0.00003 0.00068 -0.00039 186 22 H 1S -0.00284 -0.00020 0.00000 0.00002 0.00000 187 2S -0.00892 -0.00023 -0.00005 -0.00016 0.00021 188 23 H 1S 0.00745 0.02968 0.00061 -0.00083 0.00094 189 2S 0.00706 0.02945 0.00055 -0.00148 0.00167 96 97 98 99 100 96 4XY 0.00092 97 4XZ 0.00000 0.00128 98 4YZ 0.00000 0.00000 0.00090 99 11 C 1S 0.00000 0.00000 0.00000 2.05103 100 2S 0.00000 0.00000 0.00000 -0.01171 0.30657 101 2PX 0.00123 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00112 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.03443 0.22838 105 3PX 0.00079 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00074 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00141 -0.00007 109 4YY 0.00000 0.00000 0.00000 -0.00122 -0.00379 110 4ZZ 0.00000 0.00000 0.00000 -0.00128 -0.00251 111 4XY -0.00017 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.00012 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00021 115 2S 0.00000 0.00000 0.00001 -0.00020 0.00538 116 2PX 0.00000 0.00000 0.00000 -0.00011 0.00222 117 2PY 0.00000 0.00000 0.00003 -0.00025 0.00443 118 2PZ 0.00000 0.00000 0.00003 -0.00100 0.01945 119 3S 0.00001 0.00000 0.00005 -0.00010 0.00513 120 3PX 0.00002 -0.00002 0.00002 -0.00012 0.00152 121 3PY 0.00000 0.00001 0.00002 -0.00034 0.00368 122 3PZ 0.00001 -0.00001 0.00007 -0.00060 0.01107 123 4XX 0.00000 0.00000 0.00000 0.00000 -0.00028 124 4YY 0.00000 0.00000 0.00000 0.00001 -0.00028 125 4ZZ 0.00000 0.00000 0.00000 -0.00009 0.00176 126 4XY 0.00000 0.00000 0.00000 -0.00001 0.00009 127 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00027 128 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00074 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 134 3S -0.00001 0.00000 0.00001 0.00002 -0.00038 135 3PX 0.00000 0.00001 0.00000 0.00000 0.00021 136 3PY 0.00001 0.00001 0.00001 0.00000 -0.00003 137 3PZ -0.00001 -0.00002 0.00003 0.00014 -0.00210 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00001 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00007 0.00000 0.00000 -0.00001 149 3S 0.00000 0.00007 0.00000 0.00001 -0.00037 150 3PX 0.00000 -0.00003 0.00000 0.00000 0.00008 151 3PY -0.00002 0.00001 -0.00005 0.00001 -0.00019 152 3PZ 0.00000 0.00029 0.00000 0.00002 -0.00054 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 -0.00002 -0.00005 0.00000 0.00000 160 2S 0.00007 0.00041 0.00085 0.00000 -0.00002 161 2PX 0.00004 0.00051 0.00021 0.00000 0.00000 162 2PY 0.00000 0.00020 0.00006 0.00000 -0.00009 163 2PZ 0.00020 0.00056 0.00129 0.00000 -0.00005 164 3S 0.00004 0.00013 0.00033 0.00001 -0.00037 165 3PX 0.00006 0.00050 0.00004 0.00001 -0.00011 166 3PY 0.00002 0.00000 0.00025 0.00005 -0.00094 167 3PZ 0.00003 0.00014 0.00018 0.00002 -0.00050 168 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 169 4YY 0.00000 -0.00001 0.00000 0.00000 0.00001 170 4ZZ 0.00001 -0.00007 -0.00007 0.00000 0.00000 171 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XZ 0.00002 -0.00006 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 174 16 H 1S 0.00173 0.00104 0.00019 0.00000 -0.00012 175 2S 0.00039 0.00030 0.00003 0.00011 -0.00187 176 17 H 1S 0.00003 -0.00001 0.00004 -0.00156 0.02615 177 2S 0.00017 -0.00003 0.00016 -0.00064 0.00984 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 179 2S 0.00000 0.00000 -0.00001 0.00017 -0.00253 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00008 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 185 2S 0.00000 -0.00001 0.00010 0.00000 0.00007 186 22 H 1S 0.00006 0.00000 0.00000 -0.00157 0.02644 187 2S 0.00030 -0.00001 0.00002 -0.00041 0.00867 188 23 H 1S 0.00085 0.00326 0.00096 0.00000 -0.00012 189 2S 0.00021 0.00078 0.00021 0.00013 -0.00205 101 102 103 104 105 101 2PX 0.40827 102 2PY 0.00000 0.38422 103 2PZ 0.00000 0.00000 0.38879 104 3S 0.00000 0.00000 0.00000 0.29972 105 3PX 0.10760 0.00000 0.00000 0.00000 0.08951 106 3PY 0.00000 0.09799 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.10204 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00006 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00338 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00044 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00009 -0.00020 -0.00122 0.00031 -0.00007 115 2S 0.00170 0.00395 0.02451 0.00613 0.00173 116 2PX 0.00028 0.00071 0.00735 0.00482 0.00080 117 2PY 0.00087 -0.00065 0.01433 0.00945 0.00055 118 2PZ 0.00646 0.01312 0.04580 0.01904 0.00365 119 3S 0.00182 0.00320 0.02173 0.00005 0.00115 120 3PX 0.00049 0.00033 0.00371 0.00616 0.00055 121 3PY 0.00002 -0.00176 0.00276 0.00690 -0.00016 122 3PZ 0.00181 0.00757 0.01223 0.00318 0.00159 123 4XX 0.00003 -0.00003 -0.00059 -0.00076 -0.00018 124 4YY -0.00003 -0.00006 -0.00044 -0.00145 -0.00005 125 4ZZ 0.00055 0.00117 -0.00019 0.00323 0.00035 126 4XY 0.00002 0.00000 0.00024 0.00007 0.00002 127 4XZ 0.00060 0.00016 0.00038 0.00014 0.00049 128 4YZ 0.00018 0.00007 0.00131 0.00038 0.00004 129 13 C 1S 0.00000 0.00000 0.00000 0.00003 0.00004 130 2S -0.00007 0.00000 -0.00017 -0.00072 -0.00064 131 2PX -0.00001 0.00000 -0.00030 -0.00009 -0.00002 132 2PY 0.00000 0.00000 0.00000 0.00002 -0.00002 133 2PZ -0.00021 0.00000 -0.00023 -0.00374 -0.00097 134 3S -0.00079 -0.00001 0.00011 0.00222 -0.00090 135 3PX 0.00012 -0.00002 -0.00020 0.00333 0.00003 136 3PY -0.00006 0.00018 -0.00012 -0.00013 -0.00011 137 3PZ -0.00212 0.00001 0.00052 -0.01007 -0.00262 138 4XX 0.00000 0.00000 0.00000 0.00009 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00011 -0.00003 140 4ZZ 0.00002 0.00000 0.00006 0.00018 0.00016 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00001 0.00000 0.00005 0.00007 0.00001 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 145 2S 0.00000 0.00000 -0.00001 -0.00039 -0.00005 146 2PX 0.00000 -0.00002 0.00001 -0.00012 0.00002 147 2PY 0.00000 0.00001 -0.00002 -0.00036 -0.00003 148 2PZ -0.00001 0.00000 -0.00003 -0.00033 -0.00011 149 3S -0.00011 -0.00022 -0.00141 -0.00429 -0.00050 150 3PX 0.00006 -0.00036 -0.00004 -0.00060 0.00001 151 3PY -0.00031 0.00008 -0.00079 -0.00230 -0.00074 152 3PZ -0.00012 0.00011 -0.00142 -0.00141 -0.00025 153 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 154 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00001 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 158 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 159 15 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 160 2S 0.00000 -0.00013 -0.00004 -0.00047 -0.00009 161 2PX 0.00000 0.00000 -0.00001 -0.00033 0.00016 162 2PY -0.00001 -0.00029 -0.00005 -0.00343 -0.00020 163 2PZ 0.00000 -0.00019 -0.00006 -0.00016 -0.00001 164 3S -0.00010 -0.00129 0.00030 -0.00128 -0.00029 165 3PX -0.00009 -0.00019 -0.00021 -0.00151 0.00019 166 3PY -0.00001 -0.00118 0.00203 -0.00629 -0.00017 167 3PZ 0.00003 -0.00180 -0.00047 0.00102 0.00011 168 4XX 0.00000 0.00000 0.00000 -0.00004 0.00000 169 4YY 0.00000 0.00006 0.00001 0.00027 0.00002 170 4ZZ 0.00000 -0.00002 0.00000 -0.00011 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 172 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 173 4YZ 0.00000 0.00005 0.00000 0.00007 0.00000 174 16 H 1S -0.00013 -0.00034 -0.00001 -0.00153 -0.00125 175 2S -0.00208 -0.00486 -0.00002 -0.00223 -0.00433 176 17 H 1S 0.04097 0.00976 0.04370 0.03303 0.02640 177 2S 0.02803 0.00607 0.02925 0.01198 0.02818 178 18 H 1S -0.00001 -0.00030 -0.00026 -0.00394 -0.00009 179 2S -0.00015 -0.00467 -0.00433 -0.01577 -0.00031 180 19 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 181 2S 0.00008 0.00001 0.00033 0.00136 0.00043 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00001 -0.00001 -0.00005 184 21 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 185 2S 0.00000 0.00031 0.00005 0.00134 0.00003 186 22 H 1S 0.07771 0.01131 0.00667 0.03107 0.05250 187 2S 0.05036 0.00705 0.00415 -0.00202 0.05010 188 23 H 1S -0.00009 -0.00033 -0.00008 -0.00207 -0.00059 189 2S -0.00128 -0.00490 -0.00086 -0.00710 -0.00260 106 107 108 109 110 106 3PY 0.08396 107 3PZ 0.00000 0.09197 108 4XX 0.00000 0.00000 0.00118 109 4YY 0.00000 0.00000 -0.00012 0.00124 110 4ZZ 0.00000 0.00000 -0.00005 -0.00011 0.00106 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00031 -0.00108 0.00000 0.00000 -0.00008 115 2S 0.00272 0.01930 -0.00029 -0.00018 0.00167 116 2PX 0.00069 0.00309 0.00003 -0.00003 0.00056 117 2PY 0.00019 0.00772 -0.00007 -0.00006 0.00111 118 2PZ 0.00706 0.01577 -0.00044 -0.00035 0.00031 119 3S 0.00294 0.00799 -0.00101 -0.00039 0.00251 120 3PX 0.00025 0.00182 -0.00024 -0.00013 0.00058 121 3PY -0.00224 -0.00017 -0.00002 -0.00036 0.00057 122 3PZ 0.00500 0.00190 -0.00004 -0.00016 -0.00041 123 4XX -0.00016 -0.00045 0.00002 -0.00001 -0.00004 124 4YY -0.00036 -0.00083 -0.00001 0.00002 -0.00006 125 4ZZ 0.00083 0.00000 0.00001 -0.00009 0.00007 126 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 127 4XZ 0.00003 0.00004 -0.00001 -0.00001 -0.00002 128 4YZ 0.00016 0.00019 -0.00003 0.00000 -0.00002 129 13 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 130 2S 0.00003 -0.00211 0.00000 0.00000 0.00000 131 2PX 0.00001 -0.00313 0.00000 0.00000 0.00003 132 2PY 0.00012 0.00004 0.00000 0.00000 0.00000 133 2PZ 0.00008 -0.00191 0.00002 0.00000 -0.00001 134 3S 0.00008 0.00227 0.00007 -0.00007 0.00002 135 3PX -0.00004 -0.00114 -0.00006 -0.00005 0.00023 136 3PY 0.00091 -0.00011 0.00001 0.00000 -0.00001 137 3PZ 0.00014 0.00159 0.00026 -0.00004 -0.00019 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00050 0.00000 0.00000 0.00000 141 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00018 0.00000 0.00000 0.00000 143 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 145 2S -0.00021 -0.00030 0.00000 0.00000 0.00000 146 2PX -0.00047 0.00034 0.00000 0.00000 0.00000 147 2PY 0.00009 -0.00074 0.00000 0.00000 0.00000 148 2PZ 0.00008 -0.00039 0.00000 0.00000 0.00000 149 3S -0.00143 -0.00501 0.00004 0.00002 -0.00005 150 3PX -0.00139 0.00022 0.00001 0.00001 -0.00002 151 3PY 0.00003 -0.00236 0.00003 0.00003 -0.00008 152 3PZ 0.00078 -0.00298 0.00004 -0.00006 0.00002 153 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 154 4YY 0.00004 -0.00002 0.00000 0.00000 0.00000 155 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 156 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 157 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 159 15 C 1S 0.00008 -0.00001 0.00000 0.00000 0.00000 160 2S -0.00196 -0.00049 0.00000 0.00000 0.00000 161 2PX -0.00015 -0.00013 0.00000 0.00000 0.00000 162 2PY -0.00454 -0.00019 0.00000 0.00001 -0.00001 163 2PZ -0.00167 -0.00033 0.00000 0.00000 0.00000 164 3S -0.00401 0.00092 0.00001 0.00004 -0.00002 165 3PX -0.00067 -0.00047 0.00001 0.00003 -0.00003 166 3PY -0.00408 0.00298 -0.00006 0.00006 0.00006 167 3PZ -0.00305 -0.00017 0.00001 -0.00010 0.00005 168 4XX -0.00004 -0.00005 0.00000 0.00000 0.00000 169 4YY 0.00059 -0.00001 0.00000 0.00000 0.00000 170 4ZZ -0.00030 0.00002 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00018 0.00001 0.00000 0.00000 0.00000 174 16 H 1S -0.00284 -0.00020 0.00000 0.00002 0.00000 175 2S -0.00892 -0.00023 -0.00005 -0.00016 0.00021 176 17 H 1S 0.00742 0.02971 0.00061 -0.00083 0.00094 177 2S 0.00704 0.02947 0.00055 -0.00148 0.00167 178 18 H 1S -0.00091 -0.00267 0.00000 0.00005 -0.00001 179 2S -0.00550 -0.00904 -0.00003 0.00069 -0.00039 180 19 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 181 2S 0.00015 0.00270 -0.00001 0.00000 0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00002 -0.00009 0.00000 0.00000 0.00000 184 21 H 1S 0.00026 0.00000 0.00000 0.00000 0.00000 185 2S 0.00313 0.00018 0.00000 0.00000 0.00000 186 22 H 1S 0.00723 0.00554 0.00440 -0.00079 -0.00088 187 2S 0.00596 0.00378 0.00447 -0.00113 -0.00223 188 23 H 1S -0.00186 -0.00082 0.00000 0.00003 0.00000 189 2S -0.00705 -0.00177 0.00013 -0.00005 0.00004 111 112 113 114 115 111 4XY 0.00092 112 4XZ 0.00000 0.00128 113 4YZ 0.00000 0.00000 0.00090 114 12 C 1S 0.00000 -0.00002 -0.00005 2.05539 115 2S 0.00007 0.00040 0.00085 -0.01307 0.32425 116 2PX 0.00004 0.00051 0.00021 0.00000 0.00000 117 2PY 0.00000 0.00020 0.00006 0.00000 0.00000 118 2PZ 0.00020 0.00056 0.00129 0.00000 0.00000 119 3S 0.00004 0.00013 0.00034 -0.03818 0.23929 120 3PX 0.00006 0.00050 0.00004 0.00000 0.00000 121 3PY 0.00002 0.00000 0.00025 0.00000 0.00000 122 3PZ 0.00003 0.00014 0.00018 0.00000 0.00000 123 4XX 0.00000 0.00000 -0.00002 -0.00091 -0.00868 124 4YY 0.00000 -0.00001 0.00000 -0.00143 0.00094 125 4ZZ 0.00001 -0.00007 -0.00007 -0.00110 -0.00513 126 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 127 4XZ 0.00002 -0.00006 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00053 130 2S 0.00000 0.00001 0.00000 -0.00057 0.01123 131 2PX 0.00000 0.00000 0.00000 -0.00140 0.02027 132 2PY 0.00000 0.00000 0.00000 -0.00060 0.00922 133 2PZ 0.00000 0.00007 0.00000 -0.00088 0.01269 134 3S 0.00000 0.00007 0.00000 0.00096 0.00473 135 3PX 0.00000 -0.00003 0.00000 -0.00030 0.01021 136 3PY -0.00002 0.00000 -0.00005 -0.00034 0.00243 137 3PZ 0.00000 0.00029 0.00000 0.00043 0.00222 138 4XX 0.00000 0.00000 0.00000 -0.00003 0.00044 139 4YY 0.00000 0.00000 0.00000 0.00001 -0.00044 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 141 4XY 0.00000 0.00000 0.00000 -0.00008 0.00082 142 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00098 143 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00068 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 -0.00031 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 149 3S -0.00001 0.00000 0.00001 -0.00004 -0.00114 150 3PX 0.00000 0.00001 0.00000 -0.00008 0.00063 151 3PY 0.00001 0.00001 0.00001 0.00010 -0.00277 152 3PZ -0.00001 -0.00002 0.00003 -0.00005 -0.00014 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00001 0.00000 -0.00002 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00003 0.00000 -0.00007 163 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 164 3S 0.00001 0.00000 0.00005 0.00008 -0.00090 165 3PX 0.00002 -0.00002 0.00002 0.00000 0.00000 166 3PY 0.00000 0.00001 0.00002 0.00013 -0.00077 167 3PZ 0.00001 -0.00001 0.00007 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 175 2S 0.00030 -0.00001 0.00002 0.00000 0.00009 176 17 H 1S 0.00085 0.00326 0.00096 0.00000 -0.00020 177 2S 0.00021 0.00078 0.00021 0.00020 -0.00357 178 18 H 1S 0.00000 0.00000 0.00005 -0.00195 0.03087 179 2S 0.00000 -0.00001 0.00010 -0.00123 0.01240 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 181 2S 0.00000 -0.00001 0.00000 0.00026 -0.00339 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00013 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 186 22 H 1S 0.00172 0.00104 0.00019 0.00000 -0.00013 187 2S 0.00039 0.00030 0.00003 0.00019 -0.00269 188 23 H 1S 0.00003 -0.00001 0.00004 0.00000 0.00000 189 2S 0.00017 -0.00003 0.00016 0.00000 0.00008 116 117 118 119 120 116 2PX 0.36208 117 2PY 0.00000 0.40928 118 2PZ 0.00000 0.00000 0.38250 119 3S 0.00000 0.00000 0.00000 0.32236 120 3PX 0.10855 0.00000 0.00000 0.00000 0.11516 121 3PY 0.00000 0.07770 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.09773 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00704 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00244 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00412 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00132 -0.00062 -0.00089 -0.00052 -0.00090 130 2S 0.02036 0.00863 0.01337 0.01124 0.01201 131 2PX 0.00210 0.01697 0.03197 0.02305 0.00115 132 2PY 0.01741 -0.00047 0.00914 0.00560 0.00770 133 2PZ 0.03758 0.00690 0.00069 0.01238 0.01955 134 3S 0.00971 0.01162 0.00546 -0.02026 -0.00120 135 3PX 0.00201 0.00726 0.01122 0.01072 0.01228 136 3PY 0.01162 0.00110 0.00378 -0.00089 0.00968 137 3PZ 0.01564 0.00050 0.00350 -0.00142 0.01469 138 4XX -0.00079 0.00069 0.00099 0.00122 -0.00115 139 4YY -0.00030 -0.00024 -0.00034 -0.00081 0.00013 140 4ZZ 0.00047 0.00022 -0.00053 -0.00050 0.00084 141 4XY 0.00025 -0.00001 0.00119 0.00049 -0.00001 142 4XZ 0.00038 0.00102 -0.00006 0.00026 -0.00001 143 4YZ 0.00127 -0.00001 0.00005 0.00033 0.00030 144 14 C 1S 0.00000 0.00000 0.00000 0.00003 0.00003 145 2S -0.00010 -0.00024 -0.00006 -0.00116 -0.00083 146 2PX 0.00001 -0.00003 -0.00007 -0.00125 -0.00001 147 2PY -0.00025 -0.00052 -0.00011 -0.00158 -0.00122 148 2PZ -0.00010 -0.00004 0.00000 -0.00089 -0.00095 149 3S 0.00126 -0.00555 0.00040 -0.00134 0.00418 150 3PX -0.00036 -0.00009 -0.00007 -0.00107 -0.00228 151 3PY 0.00122 -0.00557 -0.00030 -0.00401 0.00340 152 3PZ 0.00002 0.00005 -0.00055 0.00038 -0.00079 153 4XX 0.00000 0.00000 0.00000 -0.00001 0.00009 154 4YY 0.00001 0.00006 0.00002 0.00010 -0.00007 155 4ZZ 0.00000 0.00000 0.00000 0.00004 -0.00002 156 4XY 0.00000 0.00006 0.00003 0.00015 0.00001 157 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 158 4YZ 0.00005 0.00002 0.00000 0.00009 0.00017 159 15 C 1S 0.00000 0.00000 0.00000 0.00008 0.00000 160 2S 0.00000 -0.00007 0.00000 -0.00090 0.00000 161 2PX -0.00004 0.00000 0.00000 0.00000 -0.00148 162 2PY 0.00000 -0.00022 0.00000 -0.00118 0.00000 163 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 164 3S 0.00000 -0.00118 0.00000 -0.00537 0.00000 165 3PX -0.00148 0.00000 0.00000 0.00000 -0.00718 166 3PY 0.00000 0.00115 0.00000 -0.00185 0.00000 167 3PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 169 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00003 0.00005 175 2S 0.00011 0.00015 0.00007 0.00051 0.00091 176 17 H 1S 0.00001 -0.00001 -0.00043 -0.00123 -0.00006 177 2S -0.00015 -0.00012 -0.00646 -0.00414 -0.00073 178 18 H 1S 0.00199 0.09591 0.00072 0.04336 0.00041 179 2S 0.00047 0.06347 0.00051 0.02277 -0.00096 180 19 H 1S -0.00036 0.00000 -0.00035 -0.00418 -0.00265 181 2S -0.00590 0.00001 -0.00530 -0.01533 -0.01113 182 20 H 1S 0.00000 0.00000 0.00000 0.00011 0.00013 183 2S 0.00023 0.00018 0.00012 0.00174 0.00165 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00006 0.00000 0.00020 0.00005 186 22 H 1S -0.00024 0.00000 -0.00029 -0.00206 -0.00186 187 2S -0.00596 -0.00013 -0.00244 -0.01204 -0.01215 188 23 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 189 2S 0.00001 0.00012 0.00023 -0.00007 0.00004 121 122 123 124 125 121 3PY 0.06047 122 3PZ 0.00000 0.09832 123 4XX 0.00000 0.00000 0.00146 124 4YY 0.00000 0.00000 -0.00016 0.00182 125 4ZZ 0.00000 0.00000 0.00002 -0.00025 0.00145 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00052 -0.00035 -0.00004 0.00002 0.00000 130 2S 0.00619 0.00407 0.00053 -0.00043 -0.00017 131 2PX 0.00724 0.01358 -0.00101 -0.00026 0.00038 132 2PY -0.00013 0.00383 0.00076 -0.00022 0.00016 133 2PZ 0.00223 0.00204 0.00131 -0.00017 -0.00069 134 3S 0.00445 -0.00160 0.00117 -0.00156 0.00065 135 3PX 0.00355 0.00865 -0.00155 -0.00032 0.00156 136 3PY 0.00215 0.00030 0.00070 -0.00043 -0.00022 137 3PZ -0.00102 0.01108 0.00185 -0.00019 -0.00119 138 4XX 0.00051 0.00142 -0.00001 -0.00005 0.00005 139 4YY -0.00057 -0.00055 -0.00003 0.00004 -0.00005 140 4ZZ -0.00022 -0.00081 0.00001 -0.00005 0.00001 141 4XY -0.00001 0.00025 0.00000 0.00000 -0.00010 142 4XZ 0.00009 0.00002 0.00001 -0.00010 0.00001 143 4YZ 0.00003 0.00004 -0.00008 0.00000 -0.00002 144 14 C 1S 0.00004 0.00004 0.00000 0.00000 0.00000 145 2S -0.00145 -0.00058 0.00000 0.00003 0.00000 146 2PX -0.00065 -0.00109 -0.00001 0.00001 0.00001 147 2PY 0.00079 -0.00153 -0.00001 0.00013 -0.00001 148 2PZ -0.00029 -0.00024 0.00001 0.00000 0.00000 149 3S -0.00734 -0.00093 -0.00005 0.00045 -0.00015 150 3PX -0.00088 -0.00202 -0.00017 0.00004 0.00013 151 3PY -0.00181 -0.00272 -0.00005 0.00068 -0.00026 152 3PZ 0.00071 -0.00303 0.00021 -0.00003 -0.00009 153 4XX 0.00001 -0.00006 0.00000 0.00000 0.00000 154 4YY 0.00013 0.00006 0.00000 0.00000 0.00000 155 4ZZ 0.00001 0.00005 0.00000 0.00000 0.00000 156 4XY 0.00015 0.00010 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00005 0.00002 0.00000 0.00000 0.00000 159 15 C 1S 0.00013 0.00000 0.00000 0.00000 0.00000 160 2S -0.00077 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00115 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00097 0.00000 0.00000 0.00000 164 3S -0.00185 0.00000 0.00001 0.00002 0.00000 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00506 0.00000 0.00000 -0.00003 -0.00001 167 3PZ 0.00000 -0.00422 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 174 16 H 1S -0.00005 0.00003 0.00000 0.00000 0.00000 175 2S -0.00014 -0.00001 0.00000 -0.00002 0.00001 176 17 H 1S 0.00017 -0.00550 0.00000 0.00000 0.00013 177 2S 0.00036 -0.01724 -0.00002 -0.00013 0.00070 178 18 H 1S 0.04370 0.00037 -0.00104 0.00734 -0.00119 179 2S 0.04289 0.00002 -0.00177 0.00672 -0.00309 180 19 H 1S -0.00011 -0.00110 0.00003 -0.00001 0.00005 181 2S -0.00023 -0.00439 0.00020 -0.00033 0.00061 182 20 H 1S 0.00005 0.00008 0.00000 0.00000 0.00000 183 2S 0.00107 0.00078 0.00000 -0.00002 0.00000 184 21 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 185 2S -0.00011 0.00001 0.00000 0.00000 0.00000 186 22 H 1S 0.00011 0.00005 0.00003 0.00000 0.00001 187 2S -0.00025 0.00530 0.00053 -0.00014 -0.00022 188 23 H 1S -0.00013 0.00024 0.00000 0.00000 0.00000 189 2S -0.00032 0.00190 0.00001 -0.00002 0.00000 126 127 128 129 130 126 4XY 0.00050 127 4XZ 0.00000 0.00080 128 4YZ 0.00000 0.00000 0.00069 129 13 C 1S -0.00007 -0.00012 -0.00006 2.05281 130 2S 0.00080 0.00120 0.00063 -0.01340 0.32266 131 2PX 0.00030 0.00041 0.00119 0.00000 0.00000 132 2PY -0.00002 0.00092 -0.00001 0.00000 0.00000 133 2PZ 0.00115 0.00003 0.00007 0.00000 0.00000 134 3S 0.00020 0.00042 0.00019 -0.03015 0.20198 135 3PX 0.00000 -0.00002 0.00017 0.00000 0.00000 136 3PY 0.00000 0.00017 -0.00001 0.00000 0.00000 137 3PZ 0.00014 0.00003 0.00003 0.00000 0.00000 138 4XX -0.00003 -0.00002 0.00000 -0.00116 -0.00602 139 4YY 0.00000 -0.00004 0.00000 -0.00135 -0.00210 140 4ZZ -0.00004 0.00001 -0.00002 -0.00123 -0.00449 141 4XY 0.00001 -0.00002 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 143 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00048 145 2S 0.00001 0.00000 0.00001 -0.00048 0.00984 146 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 147 2PY 0.00006 0.00000 0.00004 -0.00260 0.04013 148 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 3S 0.00010 -0.00001 0.00005 -0.00020 0.01186 150 3PX 0.00000 -0.00001 0.00005 0.00000 0.00000 151 3PY 0.00012 0.00000 0.00006 -0.00168 0.02394 152 3PZ 0.00003 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 -0.00044 154 4YY 0.00000 0.00000 0.00000 -0.00026 0.00350 155 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00045 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 161 2PX 0.00000 0.00000 0.00000 0.00000 -0.00010 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 163 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 164 3S 0.00000 0.00000 0.00000 0.00003 -0.00116 165 3PX -0.00003 0.00000 0.00000 0.00003 -0.00083 166 3PY 0.00000 0.00000 0.00000 0.00004 -0.00145 167 3PZ 0.00000 0.00000 -0.00003 0.00004 -0.00057 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 177 2S 0.00000 0.00009 -0.00003 0.00000 -0.00007 178 18 H 1S 0.00026 0.00001 0.00009 0.00000 -0.00016 179 2S 0.00006 0.00000 0.00001 0.00017 -0.00235 180 19 H 1S 0.00000 0.00004 0.00000 -0.00203 0.03114 181 2S -0.00002 0.00007 -0.00001 -0.00130 0.01232 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 183 2S 0.00000 0.00000 0.00000 0.00020 -0.00270 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00013 186 22 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 187 2S -0.00001 0.00032 -0.00002 0.00000 0.00015 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 131 132 133 134 135 131 2PX 0.37617 132 2PY 0.00000 0.41171 133 2PZ 0.00000 0.00000 0.38736 134 3S 0.00000 0.00000 0.00000 0.25659 135 3PX 0.10029 0.00000 0.00000 0.00000 0.11424 136 3PY 0.00000 0.07897 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.10136 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00337 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00179 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00185 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 -0.00260 0.00000 -0.00020 0.00000 145 2S 0.00000 0.04013 0.00000 0.01186 0.00000 146 2PX 0.01252 0.00000 0.00000 0.00000 0.02373 147 2PY 0.00000 0.09631 0.00000 0.03132 0.00000 148 2PZ 0.00000 0.00000 0.01027 0.00001 0.00000 149 3S 0.00000 0.03133 -0.00001 -0.00808 0.00000 150 3PX 0.02373 0.00000 0.00000 0.00000 0.03719 151 3PY 0.00000 0.01764 0.00000 0.01026 0.00000 152 3PZ 0.00000 0.00000 0.01949 0.00000 0.00000 153 4XX 0.00000 -0.00107 0.00000 -0.00151 0.00000 154 4YY 0.00000 0.00205 0.00000 0.00390 0.00000 155 4ZZ 0.00000 -0.00108 0.00000 -0.00126 0.00000 156 4XY 0.00200 0.00000 0.00000 0.00000 0.00085 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00211 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00004 -0.00008 160 2S 0.00000 -0.00031 -0.00006 -0.00114 0.00063 161 2PX 0.00001 -0.00025 -0.00010 0.00126 -0.00036 162 2PY -0.00003 -0.00052 -0.00004 -0.00555 -0.00008 163 2PZ -0.00007 -0.00011 0.00000 0.00040 -0.00007 164 3S -0.00125 -0.00159 -0.00088 -0.00134 -0.00107 165 3PX -0.00001 -0.00122 -0.00095 0.00417 -0.00229 166 3PY -0.00066 0.00079 -0.00029 -0.00734 -0.00088 167 3PZ -0.00109 -0.00153 -0.00024 -0.00092 -0.00201 168 4XX -0.00001 -0.00001 0.00001 -0.00005 -0.00017 169 4YY 0.00001 0.00013 0.00000 0.00045 0.00004 170 4ZZ 0.00001 -0.00001 0.00000 -0.00015 0.00013 171 4XY 0.00000 0.00006 0.00001 0.00010 0.00000 172 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 173 4YZ 0.00001 0.00004 0.00000 0.00005 0.00005 174 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 175 2S 0.00000 0.00001 -0.00001 0.00034 0.00028 176 17 H 1S 0.00000 0.00000 -0.00001 -0.00013 0.00008 177 2S 0.00009 0.00000 -0.00047 -0.00114 0.00026 178 18 H 1S -0.00018 -0.00044 -0.00007 -0.00434 -0.00163 179 2S -0.00240 -0.00628 -0.00033 -0.01432 -0.00559 180 19 H 1S 0.02928 0.02474 0.04420 0.04488 0.00940 181 2S 0.01957 0.01592 0.03011 0.03977 0.00697 182 20 H 1S -0.00007 -0.00056 -0.00007 -0.00415 0.00028 183 2S -0.00102 -0.00825 -0.00141 -0.01710 0.00085 184 21 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 185 2S 0.00002 0.00051 0.00001 0.00214 0.00013 186 22 H 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 187 2S 0.00002 0.00002 0.00040 0.00087 -0.00066 188 23 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 189 2S -0.00002 -0.00001 0.00011 0.00057 -0.00013 136 137 138 139 140 136 3PY 0.06130 137 3PZ 0.00000 0.10689 138 4XX 0.00000 0.00000 0.00089 139 4YY 0.00000 0.00000 -0.00009 0.00109 140 4ZZ 0.00000 0.00000 0.00008 -0.00004 0.00083 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S -0.00168 0.00000 0.00000 -0.00026 0.00000 145 2S 0.02394 0.00000 -0.00044 0.00350 -0.00045 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.01764 0.00000 -0.00107 0.00205 -0.00108 148 2PZ 0.00000 0.01949 0.00000 0.00000 0.00000 149 3S 0.01027 0.00000 -0.00151 0.00390 -0.00126 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00165 0.00000 -0.00160 0.00105 -0.00109 152 3PZ 0.00000 0.02986 0.00000 0.00000 0.00000 153 4XX -0.00160 0.00000 0.00001 -0.00003 0.00001 154 4YY 0.00105 0.00000 -0.00003 -0.00008 -0.00004 155 4ZZ -0.00109 0.00000 0.00001 -0.00004 0.00002 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00093 0.00000 0.00000 0.00000 159 15 C 1S 0.00010 -0.00005 0.00000 0.00000 0.00000 160 2S -0.00277 -0.00014 0.00000 0.00002 0.00000 161 2PX 0.00122 0.00002 0.00000 0.00001 0.00000 162 2PY -0.00558 0.00005 0.00000 0.00006 0.00000 163 2PZ -0.00030 -0.00055 0.00000 0.00002 0.00000 164 3S -0.00401 0.00039 -0.00001 0.00010 0.00004 165 3PX 0.00340 -0.00078 0.00009 -0.00007 -0.00002 166 3PY -0.00181 0.00071 0.00001 0.00013 0.00001 167 3PZ -0.00271 -0.00304 -0.00006 0.00006 0.00005 168 4XX -0.00005 0.00021 0.00000 0.00000 0.00000 169 4YY 0.00068 -0.00003 0.00000 0.00000 0.00000 170 4ZZ -0.00027 -0.00009 0.00000 0.00000 0.00000 171 4XY 0.00012 0.00003 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 173 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 175 2S 0.00037 -0.00010 0.00000 0.00000 0.00000 176 17 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 177 2S -0.00006 -0.00368 0.00002 0.00000 -0.00004 178 18 H 1S -0.00081 -0.00046 -0.00001 0.00008 -0.00001 179 2S -0.00279 -0.00005 -0.00027 0.00090 -0.00022 180 19 H 1S 0.01073 0.01898 -0.00018 -0.00076 0.00104 181 2S 0.00828 0.01792 0.00055 -0.00123 0.00199 182 20 H 1S -0.00325 0.00017 0.00000 0.00002 0.00000 183 2S -0.01372 -0.00029 0.00012 -0.00016 0.00013 184 21 H 1S 0.00031 0.00000 0.00000 0.00000 0.00000 185 2S 0.00380 -0.00002 0.00000 -0.00001 0.00000 186 22 H 1S 0.00004 0.00014 0.00000 0.00000 0.00000 187 2S 0.00043 0.00250 -0.00001 0.00000 -0.00001 188 23 H 1S -0.00002 0.00012 0.00000 0.00000 0.00000 189 2S -0.00023 0.00166 0.00000 0.00000 0.00000 141 142 143 144 145 141 4XY 0.00099 142 4XZ 0.00000 0.00070 143 4YZ 0.00000 0.00000 0.00115 144 14 C 1S 0.00000 0.00000 0.00000 2.05281 145 2S 0.00000 0.00000 0.00000 -0.01340 0.32265 146 2PX 0.00200 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00211 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.03015 0.20197 150 3PX 0.00085 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00093 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00116 -0.00602 154 4YY 0.00000 0.00000 0.00000 -0.00135 -0.00210 155 4ZZ 0.00000 0.00000 0.00000 -0.00123 -0.00449 156 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 -0.00020 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00057 160 2S 0.00002 0.00000 0.00001 -0.00053 0.01123 161 2PX 0.00000 0.00000 0.00005 -0.00132 0.02035 162 2PY 0.00006 0.00000 0.00002 -0.00062 0.00865 163 2PZ 0.00003 0.00000 0.00000 -0.00089 0.01335 164 3S 0.00015 0.00001 0.00009 -0.00052 0.01124 165 3PX 0.00001 0.00000 0.00017 -0.00090 0.01201 166 3PY 0.00015 0.00000 0.00005 -0.00052 0.00620 167 3PZ 0.00010 0.00000 0.00002 -0.00035 0.00406 168 4XX 0.00000 0.00000 0.00000 -0.00004 0.00053 169 4YY 0.00000 0.00000 0.00000 0.00002 -0.00043 170 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00017 171 4XY 0.00000 0.00000 0.00000 -0.00007 0.00081 172 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00120 173 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00064 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00015 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00001 -0.00001 0.00000 0.00001 178 18 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00000 179 2S 0.00009 -0.00008 0.00007 0.00000 0.00013 180 19 H 1S 0.00139 0.00183 0.00209 0.00000 -0.00017 181 2S 0.00032 0.00031 0.00048 0.00020 -0.00270 182 20 H 1S 0.00003 0.00000 0.00005 -0.00203 0.03114 183 2S 0.00015 0.00000 0.00023 -0.00130 0.01232 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 185 2S -0.00001 0.00000 0.00000 0.00017 -0.00235 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 146 147 148 149 150 146 2PX 0.37618 147 2PY 0.00000 0.41171 148 2PZ 0.00000 0.00000 0.38736 149 3S 0.00000 0.00000 0.00000 0.25658 150 3PX 0.10029 0.00000 0.00000 0.00000 0.11426 151 3PY 0.00000 0.07898 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.10135 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00337 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00179 0.00000 155 4ZZ 0.00000 0.00000 0.00000 -0.00184 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00140 -0.00060 -0.00088 0.00096 -0.00030 160 2S 0.02027 0.00924 0.01267 0.00473 0.01021 161 2PX 0.00210 0.01746 0.03752 0.00970 0.00202 162 2PY 0.01702 -0.00045 0.00691 0.01165 0.00728 163 2PZ 0.03191 0.00915 0.00068 0.00545 0.01119 164 3S 0.02305 0.00562 0.01236 -0.02025 0.01072 165 3PX 0.00116 0.00773 0.01952 -0.00121 0.01229 166 3PY 0.00726 -0.00014 0.00223 0.00445 0.00356 167 3PZ 0.01355 0.00383 0.00205 -0.00160 0.00864 168 4XX -0.00101 0.00076 0.00131 0.00117 -0.00155 169 4YY -0.00026 -0.00022 -0.00017 -0.00156 -0.00032 170 4ZZ 0.00038 0.00015 -0.00069 0.00065 0.00156 171 4XY 0.00030 -0.00002 0.00115 0.00020 0.00001 172 4XZ 0.00041 0.00093 0.00003 0.00042 -0.00002 173 4YZ 0.00119 -0.00001 0.00007 0.00019 0.00017 174 16 H 1S 0.00000 0.00000 0.00000 0.00005 -0.00002 175 2S 0.00002 0.00002 0.00040 0.00087 -0.00066 176 17 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 177 2S -0.00002 -0.00001 0.00011 0.00057 -0.00013 178 18 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 179 2S 0.00002 0.00051 0.00001 0.00214 0.00013 180 19 H 1S -0.00007 -0.00056 -0.00007 -0.00415 0.00028 181 2S -0.00102 -0.00826 -0.00141 -0.01710 0.00085 182 20 H 1S 0.02930 0.02466 0.04426 0.04488 0.00941 183 2S 0.01958 0.01587 0.03015 0.03978 0.00698 184 21 H 1S -0.00017 -0.00044 -0.00007 -0.00434 -0.00163 185 2S -0.00240 -0.00628 -0.00033 -0.01432 -0.00559 186 22 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 187 2S 0.00000 0.00001 -0.00001 0.00034 0.00028 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00013 0.00008 189 2S 0.00009 0.00000 -0.00047 -0.00114 0.00026 151 152 153 154 155 151 3PY 0.06131 152 3PZ 0.00000 0.10688 153 4XX 0.00000 0.00000 0.00089 154 4YY 0.00000 0.00000 -0.00009 0.00109 155 4ZZ 0.00000 0.00000 0.00008 -0.00004 0.00083 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00034 0.00043 -0.00003 0.00001 0.00000 160 2S 0.00243 0.00221 0.00044 -0.00044 0.00006 161 2PX 0.01164 0.01561 -0.00079 -0.00029 0.00047 162 2PY 0.00109 0.00050 0.00069 -0.00024 0.00022 163 2PZ 0.00378 0.00351 0.00099 -0.00034 -0.00053 164 3S -0.00089 -0.00142 0.00122 -0.00081 -0.00051 165 3PX 0.00970 0.01466 -0.00115 0.00014 0.00083 166 3PY 0.00214 -0.00102 0.00051 -0.00057 -0.00022 167 3PZ 0.00029 0.01108 0.00142 -0.00055 -0.00081 168 4XX 0.00070 0.00185 -0.00001 -0.00003 0.00001 169 4YY -0.00043 -0.00019 -0.00005 0.00004 -0.00005 170 4ZZ -0.00022 -0.00119 0.00005 -0.00005 0.00001 171 4XY 0.00000 0.00014 -0.00003 0.00000 -0.00004 172 4XZ 0.00017 0.00003 -0.00002 -0.00004 0.00001 173 4YZ -0.00001 0.00003 0.00000 0.00000 -0.00002 174 16 H 1S 0.00004 0.00014 0.00000 0.00000 0.00000 175 2S 0.00043 0.00250 -0.00001 0.00000 -0.00001 176 17 H 1S -0.00002 0.00012 0.00000 0.00000 0.00000 177 2S -0.00023 0.00166 0.00000 0.00000 0.00000 178 18 H 1S 0.00031 0.00000 0.00000 0.00000 0.00000 179 2S 0.00379 -0.00002 0.00000 -0.00001 0.00000 180 19 H 1S -0.00325 0.00017 0.00000 0.00002 0.00000 181 2S -0.01373 -0.00029 0.00012 -0.00016 0.00013 182 20 H 1S 0.01070 0.01901 -0.00018 -0.00076 0.00105 183 2S 0.00825 0.01794 0.00055 -0.00124 0.00199 184 21 H 1S -0.00081 -0.00046 -0.00001 0.00008 -0.00001 185 2S -0.00279 -0.00005 -0.00027 0.00090 -0.00022 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00037 -0.00009 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 189 2S -0.00006 -0.00367 0.00002 0.00000 -0.00004 156 157 158 159 160 156 4XY 0.00099 157 4XZ 0.00000 0.00070 158 4YZ 0.00000 0.00000 0.00115 159 15 C 1S -0.00008 -0.00009 -0.00006 2.05539 160 2S 0.00082 0.00098 0.00068 -0.01307 0.32425 161 2PX 0.00025 0.00038 0.00127 0.00000 0.00000 162 2PY -0.00001 0.00102 -0.00001 0.00000 0.00000 163 2PZ 0.00119 -0.00006 0.00005 0.00000 0.00000 164 3S 0.00049 0.00026 0.00033 -0.03818 0.23929 165 3PX -0.00001 -0.00001 0.00030 0.00000 0.00000 166 3PY -0.00001 0.00009 0.00003 0.00000 0.00000 167 3PZ 0.00025 0.00002 0.00004 0.00000 0.00000 168 4XX 0.00000 0.00001 -0.00008 -0.00091 -0.00868 169 4YY 0.00000 -0.00010 0.00000 -0.00143 0.00094 170 4ZZ -0.00010 0.00001 -0.00002 -0.00110 -0.00513 171 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 172 4XZ -0.00002 0.00004 0.00001 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 175 2S 0.00000 0.00000 0.00000 0.00019 -0.00269 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00008 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00002 180 19 H 1S 0.00003 0.00000 0.00005 0.00000 0.00000 181 2S 0.00015 0.00000 0.00023 0.00000 0.00013 182 20 H 1S 0.00139 0.00183 0.00209 0.00000 -0.00019 183 2S 0.00032 0.00031 0.00048 0.00026 -0.00339 184 21 H 1S 0.00004 -0.00001 0.00002 -0.00195 0.03087 185 2S 0.00009 -0.00008 0.00007 -0.00123 0.01240 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00009 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 189 2S 0.00000 -0.00001 -0.00001 0.00020 -0.00357 161 162 163 164 165 161 2PX 0.36205 162 2PY 0.00000 0.40928 163 2PZ 0.00000 0.00000 0.38252 164 3S 0.00000 0.00000 0.00000 0.32238 165 3PX 0.10856 0.00000 0.00000 0.00000 0.11518 166 3PY 0.00000 0.07772 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09772 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00704 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00244 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00412 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00024 0.00000 -0.00029 -0.00205 -0.00186 175 2S -0.00597 -0.00013 -0.00244 -0.01204 -0.01216 176 17 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 177 2S 0.00001 0.00012 0.00023 -0.00007 0.00004 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00020 0.00005 180 19 H 1S 0.00000 0.00000 0.00000 0.00011 0.00013 181 2S 0.00023 0.00018 0.00012 0.00174 0.00165 182 20 H 1S -0.00036 0.00000 -0.00035 -0.00419 -0.00265 183 2S -0.00590 0.00001 -0.00530 -0.01533 -0.01112 184 21 H 1S 0.00198 0.09590 0.00074 0.04336 0.00041 185 2S 0.00047 0.06347 0.00052 0.02277 -0.00095 186 22 H 1S 0.00000 0.00000 0.00000 0.00003 0.00005 187 2S 0.00011 0.00015 0.00007 0.00051 0.00091 188 23 H 1S 0.00001 -0.00001 -0.00043 -0.00123 -0.00006 189 2S -0.00015 -0.00012 -0.00646 -0.00414 -0.00073 166 167 168 169 170 166 3PY 0.06050 167 3PZ 0.00000 0.09827 168 4XX 0.00000 0.00000 0.00146 169 4YY 0.00000 0.00000 -0.00016 0.00182 170 4ZZ 0.00000 0.00000 0.00002 -0.00025 0.00145 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00011 0.00005 0.00003 0.00000 0.00001 175 2S -0.00024 0.00530 0.00053 -0.00014 -0.00022 176 17 H 1S -0.00013 0.00024 0.00000 0.00000 0.00000 177 2S -0.00032 0.00190 0.00001 -0.00002 0.00000 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00011 0.00001 0.00000 0.00000 0.00000 180 19 H 1S 0.00005 0.00007 0.00000 0.00000 0.00000 181 2S 0.00107 0.00078 0.00000 -0.00002 0.00000 182 20 H 1S -0.00011 -0.00110 0.00003 -0.00001 0.00005 183 2S -0.00023 -0.00439 0.00020 -0.00033 0.00061 184 21 H 1S 0.04370 0.00038 -0.00104 0.00734 -0.00119 185 2S 0.04289 0.00002 -0.00178 0.00672 -0.00309 186 22 H 1S -0.00005 0.00003 0.00000 0.00000 0.00000 187 2S -0.00014 0.00000 0.00000 -0.00002 0.00001 188 23 H 1S 0.00016 -0.00549 0.00000 0.00000 0.00013 189 2S 0.00036 -0.01724 -0.00002 -0.00013 0.00070 171 172 173 174 175 171 4XY 0.00050 172 4XZ 0.00000 0.00080 173 4YZ 0.00000 0.00000 0.00069 174 16 H 1S 0.00000 0.00008 0.00000 0.21431 175 2S -0.00001 0.00032 -0.00002 0.11233 0.16971 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00043 177 2S 0.00000 0.00000 -0.00001 0.00040 0.00383 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 183 2S -0.00002 0.00007 -0.00001 0.00000 -0.00019 184 21 H 1S 0.00026 0.00001 0.00009 -0.00001 -0.00045 185 2S 0.00006 0.00000 0.00001 -0.00029 0.00004 186 22 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00191 187 2S 0.00000 0.00000 0.00000 -0.00191 -0.01016 188 23 H 1S 0.00000 0.00002 0.00000 -0.00048 -0.00801 189 2S 0.00000 0.00009 -0.00003 -0.00779 -0.02449 176 177 178 179 180 176 17 H 1S 0.21401 177 2S 0.11460 0.16112 178 18 H 1S 0.00000 -0.00019 0.21712 179 2S -0.00016 -0.00046 0.11481 0.16355 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00097 0.21682 181 2S 0.00000 -0.00004 -0.00090 -0.00558 0.11750 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00001 0.00000 -0.00013 -0.00094 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 186 22 H 1S -0.00048 -0.00779 -0.00001 -0.00029 0.00000 187 2S -0.00801 -0.02450 -0.00045 0.00004 0.00000 188 23 H 1S -0.00006 -0.00211 0.00000 0.00000 0.00000 189 2S -0.00211 -0.00891 0.00000 -0.00012 0.00000 181 182 183 184 185 181 2S 0.17042 182 20 H 1S -0.00094 0.21682 183 2S -0.00557 0.11750 0.17042 184 21 H 1S 0.00000 -0.00001 -0.00090 0.21712 185 2S -0.00013 -0.00097 -0.00558 0.11481 0.16356 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00019 0.00000 0.00002 0.00000 -0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 189 2S 0.00001 0.00000 -0.00004 -0.00019 -0.00046 186 187 188 189 186 22 H 1S 0.21431 187 2S 0.11234 0.16973 188 23 H 1S 0.00000 0.00043 0.21401 189 2S 0.00040 0.00383 0.11460 0.16112 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.71310 3 2PX 0.70864 4 2PY 0.51736 5 2PZ 0.73276 6 3S 0.47412 7 3PX 0.23610 8 3PY 0.10667 9 3PZ 0.25035 10 4XX 0.01192 11 4YY 0.00118 12 4ZZ 0.01379 13 4XY 0.01804 14 4XZ 0.00777 15 4YZ 0.01627 16 2 C 1S 1.99238 17 2S 0.70396 18 2PX 0.58745 19 2PY 0.75201 20 2PZ 0.65503 21 3S 0.50407 22 3PX 0.23748 23 3PY 0.17143 24 3PZ 0.27958 25 4XX -0.00693 26 4YY 0.00816 27 4ZZ -0.00344 28 4XY 0.01082 29 4XZ 0.01094 30 4YZ 0.01430 31 3 C 1S 1.99238 32 2S 0.70395 33 2PX 0.58745 34 2PY 0.75195 35 2PZ 0.65509 36 3S 0.50409 37 3PX 0.23755 38 3PY 0.17145 39 3PZ 0.27952 40 4XX -0.00693 41 4YY 0.00815 42 4ZZ -0.00342 43 4XY 0.01082 44 4XZ 0.01094 45 4YZ 0.01430 46 4 H 1S 0.53862 47 2S 0.30641 48 5 H 1S 0.53904 49 2S 0.31145 50 6 H 1S 0.53223 51 2S 0.29826 52 7 H 1S 0.53223 53 2S 0.29826 54 8 O 1S 1.99238 55 2S 0.89917 56 2PX 0.93240 57 2PY 0.94933 58 2PZ 1.01548 59 3S 1.02324 60 3PX 0.52032 61 3PY 0.56559 62 3PZ 0.58456 63 4XX 0.00086 64 4YY -0.00162 65 4ZZ -0.00654 66 4XY 0.00754 67 4XZ 0.00382 68 4YZ 0.00628 69 9 O 1S 1.99238 70 2S 0.89918 71 2PX 0.93239 72 2PY 0.94931 73 2PZ 1.01551 74 3S 1.02324 75 3PX 0.52030 76 3PY 0.56556 77 3PZ 0.58460 78 4XX 0.00086 79 4YY -0.00162 80 4ZZ -0.00654 81 4XY 0.00754 82 4XZ 0.00382 83 4YZ 0.00628 84 10 C 1S 1.99221 85 2S 0.68102 86 2PX 0.71911 87 2PY 0.68985 88 2PZ 0.69610 89 3S 0.58731 90 3PX 0.33867 91 3PY 0.26392 92 3PZ 0.28324 93 4XX 0.00486 94 4YY -0.00227 95 4ZZ -0.00063 96 4XY 0.00703 97 4XZ 0.00957 98 4YZ 0.00772 99 11 C 1S 1.99221 100 2S 0.68102 101 2PX 0.71909 102 2PY 0.68985 103 2PZ 0.69612 104 3S 0.58732 105 3PX 0.33865 106 3PY 0.26386 107 3PZ 0.28332 108 4XX 0.00486 109 4YY -0.00227 110 4ZZ -0.00063 111 4XY 0.00702 112 4XZ 0.00957 113 4YZ 0.00772 114 12 C 1S 1.99281 115 2S 0.70142 116 2PX 0.62544 117 2PY 0.72166 118 2PZ 0.68154 119 3S 0.60318 120 3PX 0.30462 121 3PY 0.25717 122 3PZ 0.25876 123 4XX -0.01401 124 4YY 0.01101 125 4ZZ -0.00501 126 4XY 0.00445 127 4XZ 0.00748 128 4YZ 0.00652 129 13 C 1S 1.99197 130 2S 0.70230 131 2PX 0.66077 132 2PY 0.74643 133 2PZ 0.67728 134 3S 0.50065 135 3PX 0.30133 136 3PY 0.20194 137 3PZ 0.31646 138 4XX -0.00999 139 4YY 0.00141 140 4ZZ -0.00732 141 4XY 0.00900 142 4XZ 0.00562 143 4YZ 0.00981 144 14 C 1S 1.99197 145 2S 0.70230 146 2PX 0.66078 147 2PY 0.74643 148 2PZ 0.67728 149 3S 0.50063 150 3PX 0.30135 151 3PY 0.20191 152 3PZ 0.31649 153 4XX -0.00998 154 4YY 0.00140 155 4ZZ -0.00732 156 4XY 0.00900 157 4XZ 0.00562 158 4YZ 0.00981 159 15 C 1S 1.99281 160 2S 0.70141 161 2PX 0.62540 162 2PY 0.72166 163 2PZ 0.68158 164 3S 0.60321 165 3PX 0.30464 166 3PY 0.25720 167 3PZ 0.25872 168 4XX -0.01401 169 4YY 0.01101 170 4ZZ -0.00501 171 4XY 0.00445 172 4XZ 0.00748 173 4YZ 0.00652 174 16 H 1S 0.52754 175 2S 0.32787 176 17 H 1S 0.52593 177 2S 0.33047 178 18 H 1S 0.53364 179 2S 0.33920 180 19 H 1S 0.53332 181 2S 0.35120 182 20 H 1S 0.53332 183 2S 0.35120 184 21 H 1S 0.53365 185 2S 0.33921 186 22 H 1S 0.52756 187 2S 0.32790 188 23 H 1S 0.52594 189 2S 0.33048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680539 -0.052118 -0.052129 0.364821 0.357240 0.005572 2 C -0.052118 4.956491 0.452976 0.003054 0.005195 0.382440 3 C -0.052129 0.452976 4.956555 0.003052 0.005198 -0.039912 4 H 0.364821 0.003054 0.003052 0.610405 -0.062046 0.000111 5 H 0.357240 0.005195 0.005198 -0.062046 0.641439 -0.000368 6 H 0.005572 0.382440 -0.039912 0.000111 -0.000368 0.551251 7 H 0.005571 -0.039908 0.382451 0.000111 -0.000368 -0.001042 8 O 0.246431 -0.032241 0.209147 -0.037532 -0.047717 0.002416 9 O 0.246431 0.209155 -0.032242 -0.037534 -0.047721 -0.037950 10 C -0.000417 -0.018640 -0.009662 0.000097 0.000558 0.000292 11 C -0.000418 -0.009643 -0.018634 0.000098 0.000555 0.001368 12 C 0.000315 0.159121 -0.011949 -0.000132 0.000908 -0.031327 13 C -0.000147 -0.034459 -0.033000 0.000013 -0.000070 -0.006345 14 C -0.000148 -0.033010 -0.034461 0.000013 -0.000070 0.002522 15 C 0.000316 -0.011953 0.159133 -0.000132 0.000907 0.001796 16 H -0.000781 0.001400 -0.012470 0.000316 -0.001634 -0.000069 17 H -0.000022 0.002674 0.000377 -0.000002 0.000046 -0.000098 18 H -0.000094 -0.014277 0.001869 0.000001 0.000011 -0.001370 19 H 0.000000 0.001181 -0.000002 0.000000 0.000000 0.000554 20 H 0.000000 -0.000002 0.001182 0.000000 0.000000 0.000003 21 H -0.000094 0.001870 -0.014280 0.000001 0.000011 -0.000049 22 H -0.000779 -0.012452 0.001399 0.000316 -0.001633 0.000686 23 H -0.000022 0.000377 0.002675 -0.000002 0.000046 0.000006 7 8 9 10 11 12 1 C 0.005571 0.246431 0.246431 -0.000417 -0.000418 0.000315 2 C -0.039908 -0.032241 0.209155 -0.018640 -0.009643 0.159121 3 C 0.382451 0.209147 -0.032242 -0.009662 -0.018634 -0.011949 4 H 0.000111 -0.037532 -0.037534 0.000097 0.000098 -0.000132 5 H -0.000368 -0.047717 -0.047721 0.000558 0.000555 0.000908 6 H -0.001042 0.002416 -0.037950 0.000292 0.001368 -0.031327 7 H 0.551265 -0.037955 0.002414 0.001367 0.000292 0.001796 8 O -0.037955 8.238503 -0.040234 -0.007193 0.001089 -0.000633 9 O 0.002414 -0.040234 8.238501 0.001086 -0.007166 -0.021086 10 C 0.001367 -0.007193 0.001086 5.061530 0.339181 -0.035364 11 C 0.000292 0.001089 -0.007166 0.339181 5.061466 0.375303 12 C 0.001796 -0.000633 -0.021086 -0.035364 0.375303 5.029740 13 C 0.002520 0.000993 0.001072 -0.030720 -0.021558 0.511381 14 C -0.006348 0.001072 0.000993 -0.021555 -0.030721 -0.044498 15 C -0.031340 -0.021070 -0.000630 0.375295 -0.035371 -0.023857 16 H 0.000688 0.016380 -0.000046 0.352019 -0.030474 0.001752 17 H 0.000006 -0.000035 0.000097 -0.032922 0.372528 -0.038351 18 H -0.000049 -0.000023 0.001401 0.005444 -0.050000 0.363142 19 H 0.000003 0.000002 -0.000032 -0.000188 0.005456 -0.053715 20 H 0.000552 -0.000032 0.000002 0.005456 -0.000188 0.006255 21 H -0.001371 0.001398 -0.000023 -0.050001 0.005444 0.000206 22 H -0.000069 -0.000047 0.016353 -0.030483 0.352022 -0.034006 23 H -0.000098 0.000098 -0.000035 0.372519 -0.032919 0.002049 13 14 15 16 17 18 1 C -0.000147 -0.000148 0.000316 -0.000781 -0.000022 -0.000094 2 C -0.034459 -0.033010 -0.011953 0.001400 0.002674 -0.014277 3 C -0.033000 -0.034461 0.159133 -0.012470 0.000377 0.001869 4 H 0.000013 0.000013 -0.000132 0.000316 -0.000002 0.000001 5 H -0.000070 -0.000070 0.000907 -0.001634 0.000046 0.000011 6 H -0.006345 0.002522 0.001796 -0.000069 -0.000098 -0.001370 7 H 0.002520 -0.006348 -0.031340 0.000688 0.000006 -0.000049 8 O 0.000993 0.001072 -0.021070 0.016380 -0.000035 -0.000023 9 O 0.001072 0.000993 -0.000630 -0.000046 0.000097 0.001401 10 C -0.030720 -0.021555 0.375295 0.352019 -0.032922 0.005444 11 C -0.021558 -0.030721 -0.035371 -0.030474 0.372528 -0.050000 12 C 0.511381 -0.044498 -0.023857 0.001752 -0.038351 0.363142 13 C 4.926683 0.551169 -0.044480 0.000943 -0.006113 -0.041430 14 C 0.551169 4.926703 0.511376 0.003917 0.002114 0.007152 15 C -0.044480 0.511376 5.029762 -0.034015 0.002049 0.000206 16 H 0.000943 0.003917 -0.034015 0.608676 0.004663 -0.000175 17 H -0.006113 0.002114 0.002049 0.004663 0.604321 -0.000810 18 H -0.041430 0.007152 0.000206 -0.000175 -0.000810 0.610276 19 H 0.368703 -0.050676 0.006255 0.000016 -0.000043 -0.007465 20 H -0.050674 0.368707 -0.053715 -0.000192 0.000006 -0.000136 21 H 0.007152 -0.041430 0.363139 -0.000700 -0.000125 -0.000004 22 H 0.003918 0.000943 0.001753 -0.014023 -0.040775 -0.000703 23 H 0.002112 -0.006107 -0.038343 -0.040773 -0.013178 -0.000125 19 20 21 22 23 1 C 0.000000 0.000000 -0.000094 -0.000779 -0.000022 2 C 0.001181 -0.000002 0.001870 -0.012452 0.000377 3 C -0.000002 0.001182 -0.014280 0.001399 0.002675 4 H 0.000000 0.000000 0.000001 0.000316 -0.000002 5 H 0.000000 0.000000 0.000011 -0.001633 0.000046 6 H 0.000554 0.000003 -0.000049 0.000686 0.000006 7 H 0.000003 0.000552 -0.001371 -0.000069 -0.000098 8 O 0.000002 -0.000032 0.001398 -0.000047 0.000098 9 O -0.000032 0.000002 -0.000023 0.016353 -0.000035 10 C -0.000188 0.005456 -0.050001 -0.030483 0.372519 11 C 0.005456 -0.000188 0.005444 0.352022 -0.032919 12 C -0.053715 0.006255 0.000206 -0.034006 0.002049 13 C 0.368703 -0.050674 0.007152 0.003918 0.002112 14 C -0.050676 0.368707 -0.041430 0.000943 -0.006107 15 C 0.006255 -0.053715 0.363139 0.001753 -0.038343 16 H 0.000016 -0.000192 -0.000700 -0.014023 -0.040773 17 H -0.000043 0.000006 -0.000125 -0.040775 -0.013178 18 H -0.007465 -0.000136 -0.000004 -0.000703 -0.000125 19 H 0.622247 -0.007451 -0.000136 -0.000192 0.000006 20 H -0.007451 0.622247 -0.007466 0.000016 -0.000043 21 H -0.000136 -0.007466 0.610295 -0.000175 -0.000812 22 H -0.000192 0.000016 -0.000175 0.608728 0.004662 23 H 0.000006 -0.000043 -0.000812 0.004662 0.604328 Mulliken charges: 1 1 C 0.199932 2 C 0.082769 3 C 0.082725 4 H 0.154971 5 H 0.149511 6 H 0.169514 7 H 0.169511 8 O -0.492818 9 O -0.492808 10 C -0.277701 11 C -0.277709 12 C -0.157049 13 C -0.107663 14 C -0.107657 15 C -0.157079 16 H 0.144582 17 H 0.143593 18 H 0.127160 19 H 0.115476 20 H 0.115474 21 H 0.127149 22 H 0.144541 23 H 0.143579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504414 2 C 0.252283 3 C 0.252236 8 O -0.492818 9 O -0.492808 10 C 0.010460 11 C 0.010424 12 C -0.029889 13 C 0.007813 14 C 0.007817 15 C -0.029930 APT charges: 1 1 C -0.539917 2 C -0.365114 3 C -0.365269 4 H 0.630517 5 H 0.320083 6 H 0.517945 7 H 0.517985 8 O -0.345496 9 O -0.345477 10 C -0.861162 11 C -0.861237 12 C -0.592898 13 C -0.484298 14 C -0.484334 15 C -0.592994 16 H 0.334887 17 H 0.546149 18 H 0.460197 19 H 0.584547 20 H 0.584557 21 H 0.460254 22 H 0.334916 23 H 0.546159 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410682 2 C 0.152831 3 C 0.152716 8 O -0.345496 9 O -0.345477 10 C 0.019884 11 C 0.019828 12 C -0.132701 13 C 0.100249 14 C 0.100223 15 C -0.132739 Electronic spatial extent (au): = 1390.8286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3107 Y= 0.0001 Z= -0.2101 Tot= 0.3751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8577 YY= -66.1585 ZZ= -61.7284 XY= -0.0008 XZ= 2.6009 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2762 YY= -1.5770 ZZ= 2.8531 XY= -0.0008 XZ= 2.6009 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8830 YYY= 0.0041 ZZZ= -2.9486 XYY= -5.2691 XXY= -0.0014 XXZ= 1.4946 XZZ= 3.9426 YZZ= -0.0013 YYZ= -5.0904 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5901 YYYY= -454.7205 ZZZZ= -407.1438 XXXY= -0.0085 XXXZ= 19.5255 YYYX= -0.0014 YYYZ= -0.0002 ZZZX= -0.3683 ZZZY= 0.0056 XXYY= -253.5474 XXZZ= -216.4260 YYZZ= -137.9508 XXYZ= -0.0058 YYXZ= 3.5037 ZZXY= 0.0023 N-N= 6.604950221969D+02 E-N=-2.486044073820D+03 KE= 4.958094799124D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170435 29.026817 2 O -19.170431 29.026981 3 O -10.293258 15.889667 4 O -10.241241 15.882510 5 O -10.240713 15.893947 6 O -10.188199 15.891587 7 O -10.188174 15.884899 8 O -10.180502 15.882661 9 O -10.180305 15.889287 10 O -10.166790 15.876189 11 O -10.166278 15.886106 12 O -1.088071 2.283557 13 O -0.999384 2.767629 14 O -0.835081 1.394710 15 O -0.760557 1.677538 16 O -0.734135 1.497478 17 O -0.732310 1.513670 18 O -0.641315 1.900746 19 O -0.612376 1.610854 20 O -0.599427 1.542387 21 O -0.587122 1.401539 22 O -0.527543 1.247169 23 O -0.511447 1.103930 24 O -0.493560 1.049516 25 O -0.470947 1.359558 26 O -0.443157 1.027867 27 O -0.442936 1.608600 28 O -0.434995 1.689928 29 O -0.406473 1.392580 30 O -0.399562 1.219083 31 O -0.388384 1.811958 32 O -0.385876 1.223318 33 O -0.372180 1.422688 34 O -0.355785 1.384905 35 O -0.347158 2.474141 36 O -0.324459 1.482303 37 O -0.317520 1.405684 38 O -0.313643 1.773925 39 O -0.279438 1.502749 40 O -0.202591 1.352074 41 O -0.183878 1.752001 42 V 0.000728 1.510748 43 V 0.017754 1.637683 44 V 0.080535 0.954730 45 V 0.107045 1.041115 46 V 0.113921 1.991294 47 V 0.120996 0.961914 48 V 0.125976 1.514137 49 V 0.132783 1.334263 50 V 0.144508 1.274066 51 V 0.146390 1.254357 52 V 0.164464 1.925026 53 V 0.168393 1.646637 54 V 0.175844 1.299086 55 V 0.191582 1.262932 56 V 0.192287 1.997536 57 V 0.203079 1.233134 58 V 0.228744 1.229030 59 V 0.235382 1.167276 60 V 0.242940 1.427078 61 V 0.252975 1.464690 62 V 0.309581 1.689275 63 V 0.313853 1.508059 64 V 0.327888 1.919181 65 V 0.358490 2.545361 66 V 0.437485 1.981484 67 V 0.471551 1.808739 68 V 0.475927 1.813634 69 V 0.493240 1.677288 70 V 0.513325 2.067486 71 V 0.522683 1.954510 72 V 0.542348 2.476080 73 V 0.544424 1.921201 74 V 0.552826 1.951602 75 V 0.561822 2.276911 76 V 0.574675 2.142246 77 V 0.605493 2.269724 78 V 0.618999 1.980622 79 V 0.636787 1.989849 80 V 0.646232 2.490685 81 V 0.677819 2.473535 82 V 0.688282 2.500573 83 V 0.708617 2.479197 84 V 0.722629 2.480960 85 V 0.745062 2.569255 86 V 0.771351 2.526170 87 V 0.778568 2.228766 88 V 0.801062 2.668540 89 V 0.807664 2.458928 90 V 0.816139 2.575640 91 V 0.834055 2.514350 92 V 0.850854 2.703620 93 V 0.851664 2.261167 94 V 0.856995 2.778681 95 V 0.881765 2.806085 96 V 0.882706 2.626966 97 V 0.888651 2.727631 98 V 0.893925 2.460767 99 V 0.896012 2.577695 100 V 0.913982 2.683424 101 V 0.924717 2.583941 102 V 0.941923 2.582377 103 V 0.952608 2.695658 104 V 1.007918 2.239738 105 V 1.014852 2.432026 106 V 1.026752 2.835813 107 V 1.038002 2.336721 108 V 1.097701 3.175934 109 V 1.098688 2.941463 110 V 1.129624 2.461420 111 V 1.187445 2.701638 112 V 1.188661 3.037108 113 V 1.223289 2.411702 114 V 1.236783 2.496296 115 V 1.281799 2.619780 116 V 1.292374 2.575658 117 V 1.378430 2.658514 118 V 1.379593 2.833264 119 V 1.428301 2.612459 120 V 1.444444 2.590107 121 V 1.451061 2.632995 122 V 1.482597 2.611925 123 V 1.502785 2.854268 124 V 1.518752 2.815174 125 V 1.531078 2.760522 126 V 1.622069 2.793410 127 V 1.647090 2.765026 128 V 1.665597 2.877723 129 V 1.713840 2.911135 130 V 1.736639 2.905661 131 V 1.772008 2.929601 132 V 1.775581 3.074905 133 V 1.795625 3.099238 134 V 1.855930 3.224008 135 V 1.862812 3.107683 136 V 1.899422 3.317448 137 V 1.915605 3.229674 138 V 1.931421 3.860246 139 V 1.969227 3.391349 140 V 1.987799 3.402608 141 V 1.993947 3.617429 142 V 2.005307 3.415384 143 V 2.027562 3.666175 144 V 2.032430 3.533242 145 V 2.057496 3.452220 146 V 2.104219 3.471026 147 V 2.128615 3.540777 148 V 2.158745 3.709489 149 V 2.163832 3.696154 150 V 2.218007 3.479188 151 V 2.240097 3.497874 152 V 2.258255 3.596274 153 V 2.270180 3.522984 154 V 2.304389 3.965231 155 V 2.314260 3.629667 156 V 2.320744 3.612375 157 V 2.385447 3.744585 158 V 2.409854 3.826008 159 V 2.411507 3.714479 160 V 2.445102 3.898514 161 V 2.457682 3.856339 162 V 2.484116 3.901099 163 V 2.525470 3.951518 164 V 2.547614 4.029949 165 V 2.595631 4.300156 166 V 2.629213 4.423049 167 V 2.673315 4.227665 168 V 2.691277 4.250858 169 V 2.698558 4.367702 170 V 2.704143 4.335461 171 V 2.737021 4.261368 172 V 2.756548 4.301645 173 V 2.834014 4.415813 174 V 2.849219 4.641288 175 V 2.859940 4.635436 176 V 2.945404 4.770597 177 V 3.118544 4.888289 178 V 3.142409 4.867346 179 V 4.014565 10.856369 180 V 4.145410 10.684813 181 V 4.149628 10.153383 182 V 4.251763 10.325680 183 V 4.276313 10.302768 184 V 4.373823 10.564916 185 V 4.412385 10.414749 186 V 4.467979 10.422161 187 V 4.512073 10.458697 188 V 4.677937 10.784356 189 V 4.940994 11.865054 Total kinetic energy from orbitals= 4.958094799124D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.519 0.001 175.145 1.191 0.020 128.426 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 -0.021049212 0.000007973 -0.021551738 2 6 0.001348082 0.021218078 0.022383497 3 6 0.001342700 -0.021230745 0.022355732 4 1 0.000678147 -0.000000804 0.008315466 5 1 0.007446510 -0.000006203 -0.001851201 6 1 0.003599427 -0.005361180 -0.009566456 7 1 0.003601080 0.005367440 -0.009564826 8 8 0.007541078 0.017451941 -0.001531497 9 8 0.007544502 -0.017450223 -0.001531798 10 6 0.000902341 -0.008994344 0.012531413 11 6 0.000895271 0.008975533 0.012541245 12 6 0.019796075 -0.001103524 -0.007036975 13 6 -0.018764462 -0.018662774 0.000426235 14 6 -0.018763395 0.018666930 0.000438620 15 6 0.019797489 0.001098427 -0.007019757 16 1 -0.008488879 0.000247172 -0.003080615 17 1 0.004648011 -0.001708441 -0.004547058 18 1 -0.004470032 0.000260874 0.000202590 19 1 0.000353120 0.000823020 -0.002240866 20 1 0.000352206 -0.000821114 -0.002241419 21 1 -0.004466153 -0.000255709 0.000202662 22 1 -0.008484080 -0.000235927 -0.003086513 23 1 0.004640177 0.001713599 -0.004546741 ------------------------------------------------------------------- Cartesian Forces: Max 0.022383497 RMS 0.010075425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015317102 RMS 0.003644930 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 --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02292 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04732 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08245 0.08439 0.08849 0.09480 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18888 0.23094 0.23915 0.25539 Eigenvalues --- 0.26082 0.27579 0.28273 0.29851 0.30387 Eigenvalues --- 0.31019 0.32081 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36145 0.38803 0.38927 Eigenvalues --- 0.40716 0.40996 0.43345 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.55204 -0.55203 0.18651 -0.18642 -0.13888 D23 R5 D19 D15 D97 1 0.13880 0.13840 0.11770 -0.11769 0.11477 RFO step: Lambda0=4.427596566D-03 Lambda=-1.42283444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03192207 RMS(Int)= 0.00050430 Iteration 2 RMS(Cart)= 0.00052619 RMS(Int)= 0.00021436 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07529 -0.00199 0.00000 0.00038 0.00038 2.07567 R2 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 R3 2.74458 -0.01322 0.00000 -0.03747 -0.03752 2.70706 R4 2.74459 -0.01322 0.00000 -0.03748 -0.03753 2.70706 R5 2.64725 0.00405 0.00000 -0.01758 -0.01703 2.63022 R6 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R7 2.66899 -0.00857 0.00000 -0.02610 -0.02629 2.64269 R8 4.05263 0.00080 0.00000 0.17502 0.17519 4.22782 R9 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R10 2.66905 -0.00857 0.00000 -0.02612 -0.02632 2.64273 R11 4.05228 0.00081 0.00000 0.17519 0.17536 4.22764 R12 4.29322 0.00202 0.00000 0.05758 0.05764 4.35086 R13 4.29190 0.00202 0.00000 0.05764 0.05770 4.34960 R14 2.91200 0.00338 0.00000 0.02077 0.02069 2.93269 R15 2.84864 0.00304 0.00000 0.00833 0.00846 2.85710 R16 2.09495 -0.00749 0.00000 -0.01619 -0.01604 2.07891 R17 2.09782 -0.00669 0.00000 -0.01455 -0.01455 2.08327 R18 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R19 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08328 R20 2.09494 -0.00748 0.00000 -0.01618 -0.01603 2.07891 R21 2.62798 0.01531 0.00000 -0.00359 -0.00384 2.62414 R22 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R23 2.65755 -0.01365 0.00000 -0.00165 -0.00217 2.65538 R24 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R25 2.62799 0.01532 0.00000 -0.00359 -0.00384 2.62415 R26 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R27 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 A1 2.02280 -0.00536 0.00000 -0.05673 -0.05654 1.96627 A2 1.88854 0.00115 0.00000 0.01768 0.01732 1.90586 A3 1.88853 0.00115 0.00000 0.01769 0.01733 1.90586 A4 1.89793 -0.00031 0.00000 0.00780 0.00756 1.90549 A5 1.89786 -0.00031 0.00000 0.00781 0.00758 1.90544 A6 1.86180 0.00452 0.00000 0.01073 0.01080 1.87260 A7 2.30122 -0.00511 0.00000 -0.03763 -0.03742 2.26380 A8 1.90602 -0.00242 0.00000 -0.00155 -0.00170 1.90432 A9 1.88085 -0.00063 0.00000 -0.00867 -0.00862 1.87224 A10 1.94103 0.00391 0.00000 0.03387 0.03377 1.97480 A11 1.53283 0.00303 0.00000 0.00503 0.00436 1.53719 A12 1.79108 0.00538 0.00000 0.01995 0.01979 1.81087 A13 2.30120 -0.00511 0.00000 -0.03761 -0.03740 2.26380 A14 1.90596 -0.00242 0.00000 -0.00154 -0.00169 1.90426 A15 1.88094 -0.00063 0.00000 -0.00869 -0.00864 1.87230 A16 1.94097 0.00391 0.00000 0.03388 0.03378 1.97475 A17 1.53282 0.00303 0.00000 0.00501 0.00435 1.53717 A18 1.79128 0.00538 0.00000 0.01993 0.01977 1.81105 A19 1.81147 -0.00010 0.00000 -0.00094 -0.00095 1.81051 A20 1.81208 -0.00010 0.00000 -0.00100 -0.00102 1.81106 A21 1.07227 -0.00008 0.00000 -0.00571 -0.00590 1.06637 A22 1.87454 0.00012 0.00000 -0.00452 -0.00452 1.87002 A23 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A24 1.96885 -0.00116 0.00000 -0.00095 -0.00131 1.96754 A25 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A26 1.91233 0.00039 0.00000 -0.00332 -0.00303 1.90929 A27 1.91809 -0.00015 0.00000 0.00342 0.00381 1.92190 A28 1.88383 0.00038 0.00000 -0.00511 -0.00515 1.87868 A29 1.84595 -0.00035 0.00000 -0.00169 -0.00182 1.84413 A30 1.96889 -0.00115 0.00000 -0.00094 -0.00131 1.96758 A31 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A32 1.93014 0.00093 0.00000 0.00724 0.00706 1.93719 A33 1.88375 0.00038 0.00000 -0.00510 -0.00514 1.87861 A34 1.91819 -0.00015 0.00000 0.00340 0.00379 1.92197 A35 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A36 1.69716 -0.00309 0.00000 -0.03396 -0.03403 1.66313 A37 1.66887 0.00669 0.00000 0.03134 0.03112 1.69998 A38 1.71088 0.00004 0.00000 0.00502 0.00553 1.71641 A39 2.09767 -0.00051 0.00000 0.00061 0.00111 2.09878 A40 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A41 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09359 A42 2.05849 -0.00022 0.00000 0.00587 0.00564 2.06414 A43 2.11454 -0.00009 0.00000 -0.00847 -0.00856 2.10598 A44 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A45 2.05851 -0.00022 0.00000 0.00588 0.00565 2.06415 A46 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A47 2.11453 -0.00009 0.00000 -0.00848 -0.00856 2.10597 A48 1.69699 -0.00309 0.00000 -0.03397 -0.03403 1.66295 A49 1.66908 0.00669 0.00000 0.03130 0.03107 1.70015 A50 1.71097 0.00004 0.00000 0.00501 0.00551 1.71648 A51 2.09770 -0.00051 0.00000 0.00062 0.00112 2.09882 A52 2.00366 0.00024 0.00000 0.01006 0.01001 2.01367 A53 2.10632 -0.00134 0.00000 -0.01237 -0.01279 2.09354 A54 2.14656 -0.00066 0.00000 0.00470 0.00484 2.15140 A55 2.14696 -0.00067 0.00000 0.00469 0.00483 2.15179 D1 -2.58737 -0.00006 0.00000 -0.00315 -0.00325 -2.59061 D2 2.58800 0.00006 0.00000 0.00309 0.00319 2.59119 D3 -0.45619 -0.00257 0.00000 -0.01375 -0.01390 -0.47009 D4 -1.56401 -0.00246 0.00000 -0.00751 -0.00746 -1.57147 D5 1.56471 0.00246 0.00000 0.00743 0.00738 1.57209 D6 0.45688 0.00257 0.00000 0.01367 0.01382 0.47070 D7 -2.08520 -0.00575 0.00000 -0.05534 -0.05566 -2.14086 D8 1.98726 0.00038 0.00000 -0.00159 -0.00168 1.98558 D9 -0.05678 -0.00152 0.00000 -0.02047 -0.02051 -0.07728 D10 2.08529 0.00575 0.00000 0.05533 0.05565 2.14094 D11 -1.98722 -0.00038 0.00000 0.00159 0.00168 -1.98554 D12 0.05686 0.00152 0.00000 0.02046 0.02050 0.07736 D13 0.00044 0.00000 0.00000 -0.00008 -0.00008 0.00036 D14 2.54363 -0.00577 0.00000 0.00372 0.00366 2.54729 D15 -1.80605 -0.00099 0.00000 0.02182 0.02151 -1.78454 D16 -2.54305 0.00577 0.00000 -0.00381 -0.00375 -2.54680 D17 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D18 1.93365 0.00478 0.00000 0.01809 0.01784 1.95149 D19 1.80687 0.00098 0.00000 -0.02194 -0.02163 1.78523 D20 -1.93313 -0.00478 0.00000 -0.01814 -0.01789 -1.95102 D21 0.00038 0.00000 0.00000 -0.00004 -0.00004 0.00034 D22 -0.03603 -0.00082 0.00000 -0.01264 -0.01255 -0.04858 D23 -2.71095 0.00651 0.00000 0.00821 0.00846 -2.70249 D24 1.95624 0.00009 0.00000 -0.01346 -0.01343 1.94281 D25 1.10255 0.00276 0.00000 0.01808 0.01768 1.12023 D26 -1.01723 0.00249 0.00000 0.01745 0.01720 -1.00003 D27 3.13448 0.00234 0.00000 0.02202 0.02171 -3.12700 D28 -2.84984 -0.00168 0.00000 -0.02271 -0.02291 -2.87275 D29 1.31357 -0.00195 0.00000 -0.02333 -0.02340 1.29017 D30 -0.81791 -0.00210 0.00000 -0.01876 -0.01889 -0.83679 D31 -0.90804 0.00326 0.00000 0.01410 0.01401 -0.89403 D32 -3.02782 0.00299 0.00000 0.01347 0.01353 -3.01429 D33 1.12389 0.00283 0.00000 0.01805 0.01804 1.14193 D34 0.03580 0.00082 0.00000 0.01266 0.01257 0.04838 D35 2.71050 -0.00651 0.00000 -0.00814 -0.00839 2.70212 D36 -1.95663 -0.00008 0.00000 0.01352 0.01349 -1.94315 D37 -1.10327 -0.00276 0.00000 -0.01802 -0.01762 -1.12089 D38 1.01655 -0.00248 0.00000 -0.01740 -0.01715 0.99940 D39 -3.13516 -0.00233 0.00000 -0.02197 -0.02166 3.12637 D40 2.84912 0.00168 0.00000 0.02276 0.02297 2.87209 D41 -1.31424 0.00196 0.00000 0.02338 0.02344 -1.29080 D42 0.81723 0.00211 0.00000 0.01881 0.01893 0.83616 D43 0.90737 -0.00326 0.00000 -0.01405 -0.01396 0.89341 D44 3.02719 -0.00299 0.00000 -0.01343 -0.01349 3.01370 D45 -1.12452 -0.00283 0.00000 -0.01800 -0.01800 -1.14252 D46 -1.20984 -0.00071 0.00000 -0.02202 -0.02211 -1.23195 D47 0.50802 -0.00079 0.00000 -0.02365 -0.02378 0.48424 D48 1.20848 0.00071 0.00000 0.02214 0.02224 1.23073 D49 -0.50835 0.00079 0.00000 0.02367 0.02380 -0.48455 D50 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D51 2.09883 -0.00001 0.00000 -0.00939 -0.00944 2.08939 D52 -2.15626 0.00034 0.00000 -0.00922 -0.00937 -2.16563 D53 2.15592 -0.00034 0.00000 0.00922 0.00937 2.16529 D54 -2.02834 -0.00035 0.00000 -0.00016 -0.00006 -2.02839 D55 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D56 -2.09913 0.00001 0.00000 0.00940 0.00945 -2.08968 D57 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D58 2.02789 0.00035 0.00000 0.00019 0.00009 2.02798 D59 1.17349 0.00265 0.00000 0.02738 0.02695 1.20044 D60 -0.58668 -0.00323 0.00000 0.01120 0.01101 -0.57566 D61 2.95972 0.00120 0.00000 0.01833 0.01818 2.97790 D62 -0.98920 0.00238 0.00000 0.01608 0.01582 -0.97338 D63 -2.74936 -0.00349 0.00000 -0.00010 -0.00011 -2.74948 D64 0.79703 0.00093 0.00000 0.00703 0.00705 0.80408 D65 -2.99439 0.00267 0.00000 0.01910 0.01882 -2.97557 D66 1.52863 -0.00320 0.00000 0.00292 0.00288 1.53151 D67 -1.20816 0.00122 0.00000 0.01005 0.01005 -1.19811 D68 -0.46291 0.00052 0.00000 0.01899 0.01924 -0.44367 D69 1.72213 -0.00041 0.00000 0.02534 0.02536 1.74749 D70 -2.53189 -0.00023 0.00000 0.02011 0.02021 -2.51168 D71 -1.17318 -0.00265 0.00000 -0.02743 -0.02700 -1.20018 D72 0.58683 0.00323 0.00000 -0.01118 -0.01100 0.57583 D73 -2.95940 -0.00120 0.00000 -0.01839 -0.01824 -2.97765 D74 2.99478 -0.00267 0.00000 -0.01917 -0.01889 2.97588 D75 -1.52840 0.00320 0.00000 -0.00293 -0.00289 -1.53129 D76 1.20855 -0.00123 0.00000 -0.01014 -0.01014 1.19842 D77 0.98958 -0.00238 0.00000 -0.01613 -0.01588 0.97370 D78 2.74959 0.00349 0.00000 0.00011 0.00012 2.74971 D79 -0.79664 -0.00094 0.00000 -0.00710 -0.00712 -0.80376 D80 0.46359 -0.00052 0.00000 -0.01903 -0.01929 0.44430 D81 -1.72156 0.00041 0.00000 -0.02538 -0.02540 -1.74696 D82 2.53251 0.00023 0.00000 -0.02016 -0.02025 2.51226 D83 1.16002 -0.00334 0.00000 -0.01118 -0.01149 1.14854 D84 -1.80811 -0.00098 0.00000 0.02036 0.02022 -1.78789 D85 -0.61595 -0.00369 0.00000 0.00942 0.00924 -0.60671 D86 2.69910 -0.00134 0.00000 0.04097 0.04095 2.74005 D87 2.95421 0.00061 0.00000 0.01163 0.01134 2.96555 D88 -0.01392 0.00297 0.00000 0.04318 0.04305 0.02913 D89 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D90 -2.96999 0.00234 0.00000 0.03189 0.03216 -2.93783 D91 2.96993 -0.00234 0.00000 -0.03187 -0.03214 2.93779 D92 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D93 -1.15997 0.00334 0.00000 0.01121 0.01151 -1.14846 D94 0.61594 0.00369 0.00000 -0.00943 -0.00925 0.60669 D95 -2.95438 -0.00061 0.00000 -0.01156 -0.01126 -2.96565 D96 1.80818 0.00098 0.00000 -0.02035 -0.02020 1.78798 D97 -2.69910 0.00134 0.00000 -0.04099 -0.04097 -2.74007 D98 0.01377 -0.00297 0.00000 -0.04311 -0.04298 -0.02921 Item Value Threshold Converged? Maximum Force 0.015317 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121695 0.001800 NO RMS Displacement 0.031925 0.001200 NO Predicted change in Energy=-4.925391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384235 -0.000061 0.350175 2 6 0 0.689449 0.696149 -1.003244 3 6 0 0.689402 -0.695702 -1.003531 4 1 0 3.445370 -0.000088 0.066499 5 1 0 2.237430 -0.000168 1.437122 6 1 0 0.418951 1.383354 -1.784983 7 1 0 0.419136 -1.382565 -1.785655 8 8 0 1.746619 -1.153647 -0.210877 9 8 0 1.746764 1.153761 -0.210562 10 6 0 -0.709947 -0.776630 1.435450 11 6 0 -0.709831 0.775282 1.436176 12 6 0 -1.134997 1.360221 0.108409 13 6 0 -2.072436 0.703084 -0.677522 14 6 0 -2.072624 -0.702082 -0.678156 15 6 0 -1.135352 -1.360203 0.107163 16 1 0 0.275786 -1.170974 1.723676 17 1 0 -1.412689 1.141026 2.202698 18 1 0 -0.998818 2.436056 0.007277 19 1 0 -2.656582 1.247334 -1.415545 20 1 0 -2.656934 -1.245504 -1.416657 21 1 0 -0.999582 -2.436001 0.005065 22 1 0 0.275900 1.169192 1.724996 23 1 0 -1.412708 -1.143014 2.201750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277883 0.000000 3 C 2.277914 1.391851 0.000000 4 H 1.098399 3.037136 3.037137 0.000000 5 H 1.096817 2.972623 2.972700 1.826945 0.000000 6 H 3.214821 1.075424 2.237472 3.808032 3.950059 7 H 3.214763 2.237473 1.075427 3.807862 3.950128 8 O 1.432513 2.273147 1.398471 2.072050 2.070582 9 O 1.432515 1.398453 2.273176 2.072050 2.070548 10 C 3.369695 3.174054 2.813069 4.443389 3.047938 11 C 3.369540 2.813364 3.173927 4.443299 3.047568 12 C 3.780716 2.237268 2.965074 4.778280 3.871615 13 C 4.627363 2.781034 3.112978 5.611969 4.851930 14 C 4.627514 3.112841 2.781132 5.612091 4.852180 15 C 3.781076 2.965044 2.237170 4.778554 3.872228 16 H 2.775446 3.330669 2.799039 3.763439 2.302378 17 H 4.376134 3.859399 4.251148 5.428280 3.900230 18 H 4.182976 2.626533 3.698611 5.068443 4.295689 19 H 5.484851 3.416097 3.891112 6.402057 5.800459 20 H 5.485089 3.890913 3.416273 6.402259 5.800837 21 H 4.183673 3.698632 2.626514 5.069028 4.296780 22 H 2.775313 2.799658 3.330717 3.763425 2.301711 23 H 4.376236 4.251302 3.859116 5.428305 3.900546 6 7 8 9 10 6 H 0.000000 7 H 2.765919 0.000000 8 O 3.267551 2.072328 0.000000 9 O 2.072343 3.267486 2.307408 0.000000 10 C 4.038704 3.466627 2.981149 3.531458 0.000000 11 C 3.466954 4.038696 3.530962 2.981585 1.551912 12 C 2.449536 3.677728 3.837341 2.906702 2.551047 13 C 2.810025 3.433048 4.272047 3.873945 2.917291 14 C 3.432499 2.810423 3.874129 4.272063 2.515905 15 C 3.677387 2.449427 2.906814 3.837650 1.511911 16 H 4.342324 3.518625 2.430255 3.362952 1.100114 17 H 4.394910 5.062712 4.590435 3.975692 2.181724 18 H 2.516038 4.450513 4.524487 3.038084 3.527673 19 H 3.100627 4.063667 5.157917 4.566201 4.001748 20 H 4.062957 3.101153 4.566576 5.157877 3.484984 21 H 4.450166 2.515783 3.038533 4.524965 2.209843 22 H 3.519416 4.342425 3.362469 2.431062 2.200445 23 H 5.062761 4.394591 3.975201 4.590935 1.102418 11 12 13 14 15 11 C 0.000000 12 C 1.511914 0.000000 13 C 2.515874 1.388636 0.000000 14 C 2.917226 2.398108 1.405166 0.000000 15 C 2.551008 2.720425 2.398127 1.388642 0.000000 16 H 2.200457 3.317582 3.846036 3.391709 2.154120 17 H 1.102422 2.123960 2.987094 3.483085 3.274802 18 H 2.209849 1.089125 2.150534 3.386855 3.800026 19 H 3.484965 2.156479 1.087249 2.164479 3.381128 20 H 4.001680 3.381113 2.164476 1.087249 2.156477 21 H 3.527659 3.800043 3.386857 2.150508 1.089128 22 H 1.100113 2.154177 3.391760 3.846086 3.317659 23 H 2.181742 3.274964 3.483322 2.987268 2.124004 16 17 18 19 20 16 H 0.000000 17 H 2.902715 0.000000 18 H 4.193007 2.582298 0.000000 19 H 4.929676 3.827565 2.487100 0.000000 20 H 4.297452 4.510366 4.281451 2.492838 0.000000 21 H 2.486057 4.218456 4.872058 4.281441 2.487045 22 H 2.340167 1.755085 2.486043 4.297506 4.929732 23 H 1.755092 2.284040 4.218621 4.510633 3.827724 21 22 23 21 H 0.000000 22 H 4.193142 0.000000 23 H 2.582230 2.902584 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 2.373465 -0.000068 0.383877 2 6 0 0.698363 0.696126 -0.993837 3 6 0 0.698311 -0.695725 -0.994097 4 1 0 3.438578 -0.000107 0.115522 5 1 0 2.211013 -0.000153 1.468596 6 1 0 0.439162 1.383317 -1.779406 7 1 0 0.439339 -1.382601 -1.780022 8 8 0 1.743992 -1.153661 -0.186282 9 8 0 1.744148 1.153747 -0.186010 10 6 0 -0.736040 -0.776596 1.424467 11 6 0 -0.735924 0.775316 1.425164 12 6 0 -1.141908 1.360232 0.091397 13 6 0 -2.067929 0.703085 -0.707949 14 6 0 -2.068117 -0.702081 -0.708558 15 6 0 -1.142263 -1.360193 0.090199 16 1 0 0.245435 -1.170941 1.726875 17 1 0 -1.449752 1.141079 2.181472 18 1 0 -1.004279 2.436064 -0.007783 19 1 0 -2.641375 1.247324 -1.454323 20 1 0 -2.641728 -1.245514 -1.455391 21 1 0 -1.005043 -2.435994 -0.009911 22 1 0 0.245546 1.169226 1.728152 23 1 0 -1.449772 -1.142961 2.180567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063525 1.0592395 0.9899791 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 656.3034328827 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000008 0.006239 0.000002 Ang= 0.71 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) = -500.486811147 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.007251108 0.000004215 -0.007834993 2 6 -0.000817377 0.009553664 0.009128501 3 6 -0.000814380 -0.009557346 0.009112246 4 1 0.000426447 -0.000000202 0.003741498 5 1 0.003954060 -0.000005288 0.000134694 6 1 0.001639859 -0.002789226 -0.004255809 7 1 0.001637063 0.002792730 -0.004254597 8 8 0.004064721 0.005747048 -0.001401195 9 8 0.004064506 -0.005747523 -0.001401073 10 6 -0.000201531 -0.002881570 0.004852737 11 6 -0.000204290 0.002874376 0.004857739 12 6 0.008641387 -0.000590551 -0.003674951 13 6 -0.008261029 -0.006042877 0.001196426 14 6 -0.008260533 0.006043285 0.001198927 15 6 0.008638624 0.000587429 -0.003665082 16 1 -0.003327118 -0.000536398 -0.001793139 17 1 0.001507140 -0.000581122 -0.001408504 18 1 -0.002390641 0.000227557 0.000482425 19 1 0.000581819 0.000240667 -0.001145475 20 1 0.000581406 -0.000239954 -0.001145411 21 1 -0.002387144 -0.000225685 0.000482339 22 1 -0.003325252 0.000543151 -0.001798129 23 1 0.001503372 0.000583619 -0.001409172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557346 RMS 0.004102227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753809 RMS 0.001409207 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 --- -0.04204 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04731 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08242 0.08400 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12181 0.12729 0.15491 0.16236 Eigenvalues --- 0.16921 0.18901 0.23091 0.23912 0.25534 Eigenvalues --- 0.26074 0.27577 0.28269 0.29837 0.30386 Eigenvalues --- 0.31002 0.32080 0.33289 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36146 0.38803 0.38925 Eigenvalues --- 0.40712 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55575 0.55575 -0.18272 0.18264 0.14316 D23 R5 D15 D19 D97 1 -0.14310 -0.13456 0.11442 -0.11442 -0.11013 RFO step: Lambda0=7.656110794D-04 Lambda=-3.69187875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753475 RMS(Int)= 0.00035380 Iteration 2 RMS(Cart)= 0.00034760 RMS(Int)= 0.00016669 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07599 R2 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R3 2.70706 -0.00402 0.00000 -0.01495 -0.01506 2.69200 R4 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R5 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62245 R6 2.03226 0.00090 0.00000 0.00292 0.00292 2.03517 R7 2.64269 -0.00220 0.00000 -0.01144 -0.01144 2.63126 R8 4.22782 0.00084 0.00000 0.12817 0.12830 4.35613 R9 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R10 2.64273 -0.00220 0.00000 -0.01148 -0.01147 2.63125 R11 4.22764 0.00084 0.00000 0.12856 0.12869 4.35633 R12 4.35086 0.00153 0.00000 0.07359 0.07359 4.42446 R13 4.34960 0.00153 0.00000 0.07393 0.07392 4.42353 R14 2.93269 0.00133 0.00000 0.01206 0.01198 2.94467 R15 2.85710 0.00125 0.00000 0.00508 0.00513 2.86222 R16 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R17 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R18 2.85710 0.00125 0.00000 0.00509 0.00514 2.86224 R19 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R20 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R21 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R22 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R23 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R24 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R25 2.62415 0.00575 0.00000 -0.00476 -0.00489 2.61927 R26 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R27 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 A1 1.96627 -0.00221 0.00000 -0.04332 -0.04329 1.92298 A2 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A3 1.90586 0.00048 0.00000 0.01019 0.01011 1.91598 A4 1.90549 -0.00011 0.00000 0.01087 0.01092 1.91641 A5 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A6 1.87260 0.00166 0.00000 0.00328 0.00294 1.87554 A7 2.26380 -0.00235 0.00000 -0.03656 -0.03638 2.22741 A8 1.90432 -0.00096 0.00000 -0.00065 -0.00089 1.90342 A9 1.87224 -0.00033 0.00000 -0.00649 -0.00647 1.86577 A10 1.97480 0.00161 0.00000 0.02144 0.02095 1.99575 A11 1.53719 0.00144 0.00000 0.00842 0.00792 1.54511 A12 1.81087 0.00234 0.00000 0.03141 0.03133 1.84221 A13 2.26380 -0.00235 0.00000 -0.03652 -0.03634 2.22746 A14 1.90426 -0.00096 0.00000 -0.00061 -0.00085 1.90341 A15 1.87230 -0.00033 0.00000 -0.00657 -0.00655 1.86575 A16 1.97475 0.00161 0.00000 0.02148 0.02100 1.99575 A17 1.53717 0.00144 0.00000 0.00833 0.00783 1.54500 A18 1.81105 0.00234 0.00000 0.03134 0.03126 1.84232 A19 1.81051 -0.00015 0.00000 -0.00259 -0.00258 1.80793 A20 1.81106 -0.00015 0.00000 -0.00279 -0.00278 1.80828 A21 1.06637 -0.00019 0.00000 -0.00779 -0.00787 1.05851 A22 1.87002 0.00008 0.00000 -0.00301 -0.00317 1.86685 A23 1.87000 0.00008 0.00000 -0.00300 -0.00315 1.86685 A24 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96723 A25 1.93721 0.00030 0.00000 0.01025 0.01012 1.94732 A26 1.90929 0.00015 0.00000 -0.00235 -0.00218 1.90711 A27 1.92190 -0.00001 0.00000 -0.00736 -0.00711 1.91479 A28 1.87868 0.00009 0.00000 -0.00036 -0.00039 1.87828 A29 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84368 A30 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A31 1.90926 0.00015 0.00000 -0.00233 -0.00217 1.90710 A32 1.93719 0.00030 0.00000 0.01026 0.01012 1.94732 A33 1.87861 0.00009 0.00000 -0.00033 -0.00037 1.87824 A34 1.92197 -0.00001 0.00000 -0.00740 -0.00716 1.91482 A35 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A36 1.66313 -0.00130 0.00000 -0.02533 -0.02529 1.63784 A37 1.69998 0.00292 0.00000 0.02269 0.02256 1.72254 A38 1.71641 0.00018 0.00000 0.01636 0.01659 1.73300 A39 2.09878 -0.00030 0.00000 0.00092 0.00116 2.09994 A40 2.01368 0.00020 0.00000 0.00481 0.00491 2.01860 A41 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A42 2.06414 -0.00015 0.00000 0.00345 0.00333 2.06746 A43 2.10598 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A44 2.09462 0.00001 0.00000 -0.00354 -0.00381 2.09081 A45 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06750 A46 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A47 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A48 1.66295 -0.00130 0.00000 -0.02533 -0.02529 1.63766 A49 1.70015 0.00292 0.00000 0.02257 0.02244 1.72258 A50 1.71648 0.00018 0.00000 0.01632 0.01654 1.73303 A51 2.09882 -0.00030 0.00000 0.00093 0.00116 2.09999 A52 2.01367 0.00020 0.00000 0.00484 0.00494 2.01861 A53 2.09354 -0.00069 0.00000 -0.01166 -0.01209 2.08145 A54 2.15140 0.00000 0.00000 0.00511 0.00494 2.15634 A55 2.15179 0.00000 0.00000 0.00501 0.00483 2.15662 D1 -2.59061 -0.00012 0.00000 -0.00456 -0.00459 -2.59520 D2 2.59119 0.00012 0.00000 0.00435 0.00439 2.59558 D3 -0.47009 -0.00106 0.00000 -0.01272 -0.01276 -0.48285 D4 -1.57147 -0.00082 0.00000 -0.00381 -0.00378 -1.57525 D5 1.57209 0.00081 0.00000 0.00357 0.00355 1.57563 D6 0.47070 0.00106 0.00000 0.01248 0.01252 0.48323 D7 -2.14086 -0.00278 0.00000 -0.06260 -0.06266 -2.20352 D8 1.98558 -0.00028 0.00000 -0.02247 -0.02249 1.96309 D9 -0.07728 -0.00102 0.00000 -0.04313 -0.04330 -0.12059 D10 2.14094 0.00278 0.00000 0.06258 0.06265 2.20358 D11 -1.98554 0.00028 0.00000 0.02248 0.02250 -1.96304 D12 0.07736 0.00102 0.00000 0.04312 0.04329 0.12065 D13 0.00036 0.00000 0.00000 -0.00029 -0.00029 0.00007 D14 2.54729 -0.00262 0.00000 -0.02042 -0.02028 2.52701 D15 -1.78454 -0.00053 0.00000 0.01236 0.01232 -1.77222 D16 -2.54680 0.00262 0.00000 0.02011 0.01997 -2.52683 D17 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D18 1.95149 0.00209 0.00000 0.03276 0.03258 1.98407 D19 1.78523 0.00053 0.00000 -0.01276 -0.01272 1.77251 D20 -1.95102 -0.00209 0.00000 -0.03289 -0.03272 -1.98374 D21 0.00034 0.00000 0.00000 -0.00012 -0.00012 0.00022 D22 -0.04858 -0.00057 0.00000 -0.02687 -0.02689 -0.07547 D23 -2.70249 0.00289 0.00000 0.01010 0.01062 -2.69187 D24 1.94281 -0.00021 0.00000 -0.01919 -0.01911 1.92370 D25 1.12023 0.00101 0.00000 0.01177 0.01154 1.13177 D26 -1.00003 0.00104 0.00000 0.01186 0.01172 -0.98832 D27 -3.12700 0.00097 0.00000 0.01428 0.01395 -3.11305 D28 -2.87275 -0.00103 0.00000 -0.02566 -0.02580 -2.89855 D29 1.29017 -0.00100 0.00000 -0.02557 -0.02562 1.26455 D30 -0.83679 -0.00107 0.00000 -0.02315 -0.02339 -0.86019 D31 -0.89403 0.00115 0.00000 0.00076 0.00075 -0.89327 D32 -3.01429 0.00118 0.00000 0.00085 0.00093 -3.01336 D33 1.14193 0.00111 0.00000 0.00327 0.00316 1.14509 D34 0.04838 0.00057 0.00000 0.02690 0.02692 0.07530 D35 2.70212 -0.00289 0.00000 -0.00986 -0.01037 2.69174 D36 -1.94315 0.00021 0.00000 0.01932 0.01924 -1.92390 D37 -1.12089 -0.00101 0.00000 -0.01156 -0.01133 -1.13222 D38 0.99940 -0.00104 0.00000 -0.01166 -0.01152 0.98788 D39 3.12637 -0.00097 0.00000 -0.01408 -0.01375 3.11262 D40 2.87209 0.00103 0.00000 0.02587 0.02602 2.89810 D41 -1.29080 0.00100 0.00000 0.02577 0.02582 -1.26498 D42 0.83616 0.00107 0.00000 0.02335 0.02359 0.85975 D43 0.89341 -0.00115 0.00000 -0.00057 -0.00055 0.89286 D44 3.01370 -0.00118 0.00000 -0.00067 -0.00075 3.01295 D45 -1.14252 -0.00111 0.00000 -0.00308 -0.00298 -1.14549 D46 -1.23195 -0.00047 0.00000 -0.02823 -0.02822 -1.26018 D47 0.48424 -0.00060 0.00000 -0.03139 -0.03138 0.45286 D48 1.23073 0.00048 0.00000 0.02864 0.02864 1.25937 D49 -0.48455 0.00060 0.00000 0.03147 0.03146 -0.45309 D50 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D51 2.08939 -0.00004 0.00000 -0.00211 -0.00215 2.08724 D52 -2.16563 0.00007 0.00000 0.00198 0.00189 -2.16374 D53 2.16529 -0.00007 0.00000 -0.00194 -0.00185 2.16344 D54 -2.02839 -0.00011 0.00000 -0.00404 -0.00400 -2.03239 D55 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D56 -2.08968 0.00004 0.00000 0.00212 0.00217 -2.08751 D57 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00016 D58 2.02798 0.00011 0.00000 0.00411 0.00407 2.03205 D59 1.20044 0.00110 0.00000 0.01956 0.01934 1.21978 D60 -0.57566 -0.00147 0.00000 0.00836 0.00824 -0.56742 D61 2.97790 0.00069 0.00000 0.02606 0.02605 3.00395 D62 -0.97338 0.00100 0.00000 0.01183 0.01174 -0.96163 D63 -2.74948 -0.00157 0.00000 0.00063 0.00065 -2.74883 D64 0.80408 0.00059 0.00000 0.01833 0.01845 0.82254 D65 -2.97557 0.00111 0.00000 0.01631 0.01616 -2.95941 D66 1.53151 -0.00147 0.00000 0.00511 0.00506 1.53657 D67 -1.19811 0.00070 0.00000 0.02281 0.02287 -1.17524 D68 -0.44367 0.00046 0.00000 0.02537 0.02559 -0.41808 D69 1.74749 0.00017 0.00000 0.02724 0.02727 1.77477 D70 -2.51168 0.00020 0.00000 0.02300 0.02311 -2.48857 D71 -1.20018 -0.00110 0.00000 -0.01967 -0.01945 -1.21963 D72 0.57583 0.00147 0.00000 -0.00833 -0.00821 0.56762 D73 -2.97765 -0.00069 0.00000 -0.02622 -0.02621 -3.00385 D74 2.97588 -0.00111 0.00000 -0.01645 -0.01631 2.95958 D75 -1.53129 0.00147 0.00000 -0.00511 -0.00506 -1.53635 D76 1.19842 -0.00070 0.00000 -0.02300 -0.02306 1.17536 D77 0.97370 -0.00100 0.00000 -0.01197 -0.01189 0.96182 D78 2.74971 0.00157 0.00000 -0.00063 -0.00064 2.74907 D79 -0.80376 -0.00059 0.00000 -0.01852 -0.01864 -0.82241 D80 0.44430 -0.00046 0.00000 -0.02553 -0.02575 0.41855 D81 -1.74696 -0.00017 0.00000 -0.02737 -0.02740 -1.77436 D82 2.51226 -0.00020 0.00000 -0.02313 -0.02324 2.48902 D83 1.14854 -0.00144 0.00000 -0.00816 -0.00827 1.14027 D84 -1.78789 -0.00026 0.00000 0.02883 0.02882 -1.75907 D85 -0.60671 -0.00163 0.00000 0.00756 0.00744 -0.59926 D86 2.74005 -0.00045 0.00000 0.04455 0.04454 2.78459 D87 2.96555 0.00042 0.00000 0.02223 0.02195 2.98750 D88 0.02913 0.00160 0.00000 0.05922 0.05904 0.08817 D89 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D90 -2.93783 0.00118 0.00000 0.03714 0.03730 -2.90053 D91 2.93779 -0.00118 0.00000 -0.03708 -0.03724 2.90055 D92 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D93 -1.14846 0.00144 0.00000 0.00817 0.00828 -1.14017 D94 0.60669 0.00163 0.00000 -0.00763 -0.00751 0.59918 D95 -2.96565 -0.00042 0.00000 -0.02210 -0.02181 -2.98746 D96 1.78798 0.00026 0.00000 -0.02881 -0.02879 1.75918 D97 -2.74007 0.00045 0.00000 -0.04460 -0.04458 -2.78465 D98 -0.02921 -0.00160 0.00000 -0.05907 -0.05889 -0.08810 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117856 0.001800 NO RMS Displacement 0.027493 0.001200 NO Predicted change in Energy=-1.626198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415390 -0.000112 0.341835 2 6 0 0.731392 0.694154 -1.002635 3 6 0 0.731375 -0.693589 -1.003038 4 1 0 3.488977 -0.000109 0.108908 5 1 0 2.263792 -0.000351 1.429097 6 1 0 0.455007 1.351817 -1.809449 7 1 0 0.455040 -1.350811 -1.810225 8 8 0 1.797707 -1.148470 -0.231808 9 8 0 1.797817 1.148573 -0.231260 10 6 0 -0.721168 -0.779781 1.437789 11 6 0 -0.721042 0.778472 1.438472 12 6 0 -1.169809 1.363988 0.115638 13 6 0 -2.111519 0.703982 -0.658142 14 6 0 -2.111699 -0.703072 -0.658739 15 6 0 -1.170190 -1.364013 0.114484 16 1 0 0.261954 -1.182837 1.705063 17 1 0 -1.410587 1.140807 2.213532 18 1 0 -1.061185 2.443030 0.016499 19 1 0 -2.676993 1.245120 -1.414261 20 1 0 -2.677316 -1.243415 -1.415320 21 1 0 -1.061854 -2.442995 0.014371 22 1 0 0.262100 1.181126 1.706277 23 1 0 -1.410648 -1.142696 2.212636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263947 0.000000 3 C 2.263957 1.387743 0.000000 4 H 1.098565 3.053163 3.053147 0.000000 5 H 1.097780 2.957010 2.957053 1.801105 0.000000 6 H 3.209180 1.076967 2.215934 3.835723 3.948195 7 H 3.209162 2.215954 1.076965 3.835654 3.948231 8 O 1.424543 2.264170 1.392400 2.072490 2.072201 9 O 1.424539 1.392401 2.264178 2.072488 2.072184 10 C 3.412769 3.199701 2.841645 4.483206 3.085056 11 C 3.412625 2.841774 3.199601 4.483101 3.084783 12 C 3.842601 2.305163 3.016547 4.854389 3.921251 13 C 4.689201 2.863724 3.186566 5.696461 4.898571 14 C 4.689332 3.186483 2.863861 5.696579 4.898754 15 C 3.842954 3.016625 2.305271 4.854699 3.921736 16 H 2.809717 3.327927 2.791689 3.789490 2.341321 17 H 4.409427 3.889898 4.277772 5.453152 3.926658 18 H 4.261614 2.703799 3.753812 5.165408 4.361309 19 H 5.528728 3.477080 3.942672 6.472235 5.835000 20 H 5.528928 3.942559 3.477277 6.472422 5.835277 21 H 4.262175 3.753896 2.703925 5.165916 4.362096 22 H 2.809569 2.792057 3.327937 3.789412 2.340830 23 H 4.409530 4.277888 3.889796 5.453210 3.926880 6 7 8 9 10 6 H 0.000000 7 H 2.702628 0.000000 8 O 3.247034 2.082090 0.000000 9 O 2.082097 3.247014 2.297043 0.000000 10 C 4.058528 3.501304 3.044375 3.584628 0.000000 11 C 3.501544 4.058454 3.584277 3.044607 1.558253 12 C 2.519154 3.703945 3.903756 2.995588 2.558341 13 C 2.886565 3.483776 4.346883 3.957626 2.920197 14 C 3.483487 2.886803 3.957790 4.346912 2.516920 15 C 3.703852 2.519137 2.995796 3.904062 1.514623 16 H 4.337458 3.524591 2.472081 3.397601 1.095637 17 H 4.439521 5.087174 4.638278 4.033724 2.183056 18 H 2.612215 4.475386 4.597150 3.148158 3.538670 19 H 3.158636 4.087208 5.210605 4.629550 4.007450 20 H 4.086810 3.158977 4.629854 5.210606 3.490229 21 H 4.475241 2.612084 3.148570 4.597544 2.215506 22 H 3.525150 4.337478 3.397246 2.472557 2.209991 23 H 5.087281 4.439314 4.033470 4.638619 1.098853 11 12 13 14 15 11 C 0.000000 12 C 1.514632 0.000000 13 C 2.516896 1.386059 0.000000 14 C 2.920136 2.399907 1.407054 0.000000 15 C 2.558305 2.728001 2.399928 1.386057 0.000000 16 H 2.209997 3.326039 3.844242 3.384075 2.147977 17 H 1.098853 2.123428 2.988082 3.484449 3.276876 18 H 2.215504 1.089018 2.140708 3.384891 3.809864 19 H 3.490213 2.150888 1.088258 2.164676 3.378622 20 H 4.007388 3.378603 2.164670 1.088259 2.150877 21 H 3.538653 3.809859 3.384897 2.140696 1.089018 22 H 1.095636 2.148007 3.384112 3.844272 3.326108 23 H 2.183065 3.277021 3.484653 2.988233 2.123451 16 17 18 19 20 16 H 0.000000 17 H 2.907793 0.000000 18 H 4.212940 2.577756 0.000000 19 H 4.925704 3.843897 2.468379 0.000000 20 H 4.287163 4.523017 4.272220 2.488535 0.000000 21 H 2.489760 4.219189 4.886025 4.272218 2.468344 22 H 2.363964 1.748375 2.489746 4.287204 4.925742 23 H 1.748382 2.283502 4.219310 4.523237 3.844042 21 22 23 21 H 0.000000 22 H 4.213034 0.000000 23 H 2.577752 2.907685 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 2.394282 -0.000096 0.407516 2 6 0 0.747765 0.694059 -0.982659 3 6 0 0.747744 -0.693684 -0.982933 4 1 0 3.473849 -0.000124 0.204094 5 1 0 2.212948 -0.000234 1.490215 6 1 0 0.493599 1.351649 -1.796804 7 1 0 0.493624 -1.350978 -1.797328 8 8 0 1.792538 -1.148502 -0.182731 9 8 0 1.792658 1.148540 -0.182393 10 6 0 -0.771137 -0.779638 1.417182 11 6 0 -0.771013 0.778615 1.417725 12 6 0 -1.183357 1.364012 0.083036 13 6 0 -2.103518 0.703942 -0.716196 14 6 0 -2.103696 -0.703112 -0.716668 15 6 0 -1.183736 -1.363989 0.082125 16 1 0 0.204288 -1.182678 1.711333 17 1 0 -1.481533 1.141027 2.173566 18 1 0 -1.072045 2.443044 -0.013189 19 1 0 -2.648054 1.245015 -1.487576 20 1 0 -2.648375 -1.243520 -1.488414 21 1 0 -1.072709 -2.442981 -0.014883 22 1 0 0.204426 1.181286 1.712332 23 1 0 -1.481594 -1.142475 2.172879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097889 1.0248018 0.9593787 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 652.1180322283 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000032 0.005309 0.000000 Ang= 0.61 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) = -500.488546490 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 0.000132016 0.000001216 -0.000641572 2 6 -0.000532914 0.001380334 0.001110074 3 6 -0.000532520 -0.001380999 0.001105685 4 1 0.000049560 0.000000229 0.000215875 5 1 0.000253276 -0.000002932 0.000344241 6 1 0.000291607 -0.000356464 -0.000551973 7 1 0.000290122 0.000357547 -0.000553125 8 8 0.001352928 0.000041906 -0.000357875 9 8 0.001352471 -0.000041661 -0.000356031 10 6 -0.000470320 0.000035921 0.000447661 11 6 -0.000469678 -0.000036046 0.000447850 12 6 0.000987582 0.000057725 -0.000513114 13 6 -0.001320542 -0.000251996 0.000000366 14 6 -0.001321756 0.000250808 -0.000002905 15 6 0.000989501 -0.000058157 -0.000511012 16 1 -0.000232774 -0.000222132 -0.000407542 17 1 0.000005037 -0.000012411 0.000041862 18 1 -0.000296090 0.000081586 0.000327910 19 1 -0.000001543 -0.000009038 -0.000053775 20 1 -0.000001749 0.000008909 -0.000053357 21 1 -0.000296200 -0.000081990 0.000329015 22 1 -0.000232258 0.000224436 -0.000409657 23 1 0.000004242 0.000013210 0.000041399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380999 RMS 0.000543106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012894 RMS 0.000249088 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 --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04728 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08233 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16226 Eigenvalues --- 0.16912 0.18889 0.23043 0.23905 0.25520 Eigenvalues --- 0.26042 0.27575 0.28250 0.29813 0.30386 Eigenvalues --- 0.30983 0.32068 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36144 0.38803 0.38924 Eigenvalues --- 0.40705 0.40978 0.43199 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.55808 0.55803 -0.18002 0.17999 0.14546 D23 R5 D15 D19 D85 1 -0.14544 -0.13256 0.11206 -0.11200 0.10536 RFO step: Lambda0=3.095291737D-06 Lambda=-2.24254551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860374 RMS(Int)= 0.00007812 Iteration 2 RMS(Cart)= 0.00007004 RMS(Int)= 0.00004442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 R2 2.07450 0.00027 0.00000 0.00176 0.00179 2.07630 R3 2.69200 -0.00013 0.00000 0.00079 0.00076 2.69275 R4 2.69199 -0.00013 0.00000 0.00081 0.00077 2.69276 R5 2.62245 0.00089 0.00000 0.00197 0.00205 2.62451 R6 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R7 2.63126 0.00053 0.00000 0.00101 0.00108 2.63233 R8 4.35613 0.00064 0.00000 0.02363 0.02366 4.37979 R9 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R10 2.63125 0.00053 0.00000 0.00104 0.00111 2.63237 R11 4.35633 0.00064 0.00000 0.02327 0.02330 4.37963 R12 4.42446 0.00052 0.00000 -0.00116 -0.00118 4.42327 R13 4.42353 0.00052 0.00000 -0.00037 -0.00039 4.42314 R14 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R15 2.86222 0.00009 0.00000 0.00075 0.00072 2.86294 R16 2.07045 0.00016 0.00000 -0.00019 -0.00025 2.07021 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R18 2.86224 0.00009 0.00000 0.00073 0.00069 2.86293 R19 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R20 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R21 2.61927 0.00101 0.00000 0.00045 0.00045 2.61972 R22 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R23 2.65895 -0.00009 0.00000 0.00190 0.00189 2.66084 R24 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R25 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R26 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R27 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 A1 1.92298 0.00018 0.00000 -0.00303 -0.00310 1.91989 A2 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A3 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A4 1.91641 -0.00023 0.00000 0.00260 0.00272 1.91912 A5 1.91639 -0.00023 0.00000 0.00261 0.00272 1.91911 A6 1.87554 0.00038 0.00000 -0.00167 -0.00191 1.87363 A7 2.22741 -0.00024 0.00000 -0.00791 -0.00791 2.21950 A8 1.90342 -0.00017 0.00000 -0.00080 -0.00091 1.90251 A9 1.86577 -0.00010 0.00000 -0.00148 -0.00148 1.86428 A10 1.99575 0.00010 0.00000 -0.00080 -0.00086 1.99489 A11 1.54511 0.00016 0.00000 -0.00010 -0.00014 1.54498 A12 1.84221 0.00054 0.00000 0.01956 0.01960 1.86180 A13 2.22746 -0.00024 0.00000 -0.00798 -0.00798 2.21947 A14 1.90341 -0.00017 0.00000 -0.00081 -0.00093 1.90249 A15 1.86575 -0.00010 0.00000 -0.00141 -0.00142 1.86433 A16 1.99575 0.00010 0.00000 -0.00081 -0.00088 1.99487 A17 1.54500 0.00016 0.00000 0.00005 0.00001 1.54501 A18 1.84232 0.00054 0.00000 0.01951 0.01954 1.86186 A19 1.80793 0.00013 0.00000 0.01470 0.01465 1.82259 A20 1.80828 0.00013 0.00000 0.01442 0.01438 1.82265 A21 1.05851 -0.00018 0.00000 0.00282 0.00281 1.06132 A22 1.86685 -0.00004 0.00000 -0.00117 -0.00139 1.86546 A23 1.86685 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A24 1.96723 0.00007 0.00000 0.00051 0.00052 1.96775 A25 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A26 1.90711 0.00000 0.00000 0.00002 0.00001 1.90712 A27 1.91479 0.00000 0.00000 -0.00489 -0.00492 1.90986 A28 1.87828 -0.00003 0.00000 0.00156 0.00158 1.87986 A29 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A30 1.96727 0.00007 0.00000 0.00048 0.00049 1.96776 A31 1.90710 0.00000 0.00000 0.00003 0.00002 1.90711 A32 1.94732 -0.00006 0.00000 0.00254 0.00255 1.94986 A33 1.87824 -0.00003 0.00000 0.00160 0.00162 1.87986 A34 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90986 A35 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A36 1.63784 -0.00025 0.00000 -0.00368 -0.00370 1.63414 A37 1.72254 0.00058 0.00000 0.00438 0.00440 1.72694 A38 1.73300 0.00002 0.00000 0.00629 0.00629 1.73928 A39 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09934 A40 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A41 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A42 2.06746 -0.00010 0.00000 0.00028 0.00028 2.06774 A43 2.09917 0.00008 0.00000 0.00008 0.00009 2.09926 A44 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A45 2.06750 -0.00010 0.00000 0.00024 0.00024 2.06774 A46 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A47 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A48 1.63766 -0.00025 0.00000 -0.00351 -0.00353 1.63413 A49 1.72258 0.00058 0.00000 0.00440 0.00441 1.72700 A50 1.73303 0.00002 0.00000 0.00627 0.00626 1.73929 A51 2.09999 -0.00011 0.00000 -0.00065 -0.00065 2.09933 A52 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01679 A53 2.08145 -0.00005 0.00000 -0.00065 -0.00069 2.08076 A54 2.15634 0.00021 0.00000 -0.00158 -0.00160 2.15474 A55 2.15662 0.00021 0.00000 -0.00181 -0.00184 2.15478 D1 -2.59520 -0.00007 0.00000 0.00344 0.00351 -2.59169 D2 2.59558 0.00007 0.00000 -0.00377 -0.00384 2.59174 D3 -0.48285 -0.00017 0.00000 0.00291 0.00305 -0.47980 D4 -1.57525 -0.00002 0.00000 -0.00431 -0.00430 -1.57956 D5 1.57563 0.00002 0.00000 0.00398 0.00398 1.57962 D6 0.48323 0.00017 0.00000 -0.00323 -0.00337 0.47986 D7 -2.20352 -0.00038 0.00000 -0.03748 -0.03742 -2.24094 D8 1.96309 -0.00043 0.00000 -0.03524 -0.03520 1.92789 D9 -0.12059 -0.00025 0.00000 -0.03885 -0.03888 -0.15946 D10 2.20358 0.00038 0.00000 0.03740 0.03735 2.24093 D11 -1.96304 0.00043 0.00000 0.03516 0.03512 -1.92792 D12 0.12065 0.00025 0.00000 0.03877 0.03879 0.15944 D13 0.00007 0.00000 0.00000 0.00004 0.00004 0.00011 D14 2.52701 -0.00050 0.00000 -0.01666 -0.01666 2.51035 D15 -1.77222 -0.00001 0.00000 0.00491 0.00492 -1.76729 D16 -2.52683 0.00050 0.00000 0.01657 0.01657 -2.51026 D17 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D18 1.98407 0.00049 0.00000 0.02144 0.02145 2.00551 D19 1.77251 0.00001 0.00000 -0.00504 -0.00505 1.76746 D20 -1.98374 -0.00049 0.00000 -0.02175 -0.02176 -2.00549 D21 0.00022 0.00000 0.00000 -0.00017 -0.00017 0.00005 D22 -0.07547 -0.00013 0.00000 -0.02414 -0.02415 -0.09962 D23 -2.69187 0.00041 0.00000 -0.00725 -0.00722 -2.69908 D24 1.92370 -0.00006 0.00000 -0.01631 -0.01625 1.90745 D25 1.13177 0.00004 0.00000 0.00128 0.00127 1.13304 D26 -0.98832 0.00011 0.00000 0.00195 0.00195 -0.98637 D27 -3.11305 -0.00001 0.00000 -0.00038 -0.00040 -3.11345 D28 -2.89855 -0.00017 0.00000 -0.00751 -0.00752 -2.90608 D29 1.26455 -0.00010 0.00000 -0.00684 -0.00685 1.25770 D30 -0.86019 -0.00022 0.00000 -0.00917 -0.00920 -0.86938 D31 -0.89327 0.00003 0.00000 -0.00640 -0.00639 -0.89967 D32 -3.01336 0.00010 0.00000 -0.00574 -0.00572 -3.01907 D33 1.14509 -0.00002 0.00000 -0.00806 -0.00807 1.13703 D34 0.07530 0.00013 0.00000 0.02436 0.02437 0.09966 D35 2.69174 -0.00041 0.00000 0.00729 0.00726 2.69900 D36 -1.92390 0.00006 0.00000 0.01648 0.01643 -1.90747 D37 -1.13222 -0.00004 0.00000 -0.00093 -0.00092 -1.13313 D38 0.98788 -0.00011 0.00000 -0.00161 -0.00161 0.98627 D39 3.11262 0.00001 0.00000 0.00073 0.00075 3.11337 D40 2.89810 0.00017 0.00000 0.00787 0.00789 2.90599 D41 -1.26498 0.00010 0.00000 0.00719 0.00719 -1.25779 D42 0.85975 0.00022 0.00000 0.00953 0.00956 0.86931 D43 0.89286 -0.00003 0.00000 0.00675 0.00674 0.89959 D44 3.01295 -0.00010 0.00000 0.00606 0.00604 3.01900 D45 -1.14549 0.00002 0.00000 0.00840 0.00840 -1.13709 D46 -1.26018 -0.00019 0.00000 -0.01598 -0.01599 -1.27617 D47 0.45286 -0.00014 0.00000 -0.00664 -0.00662 0.44624 D48 1.25937 0.00019 0.00000 0.01666 0.01667 1.27604 D49 -0.45309 0.00014 0.00000 0.00686 0.00683 -0.44626 D50 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D51 2.08724 0.00000 0.00000 0.00246 0.00248 2.08972 D52 -2.16374 0.00000 0.00000 0.00431 0.00434 -2.15940 D53 2.16344 0.00000 0.00000 -0.00402 -0.00405 2.15939 D54 -2.03239 0.00000 0.00000 -0.00167 -0.00168 -2.03407 D55 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D56 -2.08751 0.00000 0.00000 -0.00219 -0.00221 -2.08972 D57 -0.00016 0.00000 0.00000 0.00015 0.00015 0.00000 D58 2.03205 0.00000 0.00000 0.00200 0.00201 2.03406 D59 1.21978 0.00022 0.00000 0.00313 0.00314 1.22292 D60 -0.56742 -0.00029 0.00000 0.00025 0.00025 -0.56717 D61 3.00395 0.00011 0.00000 0.00808 0.00808 3.01202 D62 -0.96163 0.00025 0.00000 0.00317 0.00319 -0.95844 D63 -2.74883 -0.00025 0.00000 0.00029 0.00030 -2.74853 D64 0.82254 0.00014 0.00000 0.00812 0.00812 0.83066 D65 -2.95941 0.00023 0.00000 0.00453 0.00454 -2.95487 D66 1.53657 -0.00027 0.00000 0.00164 0.00165 1.53822 D67 -1.17524 0.00012 0.00000 0.00947 0.00947 -1.16577 D68 -0.41808 0.00011 0.00000 0.00587 0.00584 -0.41224 D69 1.77477 0.00015 0.00000 0.00473 0.00469 1.77946 D70 -2.48857 0.00013 0.00000 0.00433 0.00431 -2.48427 D71 -1.21963 -0.00022 0.00000 -0.00323 -0.00324 -1.22287 D72 0.56762 0.00029 0.00000 -0.00046 -0.00046 0.56716 D73 -3.00385 -0.00011 0.00000 -0.00812 -0.00812 -3.01197 D74 2.95958 -0.00023 0.00000 -0.00465 -0.00466 2.95492 D75 -1.53635 0.00027 0.00000 -0.00188 -0.00188 -1.53823 D76 1.17536 -0.00012 0.00000 -0.00954 -0.00954 1.16582 D77 0.96182 -0.00025 0.00000 -0.00331 -0.00333 0.95849 D78 2.74907 0.00025 0.00000 -0.00054 -0.00055 2.74852 D79 -0.82241 -0.00014 0.00000 -0.00820 -0.00820 -0.83061 D80 0.41855 -0.00011 0.00000 -0.00631 -0.00628 0.41227 D81 -1.77436 -0.00015 0.00000 -0.00511 -0.00507 -1.77943 D82 2.48902 -0.00013 0.00000 -0.00474 -0.00472 2.48429 D83 1.14027 -0.00022 0.00000 -0.00131 -0.00132 1.13895 D84 -1.75907 -0.00012 0.00000 0.00007 0.00007 -1.75900 D85 -0.59926 -0.00025 0.00000 0.00049 0.00050 -0.59876 D86 2.78459 -0.00015 0.00000 0.00188 0.00188 2.78647 D87 2.98750 0.00015 0.00000 0.00870 0.00870 2.99620 D88 0.08817 0.00025 0.00000 0.01009 0.01008 0.09825 D89 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D90 -2.90053 0.00009 0.00000 0.00128 0.00128 -2.89925 D91 2.90055 -0.00009 0.00000 -0.00133 -0.00133 2.89921 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.14017 0.00022 0.00000 0.00126 0.00126 -1.13891 D94 0.59918 0.00025 0.00000 -0.00035 -0.00036 0.59882 D95 -2.98746 -0.00015 0.00000 -0.00875 -0.00874 -2.99621 D96 1.75918 0.00012 0.00000 -0.00019 -0.00019 1.75900 D97 -2.78465 0.00015 0.00000 -0.00180 -0.00181 -2.78646 D98 -0.08810 -0.00025 0.00000 -0.01020 -0.01020 -0.09830 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043498 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-1.124755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427001 -0.000268 0.338857 2 6 0 0.739936 0.694739 -1.000746 3 6 0 0.739838 -0.694091 -1.001255 4 1 0 3.504581 -0.000241 0.127594 5 1 0 2.256845 -0.000656 1.424330 6 1 0 0.460683 1.345897 -1.812240 7 1 0 0.460578 -1.344588 -1.813279 8 8 0 1.820716 -1.148058 -0.248904 9 8 0 1.820836 1.148026 -0.248048 10 6 0 -0.726302 -0.779783 1.438837 11 6 0 -0.726218 0.778642 1.439492 12 6 0 -1.176536 1.364946 0.117115 13 6 0 -2.119021 0.704421 -0.655704 14 6 0 -2.119122 -0.703633 -0.656283 15 6 0 -1.176689 -1.364922 0.115963 16 1 0 0.257099 -1.185345 1.700712 17 1 0 -1.413085 1.141010 2.217006 18 1 0 -1.074491 2.445140 0.023080 19 1 0 -2.684575 1.244933 -1.412289 20 1 0 -2.684753 -1.243440 -1.413313 21 1 0 -1.074803 -2.445054 0.021042 22 1 0 0.257228 1.183877 1.701713 23 1 0 -1.413203 -1.142735 2.216045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263572 0.000000 3 C 2.263584 1.388830 0.000000 4 H 1.098095 3.065846 3.065866 0.000000 5 H 1.098728 2.943735 2.943744 1.799547 0.000000 6 H 3.210262 1.077270 2.212956 3.852318 3.938881 7 H 3.210251 2.212941 1.077273 3.852300 3.938889 8 O 1.424944 2.264785 1.392988 2.072350 2.075199 9 O 1.424947 1.392971 2.264790 2.072347 2.075192 10 C 3.429419 3.205562 2.847974 4.497490 3.083247 11 C 3.429415 2.848054 3.205544 4.497488 3.083212 12 C 3.859852 2.317683 3.027024 4.876136 3.919411 13 C 4.706597 2.879719 3.201299 5.721451 4.896108 14 C 4.706618 3.201298 2.879713 5.721473 4.896142 15 C 3.859863 3.026994 2.317599 4.876144 3.919464 16 H 2.822681 3.326517 2.788368 3.798067 2.340696 17 H 4.424501 3.897253 4.284842 5.463656 3.924298 18 H 4.282544 2.721079 3.767735 5.192179 4.363854 19 H 5.544840 3.492758 3.956686 6.498258 5.832284 20 H 5.544872 3.956670 3.492763 6.498291 5.832334 21 H 4.282595 3.767709 2.721008 5.192228 4.363964 22 H 2.822674 2.788467 3.326517 3.798064 2.340626 23 H 4.424504 4.284864 3.897165 5.463655 3.924336 6 7 8 9 10 6 H 0.000000 7 H 2.690485 0.000000 8 O 3.242455 2.082275 0.000000 9 O 2.082274 3.242434 2.296084 0.000000 10 C 4.061644 3.507698 3.077563 3.612470 0.000000 11 C 3.507745 4.061664 3.612440 3.077616 1.558426 12 C 2.530466 3.707848 3.928445 3.027315 2.559204 13 C 2.898955 3.491812 4.372492 3.985654 2.920553 14 C 3.491734 2.899019 3.985698 4.372478 2.516997 15 C 3.707761 2.530421 3.027307 3.928430 1.515002 16 H 4.334681 3.523478 2.499458 3.418707 1.095507 17 H 4.448349 5.092348 4.666691 4.066298 2.183269 18 H 2.633154 4.482265 4.622475 3.184169 3.539172 19 H 3.172193 4.093703 5.232353 4.654415 4.007896 20 H 4.093602 3.172272 4.654481 5.232331 3.490740 21 H 4.482182 2.633089 3.184195 4.622484 2.214661 22 H 3.523565 4.334704 3.418673 2.499544 2.211876 23 H 5.092330 4.448287 4.066231 4.666728 1.098918 11 12 13 14 15 11 C 0.000000 12 C 1.514999 0.000000 13 C 2.516994 1.386297 0.000000 14 C 2.920547 2.401173 1.408055 0.000000 15 C 2.559204 2.729869 2.401175 1.386307 0.000000 16 H 2.211875 3.326721 3.843157 3.381405 2.144627 17 H 1.098919 2.125005 2.990221 3.486687 3.278713 18 H 2.214664 1.089071 2.140536 3.386379 3.812565 19 H 3.490738 2.151200 1.088313 2.165224 3.379441 20 H 4.007889 3.379439 2.165222 1.088313 2.151209 21 H 3.539171 3.812569 3.386381 2.140542 1.089071 22 H 1.095509 2.144625 3.381398 3.843160 3.326725 23 H 2.183271 3.278717 3.486705 2.990218 2.125007 16 17 18 19 20 16 H 0.000000 17 H 2.909982 0.000000 18 H 4.215211 2.574629 0.000000 19 H 4.924477 3.846982 2.468431 0.000000 20 H 4.284276 4.525700 4.273382 2.488374 0.000000 21 H 2.486387 4.218595 4.890195 4.273384 2.468439 22 H 2.369222 1.748516 2.486376 4.284267 4.924480 23 H 1.748512 2.283745 4.218610 4.525722 3.846976 21 22 23 21 H 0.000000 22 H 4.215223 0.000000 23 H 2.574605 2.909983 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 2.400313 0.000017 0.420181 2 6 0 0.758180 0.694412 -0.974442 3 6 0 0.758162 -0.694417 -0.974420 4 1 0 3.484258 0.000026 0.244467 5 1 0 2.194555 0.000035 1.499472 6 1 0 0.505734 1.345244 -1.794930 7 1 0 0.505785 -1.345242 -1.794938 8 8 0 1.813736 -1.148033 -0.186757 9 8 0 1.813723 1.148051 -0.186780 10 6 0 -0.787420 -0.779261 1.416173 11 6 0 -0.787429 0.779165 1.416232 12 6 0 -1.194045 1.364936 0.079536 13 6 0 -2.110577 0.704061 -0.723604 14 6 0 -2.110595 -0.703994 -0.723644 15 6 0 -1.194036 -1.364932 0.079429 16 1 0 0.186856 -1.184664 1.710401 17 1 0 -1.499508 1.141790 2.170599 18 1 0 -1.089013 2.445101 -0.011508 19 1 0 -2.650971 1.244251 -1.498585 20 1 0 -2.651001 -1.244123 -1.498657 21 1 0 -1.089035 -2.445094 -0.011674 22 1 0 0.186844 1.184558 1.710494 23 1 0 -1.499492 -1.141954 2.170513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093587 1.0139462 0.9497351 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 650.6374020638 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000141 0.002119 -0.000027 Ang= 0.24 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) = -500.488665565 A.U. after 11 cycles NFock= 11 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 0.000091256 0.000000113 -0.000602835 2 6 0.000279798 -0.000243651 0.000054446 3 6 0.000286597 0.000242782 0.000049663 4 1 -0.000071057 -0.000000463 -0.000029010 5 1 -0.000196847 -0.000000526 -0.000113367 6 1 -0.000051356 0.000006324 0.000045739 7 1 -0.000051808 -0.000006246 0.000046406 8 8 0.000161991 0.000158300 0.000213059 9 8 0.000166379 -0.000156732 0.000212976 10 6 -0.000000610 0.000014287 0.000016648 11 6 0.000000901 -0.000014665 0.000016493 12 6 -0.000352077 -0.000044769 -0.000027025 13 6 0.000038221 0.000062374 0.000007273 14 6 0.000043669 -0.000065199 0.000006887 15 6 -0.000355597 0.000048057 -0.000025839 16 1 0.000010893 0.000089428 0.000077104 17 1 -0.000023459 -0.000002754 -0.000048597 18 1 0.000034317 -0.000006006 0.000011409 19 1 -0.000015757 0.000007058 0.000024520 20 1 -0.000015668 -0.000007356 0.000024523 21 1 0.000034602 0.000006085 0.000010936 22 1 0.000009795 -0.000089719 0.000076942 23 1 -0.000024180 0.000003277 -0.000048351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602835 RMS 0.000133216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323702 RMS 0.000062075 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 --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08227 0.08327 0.08867 0.09324 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18876 0.22983 0.23902 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29810 0.30386 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36040 0.36144 0.38803 0.38924 Eigenvalues --- 0.40702 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 -0.56335 -0.56323 0.17309 -0.17303 -0.14708 D23 R5 D19 D15 D85 1 0.14703 0.13292 0.11389 -0.11388 -0.10523 RFO step: Lambda0=2.387566067D-06 Lambda=-7.98602166D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186157 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R2 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R3 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69164 R4 2.69276 -0.00032 0.00000 -0.00113 -0.00114 2.69162 R5 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R6 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R7 2.63233 -0.00001 0.00000 -0.00013 -0.00013 2.63221 R8 4.37979 0.00024 0.00000 -0.00268 -0.00268 4.37711 R9 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R10 2.63237 -0.00001 0.00000 -0.00021 -0.00020 2.63216 R11 4.37963 0.00024 0.00000 -0.00210 -0.00210 4.37753 R12 4.42327 0.00003 0.00000 0.01159 0.01159 4.43487 R13 4.42314 0.00003 0.00000 0.01176 0.01177 4.43491 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R16 2.07021 0.00002 0.00000 0.00004 0.00004 2.07024 R17 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R18 2.86293 -0.00004 0.00000 0.00028 0.00028 2.86322 R19 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R20 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R21 2.61972 -0.00006 0.00000 0.00045 0.00045 2.62017 R22 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R23 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R24 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R25 2.61974 -0.00006 0.00000 0.00040 0.00040 2.62014 R26 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R27 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 A1 1.91989 0.00011 0.00000 0.00080 0.00080 1.92069 A2 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A3 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91617 A4 1.91912 -0.00013 0.00000 -0.00114 -0.00114 1.91798 A5 1.91911 -0.00013 0.00000 -0.00111 -0.00111 1.91800 A6 1.87363 0.00017 0.00000 0.00069 0.00068 1.87431 A7 2.21950 0.00003 0.00000 -0.00107 -0.00107 2.21844 A8 1.90251 -0.00002 0.00000 -0.00029 -0.00030 1.90221 A9 1.86428 -0.00001 0.00000 0.00002 0.00002 1.86430 A10 1.99489 -0.00001 0.00000 -0.00018 -0.00018 1.99471 A11 1.54498 -0.00007 0.00000 -0.00022 -0.00022 1.54475 A12 1.86180 0.00011 0.00000 0.00303 0.00302 1.86483 A13 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21851 A14 1.90249 -0.00002 0.00000 -0.00022 -0.00022 1.90226 A15 1.86433 -0.00002 0.00000 -0.00012 -0.00012 1.86421 A16 1.99487 -0.00001 0.00000 -0.00011 -0.00011 1.99475 A17 1.54501 -0.00007 0.00000 -0.00040 -0.00040 1.54461 A18 1.86186 0.00011 0.00000 0.00295 0.00295 1.86481 A19 1.82259 0.00011 0.00000 0.00111 0.00111 1.82370 A20 1.82265 0.00011 0.00000 0.00106 0.00106 1.82371 A21 1.06132 -0.00005 0.00000 -0.00403 -0.00403 1.05729 A22 1.86546 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A23 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A24 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A25 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A26 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90738 A27 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A28 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A29 1.84395 0.00003 0.00000 0.00036 0.00037 1.84432 A30 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A31 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90739 A32 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A33 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A34 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A35 1.84395 0.00003 0.00000 0.00037 0.00038 1.84433 A36 1.63414 -0.00006 0.00000 0.00089 0.00089 1.63503 A37 1.72694 0.00007 0.00000 0.00052 0.00052 1.72746 A38 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A39 2.09934 0.00002 0.00000 -0.00035 -0.00035 2.09899 A40 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A41 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A42 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A43 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A44 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A45 2.06774 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A46 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A47 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A48 1.63413 -0.00006 0.00000 0.00080 0.00080 1.63493 A49 1.72700 0.00007 0.00000 0.00038 0.00038 1.72738 A50 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A51 2.09933 0.00002 0.00000 -0.00029 -0.00030 2.09904 A52 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A53 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08073 A54 2.15474 0.00002 0.00000 0.00110 0.00109 2.15583 A55 2.15478 0.00002 0.00000 0.00102 0.00101 2.15579 D1 -2.59169 -0.00001 0.00000 -0.00195 -0.00195 -2.59364 D2 2.59174 0.00001 0.00000 0.00192 0.00191 2.59365 D3 -0.47980 -0.00003 0.00000 -0.00171 -0.00171 -0.48151 D4 -1.57956 -0.00002 0.00000 0.00216 0.00215 -1.57740 D5 1.57962 0.00002 0.00000 -0.00224 -0.00223 1.57738 D6 0.47986 0.00003 0.00000 0.00163 0.00163 0.48149 D7 -2.24094 -0.00002 0.00000 -0.00035 -0.00035 -2.24129 D8 1.92789 -0.00007 0.00000 -0.00085 -0.00085 1.92705 D9 -0.15946 0.00006 0.00000 0.00073 0.00073 -0.15873 D10 2.24093 0.00002 0.00000 0.00038 0.00038 2.24131 D11 -1.92792 0.00007 0.00000 0.00092 0.00092 -1.92700 D12 0.15944 -0.00006 0.00000 -0.00068 -0.00068 0.15876 D13 0.00011 0.00000 0.00000 -0.00035 -0.00035 -0.00024 D14 2.51035 -0.00001 0.00000 -0.00254 -0.00254 2.50780 D15 -1.76729 0.00010 0.00000 0.00073 0.00073 -1.76657 D16 -2.51026 0.00001 0.00000 0.00227 0.00227 -2.50799 D17 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D18 2.00551 0.00011 0.00000 0.00335 0.00335 2.00887 D19 1.76746 -0.00010 0.00000 -0.00112 -0.00112 1.76633 D20 -2.00549 -0.00011 0.00000 -0.00332 -0.00332 -2.00881 D21 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D22 -0.09962 0.00005 0.00000 0.00043 0.00043 -0.09919 D23 -2.69908 0.00005 0.00000 0.00303 0.00303 -2.69605 D24 1.90745 0.00008 0.00000 0.00188 0.00188 1.90933 D25 1.13304 0.00002 0.00000 -0.00009 -0.00009 1.13295 D26 -0.98637 0.00000 0.00000 -0.00002 -0.00002 -0.98638 D27 -3.11345 -0.00001 0.00000 -0.00024 -0.00024 -3.11370 D28 -2.90608 0.00002 0.00000 -0.00130 -0.00130 -2.90738 D29 1.25770 0.00000 0.00000 -0.00123 -0.00123 1.25647 D30 -0.86938 -0.00001 0.00000 -0.00146 -0.00146 -0.87084 D31 -0.89967 0.00000 0.00000 -0.00123 -0.00123 -0.90090 D32 -3.01907 -0.00002 0.00000 -0.00116 -0.00116 -3.02023 D33 1.13703 -0.00003 0.00000 -0.00139 -0.00139 1.13564 D34 0.09966 -0.00005 0.00000 -0.00056 -0.00056 0.09911 D35 2.69900 -0.00005 0.00000 -0.00277 -0.00277 2.69623 D36 -1.90747 -0.00008 0.00000 -0.00184 -0.00184 -1.90932 D37 -1.13313 -0.00002 0.00000 0.00015 0.00015 -1.13298 D38 0.98627 0.00000 0.00000 0.00009 0.00009 0.98636 D39 3.11337 0.00001 0.00000 0.00030 0.00030 3.11367 D40 2.90599 -0.00002 0.00000 0.00135 0.00135 2.90735 D41 -1.25779 0.00000 0.00000 0.00129 0.00129 -1.25649 D42 0.86931 0.00001 0.00000 0.00150 0.00150 0.87081 D43 0.89959 0.00000 0.00000 0.00127 0.00127 0.90087 D44 3.01900 0.00002 0.00000 0.00121 0.00121 3.02021 D45 -1.13709 0.00003 0.00000 0.00142 0.00142 -1.13566 D46 -1.27617 -0.00002 0.00000 0.00515 0.00515 -1.27102 D47 0.44624 0.00004 0.00000 0.00509 0.00509 0.45133 D48 1.27604 0.00002 0.00000 -0.00511 -0.00511 1.27093 D49 -0.44626 -0.00004 0.00000 -0.00513 -0.00513 -0.45139 D50 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D51 2.08972 -0.00001 0.00000 -0.00029 -0.00029 2.08943 D52 -2.15940 0.00001 0.00000 -0.00015 -0.00015 -2.15955 D53 2.15939 -0.00001 0.00000 -0.00005 -0.00005 2.15935 D54 -2.03407 -0.00003 0.00000 -0.00024 -0.00024 -2.03431 D55 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D56 -2.08972 0.00001 0.00000 0.00008 0.00008 -2.08964 D57 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00011 D58 2.03406 0.00002 0.00000 0.00003 0.00003 2.03410 D59 1.22292 0.00005 0.00000 -0.00031 -0.00031 1.22261 D60 -0.56717 0.00000 0.00000 -0.00119 -0.00119 -0.56836 D61 3.01202 -0.00001 0.00000 0.00054 0.00054 3.01256 D62 -0.95844 0.00006 0.00000 0.00042 0.00042 -0.95802 D63 -2.74853 0.00001 0.00000 -0.00047 -0.00046 -2.74900 D64 0.83066 0.00001 0.00000 0.00127 0.00127 0.83193 D65 -2.95487 0.00003 0.00000 -0.00022 -0.00022 -2.95509 D66 1.53822 -0.00002 0.00000 -0.00110 -0.00110 1.53712 D67 -1.16577 -0.00002 0.00000 0.00063 0.00063 -1.16514 D68 -0.41224 -0.00004 0.00000 -0.00499 -0.00499 -0.41723 D69 1.77946 -0.00005 0.00000 -0.00534 -0.00534 1.77412 D70 -2.48427 -0.00004 0.00000 -0.00509 -0.00509 -2.48936 D71 -1.22287 -0.00005 0.00000 0.00030 0.00030 -1.22257 D72 0.56716 0.00000 0.00000 0.00139 0.00139 0.56855 D73 -3.01197 0.00001 0.00000 -0.00060 -0.00060 -3.01258 D74 2.95492 -0.00003 0.00000 0.00021 0.00021 2.95513 D75 -1.53823 0.00002 0.00000 0.00130 0.00130 -1.53693 D76 1.16582 0.00002 0.00000 -0.00070 -0.00070 1.16513 D77 0.95849 -0.00006 0.00000 -0.00043 -0.00043 0.95806 D78 2.74852 -0.00001 0.00000 0.00066 0.00066 2.74918 D79 -0.83061 -0.00001 0.00000 -0.00134 -0.00134 -0.83195 D80 0.41227 0.00004 0.00000 0.00510 0.00510 0.41737 D81 -1.77943 0.00005 0.00000 0.00546 0.00546 -1.77397 D82 2.48429 0.00004 0.00000 0.00521 0.00521 2.48951 D83 1.13895 -0.00002 0.00000 -0.00015 -0.00015 1.13879 D84 -1.75900 -0.00003 0.00000 -0.00088 -0.00088 -1.75989 D85 -0.59876 0.00001 0.00000 -0.00144 -0.00144 -0.60020 D86 2.78647 0.00000 0.00000 -0.00217 -0.00217 2.78430 D87 2.99620 0.00000 0.00000 0.00072 0.00072 2.99692 D88 0.09825 -0.00001 0.00000 -0.00001 -0.00001 0.09824 D89 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D90 -2.89925 -0.00001 0.00000 -0.00070 -0.00070 -2.89995 D91 2.89921 0.00001 0.00000 0.00079 0.00079 2.90000 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.13891 0.00002 0.00000 0.00014 0.00014 -1.13876 D94 0.59882 -0.00001 0.00000 0.00126 0.00126 0.60008 D95 -2.99621 0.00000 0.00000 -0.00063 -0.00063 -2.99683 D96 1.75900 0.00003 0.00000 0.00097 0.00097 1.75997 D97 -2.78646 0.00000 0.00000 0.00208 0.00208 -2.78438 D98 -0.09830 0.00001 0.00000 0.00020 0.00020 -0.09810 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009858 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-2.799145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430326 -0.000262 0.335916 2 6 0 0.740012 0.694965 -0.998548 3 6 0 0.739995 -0.694225 -0.999148 4 1 0 3.507367 -0.000226 0.122377 5 1 0 2.261624 -0.000720 1.421537 6 1 0 0.460591 1.345252 -1.810704 7 1 0 0.460381 -1.343859 -1.811752 8 8 0 1.822718 -1.147845 -0.249445 9 8 0 1.822820 1.147856 -0.248484 10 6 0 -0.728400 -0.779675 1.439745 11 6 0 -0.728316 0.778519 1.440375 12 6 0 -1.176316 1.364625 0.116950 13 6 0 -2.118770 0.704276 -0.656479 14 6 0 -2.118881 -0.703515 -0.657035 15 6 0 -1.176595 -1.364655 0.115899 16 1 0 0.254877 -1.184401 1.703452 17 1 0 -1.416645 1.141170 2.216404 18 1 0 -1.074536 2.444906 0.023550 19 1 0 -2.684435 1.245053 -1.412774 20 1 0 -2.684632 -1.243601 -1.413762 21 1 0 -1.074937 -2.444867 0.021587 22 1 0 0.254976 1.182922 1.704504 23 1 0 -1.416683 -1.142876 2.215560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263028 0.000000 3 C 2.263006 1.389190 0.000000 4 H 1.098006 3.065618 3.065582 0.000000 5 H 1.098651 2.942123 2.942111 1.799914 0.000000 6 H 3.209087 1.077287 2.212726 3.850968 3.937352 7 H 3.209114 2.212759 1.077281 3.851016 3.937341 8 O 1.424352 2.264808 1.392880 2.072033 2.073816 9 O 1.424346 1.392903 2.264788 2.072034 2.073823 10 C 3.435618 3.205631 2.848102 4.503856 3.089878 11 C 3.435600 2.848037 3.205649 4.503840 3.089872 12 C 3.862477 2.316267 3.026018 4.878496 3.922441 13 C 4.709086 2.879190 3.200901 5.723317 4.899288 14 C 4.709118 3.200882 2.879288 5.723352 4.899306 15 C 3.862622 3.026121 2.316490 4.878647 3.922545 16 H 2.829296 3.326887 2.789204 3.805359 2.346830 17 H 4.431511 3.896945 4.284804 5.471163 3.932606 18 H 4.284912 2.720213 3.767303 5.194445 4.366395 19 H 5.547026 3.492995 3.957096 6.499678 5.835132 20 H 5.547076 3.957098 3.493106 6.499734 5.835162 21 H 4.285062 3.767395 2.720410 5.194606 4.366503 22 H 2.829330 2.789239 3.326960 3.805393 2.346852 23 H 4.431490 4.284797 3.897037 5.471136 3.932548 6 7 8 9 10 6 H 0.000000 7 H 2.689112 0.000000 8 O 3.241674 2.082111 0.000000 9 O 2.082106 3.241711 2.295700 0.000000 10 C 4.061334 3.507668 3.081738 3.615828 0.000000 11 C 3.507734 4.061259 3.615818 3.081712 1.558195 12 C 2.528970 3.706016 3.929497 3.029083 2.558992 13 C 2.897619 3.490206 4.373940 3.987400 2.920512 14 C 3.490283 2.897586 3.987450 4.373956 2.517086 15 C 3.706180 2.529023 3.029250 3.929628 1.515140 16 H 4.334830 3.524815 2.504649 3.421684 1.095526 17 H 4.447838 5.091624 4.670489 4.070608 2.183238 18 H 2.632554 4.480965 4.623468 3.186065 3.538833 19 H 3.171684 4.092862 5.233901 4.656218 4.007800 20 H 4.092939 3.171680 4.656286 5.233933 3.490640 21 H 4.481087 2.632594 3.186240 4.623591 2.214525 22 H 3.524956 4.334844 3.421726 2.504701 2.211089 23 H 5.091733 4.447809 4.070625 4.670476 1.098880 11 12 13 14 15 11 C 0.000000 12 C 1.515149 0.000000 13 C 2.517076 1.386533 0.000000 14 C 2.920484 2.400976 1.407790 0.000000 15 C 2.558982 2.729280 2.400987 1.386520 0.000000 16 H 2.211093 3.326083 3.843250 3.381993 2.145210 17 H 1.098878 2.124946 2.989533 3.486065 3.278552 18 H 2.214521 1.089077 2.140715 3.386208 3.812046 19 H 3.490632 2.151459 1.088301 2.165158 3.379497 20 H 4.007772 3.379488 2.165156 1.088302 2.151439 21 H 3.538831 3.812034 3.386216 2.140714 1.089076 22 H 1.095522 2.145213 3.382014 3.843268 3.326141 23 H 2.183236 3.278643 3.486187 2.989636 2.124948 16 17 18 19 20 16 H 0.000000 17 H 2.909533 0.000000 18 H 4.214412 2.573980 0.000000 19 H 4.924699 3.845648 2.468693 0.000000 20 H 4.285001 4.524712 4.273565 2.488654 0.000000 21 H 2.487137 4.218252 4.889773 4.273569 2.468681 22 H 2.367323 1.748743 2.487129 4.285022 4.924722 23 H 1.748740 2.284046 4.218311 4.524843 3.845753 21 22 23 21 H 0.000000 22 H 4.214467 0.000000 23 H 2.574002 2.909460 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 2.403113 -0.000058 0.418887 2 6 0 0.758476 0.694669 -0.971731 3 6 0 0.758511 -0.694522 -0.971869 4 1 0 3.486708 -0.000057 0.241579 5 1 0 2.198107 -0.000160 1.498241 6 1 0 0.506428 1.344676 -1.793016 7 1 0 0.506313 -1.344436 -1.793174 8 8 0 1.815498 -1.147856 -0.186134 9 8 0 1.815517 1.147845 -0.185936 10 6 0 -0.790828 -0.779211 1.416449 11 6 0 -0.790801 0.778984 1.416562 12 6 0 -1.194190 1.364635 0.078665 13 6 0 -2.110168 0.703996 -0.725707 14 6 0 -2.110228 -0.703794 -0.725798 15 6 0 -1.194372 -1.364646 0.078515 16 1 0 0.183063 -1.183815 1.713110 17 1 0 -1.504770 1.141870 2.168955 18 1 0 -1.089360 2.444888 -0.011630 19 1 0 -2.650170 1.244503 -1.500723 20 1 0 -2.650277 -1.244151 -1.500887 21 1 0 -1.089585 -2.444886 -0.011975 22 1 0 0.183073 1.183508 1.713376 23 1 0 -1.504728 -1.142176 2.168872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100633 1.0129597 0.9488561 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 650.5605904524 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000345 0.000009 Ang= -0.04 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) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000095825 0.000000531 -0.000003451 2 6 0.000059763 -0.000131841 -0.000035753 3 6 0.000049085 0.000130753 -0.000033214 4 1 -0.000003191 0.000000314 -0.000014718 5 1 -0.000016370 0.000000376 0.000010665 6 1 -0.000024849 0.000017746 0.000032968 7 1 -0.000021812 -0.000017814 0.000030586 8 8 -0.000011812 -0.000069908 -0.000021089 9 8 -0.000012751 0.000070305 -0.000019770 10 6 0.000006238 -0.000002235 -0.000033922 11 6 0.000006505 0.000002211 -0.000037244 12 6 -0.000108016 -0.000010599 0.000024017 13 6 0.000035956 0.000052986 0.000005786 14 6 0.000030636 -0.000052749 0.000003603 15 6 -0.000100382 0.000009870 0.000022655 16 1 -0.000004487 0.000010494 0.000046225 17 1 -0.000012209 0.000000439 -0.000006384 18 1 0.000029477 -0.000006027 -0.000014658 19 1 -0.000004832 0.000004521 0.000008000 20 1 -0.000005032 -0.000004343 0.000008268 21 1 0.000027107 0.000005610 -0.000013478 22 1 -0.000002952 -0.000010430 0.000047317 23 1 -0.000011895 -0.000000211 -0.000006409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131841 RMS 0.000039597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050067 RMS 0.000012944 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04018 0.00052 0.00103 0.00208 0.00370 Eigenvalues --- 0.00461 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16190 Eigenvalues --- 0.16905 0.18893 0.23026 0.23903 0.25515 Eigenvalues --- 0.26021 0.27565 0.28223 0.29801 0.30386 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38803 0.38924 Eigenvalues --- 0.40703 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.56750 0.56574 -0.16987 0.16878 0.14645 D23 R5 D19 D15 D94 1 -0.14547 -0.13203 -0.11857 0.11716 -0.10488 RFO step: Lambda0=2.287673927D-07 Lambda=-1.00807733D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119325 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R2 2.07615 0.00005 0.00000 0.00002 0.00001 2.07616 R3 2.69164 0.00003 0.00000 0.00029 0.00029 2.69193 R4 2.69162 0.00003 0.00000 0.00038 0.00038 2.69200 R5 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R6 2.03578 -0.00001 0.00000 -0.00006 -0.00006 2.03572 R7 2.63221 0.00002 0.00000 -0.00009 -0.00009 2.63212 R8 4.37711 0.00004 0.00000 -0.00040 -0.00040 4.37671 R9 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03577 R10 2.63216 0.00002 0.00000 0.00019 0.00019 2.63235 R11 4.37753 0.00004 0.00000 -0.00296 -0.00296 4.37457 R12 4.43487 0.00002 0.00000 0.00882 0.00882 4.44368 R13 4.43491 0.00001 0.00000 0.00870 0.00871 4.44361 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 2.86320 -0.00001 0.00000 0.00000 0.00000 2.86320 R16 2.07024 0.00002 0.00000 0.00001 0.00001 2.07026 R17 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R18 2.86322 -0.00001 0.00000 -0.00012 -0.00012 2.86310 R19 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R20 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R21 2.62017 -0.00004 0.00000 0.00010 0.00010 2.62027 R22 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R23 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.62014 -0.00004 0.00000 0.00026 0.00026 2.62040 R26 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R27 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 A1 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A2 1.91616 0.00000 0.00000 0.00001 0.00001 1.91618 A3 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A4 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A5 1.91800 -0.00001 0.00000 -0.00014 -0.00014 1.91786 A6 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A7 2.21844 0.00001 0.00000 0.00019 0.00019 2.21863 A8 1.90221 0.00002 0.00000 0.00023 0.00023 1.90244 A9 1.86430 0.00000 0.00000 -0.00023 -0.00023 1.86407 A10 1.99471 -0.00002 0.00000 -0.00007 -0.00007 1.99464 A11 1.54475 -0.00002 0.00000 -0.00094 -0.00094 1.54381 A12 1.86483 0.00000 0.00000 0.00067 0.00067 1.86550 A13 2.21851 0.00001 0.00000 -0.00024 -0.00024 2.21827 A14 1.90226 0.00002 0.00000 -0.00004 -0.00004 1.90222 A15 1.86421 0.00000 0.00000 0.00034 0.00034 1.86455 A16 1.99475 -0.00002 0.00000 -0.00034 -0.00034 1.99441 A17 1.54461 -0.00002 0.00000 -0.00008 -0.00008 1.54452 A18 1.86481 0.00000 0.00000 0.00080 0.00080 1.86561 A19 1.82370 0.00001 0.00000 -0.00011 -0.00011 1.82358 A20 1.82371 0.00001 0.00000 -0.00025 -0.00026 1.82346 A21 1.05729 -0.00001 0.00000 -0.00246 -0.00246 1.05483 A22 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A23 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A24 1.96759 0.00000 0.00000 -0.00004 -0.00004 1.96754 A25 1.94904 -0.00001 0.00000 -0.00015 -0.00016 1.94888 A26 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A27 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A28 1.87966 -0.00001 0.00000 -0.00030 -0.00030 1.87936 A29 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84428 A30 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A31 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A32 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A33 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87945 A34 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A35 1.84433 0.00000 0.00000 -0.00011 -0.00011 1.84422 A36 1.63503 0.00000 0.00000 0.00063 0.00063 1.63566 A37 1.72746 0.00000 0.00000 -0.00031 -0.00031 1.72715 A38 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A39 2.09899 0.00000 0.00000 -0.00020 -0.00020 2.09879 A40 2.01638 0.00000 0.00000 0.00009 0.00009 2.01647 A41 2.08071 0.00000 0.00000 0.00019 0.00019 2.08090 A42 2.06750 0.00000 0.00000 -0.00002 -0.00002 2.06748 A43 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A44 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A45 2.06753 0.00000 0.00000 -0.00021 -0.00021 2.06732 A46 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A47 2.09934 0.00000 0.00000 0.00009 0.00009 2.09942 A48 1.63493 0.00000 0.00000 0.00121 0.00121 1.63614 A49 1.72738 0.00000 0.00000 0.00020 0.00020 1.72758 A50 1.73975 -0.00001 0.00000 -0.00048 -0.00048 1.73926 A51 2.09904 0.00000 0.00000 -0.00047 -0.00047 2.09856 A52 2.01640 0.00000 0.00000 -0.00003 -0.00003 2.01637 A53 2.08073 0.00000 0.00000 0.00010 0.00010 2.08082 A54 2.15583 0.00001 0.00000 -0.00004 -0.00004 2.15578 A55 2.15579 0.00001 0.00000 0.00013 0.00013 2.15592 D1 -2.59364 0.00000 0.00000 -0.00137 -0.00137 -2.59502 D2 2.59365 0.00000 0.00000 0.00126 0.00126 2.59491 D3 -0.48151 0.00001 0.00000 -0.00125 -0.00125 -0.48276 D4 -1.57740 0.00001 0.00000 0.00138 0.00138 -1.57602 D5 1.57738 -0.00001 0.00000 -0.00136 -0.00136 1.57603 D6 0.48149 -0.00001 0.00000 0.00128 0.00128 0.48277 D7 -2.24129 0.00000 0.00000 0.00105 0.00105 -2.24024 D8 1.92705 -0.00002 0.00000 0.00080 0.00080 1.92785 D9 -0.15873 0.00000 0.00000 0.00099 0.00099 -0.15774 D10 2.24131 0.00000 0.00000 -0.00122 -0.00122 2.24010 D11 -1.92700 0.00002 0.00000 -0.00107 -0.00107 -1.92807 D12 0.15876 0.00000 0.00000 -0.00120 -0.00120 0.15756 D13 -0.00024 0.00000 0.00000 0.00139 0.00139 0.00115 D14 2.50780 0.00002 0.00000 0.00023 0.00023 2.50804 D15 -1.76657 0.00002 0.00000 0.00132 0.00132 -1.76525 D16 -2.50799 -0.00001 0.00000 0.00081 0.00081 -2.50719 D17 0.00005 0.00000 0.00000 -0.00035 -0.00035 -0.00030 D18 2.00887 0.00001 0.00000 0.00074 0.00074 2.00961 D19 1.76633 -0.00002 0.00000 0.00003 0.00003 1.76636 D20 -2.00881 -0.00001 0.00000 -0.00113 -0.00113 -2.00994 D21 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D22 -0.09919 0.00000 0.00000 0.00096 0.00096 -0.09823 D23 -2.69605 -0.00002 0.00000 0.00037 0.00037 -2.69568 D24 1.90933 0.00001 0.00000 0.00116 0.00116 1.91049 D25 1.13295 0.00000 0.00000 -0.00018 -0.00018 1.13277 D26 -0.98638 0.00000 0.00000 -0.00006 -0.00006 -0.98645 D27 -3.11370 0.00000 0.00000 -0.00003 -0.00003 -3.11373 D28 -2.90738 0.00001 0.00000 -0.00037 -0.00037 -2.90775 D29 1.25647 0.00000 0.00000 -0.00025 -0.00025 1.25622 D30 -0.87084 0.00001 0.00000 -0.00022 -0.00022 -0.87106 D31 -0.90090 -0.00002 0.00000 -0.00067 -0.00067 -0.90157 D32 -3.02023 -0.00002 0.00000 -0.00055 -0.00055 -3.02078 D33 1.13564 -0.00002 0.00000 -0.00051 -0.00051 1.13512 D34 0.09911 0.00000 0.00000 -0.00040 -0.00040 0.09871 D35 2.69623 0.00002 0.00000 -0.00137 -0.00137 2.69486 D36 -1.90932 -0.00001 0.00000 -0.00120 -0.00120 -1.91051 D37 -1.13298 0.00000 0.00000 0.00038 0.00038 -1.13260 D38 0.98636 0.00000 0.00000 0.00020 0.00020 0.98656 D39 3.11367 0.00000 0.00000 0.00022 0.00022 3.11389 D40 2.90735 -0.00001 0.00000 0.00059 0.00059 2.90794 D41 -1.25649 0.00000 0.00000 0.00041 0.00041 -1.25608 D42 0.87081 -0.00001 0.00000 0.00043 0.00043 0.87125 D43 0.90087 0.00002 0.00000 0.00089 0.00089 0.90176 D44 3.02021 0.00002 0.00000 0.00071 0.00071 3.02092 D45 -1.13566 0.00002 0.00000 0.00073 0.00073 -1.13494 D46 -1.27102 0.00001 0.00000 0.00454 0.00454 -1.26648 D47 0.45133 0.00001 0.00000 0.00387 0.00387 0.45520 D48 1.27093 -0.00001 0.00000 -0.00388 -0.00387 1.26706 D49 -0.45139 -0.00001 0.00000 -0.00345 -0.00345 -0.45484 D50 -0.00010 0.00000 0.00000 0.00061 0.00061 0.00051 D51 2.08943 -0.00001 0.00000 0.00023 0.00023 2.08965 D52 -2.15955 -0.00001 0.00000 -0.00006 -0.00006 -2.15960 D53 2.15935 0.00001 0.00000 0.00130 0.00130 2.16064 D54 -2.03431 0.00000 0.00000 0.00091 0.00091 -2.03340 D55 -0.00010 0.00000 0.00000 0.00063 0.00063 0.00053 D56 -2.08964 0.00001 0.00000 0.00109 0.00109 -2.08855 D57 -0.00011 0.00000 0.00000 0.00071 0.00071 0.00059 D58 2.03410 0.00000 0.00000 0.00042 0.00042 2.03452 D59 1.22261 0.00000 0.00000 -0.00060 -0.00060 1.22201 D60 -0.56836 0.00000 0.00000 -0.00148 -0.00148 -0.56984 D61 3.01256 -0.00001 0.00000 -0.00054 -0.00054 3.01203 D62 -0.95802 0.00000 0.00000 -0.00085 -0.00084 -0.95887 D63 -2.74900 0.00000 0.00000 -0.00173 -0.00173 -2.75072 D64 0.83193 -0.00001 0.00000 -0.00078 -0.00078 0.83115 D65 -2.95509 0.00000 0.00000 -0.00096 -0.00096 -2.95605 D66 1.53712 0.00000 0.00000 -0.00184 -0.00184 1.53528 D67 -1.16514 -0.00001 0.00000 -0.00090 -0.00090 -1.16603 D68 -0.41723 -0.00001 0.00000 -0.00412 -0.00412 -0.42134 D69 1.77412 -0.00001 0.00000 -0.00382 -0.00382 1.77030 D70 -2.48936 -0.00001 0.00000 -0.00389 -0.00388 -2.49324 D71 -1.22257 0.00000 0.00000 0.00037 0.00037 -1.22221 D72 0.56855 0.00000 0.00000 0.00035 0.00035 0.56890 D73 -3.01258 0.00001 0.00000 0.00060 0.00060 -3.01198 D74 2.95513 0.00000 0.00000 0.00070 0.00070 2.95583 D75 -1.53693 0.00000 0.00000 0.00068 0.00068 -1.53625 D76 1.16513 0.00001 0.00000 0.00093 0.00093 1.16606 D77 0.95806 0.00000 0.00000 0.00061 0.00061 0.95867 D78 2.74918 0.00000 0.00000 0.00059 0.00059 2.74977 D79 -0.83195 0.00001 0.00000 0.00084 0.00084 -0.83111 D80 0.41737 0.00001 0.00000 0.00317 0.00317 0.42054 D81 -1.77397 0.00001 0.00000 0.00290 0.00290 -1.77108 D82 2.48951 0.00001 0.00000 0.00289 0.00289 2.49240 D83 1.13879 0.00000 0.00000 -0.00005 -0.00005 1.13874 D84 -1.75989 0.00000 0.00000 -0.00030 -0.00030 -1.76019 D85 -0.60020 0.00000 0.00000 -0.00056 -0.00056 -0.60076 D86 2.78430 0.00000 0.00000 -0.00080 -0.00080 2.78350 D87 2.99692 -0.00001 0.00000 -0.00079 -0.00079 2.99613 D88 0.09824 -0.00001 0.00000 -0.00103 -0.00103 0.09721 D89 0.00005 0.00000 0.00000 -0.00034 -0.00034 -0.00029 D90 -2.89995 0.00000 0.00000 -0.00024 -0.00024 -2.90018 D91 2.90000 0.00000 0.00000 -0.00010 -0.00010 2.89990 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.13876 0.00000 0.00000 -0.00008 -0.00008 -1.13885 D94 0.60008 0.00000 0.00000 0.00135 0.00135 0.60143 D95 -2.99683 0.00001 0.00000 0.00033 0.00033 -2.99650 D96 1.75997 0.00000 0.00000 -0.00018 -0.00018 1.75978 D97 -2.78438 0.00000 0.00000 0.00125 0.00125 -2.78313 D98 -0.09810 0.00001 0.00000 0.00023 0.00023 -0.09787 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006621 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-3.896525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431912 -0.000445 0.334547 2 6 0 0.739962 0.694865 -0.997989 3 6 0 0.739570 -0.694351 -0.998391 4 1 0 3.508523 -0.000451 0.118873 5 1 0 2.265126 -0.000795 1.420472 6 1 0 0.459757 1.345259 -1.809750 7 1 0 0.459844 -1.343824 -1.811091 8 8 0 1.823020 -1.148131 -0.249655 9 8 0 1.823269 1.147860 -0.248793 10 6 0 -0.729523 -0.779539 1.440274 11 6 0 -0.729416 0.778619 1.440947 12 6 0 -1.176270 1.364638 0.117166 13 6 0 -2.118416 0.704225 -0.656681 14 6 0 -2.118349 -0.703531 -0.657336 15 6 0 -1.175791 -1.364413 0.115732 16 1 0 0.253245 -1.184130 1.706105 17 1 0 -1.418743 1.141143 2.216176 18 1 0 -1.073914 2.444830 0.023498 19 1 0 -2.684035 1.245053 -1.412976 20 1 0 -2.683906 -1.243729 -1.414118 21 1 0 -1.073528 -2.444555 0.021335 22 1 0 0.253553 1.182867 1.706608 23 1 0 -1.419350 -1.142646 2.214770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263140 0.000000 3 C 2.263239 1.389217 0.000000 4 H 1.098001 3.065253 3.065433 0.000000 5 H 1.098659 2.942621 2.942659 1.800054 0.000000 6 H 3.209100 1.077257 2.212828 3.850390 3.937709 7 H 3.208969 2.212658 1.077285 3.850177 3.937737 8 O 1.424508 2.264874 1.392978 2.072173 2.073924 9 O 1.424547 1.392857 2.264960 2.072167 2.073907 10 C 3.438646 3.205991 2.848258 4.507118 3.094310 11 C 3.438758 2.848595 3.205921 4.507212 3.094380 12 C 3.863895 2.316055 3.025615 4.879627 3.925076 13 C 4.710051 2.878698 3.200135 5.723679 4.901740 14 C 4.709887 3.200234 2.878211 5.723505 4.901630 15 C 3.863135 3.025081 2.314921 4.878853 3.924502 16 H 2.833527 3.328609 2.791181 3.810149 2.351496 17 H 4.435233 3.897438 4.284949 5.475387 3.938027 18 H 4.285667 2.719551 3.766622 5.194923 4.368273 19 H 5.547793 3.492660 3.956544 6.499663 5.837359 20 H 5.547538 3.956537 3.492110 6.499384 5.837183 21 H 4.284843 3.766129 2.718525 5.194069 4.367626 22 H 2.833378 2.790982 3.328240 3.809984 2.351459 23 H 4.435322 4.284962 3.896961 5.475521 3.938286 6 7 8 9 10 6 H 0.000000 7 H 2.689084 0.000000 8 O 3.241817 2.081977 0.000000 9 O 2.081999 3.241634 2.295991 0.000000 10 C 4.061010 3.507761 3.083374 3.617258 0.000000 11 C 3.507455 4.061386 3.617379 3.083466 1.558158 12 C 2.527838 3.705511 3.929925 3.029547 2.558845 13 C 2.896112 3.489211 4.373993 3.987489 2.920240 14 C 3.488872 2.896240 3.987263 4.373890 2.516860 15 C 3.704703 2.527523 3.028722 3.929218 1.515139 16 H 4.336092 3.526876 2.508085 3.424146 1.095533 17 H 4.447302 5.091466 4.672272 4.072684 2.183132 18 H 2.630969 4.480182 4.623442 3.185898 3.538702 19 H 3.170315 4.092035 5.233946 4.656239 4.007508 20 H 4.091699 3.170295 4.655911 5.233766 3.490364 21 H 4.479568 2.630708 3.184987 4.622753 2.214499 22 H 3.526140 4.336004 3.423995 2.507754 2.210975 23 H 5.090921 4.447404 4.072639 4.672274 1.098887 11 12 13 14 15 11 C 0.000000 12 C 1.515088 0.000000 13 C 2.516923 1.386587 0.000000 14 C 2.920393 2.400977 1.407756 0.000000 15 C 2.558913 2.729052 2.400922 1.386656 0.000000 16 H 2.210953 3.326328 3.843620 3.382497 2.145678 17 H 1.098897 2.124755 2.988937 3.485590 3.278521 18 H 2.214520 1.089067 2.140873 3.386231 3.811722 19 H 3.490411 2.151509 1.088302 2.165173 3.379506 20 H 4.007658 3.379552 2.165182 1.088296 2.151608 21 H 3.538724 3.811783 3.386195 2.140890 1.089071 22 H 1.095546 2.145637 3.382377 3.843521 3.326041 23 H 2.183134 3.278034 3.484948 2.988380 2.124727 16 17 18 19 20 16 H 0.000000 17 H 2.909056 0.000000 18 H 4.214483 2.574169 0.000000 19 H 4.925160 3.844802 2.468889 0.000000 20 H 4.285581 4.524078 4.273673 2.488782 0.000000 21 H 2.487458 4.218261 4.889386 4.273663 2.468973 22 H 2.366997 1.748706 2.487485 4.285451 4.925035 23 H 1.748724 2.283789 4.217937 4.523392 3.844236 21 22 23 21 H 0.000000 22 H 4.214200 0.000000 23 H 2.574047 2.909441 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 2.404477 0.000318 0.418525 2 6 0 0.758594 0.694206 -0.971220 3 6 0 0.758435 -0.695010 -0.970473 4 1 0 3.487785 0.000333 0.239497 5 1 0 2.200950 0.000839 1.498167 6 1 0 0.505984 1.343873 -1.792563 7 1 0 0.506541 -1.345210 -1.791651 8 8 0 1.815935 -1.147966 -0.185035 9 8 0 1.815792 1.148024 -0.186086 10 6 0 -0.792524 -0.778445 1.417024 11 6 0 -0.792687 0.779713 1.416397 12 6 0 -1.194470 1.364548 0.077729 13 6 0 -2.109718 0.703317 -0.727080 14 6 0 -2.109407 -0.704439 -0.726554 15 6 0 -1.193512 -1.364503 0.078595 16 1 0 0.180724 -1.182632 1.716378 17 1 0 -1.507972 1.142752 2.167492 18 1 0 -1.089166 2.444682 -0.013317 19 1 0 -2.649441 1.243412 -1.502579 20 1 0 -2.648882 -1.245370 -1.501634 21 1 0 -1.087934 -2.444704 -0.011374 22 1 0 0.180641 1.184364 1.714911 23 1 0 -1.508170 -1.141038 2.167977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100532 1.0126914 0.9486256 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 650.5222699758 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000193 -0.000059 Ang= 0.04 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) = -500.488668952 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.000045984 -0.000001795 -0.000040157 2 6 -0.000028347 0.000032855 0.000023399 3 6 0.000022741 -0.000028993 0.000006635 4 1 -0.000001066 -0.000001887 -0.000003502 5 1 -0.000010543 0.000000072 -0.000003737 6 1 0.000009011 0.000002017 -0.000007131 7 1 -0.000003492 -0.000002117 0.000003763 8 8 0.000009330 0.000052294 0.000019339 9 8 0.000019782 -0.000053907 0.000015432 10 6 -0.000006596 -0.000007131 0.000006467 11 6 -0.000007334 0.000004693 0.000017645 12 6 0.000030048 -0.000004732 -0.000006690 13 6 -0.000016072 -0.000013821 -0.000007224 14 6 0.000012256 0.000009762 -0.000000469 15 6 -0.000004831 0.000013504 0.000002647 16 1 0.000012100 -0.000005841 -0.000007959 17 1 0.000003807 -0.000001799 0.000000620 18 1 -0.000007465 0.000001252 -0.000000946 19 1 -0.000000497 -0.000001365 -0.000000313 20 1 0.000000728 0.000000403 -0.000001665 21 1 0.000002188 0.000000529 -0.000006872 22 1 0.000006969 0.000004971 -0.000011091 23 1 0.000003268 0.000001037 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053907 RMS 0.000015992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046337 RMS 0.000006441 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03931 0.00055 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08226 0.08331 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18894 0.23009 0.23903 0.25517 Eigenvalues --- 0.26020 0.27563 0.28224 0.29803 0.30386 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38803 0.38924 Eigenvalues --- 0.40703 0.40976 0.43195 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56699 -0.56305 0.17255 -0.17076 -0.14927 D23 R5 D19 D15 D94 1 0.14762 0.13154 0.11672 -0.11464 0.10635 RFO step: Lambda0=1.155980909D-08 Lambda=-1.42987189D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047557 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R2 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 R3 2.69193 -0.00005 0.00000 -0.00006 -0.00006 2.69187 R4 2.69200 -0.00004 0.00000 -0.00028 -0.00028 2.69172 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R6 2.03572 0.00000 0.00000 0.00008 0.00008 2.03580 R7 2.63212 -0.00001 0.00000 0.00030 0.00030 2.63242 R8 4.37671 -0.00001 0.00000 -0.00295 -0.00295 4.37376 R9 2.03577 0.00000 0.00000 -0.00008 -0.00008 2.03569 R10 2.63235 -0.00002 0.00000 -0.00038 -0.00038 2.63197 R11 4.37457 -0.00001 0.00000 0.00339 0.00339 4.37796 R12 4.44368 -0.00001 0.00000 -0.00116 -0.00116 4.44253 R13 4.44361 0.00000 0.00000 -0.00085 -0.00085 4.44276 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 2.86320 0.00000 0.00000 -0.00013 -0.00013 2.86307 R16 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R17 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 R18 2.86310 0.00000 0.00000 0.00015 0.00015 2.86325 R19 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R20 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R21 2.62027 0.00001 0.00000 0.00016 0.00016 2.62043 R22 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R23 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R24 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R25 2.62040 0.00000 0.00000 -0.00023 -0.00023 2.62017 R26 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A2 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91610 A3 1.91612 0.00000 0.00000 0.00009 0.00009 1.91621 A4 1.91793 0.00000 0.00000 -0.00012 -0.00012 1.91781 A5 1.91786 0.00000 0.00000 0.00009 0.00009 1.91796 A6 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A7 2.21863 0.00000 0.00000 -0.00046 -0.00046 2.21817 A8 1.90244 -0.00001 0.00000 -0.00038 -0.00038 1.90206 A9 1.86407 0.00000 0.00000 0.00069 0.00069 1.86477 A10 1.99464 0.00001 0.00000 -0.00033 -0.00033 1.99431 A11 1.54381 0.00000 0.00000 0.00102 0.00102 1.54483 A12 1.86550 0.00001 0.00000 0.00016 0.00016 1.86566 A13 2.21827 0.00000 0.00000 0.00061 0.00061 2.21888 A14 1.90222 -0.00001 0.00000 0.00030 0.00030 1.90251 A15 1.86455 0.00000 0.00000 -0.00072 -0.00072 1.86383 A16 1.99441 0.00000 0.00000 0.00035 0.00035 1.99476 A17 1.54452 0.00000 0.00000 -0.00108 -0.00108 1.54344 A18 1.86561 0.00001 0.00000 -0.00019 -0.00019 1.86542 A19 1.82358 0.00000 0.00000 -0.00007 -0.00007 1.82351 A20 1.82346 0.00000 0.00000 0.00028 0.00028 1.82373 A21 1.05483 0.00001 0.00000 0.00029 0.00029 1.05512 A22 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A23 1.86544 0.00001 0.00000 0.00008 0.00008 1.86552 A24 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A25 1.94888 0.00000 0.00000 0.00004 0.00004 1.94893 A26 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A27 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91104 A28 1.87936 0.00000 0.00000 0.00017 0.00017 1.87953 A29 1.84428 0.00000 0.00000 -0.00007 -0.00007 1.84421 A30 1.96751 0.00000 0.00000 0.00003 0.00003 1.96755 A31 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A32 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94889 A33 1.87945 0.00000 0.00000 -0.00008 -0.00008 1.87936 A34 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91105 A35 1.84422 0.00000 0.00000 0.00009 0.00009 1.84431 A36 1.63566 0.00000 0.00000 0.00061 0.00061 1.63627 A37 1.72715 0.00000 0.00000 0.00061 0.00061 1.72776 A38 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A39 2.09879 0.00000 0.00000 -0.00026 -0.00026 2.09853 A40 2.01647 0.00000 0.00000 -0.00014 -0.00014 2.01633 A41 2.08090 0.00000 0.00000 -0.00015 -0.00015 2.08075 A42 2.06748 -0.00001 0.00000 -0.00023 -0.00023 2.06725 A43 2.09935 0.00000 0.00000 0.00010 0.00010 2.09945 A44 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A45 2.06732 0.00000 0.00000 0.00024 0.00024 2.06756 A46 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09052 A47 2.09942 0.00000 0.00000 -0.00011 -0.00011 2.09932 A48 1.63614 0.00000 0.00000 -0.00080 -0.00080 1.63534 A49 1.72758 0.00000 0.00000 -0.00066 -0.00066 1.72692 A50 1.73926 0.00000 0.00000 -0.00004 -0.00004 1.73922 A51 2.09856 0.00001 0.00000 0.00042 0.00042 2.09898 A52 2.01637 0.00000 0.00000 0.00017 0.00017 2.01653 A53 2.08082 0.00000 0.00000 0.00008 0.00008 2.08090 A54 2.15578 -0.00001 0.00000 0.00019 0.00019 2.15597 A55 2.15592 -0.00001 0.00000 -0.00025 -0.00025 2.15567 D1 -2.59502 0.00000 0.00000 0.00031 0.00031 -2.59470 D2 2.59491 0.00000 0.00000 -0.00003 -0.00003 2.59488 D3 -0.48276 0.00000 0.00000 0.00013 0.00013 -0.48263 D4 -1.57602 -0.00001 0.00000 -0.00021 -0.00021 -1.57623 D5 1.57603 0.00001 0.00000 0.00015 0.00015 1.57618 D6 0.48277 0.00000 0.00000 -0.00019 -0.00019 0.48257 D7 -2.24024 0.00000 0.00000 0.00001 0.00001 -2.24023 D8 1.92785 0.00000 0.00000 0.00014 0.00014 1.92799 D9 -0.15774 0.00000 0.00000 0.00008 0.00008 -0.15766 D10 2.24010 0.00000 0.00000 0.00042 0.00042 2.24052 D11 -1.92807 0.00000 0.00000 0.00053 0.00053 -1.92754 D12 0.15756 0.00000 0.00000 0.00045 0.00045 0.15801 D13 0.00115 -0.00001 0.00000 -0.00342 -0.00342 -0.00228 D14 2.50804 -0.00001 0.00000 -0.00121 -0.00121 2.50682 D15 -1.76525 0.00000 0.00000 -0.00166 -0.00166 -1.76690 D16 -2.50719 0.00000 0.00000 -0.00134 -0.00134 -2.50852 D17 -0.00030 0.00000 0.00000 0.00087 0.00087 0.00058 D18 2.00961 0.00001 0.00000 0.00043 0.00043 2.01003 D19 1.76636 0.00000 0.00000 -0.00169 -0.00169 1.76467 D20 -2.00994 0.00000 0.00000 0.00052 0.00052 -2.00942 D21 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D22 -0.09823 0.00000 0.00000 -0.00081 -0.00081 -0.09904 D23 -2.69568 0.00001 0.00000 0.00103 0.00103 -2.69465 D24 1.91049 0.00000 0.00000 -0.00011 -0.00011 1.91038 D25 1.13277 0.00000 0.00000 -0.00018 -0.00018 1.13259 D26 -0.98645 0.00000 0.00000 -0.00016 -0.00016 -0.98660 D27 -3.11373 0.00000 0.00000 -0.00018 -0.00018 -3.11391 D28 -2.90775 0.00000 0.00000 -0.00015 -0.00015 -2.90790 D29 1.25622 0.00000 0.00000 -0.00013 -0.00013 1.25609 D30 -0.87106 0.00000 0.00000 -0.00015 -0.00015 -0.87121 D31 -0.90157 0.00001 0.00000 -0.00015 -0.00015 -0.90172 D32 -3.02078 0.00001 0.00000 -0.00013 -0.00013 -3.02091 D33 1.13512 0.00001 0.00000 -0.00016 -0.00016 1.13497 D34 0.09871 0.00000 0.00000 -0.00059 -0.00059 0.09812 D35 2.69486 0.00000 0.00000 0.00142 0.00142 2.69628 D36 -1.91051 0.00000 0.00000 0.00021 0.00021 -1.91031 D37 -1.13260 0.00000 0.00000 -0.00027 -0.00027 -1.13287 D38 0.98656 0.00000 0.00000 -0.00014 -0.00013 0.98643 D39 3.11389 0.00000 0.00000 -0.00026 -0.00026 3.11363 D40 2.90794 -0.00001 0.00000 -0.00038 -0.00038 2.90756 D41 -1.25608 0.00000 0.00000 -0.00024 -0.00024 -1.25632 D42 0.87125 0.00000 0.00000 -0.00037 -0.00037 0.87088 D43 0.90176 -0.00001 0.00000 -0.00038 -0.00038 0.90138 D44 3.02092 0.00000 0.00000 -0.00024 -0.00024 3.02068 D45 -1.13494 -0.00001 0.00000 -0.00036 -0.00036 -1.13530 D46 -1.26648 0.00000 0.00000 -0.00129 -0.00130 -1.26777 D47 0.45520 0.00000 0.00000 -0.00088 -0.00088 0.45431 D48 1.26706 0.00000 0.00000 -0.00034 -0.00034 1.26672 D49 -0.45484 0.00000 0.00000 -0.00016 -0.00016 -0.45500 D50 0.00051 0.00000 0.00000 -0.00150 -0.00150 -0.00099 D51 2.08965 0.00000 0.00000 -0.00157 -0.00157 2.08808 D52 -2.15960 0.00001 0.00000 -0.00145 -0.00145 -2.16105 D53 2.16064 -0.00001 0.00000 -0.00161 -0.00161 2.15903 D54 -2.03340 0.00000 0.00000 -0.00168 -0.00168 -2.03508 D55 0.00053 0.00000 0.00000 -0.00156 -0.00156 -0.00103 D56 -2.08855 0.00000 0.00000 -0.00168 -0.00168 -2.09023 D57 0.00059 0.00000 0.00000 -0.00175 -0.00175 -0.00115 D58 2.03452 0.00000 0.00000 -0.00162 -0.00162 2.03290 D59 1.22201 0.00000 0.00000 0.00034 0.00034 1.22236 D60 -0.56984 0.00000 0.00000 0.00153 0.00153 -0.56832 D61 3.01203 0.00000 0.00000 -0.00008 -0.00008 3.01195 D62 -0.95887 0.00000 0.00000 0.00039 0.00039 -0.95848 D63 -2.75072 0.00000 0.00000 0.00157 0.00157 -2.74915 D64 0.83115 0.00000 0.00000 -0.00004 -0.00004 0.83111 D65 -2.95605 0.00000 0.00000 0.00041 0.00041 -2.95564 D66 1.53528 0.00000 0.00000 0.00160 0.00160 1.53688 D67 -1.16603 0.00000 0.00000 -0.00001 -0.00001 -1.16604 D68 -0.42134 0.00000 0.00000 0.00154 0.00154 -0.41980 D69 1.77030 0.00000 0.00000 0.00145 0.00145 1.77175 D70 -2.49324 0.00000 0.00000 0.00158 0.00158 -2.49166 D71 -1.22221 0.00000 0.00000 0.00021 0.00021 -1.22199 D72 0.56890 0.00000 0.00000 0.00125 0.00125 0.57016 D73 -3.01198 0.00000 0.00000 -0.00008 -0.00008 -3.01206 D74 2.95583 0.00000 0.00000 0.00022 0.00022 2.95605 D75 -1.53625 0.00000 0.00000 0.00126 0.00126 -1.53499 D76 1.16606 0.00000 0.00000 -0.00008 -0.00008 1.16598 D77 0.95867 0.00000 0.00000 0.00019 0.00019 0.95885 D78 2.74977 0.00000 0.00000 0.00123 0.00123 2.75100 D79 -0.83111 0.00000 0.00000 -0.00011 -0.00011 -0.83122 D80 0.42054 0.00000 0.00000 0.00081 0.00081 0.42135 D81 -1.77108 0.00000 0.00000 0.00081 0.00081 -1.77026 D82 2.49240 0.00000 0.00000 0.00089 0.00089 2.49329 D83 1.13874 0.00000 0.00000 0.00019 0.00019 1.13893 D84 -1.76019 0.00000 0.00000 0.00062 0.00062 -1.75957 D85 -0.60076 0.00000 0.00000 -0.00085 -0.00085 -0.60161 D86 2.78350 0.00000 0.00000 -0.00042 -0.00042 2.78308 D87 2.99613 0.00000 0.00000 0.00054 0.00054 2.99667 D88 0.09721 0.00000 0.00000 0.00097 0.00097 0.09817 D89 -0.00029 0.00000 0.00000 0.00085 0.00085 0.00057 D90 -2.90018 0.00000 0.00000 0.00042 0.00042 -2.89976 D91 2.89990 0.00000 0.00000 0.00044 0.00044 2.90033 D92 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D93 -1.13885 0.00000 0.00000 0.00012 0.00012 -1.13872 D94 0.60143 0.00000 0.00000 -0.00113 -0.00113 0.60030 D95 -2.99650 0.00000 0.00000 0.00056 0.00056 -2.99594 D96 1.75978 0.00000 0.00000 0.00057 0.00057 1.76035 D97 -2.78313 0.00000 0.00000 -0.00069 -0.00069 -2.78381 D98 -0.09787 0.00000 0.00000 0.00101 0.00101 -0.09686 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002000 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-6.571382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431731 -0.000003 0.334629 2 6 0 0.739530 0.695153 -0.997787 3 6 0 0.740062 -0.694064 -0.998697 4 1 0 3.508399 0.000087 0.119218 5 1 0 2.264685 -0.000619 1.420515 6 1 0 0.460155 1.345288 -1.810094 7 1 0 0.459502 -1.343926 -1.810742 8 8 0 1.823190 -1.147723 -0.249794 9 8 0 1.823098 1.148143 -0.248669 10 6 0 -0.729392 -0.779837 1.440305 11 6 0 -0.729341 0.778341 1.440862 12 6 0 -1.175407 1.364324 0.116707 13 6 0 -2.118231 0.704301 -0.656799 14 6 0 -2.118588 -0.703454 -0.657215 15 6 0 -1.176791 -1.364726 0.116230 16 1 0 0.253662 -1.184425 1.705196 17 1 0 -1.419200 1.140916 2.215568 18 1 0 -1.073038 2.444539 0.023227 19 1 0 -2.683654 1.245198 -1.413178 20 1 0 -2.684304 -1.243579 -1.413944 21 1 0 -1.074586 -2.444846 0.021572 22 1 0 0.253456 1.182634 1.707049 23 1 0 -1.418397 -1.142902 2.215566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263210 0.000000 3 C 2.263012 1.389217 0.000000 4 H 1.098005 3.065526 3.065169 0.000000 5 H 1.098659 2.942512 2.942435 1.800055 0.000000 6 H 3.208856 1.077297 2.212616 3.850143 3.937592 7 H 3.209118 2.212951 1.077243 3.850569 3.937535 8 O 1.424477 2.264951 1.392777 2.072092 2.073812 9 O 1.424398 1.393017 2.264781 2.072103 2.073844 10 C 3.438511 3.205872 2.848751 4.506930 3.093876 11 C 3.438306 2.848071 3.206021 4.506757 3.093766 12 C 3.862684 2.314492 3.024915 4.878441 3.923929 13 C 4.709685 2.878047 3.200338 5.723380 4.901235 14 C 4.709990 3.200145 2.878990 5.723705 4.901431 15 C 3.864143 3.025958 2.316717 4.879931 3.925010 16 H 2.832895 3.327911 2.790712 3.809423 2.350883 17 H 4.435008 3.896725 4.284981 5.475162 3.937794 18 H 4.284409 2.718129 3.765965 5.193662 4.367105 19 H 5.547298 3.491888 3.956560 6.499235 5.836774 20 H 5.547775 3.956578 3.492948 6.499758 5.837089 21 H 4.285969 3.766922 2.720136 5.195285 4.368297 22 H 2.833205 2.791065 3.328640 3.809761 2.351007 23 H 4.434820 4.284942 3.897678 5.474890 3.937260 6 7 8 9 10 6 H 0.000000 7 H 2.689215 0.000000 8 O 3.241529 2.081995 0.000000 9 O 2.081952 3.241894 2.295867 0.000000 10 C 4.061560 3.507274 3.083415 3.617312 0.000000 11 C 3.507855 4.060824 3.617106 3.083215 1.558178 12 C 2.527447 3.704404 3.928905 3.028410 2.558958 13 C 2.896382 3.488772 4.373837 3.987184 2.920512 14 C 3.489469 2.896098 3.987604 4.374038 2.517001 15 C 3.706008 2.528065 3.030009 3.930267 1.515069 16 H 4.335822 3.525568 2.507339 3.423681 1.095561 17 H 4.447437 5.090691 4.672149 4.072470 2.183154 18 H 2.630608 4.479352 4.622448 3.184678 3.538758 19 H 3.170346 4.091583 5.233658 4.655782 4.007777 20 H 4.092285 3.170337 4.656387 5.234012 3.490484 21 H 4.480575 2.631127 3.186421 4.623762 2.214547 22 H 3.526964 4.335991 3.424013 2.507947 2.210981 23 H 5.091757 4.447255 4.072581 4.672112 1.098897 11 12 13 14 15 11 C 0.000000 12 C 1.515169 0.000000 13 C 2.516879 1.386672 0.000000 14 C 2.920214 2.400886 1.407756 0.000000 15 C 2.558827 2.729051 2.400991 1.386535 0.000000 16 H 2.211022 3.325907 3.843460 3.382291 2.145581 17 H 1.098879 2.124749 2.988272 3.484785 3.277839 18 H 2.214505 1.089074 2.140862 3.386154 3.811813 19 H 3.490392 2.151638 1.088293 2.165185 3.379561 20 H 4.007488 3.379471 2.165167 1.088306 2.151443 21 H 3.538716 3.811692 3.386224 2.140827 1.089066 22 H 1.095536 2.145658 3.382526 3.843653 3.326463 23 H 2.183149 3.278786 3.486031 2.989357 2.124804 16 17 18 19 20 16 H 0.000000 17 H 2.909667 0.000000 18 H 4.214088 2.574027 0.000000 19 H 4.924952 3.844153 2.468960 0.000000 20 H 4.285345 4.523236 4.273624 2.488778 0.000000 21 H 2.487467 4.217828 4.889386 4.273644 2.468794 22 H 2.367060 1.748745 2.487418 4.285597 4.925195 23 H 1.748710 2.283819 4.218455 4.524564 3.845257 21 22 23 21 H 0.000000 22 H 4.214634 0.000000 23 H 2.574272 2.908918 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 2.404310 -0.000616 0.418547 2 6 0 0.758371 0.695382 -0.970189 3 6 0 0.758689 -0.693835 -0.971634 4 1 0 3.487661 -0.000646 0.239757 5 1 0 2.200550 -0.001626 1.498146 6 1 0 0.506807 1.345888 -1.791241 7 1 0 0.505703 -1.343325 -1.792982 8 8 0 1.815728 -1.147992 -0.186625 9 8 0 1.816002 1.147873 -0.184591 10 6 0 -0.792614 -0.780285 1.416120 11 6 0 -0.792308 0.777893 1.417298 12 6 0 -1.193128 1.364479 0.079017 13 6 0 -2.109305 0.704938 -0.726268 14 6 0 -2.109896 -0.702817 -0.727256 15 6 0 -1.194976 -1.364570 0.077407 16 1 0 0.180824 -1.185163 1.714021 17 1 0 -1.507968 1.140296 2.168317 18 1 0 -1.087459 2.444712 -0.010510 19 1 0 -2.648667 1.246238 -1.501164 20 1 0 -2.649730 -1.242538 -1.502942 21 1 0 -1.089811 -2.444673 -0.014162 22 1 0 0.180972 1.181896 1.716808 23 1 0 -1.507568 -1.143523 2.167434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127098 0.9486509 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 650.5288994176 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000630 -0.000013 0.000146 Ang= -0.07 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) = -500.488668930 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000000178 0.000003174 -0.000000293 2 6 0.000047705 0.000000991 -0.000017023 3 6 -0.000053984 -0.000008264 0.000017119 4 1 -0.000000097 0.000003752 -0.000000403 5 1 -0.000003832 -0.000000094 0.000002770 6 1 -0.000012931 0.000000207 0.000010335 7 1 0.000011969 -0.000000035 -0.000011286 8 8 0.000012398 0.000001894 -0.000003262 9 8 -0.000009334 0.000001445 0.000003590 10 6 -0.000001057 0.000002231 0.000014532 11 6 0.000000457 0.000002909 -0.000007398 12 6 -0.000031326 -0.000009518 0.000010144 13 6 0.000027201 0.000002919 0.000006622 14 6 -0.000029515 0.000005748 -0.000005980 15 6 0.000037718 -0.000008565 -0.000008756 16 1 -0.000003153 -0.000000294 -0.000007971 17 1 0.000000281 0.000000370 0.000001795 18 1 0.000008725 -0.000001734 -0.000006766 19 1 0.000001607 0.000000690 -0.000001615 20 1 -0.000000836 0.000001221 0.000001027 21 1 -0.000010335 -0.000001843 0.000004977 22 1 0.000006820 0.000001838 -0.000001602 23 1 0.000001343 0.000000958 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053984 RMS 0.000013113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017940 RMS 0.000003537 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03902 0.00089 0.00116 0.00218 0.00464 Eigenvalues --- 0.00512 0.01369 0.01412 0.01473 0.01492 Eigenvalues --- 0.01791 0.01984 0.02296 0.02351 0.02519 Eigenvalues --- 0.02900 0.03112 0.03310 0.03329 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05456 0.06146 0.06462 Eigenvalues --- 0.08226 0.08331 0.08879 0.09346 0.11185 Eigenvalues --- 0.11771 0.12151 0.12716 0.15480 0.16202 Eigenvalues --- 0.16906 0.18910 0.23044 0.23905 0.25519 Eigenvalues --- 0.26020 0.27569 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32065 0.33292 0.33991 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38924 Eigenvalues --- 0.40708 0.40981 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 -0.56585 -0.56451 0.17127 -0.17119 0.14924 D35 R5 D19 D15 D85 1 -0.14920 0.13133 0.11583 -0.11564 -0.10628 RFO step: Lambda0=2.573659168D-10 Lambda=-1.31754437D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034810 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R2 2.07616 0.00000 0.00000 0.00001 0.00001 2.07618 R3 2.69187 0.00000 0.00000 -0.00009 -0.00009 2.69178 R4 2.69172 0.00000 0.00000 0.00006 0.00006 2.69178 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R7 2.63242 0.00000 0.00000 -0.00023 -0.00023 2.63219 R8 4.37376 0.00000 0.00000 0.00220 0.00220 4.37595 R9 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R10 2.63197 0.00001 0.00000 0.00023 0.00023 2.63220 R11 4.37796 -0.00001 0.00000 -0.00213 -0.00213 4.37583 R12 4.44253 0.00000 0.00000 -0.00099 -0.00099 4.44154 R13 4.44276 -0.00001 0.00000 -0.00134 -0.00134 4.44142 R14 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R15 2.86307 0.00001 0.00000 0.00010 0.00010 2.86317 R16 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R17 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R18 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R19 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R20 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R21 2.62043 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R22 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R23 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R24 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R25 2.62017 0.00002 0.00000 0.00012 0.00012 2.62030 R26 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R27 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A2 1.91610 0.00000 0.00000 0.00006 0.00006 1.91615 A3 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A4 1.91781 0.00000 0.00000 0.00007 0.00007 1.91789 A5 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A6 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A7 2.21817 0.00000 0.00000 0.00037 0.00037 2.21854 A8 1.90206 0.00001 0.00000 0.00021 0.00021 1.90228 A9 1.86477 0.00000 0.00000 -0.00048 -0.00048 1.86429 A10 1.99431 0.00000 0.00000 0.00022 0.00022 1.99453 A11 1.54483 0.00000 0.00000 -0.00068 -0.00068 1.54415 A12 1.86566 0.00000 0.00000 -0.00011 -0.00011 1.86555 A13 2.21888 0.00000 0.00000 -0.00035 -0.00035 2.21852 A14 1.90251 -0.00001 0.00000 -0.00023 -0.00023 1.90228 A15 1.86383 0.00000 0.00000 0.00047 0.00047 1.86430 A16 1.99476 0.00000 0.00000 -0.00023 -0.00023 1.99452 A17 1.54344 0.00000 0.00000 0.00072 0.00072 1.54417 A18 1.86542 0.00000 0.00000 0.00011 0.00011 1.86553 A19 1.82351 0.00000 0.00000 0.00035 0.00035 1.82386 A20 1.82373 0.00000 0.00000 0.00009 0.00009 1.82382 A21 1.05512 0.00000 0.00000 0.00032 0.00032 1.05544 A22 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A23 1.86552 0.00000 0.00000 -0.00006 -0.00006 1.86546 A24 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A25 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A26 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A27 1.91104 0.00000 0.00000 -0.00002 -0.00002 1.91101 A28 1.87953 0.00000 0.00000 -0.00008 -0.00008 1.87945 A29 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A30 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96751 A31 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A32 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A33 1.87936 0.00000 0.00000 0.00011 0.00011 1.87948 A34 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91099 A35 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A36 1.63627 0.00000 0.00000 -0.00053 -0.00053 1.63574 A37 1.72776 0.00000 0.00000 -0.00042 -0.00042 1.72734 A38 1.73926 0.00000 0.00000 0.00001 0.00001 1.73927 A39 2.09853 0.00000 0.00000 0.00025 0.00025 2.09878 A40 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A41 2.08075 0.00000 0.00000 0.00007 0.00007 2.08081 A42 2.06725 0.00001 0.00000 0.00016 0.00016 2.06741 A43 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A44 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A45 2.06756 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A46 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A47 2.09932 0.00000 0.00000 0.00007 0.00007 2.09939 A48 1.63534 0.00000 0.00000 0.00046 0.00046 1.63579 A49 1.72692 0.00000 0.00000 0.00044 0.00044 1.72736 A50 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A51 2.09898 0.00000 0.00000 -0.00022 -0.00022 2.09876 A52 2.01653 0.00000 0.00000 -0.00011 -0.00011 2.01643 A53 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A54 2.15597 0.00000 0.00000 -0.00026 -0.00026 2.15570 A55 2.15567 0.00000 0.00000 0.00010 0.00010 2.15577 D1 -2.59470 0.00000 0.00000 0.00011 0.00011 -2.59459 D2 2.59488 0.00000 0.00000 -0.00029 -0.00029 2.59459 D3 -0.48263 0.00000 0.00000 0.00023 0.00023 -0.48239 D4 -1.57623 0.00000 0.00000 -0.00017 -0.00017 -1.57640 D5 1.57618 0.00000 0.00000 0.00022 0.00022 1.57639 D6 0.48257 0.00000 0.00000 -0.00018 -0.00018 0.48239 D7 -2.24023 0.00000 0.00000 -0.00049 -0.00049 -2.24072 D8 1.92799 0.00000 0.00000 -0.00058 -0.00058 1.92740 D9 -0.15766 0.00000 0.00000 -0.00053 -0.00053 -0.15819 D10 2.24052 0.00000 0.00000 0.00021 0.00021 2.24073 D11 -1.92754 0.00000 0.00000 0.00014 0.00014 -1.92740 D12 0.15801 0.00000 0.00000 0.00018 0.00018 0.15819 D13 -0.00228 0.00001 0.00000 0.00229 0.00229 0.00002 D14 2.50682 0.00000 0.00000 0.00084 0.00084 2.50766 D15 -1.76690 0.00001 0.00000 0.00109 0.00109 -1.76581 D16 -2.50852 0.00000 0.00000 0.00088 0.00088 -2.50764 D17 0.00058 -0.00001 0.00000 -0.00058 -0.00058 0.00000 D18 2.01003 0.00000 0.00000 -0.00032 -0.00032 2.00972 D19 1.76467 0.00001 0.00000 0.00115 0.00115 1.76582 D20 -2.00942 0.00000 0.00000 -0.00031 -0.00031 -2.00972 D21 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D22 -0.09904 0.00001 0.00000 0.00024 0.00024 -0.09880 D23 -2.69465 0.00000 0.00000 -0.00103 -0.00103 -2.69569 D24 1.91038 0.00000 0.00000 -0.00027 -0.00027 1.91011 D25 1.13259 0.00000 0.00000 0.00017 0.00017 1.13276 D26 -0.98660 0.00000 0.00000 0.00011 0.00011 -0.98650 D27 -3.11391 0.00000 0.00000 0.00016 0.00016 -3.11375 D28 -2.90790 0.00000 0.00000 0.00021 0.00021 -2.90769 D29 1.25609 0.00000 0.00000 0.00015 0.00015 1.25624 D30 -0.87121 0.00000 0.00000 0.00020 0.00020 -0.87101 D31 -0.90172 0.00000 0.00000 0.00021 0.00021 -0.90151 D32 -3.02091 0.00000 0.00000 0.00015 0.00015 -3.02076 D33 1.13497 0.00000 0.00000 0.00020 0.00020 1.13517 D34 0.09812 0.00001 0.00000 0.00068 0.00068 0.09880 D35 2.69628 0.00000 0.00000 -0.00062 -0.00062 2.69567 D36 -1.91031 0.00000 0.00000 0.00019 0.00019 -1.91012 D37 -1.13287 0.00000 0.00000 0.00014 0.00014 -1.13273 D38 0.98643 0.00000 0.00000 0.00009 0.00009 0.98652 D39 3.11363 0.00000 0.00000 0.00015 0.00015 3.11378 D40 2.90756 0.00000 0.00000 0.00016 0.00016 2.90772 D41 -1.25632 0.00000 0.00000 0.00011 0.00011 -1.25622 D42 0.87088 0.00000 0.00000 0.00016 0.00016 0.87104 D43 0.90138 0.00000 0.00000 0.00016 0.00016 0.90154 D44 3.02068 0.00000 0.00000 0.00011 0.00011 3.02079 D45 -1.13530 0.00000 0.00000 0.00016 0.00016 -1.13514 D46 -1.26777 0.00000 0.00000 0.00017 0.00017 -1.26760 D47 0.45431 0.00000 0.00000 0.00014 0.00014 0.45445 D48 1.26672 0.00000 0.00000 0.00102 0.00102 1.26774 D49 -0.45500 0.00000 0.00000 0.00060 0.00060 -0.45440 D50 -0.00099 0.00000 0.00000 0.00107 0.00107 0.00008 D51 2.08808 0.00000 0.00000 0.00119 0.00119 2.08927 D52 -2.16105 0.00000 0.00000 0.00114 0.00114 -2.15991 D53 2.15903 0.00000 0.00000 0.00105 0.00105 2.16008 D54 -2.03508 0.00000 0.00000 0.00117 0.00117 -2.03391 D55 -0.00103 0.00000 0.00000 0.00113 0.00113 0.00010 D56 -2.09023 0.00000 0.00000 0.00114 0.00114 -2.08909 D57 -0.00115 0.00000 0.00000 0.00125 0.00125 0.00010 D58 2.03290 0.00000 0.00000 0.00121 0.00121 2.03411 D59 1.22236 0.00000 0.00000 -0.00020 -0.00020 1.22216 D60 -0.56832 0.00000 0.00000 -0.00095 -0.00095 -0.56927 D61 3.01195 0.00000 0.00000 0.00004 0.00004 3.01198 D62 -0.95848 0.00000 0.00000 -0.00019 -0.00019 -0.95867 D63 -2.74915 0.00000 0.00000 -0.00094 -0.00094 -2.75010 D64 0.83111 0.00000 0.00000 0.00004 0.00004 0.83115 D65 -2.95564 0.00000 0.00000 -0.00021 -0.00021 -2.95585 D66 1.53688 0.00000 0.00000 -0.00097 -0.00097 1.53591 D67 -1.16604 0.00000 0.00000 0.00002 0.00002 -1.16602 D68 -0.41980 0.00000 0.00000 -0.00059 -0.00059 -0.42039 D69 1.77175 0.00000 0.00000 -0.00057 -0.00057 1.77118 D70 -2.49166 0.00000 0.00000 -0.00064 -0.00064 -2.49230 D71 -1.22199 0.00000 0.00000 -0.00024 -0.00024 -1.22223 D72 0.57016 0.00000 0.00000 -0.00101 -0.00101 0.56915 D73 -3.01206 0.00000 0.00000 0.00000 0.00000 -3.01206 D74 2.95605 0.00000 0.00000 -0.00028 -0.00028 2.95576 D75 -1.53499 0.00000 0.00000 -0.00106 -0.00106 -1.53604 D76 1.16598 0.00000 0.00000 -0.00005 -0.00005 1.16593 D77 0.95885 0.00000 0.00000 -0.00027 -0.00027 0.95859 D78 2.75100 0.00000 0.00000 -0.00104 -0.00104 2.74996 D79 -0.83122 0.00000 0.00000 -0.00003 -0.00003 -0.83124 D80 0.42135 0.00000 0.00000 -0.00109 -0.00109 0.42026 D81 -1.77026 0.00000 0.00000 -0.00103 -0.00103 -1.77129 D82 2.49329 0.00000 0.00000 -0.00111 -0.00111 2.49217 D83 1.13893 0.00000 0.00000 -0.00013 -0.00013 1.13880 D84 -1.75957 0.00000 0.00000 -0.00043 -0.00043 -1.75999 D85 -0.60161 0.00000 0.00000 0.00070 0.00070 -0.60091 D86 2.78308 0.00000 0.00000 0.00040 0.00040 2.78348 D87 2.99667 0.00000 0.00000 -0.00035 -0.00035 2.99631 D88 0.09817 0.00000 0.00000 -0.00066 -0.00066 0.09752 D89 0.00057 -0.00001 0.00000 -0.00056 -0.00056 0.00000 D90 -2.89976 0.00000 0.00000 -0.00029 -0.00029 -2.90005 D91 2.90033 0.00000 0.00000 -0.00027 -0.00027 2.90006 D92 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D93 -1.13872 0.00000 0.00000 -0.00011 -0.00011 -1.13884 D94 0.60030 0.00000 0.00000 0.00064 0.00064 0.60094 D95 -2.99594 0.00000 0.00000 -0.00039 -0.00039 -2.99633 D96 1.76035 0.00000 0.00000 -0.00040 -0.00040 1.75995 D97 -2.78381 0.00000 0.00000 0.00036 0.00036 -2.78346 D98 -0.09686 0.00000 0.00000 -0.00067 -0.00067 -0.09754 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-6.574828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.393 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3145 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0772 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3167 -DE/DX = 0.0 ! ! R12 R(5,16) 2.3509 -DE/DX = 0.0 ! ! R13 R(5,22) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0956 -DE/DX = 0.0 ! ! R17 R(10,23) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5152 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0989 -DE/DX = 0.0 ! ! R20 R(11,22) 1.0955 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3867 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4078 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0883 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3865 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.0594 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7842 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7906 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.8827 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.8908 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3917 -DE/DX = 0.0 ! ! A7 A(3,2,6) 127.0917 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9802 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8433 -DE/DX = 0.0 ! ! A10 A(6,2,9) 114.2653 -DE/DX = 0.0 ! ! A11 A(6,2,12) 88.5125 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8942 -DE/DX = 0.0 ! ! A13 A(2,3,7) 127.1323 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0061 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.7895 -DE/DX = 0.0 ! ! A16 A(7,3,8) 114.2912 -DE/DX = 0.0 ! ! A17 A(7,3,15) 88.4327 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8809 -DE/DX = 0.0 ! ! A19 A(1,5,16) 104.4795 -DE/DX = 0.0 ! ! A20 A(1,5,22) 104.4922 -DE/DX = 0.0 ! ! A21 A(16,5,22) 60.454 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8814 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8861 -DE/DX = 0.0 ! ! A24 A(11,10,15) 112.7288 -DE/DX = 0.0 ! ! A25 A(11,10,16) 111.6652 -DE/DX = 0.0 ! ! A26 A(11,10,23) 109.2784 -DE/DX = 0.0 ! ! A27 A(15,10,16) 109.4943 -DE/DX = 0.0 ! ! A28 A(15,10,23) 107.6893 -DE/DX = 0.0 ! ! A29 A(16,10,23) 105.6654 -DE/DX = 0.0 ! ! A30 A(10,11,12) 112.7321 -DE/DX = 0.0 ! ! A31 A(10,11,17) 109.2798 -DE/DX = 0.0 ! ! A32 A(10,11,22) 111.6634 -DE/DX = 0.0 ! ! A33 A(12,11,17) 107.6795 -DE/DX = 0.0 ! ! A34 A(12,11,22) 109.495 -DE/DX = 0.0 ! ! A35 A(17,11,22) 105.6714 -DE/DX = 0.0 ! ! A36 A(2,12,11) 93.7515 -DE/DX = 0.0 ! ! A37 A(2,12,13) 98.9936 -DE/DX = 0.0 ! ! A38 A(2,12,18) 99.6523 -DE/DX = 0.0 ! ! A39 A(11,12,13) 120.2371 -DE/DX = 0.0 ! ! A40 A(11,12,18) 115.5272 -DE/DX = 0.0 ! ! A41 A(13,12,18) 119.218 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.4449 -DE/DX = 0.0 ! ! A43 A(12,13,19) 120.2898 -DE/DX = 0.0 ! ! A44 A(14,13,19) 119.7804 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.4627 -DE/DX = 0.0 ! ! A46 A(13,14,20) 119.7777 -DE/DX = 0.0 ! ! A47 A(15,14,20) 120.2819 -DE/DX = 0.0 ! ! A48 A(3,15,10) 93.698 -DE/DX = 0.0 ! ! A49 A(3,15,14) 98.9451 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.6502 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.263 -DE/DX = 0.0 ! ! A52 A(10,15,21) 115.5389 -DE/DX = 0.0 ! ! A53 A(14,15,21) 119.2267 -DE/DX = 0.0 ! ! A54 A(5,16,10) 123.5279 -DE/DX = 0.0 ! ! A55 A(5,22,11) 123.5107 -DE/DX = 0.0 ! ! D1 D(4,1,5,16) -148.6655 -DE/DX = 0.0 ! ! D2 D(4,1,5,22) 148.6757 -DE/DX = 0.0 ! ! D3 D(8,1,5,16) -27.6525 -DE/DX = 0.0 ! ! D4 D(8,1,5,22) -90.3112 -DE/DX = 0.0 ! ! D5 D(9,1,5,16) 90.3082 -DE/DX = 0.0 ! ! D6 D(9,1,5,22) 27.6494 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) -128.356 -DE/DX = 0.0 ! ! D8 D(5,1,8,3) 110.4656 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0332 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) 128.3721 -DE/DX = 0.0 ! ! D11 D(5,1,9,2) -110.4401 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0535 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) -0.1304 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 143.6305 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) -101.2361 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) -143.7278 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0331 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 115.1665 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) 101.108 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -115.1311 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.0023 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6747 -DE/DX = 0.0 ! ! D23 D(6,2,9,1) -154.3922 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 109.4566 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) 64.8926 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) -56.5282 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) -178.4138 -DE/DX = 0.0 ! ! D28 D(6,2,12,11) -166.6102 -DE/DX = 0.0 ! ! D29 D(6,2,12,13) 71.9689 -DE/DX = 0.0 ! ! D30 D(6,2,12,18) -49.9167 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -51.6647 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -173.0855 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 65.0289 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6218 -DE/DX = 0.0 ! ! D35 D(7,3,8,1) 154.4856 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -109.4525 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) -64.9089 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) 56.5182 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.3979 -DE/DX = 0.0 ! ! D40 D(7,3,15,10) 166.591 -DE/DX = 0.0 ! ! D41 D(7,3,15,14) -71.982 -DE/DX = 0.0 ! ! D42 D(7,3,15,21) 49.8977 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 51.6454 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 173.0725 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -65.0478 -DE/DX = 0.0 ! ! D46 D(1,5,16,10) -72.6381 -DE/DX = 0.0 ! ! D47 D(22,5,16,10) 26.0303 -DE/DX = 0.0 ! ! D48 D(1,5,22,11) 72.5775 -DE/DX = 0.0 ! ! D49 D(16,5,22,11) -26.0693 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0569 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 119.6385 -DE/DX = 0.0 ! ! D52 D(15,10,11,22) -123.819 -DE/DX = 0.0 ! ! D53 D(16,10,11,12) 123.7033 -DE/DX = 0.0 ! ! D54 D(16,10,11,17) -116.6014 -DE/DX = 0.0 ! ! D55 D(16,10,11,22) -0.0589 -DE/DX = 0.0 ! ! D56 D(23,10,11,12) -119.7614 -DE/DX = 0.0 ! ! D57 D(23,10,11,17) -0.0661 -DE/DX = 0.0 ! ! D58 D(23,10,11,22) 116.4764 -DE/DX = 0.0 ! ! D59 D(11,10,15,3) 70.0358 -DE/DX = 0.0 ! ! D60 D(11,10,15,14) -32.5622 -DE/DX = 0.0 ! ! D61 D(11,10,15,21) 172.5719 -DE/DX = 0.0 ! ! D62 D(16,10,15,3) -54.9168 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) -157.5148 -DE/DX = 0.0 ! ! D64 D(16,10,15,21) 47.6193 -DE/DX = 0.0 ! ! D65 D(23,10,15,3) -169.3455 -DE/DX = 0.0 ! ! D66 D(23,10,15,14) 88.0565 -DE/DX = 0.0 ! ! D67 D(23,10,15,21) -66.8094 -DE/DX = 0.0 ! ! D68 D(11,10,16,5) -24.0528 -DE/DX = 0.0 ! ! D69 D(15,10,16,5) 101.5137 -DE/DX = 0.0 ! ! D70 D(23,10,16,5) -142.7619 -DE/DX = 0.0 ! ! D71 D(10,11,12,2) -70.015 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 32.6676 -DE/DX = 0.0 ! ! D73 D(10,11,12,18) -172.5784 -DE/DX = 0.0 ! ! D74 D(17,11,12,2) 169.3691 -DE/DX = 0.0 ! ! D75 D(17,11,12,13) -87.9483 -DE/DX = 0.0 ! ! D76 D(17,11,12,18) 66.8057 -DE/DX = 0.0 ! ! D77 D(22,11,12,2) 54.9383 -DE/DX = 0.0 ! ! D78 D(22,11,12,13) 157.6208 -DE/DX = 0.0 ! ! D79 D(22,11,12,18) -47.6251 -DE/DX = 0.0 ! ! D80 D(10,11,22,5) 24.1413 -DE/DX = 0.0 ! ! D81 D(12,11,22,5) -101.4287 -DE/DX = 0.0 ! ! D82 D(17,11,22,5) 142.8548 -DE/DX = 0.0 ! ! D83 D(2,12,13,14) 65.2557 -DE/DX = 0.0 ! ! D84 D(2,12,13,19) -100.8158 -DE/DX = 0.0 ! ! D85 D(11,12,13,14) -34.4698 -DE/DX = 0.0 ! ! D86 D(11,12,13,19) 159.4588 -DE/DX = 0.0 ! ! D87 D(18,12,13,14) 171.6963 -DE/DX = 0.0 ! ! D88 D(18,12,13,19) 5.6249 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) 0.0326 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) -166.1441 -DE/DX = 0.0 ! ! D91 D(19,13,14,15) 166.1768 -DE/DX = 0.0 ! ! D92 D(19,13,14,20) 0.0002 -DE/DX = 0.0 ! ! D93 D(13,14,15,3) -65.2441 -DE/DX = 0.0 ! ! D94 D(13,14,15,10) 34.3946 -DE/DX = 0.0 ! ! D95 D(13,14,15,21) -171.6546 -DE/DX = 0.0 ! ! D96 D(20,14,15,3) 100.8606 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) -159.5007 -DE/DX = 0.0 ! ! D98 D(20,14,15,21) -5.5499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431731 -0.000003 0.334629 2 6 0 0.739530 0.695153 -0.997787 3 6 0 0.740062 -0.694064 -0.998697 4 1 0 3.508399 0.000087 0.119218 5 1 0 2.264685 -0.000619 1.420515 6 1 0 0.460155 1.345288 -1.810094 7 1 0 0.459502 -1.343926 -1.810742 8 8 0 1.823190 -1.147723 -0.249794 9 8 0 1.823098 1.148143 -0.248669 10 6 0 -0.729392 -0.779837 1.440305 11 6 0 -0.729341 0.778341 1.440862 12 6 0 -1.175407 1.364324 0.116707 13 6 0 -2.118231 0.704301 -0.656799 14 6 0 -2.118588 -0.703454 -0.657215 15 6 0 -1.176791 -1.364726 0.116230 16 1 0 0.253662 -1.184425 1.705196 17 1 0 -1.419200 1.140916 2.215568 18 1 0 -1.073038 2.444539 0.023227 19 1 0 -2.683654 1.245198 -1.413178 20 1 0 -2.684304 -1.243579 -1.413944 21 1 0 -1.074586 -2.444846 0.021572 22 1 0 0.253456 1.182634 1.707049 23 1 0 -1.418397 -1.142902 2.215566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263210 0.000000 3 C 2.263012 1.389217 0.000000 4 H 1.098005 3.065526 3.065169 0.000000 5 H 1.098659 2.942512 2.942435 1.800055 0.000000 6 H 3.208856 1.077297 2.212616 3.850143 3.937592 7 H 3.209118 2.212951 1.077243 3.850569 3.937535 8 O 1.424477 2.264951 1.392777 2.072092 2.073812 9 O 1.424398 1.393017 2.264781 2.072103 2.073844 10 C 3.438511 3.205872 2.848751 4.506930 3.093876 11 C 3.438306 2.848071 3.206021 4.506757 3.093766 12 C 3.862684 2.314492 3.024915 4.878441 3.923929 13 C 4.709685 2.878047 3.200338 5.723380 4.901235 14 C 4.709990 3.200145 2.878990 5.723705 4.901431 15 C 3.864143 3.025958 2.316717 4.879931 3.925010 16 H 2.832895 3.327911 2.790712 3.809423 2.350883 17 H 4.435008 3.896725 4.284981 5.475162 3.937794 18 H 4.284409 2.718129 3.765965 5.193662 4.367105 19 H 5.547298 3.491888 3.956560 6.499235 5.836774 20 H 5.547775 3.956578 3.492948 6.499758 5.837089 21 H 4.285969 3.766922 2.720136 5.195285 4.368297 22 H 2.833205 2.791065 3.328640 3.809761 2.351007 23 H 4.434820 4.284942 3.897678 5.474890 3.937260 6 7 8 9 10 6 H 0.000000 7 H 2.689215 0.000000 8 O 3.241529 2.081995 0.000000 9 O 2.081952 3.241894 2.295867 0.000000 10 C 4.061560 3.507274 3.083415 3.617312 0.000000 11 C 3.507855 4.060824 3.617106 3.083215 1.558178 12 C 2.527447 3.704404 3.928905 3.028410 2.558958 13 C 2.896382 3.488772 4.373837 3.987184 2.920512 14 C 3.489469 2.896098 3.987604 4.374038 2.517001 15 C 3.706008 2.528065 3.030009 3.930267 1.515069 16 H 4.335822 3.525568 2.507339 3.423681 1.095561 17 H 4.447437 5.090691 4.672149 4.072470 2.183154 18 H 2.630608 4.479352 4.622448 3.184678 3.538758 19 H 3.170346 4.091583 5.233658 4.655782 4.007777 20 H 4.092285 3.170337 4.656387 5.234012 3.490484 21 H 4.480575 2.631127 3.186421 4.623762 2.214547 22 H 3.526964 4.335991 3.424013 2.507947 2.210981 23 H 5.091757 4.447255 4.072581 4.672112 1.098897 11 12 13 14 15 11 C 0.000000 12 C 1.515169 0.000000 13 C 2.516879 1.386672 0.000000 14 C 2.920214 2.400886 1.407756 0.000000 15 C 2.558827 2.729051 2.400991 1.386535 0.000000 16 H 2.211022 3.325907 3.843460 3.382291 2.145581 17 H 1.098879 2.124749 2.988272 3.484785 3.277839 18 H 2.214505 1.089074 2.140862 3.386154 3.811813 19 H 3.490392 2.151638 1.088293 2.165185 3.379561 20 H 4.007488 3.379471 2.165167 1.088306 2.151443 21 H 3.538716 3.811692 3.386224 2.140827 1.089066 22 H 1.095536 2.145658 3.382526 3.843653 3.326463 23 H 2.183149 3.278786 3.486031 2.989357 2.124804 16 17 18 19 20 16 H 0.000000 17 H 2.909667 0.000000 18 H 4.214088 2.574027 0.000000 19 H 4.924952 3.844153 2.468960 0.000000 20 H 4.285345 4.523236 4.273624 2.488778 0.000000 21 H 2.487467 4.217828 4.889386 4.273644 2.468794 22 H 2.367060 1.748745 2.487418 4.285597 4.925195 23 H 1.748710 2.283819 4.218455 4.524564 3.845257 21 22 23 21 H 0.000000 22 H 4.214634 0.000000 23 H 2.574272 2.908918 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 2.404310 -0.000616 0.418547 2 6 0 0.758371 0.695382 -0.970189 3 6 0 0.758689 -0.693835 -0.971634 4 1 0 3.487661 -0.000646 0.239757 5 1 0 2.200550 -0.001626 1.498146 6 1 0 0.506807 1.345888 -1.791241 7 1 0 0.505703 -1.343325 -1.792982 8 8 0 1.815728 -1.147992 -0.186625 9 8 0 1.816002 1.147873 -0.184591 10 6 0 -0.792614 -0.780285 1.416120 11 6 0 -0.792308 0.777893 1.417298 12 6 0 -1.193128 1.364479 0.079017 13 6 0 -2.109305 0.704938 -0.726268 14 6 0 -2.109896 -0.702817 -0.727256 15 6 0 -1.194976 -1.364570 0.077407 16 1 0 0.180824 -1.185163 1.714021 17 1 0 -1.507968 1.140296 2.168317 18 1 0 -1.087459 2.444712 -0.010510 19 1 0 -2.648667 1.246238 -1.501164 20 1 0 -2.649730 -1.242538 -1.502942 21 1 0 -1.089811 -2.444673 -0.014162 22 1 0 0.180972 1.181896 1.716808 23 1 0 -1.507568 -1.143523 2.167434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127098 0.9486509 ********************************************************************** 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 -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 3 2PX -0.00011 -0.00012 -0.00077 -0.00008 0.00000 4 2PY -0.00031 0.00029 0.00000 0.00000 -0.00008 5 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 6 3S -0.00197 -0.00207 -0.01350 0.00274 0.00003 7 3PX 0.00029 0.00031 0.00060 -0.00136 -0.00001 8 3PY 0.00082 -0.00079 0.00000 0.00000 -0.00025 9 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 10 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 11 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 12 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 13 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 14 4XZ 0.00007 0.00007 0.00006 0.00025 0.00000 15 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.69510 0.70923 17 2S 0.00005 0.00031 -0.00038 0.03425 0.03594 18 2PX -0.00005 0.00026 0.00006 0.00040 0.00036 19 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 20 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 21 3S 0.00033 -0.00223 0.00089 -0.00698 -0.01907 22 3PX 0.00042 -0.00102 0.00066 0.00005 -0.00024 23 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 24 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 25 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00618 26 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 27 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00611 28 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 29 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 30 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00012 0.70889 -0.69544 32 2S 0.00030 0.00007 -0.00038 0.03495 -0.03526 33 2PX 0.00026 -0.00004 0.00006 0.00041 -0.00036 34 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 35 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 36 3S -0.00225 0.00022 0.00089 -0.00734 0.01892 37 3PX -0.00104 0.00037 0.00066 0.00005 0.00024 38 3PY 0.00064 0.00007 0.00057 0.00043 0.00481 39 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 40 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 41 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 42 4ZZ 0.00006 -0.00003 -0.00003 -0.00641 0.00598 43 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 44 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 45 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 46 4 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 47 2S 0.00009 0.00010 0.00240 0.00015 0.00000 48 5 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 49 2S 0.00012 0.00012 0.00276 -0.00005 0.00000 50 6 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 51 2S 0.00011 0.00004 0.00039 0.00139 0.00072 52 7 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 53 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 54 8 O 1S 0.99242 0.02363 -0.00007 -0.00004 0.00014 55 2S 0.02572 0.00068 0.00001 0.00009 0.00035 56 2PX -0.00026 -0.00001 -0.00009 0.00008 -0.00006 57 2PY 0.00088 0.00000 0.00000 0.00004 0.00003 58 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 59 3S 0.01320 0.00012 0.00114 0.00003 -0.00351 60 3PX -0.00036 0.00010 0.00053 -0.00028 0.00045 61 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 62 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 63 4XX -0.00822 -0.00017 -0.00010 -0.00016 0.00038 64 4YY -0.00830 -0.00024 -0.00050 -0.00004 0.00038 65 4ZZ -0.00822 -0.00018 -0.00002 -0.00008 0.00034 66 4XY -0.00001 0.00001 -0.00016 0.00010 -0.00017 67 4XZ -0.00004 -0.00002 -0.00020 -0.00032 0.00037 68 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 69 9 O 1S -0.02361 0.99242 -0.00007 -0.00003 -0.00014 70 2S -0.00055 0.02573 0.00001 0.00009 -0.00035 71 2PX 0.00001 -0.00026 -0.00009 0.00008 0.00006 72 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 73 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 74 3S -0.00051 0.01319 0.00114 -0.00003 0.00352 75 3PX 0.00012 -0.00035 0.00053 -0.00028 -0.00045 76 3PY -0.00009 -0.00038 0.00039 0.00073 -0.00031 77 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 78 4XX 0.00022 -0.00822 -0.00010 -0.00015 -0.00039 79 4YY 0.00016 -0.00830 -0.00050 -0.00003 -0.00038 80 4ZZ 0.00022 -0.00822 -0.00002 -0.00008 -0.00034 81 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 82 4XZ -0.00002 -0.00004 -0.00020 -0.00031 -0.00038 83 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 85 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 86 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 87 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 88 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 89 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 90 3PX 0.00011 0.00005 0.00001 0.00055 -0.00140 91 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 92 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 93 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 95 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 96 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 97 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 98 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 99 11 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 100 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 101 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 102 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 103 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 104 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 105 3PX 0.00005 0.00011 0.00002 0.00053 0.00141 106 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 107 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 108 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 109 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 110 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 111 4XY 0.00000 0.00000 0.00002 0.00002 -0.00005 112 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 113 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 114 12 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 115 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 116 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 117 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 118 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 119 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 120 3PX -0.00010 -0.00008 -0.00019 0.00090 0.00077 121 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 122 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 123 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 124 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 125 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 126 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 127 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 128 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 129 13 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 130 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 131 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 132 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 133 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 134 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 135 3PX 0.00018 -0.00043 0.00024 -0.00001 -0.00054 136 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 137 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 138 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 139 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 140 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 141 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 142 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 143 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 144 14 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 145 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 146 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 147 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 148 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 149 3S -0.00111 0.00037 0.00019 0.00039 0.00111 150 3PX -0.00043 0.00016 0.00024 -0.00002 0.00054 151 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 152 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 153 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 154 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 155 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 156 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 157 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 158 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 159 15 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 160 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 161 2PX 0.00002 0.00002 0.00003 -0.00010 0.00008 162 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 163 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 164 3S 0.00108 -0.00038 -0.00079 0.00151 -0.00367 165 3PX -0.00008 -0.00010 -0.00019 0.00091 -0.00075 166 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 167 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 168 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 169 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 170 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 171 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 172 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00011 173 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 174 16 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 175 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 176 17 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 177 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 178 18 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 179 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 180 19 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 181 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 182 20 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 183 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 184 21 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 185 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 186 22 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 187 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 188 23 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 189 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 6 7 8 9 10 O O O O O Eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 1 1 C 1S 0.00001 0.00002 0.00000 0.00000 -0.00001 2 2S 0.00009 0.00015 -0.00003 0.00000 -0.00008 3 2PX -0.00005 -0.00009 0.00002 0.00000 0.00000 4 2PY 0.00010 -0.00006 0.00000 0.00002 0.00000 5 2PZ 0.00003 0.00005 -0.00010 0.00000 0.00003 6 3S -0.00045 -0.00075 0.00104 0.00001 0.00030 7 3PX 0.00033 0.00056 -0.00041 0.00000 0.00000 8 3PY -0.00021 0.00012 0.00000 -0.00026 0.00000 9 3PZ -0.00010 -0.00016 0.00032 0.00000 -0.00006 10 4XX 0.00003 0.00006 -0.00007 0.00000 -0.00002 11 4YY 0.00001 0.00001 0.00003 0.00000 0.00001 12 4ZZ 0.00003 0.00005 -0.00001 0.00000 -0.00004 13 4XY -0.00004 0.00002 0.00000 0.00003 0.00000 14 4XZ -0.00001 -0.00002 0.00001 0.00000 0.00000 15 4YZ 0.00004 -0.00002 0.00000 0.00002 0.00000 16 2 C 1S -0.00022 0.00001 0.00002 -0.00002 0.00002 17 2S -0.00139 0.00015 -0.00013 -0.00039 -0.00005 18 2PX 0.00022 -0.00002 0.00004 0.00004 0.00014 19 2PY -0.00005 0.00008 0.00016 -0.00001 0.00000 20 2PZ -0.00007 0.00001 -0.00015 -0.00021 -0.00001 21 3S 0.00920 -0.00261 0.00020 0.00368 -0.00011 22 3PX -0.00105 0.00002 0.00032 0.00112 -0.00075 23 3PY -0.00140 0.00151 -0.00047 -0.00201 -0.00016 24 3PZ 0.00306 -0.00105 0.00078 0.00243 -0.00034 25 4XX -0.00005 0.00000 -0.00012 -0.00012 -0.00014 26 4YY -0.00030 -0.00001 -0.00008 -0.00005 -0.00006 27 4ZZ -0.00028 -0.00001 -0.00008 -0.00012 -0.00013 28 4XY 0.00001 -0.00008 0.00002 0.00005 -0.00006 29 4XZ -0.00006 -0.00004 0.00005 0.00010 -0.00008 30 4YZ 0.00000 0.00007 0.00006 -0.00004 -0.00006 31 3 C 1S 0.00011 -0.00019 0.00002 0.00002 0.00002 32 2S 0.00080 -0.00115 -0.00014 0.00039 -0.00004 33 2PX -0.00012 0.00019 0.00004 -0.00004 0.00015 34 2PY -0.00010 0.00001 -0.00016 -0.00001 0.00001 35 2PZ 0.00004 -0.00006 -0.00016 0.00021 0.00000 36 3S -0.00668 0.00683 0.00028 -0.00367 -0.00017 37 3PX 0.00051 -0.00091 0.00035 -0.00111 -0.00085 38 3PY -0.00199 0.00051 0.00051 -0.00200 0.00015 39 3PZ -0.00239 0.00219 0.00083 -0.00241 -0.00043 40 4XX 0.00003 -0.00005 -0.00012 0.00011 -0.00015 41 4YY 0.00013 -0.00027 -0.00008 0.00005 -0.00006 42 4ZZ 0.00012 -0.00026 -0.00009 0.00012 -0.00013 43 4XY 0.00008 0.00003 -0.00002 0.00005 0.00005 44 4XZ -0.00001 -0.00007 0.00005 -0.00009 -0.00008 45 4YZ -0.00006 -0.00003 -0.00005 -0.00004 0.00006 46 4 H 1S -0.00001 -0.00002 -0.00002 0.00000 -0.00001 47 2S -0.00013 -0.00022 0.00013 0.00000 -0.00005 48 5 H 1S 0.00005 0.00008 -0.00004 0.00000 0.00001 49 2S 0.00016 0.00027 -0.00076 -0.00001 -0.00006 50 6 H 1S -0.00026 -0.00001 0.00008 0.00014 -0.00010 51 2S 0.00020 -0.00044 0.00056 0.00119 -0.00006 52 7 H 1S 0.00012 -0.00023 0.00008 -0.00014 -0.00012 53 2S -0.00048 -0.00004 0.00059 -0.00117 -0.00008 54 8 O 1S -0.00007 0.00008 0.00006 -0.00002 -0.00004 55 2S -0.00037 0.00038 0.00028 -0.00016 -0.00020 56 2PX 0.00005 -0.00007 -0.00001 -0.00002 0.00000 57 2PY -0.00002 0.00001 0.00002 0.00003 -0.00001 58 2PZ -0.00003 -0.00001 0.00002 0.00001 0.00003 59 3S 0.00227 -0.00222 -0.00151 0.00144 0.00108 60 3PX -0.00088 0.00108 0.00023 -0.00052 -0.00031 61 3PY 0.00046 -0.00017 -0.00044 0.00019 0.00016 62 3PZ -0.00005 0.00033 -0.00014 -0.00022 -0.00033 63 4XX -0.00009 0.00008 0.00016 0.00001 -0.00008 64 4YY -0.00022 0.00024 0.00011 -0.00007 -0.00012 65 4ZZ -0.00024 0.00030 0.00019 -0.00006 -0.00010 66 4XY -0.00005 0.00004 0.00004 -0.00004 -0.00004 67 4XZ 0.00001 -0.00002 0.00000 -0.00002 0.00006 68 4YZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 69 9 O 1S 0.00010 -0.00003 0.00006 0.00003 -0.00004 70 2S 0.00051 -0.00014 0.00028 0.00016 -0.00018 71 2PX -0.00008 0.00001 -0.00001 0.00002 0.00000 72 2PY -0.00002 0.00001 -0.00002 0.00003 0.00001 73 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00003 74 3S -0.00303 0.00094 -0.00148 -0.00147 0.00096 75 3PX 0.00137 -0.00026 0.00022 0.00053 -0.00027 76 3PY 0.00037 -0.00033 0.00044 0.00020 -0.00015 77 3PZ 0.00032 0.00011 -0.00015 0.00022 -0.00030 78 4XX 0.00011 -0.00004 0.00016 -0.00001 -0.00008 79 4YY 0.00032 -0.00007 0.00011 0.00007 -0.00011 80 4ZZ 0.00037 -0.00007 0.00018 0.00006 -0.00009 81 4XY -0.00006 0.00002 -0.00004 -0.00004 0.00004 82 4XZ -0.00002 -0.00001 0.00000 0.00002 0.00005 83 4YZ 0.00001 0.00001 0.00001 -0.00004 0.00004 84 10 C 1S -0.00471 0.01896 0.70921 -0.69492 0.00038 85 2S -0.00004 0.00061 0.03567 -0.03566 -0.00015 86 2PX -0.00007 0.00008 0.00001 -0.00002 0.00011 87 2PY -0.00006 0.00004 -0.00002 -0.00003 -0.00004 88 2PZ 0.00022 -0.00007 -0.00015 0.00019 0.00004 89 3S -0.00507 0.00624 -0.01089 0.01962 0.00033 90 3PX 0.00164 -0.00142 -0.00002 0.00000 -0.00038 91 3PY -0.00053 -0.00016 0.00118 0.00269 -0.00001 92 3PZ 0.00195 -0.00264 0.00088 -0.00191 -0.00019 93 4XX 0.00001 -0.00028 -0.00634 0.00595 -0.00007 94 4YY 0.00005 -0.00032 -0.00670 0.00590 -0.00005 95 4ZZ 0.00000 -0.00038 -0.00643 0.00605 0.00000 96 4XY 0.00002 -0.00005 0.00000 0.00000 0.00000 97 4XZ 0.00003 -0.00009 -0.00003 0.00004 0.00004 98 4YZ 0.00005 -0.00022 -0.00005 -0.00005 0.00002 99 11 C 1S 0.01876 0.00489 0.69467 0.70946 0.00036 100 2S 0.00055 0.00026 0.03492 0.03639 -0.00014 101 2PX 0.00011 -0.00002 0.00001 0.00002 0.00010 102 2PY -0.00007 0.00003 0.00003 -0.00003 0.00004 103 2PZ -0.00017 0.00016 -0.00014 -0.00020 0.00004 104 3S 0.00791 -0.00147 -0.01047 -0.01983 0.00035 105 3PX -0.00203 0.00076 -0.00002 0.00000 -0.00036 106 3PY -0.00011 0.00054 -0.00123 0.00266 0.00002 107 3PZ -0.00325 0.00045 0.00083 0.00193 -0.00019 108 4XX -0.00025 -0.00012 -0.00621 -0.00608 -0.00007 109 4YY -0.00031 -0.00011 -0.00657 -0.00604 -0.00005 110 4ZZ -0.00033 -0.00018 -0.00630 -0.00618 0.00000 111 4XY 0.00006 0.00000 0.00000 0.00000 -0.00001 112 4XZ -0.00009 -0.00002 -0.00003 -0.00004 0.00003 113 4YZ 0.00022 0.00006 0.00006 -0.00005 -0.00002 114 12 C 1S 0.96225 0.24464 -0.01379 -0.01392 -0.01190 115 2S 0.04933 0.01157 -0.00082 -0.00073 -0.00081 116 2PX 0.00032 -0.00006 -0.00001 0.00004 0.00018 117 2PY -0.00051 0.00017 0.00005 -0.00002 0.00009 118 2PZ 0.00004 -0.00003 -0.00012 0.00008 0.00010 119 3S -0.02539 0.00050 0.00281 0.00394 0.00235 120 3PX 0.00023 -0.00036 0.00060 0.00048 -0.00089 121 3PY 0.00630 -0.00244 -0.00037 -0.00097 -0.00055 122 3PZ -0.00037 0.00016 0.00166 0.00179 -0.00081 123 4XX -0.00840 -0.00246 -0.00001 0.00007 -0.00001 124 4YY -0.00820 -0.00235 0.00008 0.00004 0.00010 125 4ZZ -0.00840 -0.00238 -0.00013 -0.00010 0.00000 126 4XY 0.00008 0.00006 0.00003 0.00007 -0.00003 127 4XZ 0.00012 0.00012 -0.00004 -0.00002 -0.00007 128 4YZ 0.00005 0.00001 0.00006 0.00003 -0.00001 129 13 C 1S 0.01625 0.00438 -0.00067 -0.00057 0.67751 130 2S 0.00017 0.00012 -0.00022 -0.00022 0.03362 131 2PX -0.00006 -0.00011 -0.00005 -0.00008 0.00023 132 2PY -0.00016 0.00002 0.00007 -0.00004 0.00015 133 2PZ -0.00019 -0.00007 -0.00010 -0.00007 -0.00002 134 3S 0.01089 -0.00269 0.00052 0.00042 -0.00704 135 3PX 0.00406 -0.00103 0.00034 0.00051 -0.00084 136 3PY -0.00071 0.00092 0.00002 0.00006 -0.00078 137 3PZ 0.00426 -0.00126 0.00032 0.00031 -0.00036 138 4XX -0.00031 -0.00009 -0.00007 -0.00004 -0.00649 139 4YY -0.00037 -0.00003 -0.00002 -0.00003 -0.00655 140 4ZZ -0.00035 -0.00010 -0.00004 -0.00003 -0.00643 141 4XY -0.00015 -0.00006 0.00007 0.00002 0.00000 142 4XZ -0.00005 -0.00001 0.00005 0.00004 0.00010 143 4YZ -0.00012 -0.00003 0.00000 -0.00005 -0.00001 144 14 C 1S -0.00394 0.01645 -0.00069 0.00056 0.72527 145 2S 0.00003 0.00021 -0.00022 0.00022 0.03604 146 2PX -0.00007 -0.00011 -0.00005 0.00008 0.00025 147 2PY -0.00009 0.00013 -0.00007 -0.00004 -0.00013 148 2PZ 0.00003 -0.00020 -0.00011 0.00007 -0.00001 149 3S -0.00757 0.00828 0.00052 -0.00041 -0.00820 150 3PX -0.00285 0.00307 0.00035 -0.00050 -0.00100 151 3PY -0.00114 0.00018 -0.00003 0.00006 0.00056 152 3PZ -0.00314 0.00314 0.00033 -0.00030 -0.00048 153 4XX 0.00007 -0.00031 -0.00008 0.00004 -0.00693 154 4YY 0.00015 -0.00034 -0.00002 0.00003 -0.00697 155 4ZZ 0.00008 -0.00035 -0.00004 0.00003 -0.00686 156 4XY -0.00002 0.00016 -0.00007 0.00002 -0.00001 157 4XZ 0.00002 -0.00004 0.00005 -0.00004 0.00011 158 4YZ -0.00003 0.00012 0.00000 -0.00005 0.00001 159 15 C 1S -0.24506 0.96214 -0.01418 0.01373 -0.01279 160 2S -0.01342 0.04885 -0.00084 0.00072 -0.00086 161 2PX -0.00021 0.00025 -0.00001 -0.00004 0.00019 162 2PY -0.00039 0.00036 -0.00005 -0.00002 -0.00009 163 2PZ -0.00004 0.00002 -0.00011 -0.00009 0.00010 164 3S 0.01257 -0.02205 0.00290 -0.00388 0.00266 165 3PX -0.00042 0.00003 0.00062 -0.00047 -0.00096 166 3PY 0.00515 -0.00437 0.00039 -0.00096 0.00066 167 3PZ 0.00033 -0.00025 0.00169 -0.00176 -0.00085 168 4XX 0.00185 -0.00855 -0.00001 -0.00007 -0.00002 169 4YY 0.00186 -0.00833 0.00008 -0.00004 0.00009 170 4ZZ 0.00193 -0.00852 -0.00013 0.00010 0.00000 171 4XY -0.00001 -0.00010 -0.00003 0.00006 0.00003 172 4XZ 0.00005 0.00016 -0.00004 0.00002 -0.00008 173 4YZ 0.00001 -0.00005 -0.00006 0.00003 0.00002 174 16 H 1S 0.00006 -0.00015 -0.00010 -0.00031 0.00001 175 2S -0.00046 0.00039 0.00222 -0.00209 0.00031 176 17 H 1S -0.00040 0.00009 -0.00009 0.00020 -0.00005 177 2S -0.00004 0.00019 0.00176 0.00179 -0.00013 178 18 H 1S -0.00024 0.00001 -0.00011 -0.00006 -0.00004 179 2S 0.00108 0.00132 -0.00002 -0.00006 0.00008 180 19 H 1S 0.00002 -0.00009 0.00001 0.00001 -0.00030 181 2S 0.00113 -0.00032 0.00026 0.00024 0.00132 182 20 H 1S -0.00009 -0.00003 0.00001 -0.00001 -0.00032 183 2S -0.00082 0.00084 0.00026 -0.00024 0.00137 184 21 H 1S 0.00012 -0.00021 -0.00011 0.00006 -0.00004 185 2S 0.00065 0.00158 -0.00002 0.00006 0.00009 186 22 H 1S -0.00016 -0.00002 -0.00010 0.00031 0.00001 187 2S 0.00056 -0.00022 0.00218 0.00214 0.00029 188 23 H 1S 0.00027 -0.00031 -0.00009 -0.00020 -0.00005 189 2S 0.00019 0.00005 0.00179 -0.00176 -0.00014 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 1 1 C 1S 0.00000 -0.08320 -0.00006 0.01835 0.11738 2 2S 0.00000 0.16015 0.00013 -0.03864 -0.24499 3 2PX 0.00000 -0.06130 -0.00003 0.00171 -0.01011 4 2PY -0.00002 0.00001 0.12748 -0.00002 0.00003 5 2PZ 0.00000 -0.05991 0.00007 0.00671 -0.00418 6 3S 0.00001 0.02856 0.00004 -0.02225 -0.17824 7 3PX 0.00000 0.00867 0.00001 -0.00494 -0.00892 8 3PY 0.00011 -0.00001 0.00620 0.00000 0.00002 9 3PZ 0.00000 0.01226 0.00002 -0.00136 -0.00931 10 4XX 0.00000 -0.00116 -0.00001 0.00107 0.00504 11 4YY 0.00000 0.00726 0.00003 -0.00129 -0.00324 12 4ZZ 0.00000 -0.00225 -0.00003 0.00059 0.00459 13 4XY 0.00000 0.00000 -0.01755 0.00000 -0.00001 14 4XZ 0.00000 0.00959 -0.00001 -0.00019 0.00357 15 4YZ -0.00001 0.00002 -0.01777 0.00000 -0.00001 16 2 C 1S 0.00001 -0.05618 -0.04410 -0.02572 -0.12240 17 2S 0.00003 0.10420 0.08668 0.05209 0.24579 18 2PX 0.00008 0.05976 0.06055 -0.01488 0.02209 19 2PY -0.00003 -0.00919 0.04353 -0.01418 -0.06650 20 2PZ 0.00003 0.04377 0.04458 0.00149 -0.01001 21 3S -0.00085 0.03497 -0.00909 0.03219 0.17213 22 3PX -0.00162 -0.00364 -0.01821 -0.00320 -0.00225 23 3PY 0.00011 0.00019 0.01694 -0.00195 -0.01027 24 3PZ -0.00140 -0.00405 -0.02567 -0.00106 -0.00591 25 4XX -0.00012 0.00382 0.00644 -0.00140 -0.00970 26 4YY -0.00005 -0.00146 -0.00862 0.00137 0.00603 27 4ZZ -0.00006 -0.00073 0.00181 -0.00082 -0.00696 28 4XY 0.00002 0.00225 0.00612 0.00011 0.00064 29 4XZ -0.00007 0.01131 0.01155 -0.00055 0.00474 30 4YZ -0.00005 0.00084 0.00357 -0.00099 -0.00230 31 3 C 1S -0.00001 -0.05625 0.04406 -0.02570 -0.12240 32 2S -0.00003 0.10433 -0.08660 0.05205 0.24580 33 2PX -0.00007 0.05982 -0.06050 -0.01487 0.02201 34 2PY -0.00003 0.00904 0.04368 0.01420 0.06650 35 2PZ -0.00003 0.04388 -0.04451 0.00151 -0.00982 36 3S 0.00084 0.03493 0.00910 0.03215 0.17209 37 3PX 0.00156 -0.00368 0.01822 -0.00320 -0.00226 38 3PY 0.00011 -0.00023 0.01691 0.00196 0.01028 39 3PZ 0.00138 -0.00411 0.02571 -0.00107 -0.00590 40 4XX 0.00011 0.00382 -0.00643 -0.00140 -0.00970 41 4YY 0.00005 -0.00147 0.00861 0.00138 0.00604 42 4ZZ 0.00005 -0.00073 -0.00180 -0.00082 -0.00696 43 4XY 0.00002 -0.00228 0.00614 -0.00011 -0.00065 44 4XZ 0.00007 0.01132 -0.01154 -0.00055 0.00475 45 4YZ -0.00005 -0.00085 0.00360 0.00100 0.00233 46 4 H 1S 0.00000 0.02455 0.00002 -0.01042 -0.07732 47 2S 0.00000 0.00138 0.00000 0.00001 -0.01628 48 5 H 1S 0.00000 0.02534 0.00002 -0.00825 -0.07517 49 2S 0.00000 -0.00229 -0.00001 0.00196 -0.01513 50 6 H 1S -0.00024 0.01251 0.01448 0.01509 0.06814 51 2S -0.00031 -0.00344 -0.00846 0.00254 0.01259 52 7 H 1S 0.00023 0.01252 -0.01446 0.01509 0.06812 53 2S 0.00031 -0.00347 0.00849 0.00255 0.01258 54 8 O 1S 0.00006 -0.13132 0.15236 0.00882 0.01419 55 2S 0.00029 0.28429 -0.33466 -0.02048 -0.03361 56 2PX -0.00002 -0.02242 0.03038 -0.02008 -0.12269 57 2PY 0.00000 0.08694 -0.06080 -0.00852 -0.03549 58 2PZ -0.00003 -0.00830 0.01424 -0.01174 -0.10847 59 3S -0.00180 0.28851 -0.35785 -0.02271 -0.03741 60 3PX 0.00051 -0.00923 0.02340 -0.00988 -0.05544 61 3PY -0.00019 0.05300 -0.03670 -0.00478 -0.01550 62 3PZ 0.00039 -0.00211 0.01097 -0.00502 -0.04938 63 4XX 0.00011 -0.00171 0.00000 0.00129 0.00396 64 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00581 65 4ZZ 0.00016 -0.00460 0.00386 0.00017 0.00100 66 4XY 0.00004 -0.00045 0.00198 -0.00195 -0.01123 67 4XZ -0.00004 0.00716 -0.00771 0.00022 0.00387 68 4YZ 0.00003 0.00192 -0.00020 -0.00133 -0.01024 69 9 O 1S -0.00006 -0.13117 -0.15248 0.00884 0.01418 70 2S -0.00030 0.28395 0.33492 -0.02050 -0.03358 71 2PX 0.00002 -0.02239 -0.03038 -0.02009 -0.12266 72 2PY 0.00000 -0.08685 -0.06087 0.00856 0.03571 73 2PZ 0.00003 -0.00840 -0.01430 -0.01173 -0.10837 74 3S 0.00187 0.28815 0.35813 -0.02276 -0.03737 75 3PX -0.00053 -0.00922 -0.02342 -0.00987 -0.05543 76 3PY -0.00020 -0.05296 -0.03673 0.00480 0.01559 77 3PZ -0.00041 -0.00218 -0.01102 -0.00501 -0.04933 78 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 79 4YY -0.00019 0.00722 -0.00049 -0.00136 -0.00584 80 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00103 81 4XY 0.00004 0.00044 0.00197 0.00195 0.01122 82 4XZ 0.00005 0.00716 0.00772 0.00022 0.00389 83 4YZ 0.00003 -0.00190 -0.00020 0.00132 0.01022 84 10 C 1S -0.00025 -0.00166 0.00115 -0.08157 0.02468 85 2S 0.00013 0.00239 -0.00197 0.15285 -0.04716 86 2PX -0.00007 0.00108 -0.00111 -0.01409 0.00547 87 2PY -0.00003 -0.00017 0.00083 0.01822 -0.00659 88 2PZ -0.00008 -0.00087 0.00018 -0.03440 0.00016 89 3S 0.00018 -0.00019 0.00794 0.11365 -0.03492 90 3PX 0.00034 0.00161 -0.00280 -0.00241 0.00123 91 3PY -0.00006 0.00162 -0.00170 0.00282 -0.00326 92 3PZ 0.00004 -0.00105 -0.00241 -0.00209 0.00026 93 4XX 0.00005 0.00007 -0.00018 -0.00223 0.00040 94 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 95 4ZZ 0.00001 -0.00021 0.00035 0.00107 0.00072 96 4XY 0.00004 -0.00001 0.00000 0.00006 0.00006 97 4XZ -0.00002 -0.00030 0.00037 0.00194 -0.00065 98 4YZ 0.00001 0.00008 -0.00004 0.00015 0.00011 99 11 C 1S 0.00028 -0.00166 -0.00115 -0.08158 0.02463 100 2S -0.00014 0.00239 0.00198 0.15286 -0.04704 101 2PX 0.00008 0.00108 0.00111 -0.01408 0.00546 102 2PY -0.00003 0.00017 0.00083 -0.01816 0.00664 103 2PZ 0.00009 -0.00087 -0.00018 -0.03443 0.00013 104 3S -0.00016 -0.00019 -0.00795 0.11364 -0.03485 105 3PX -0.00036 0.00161 0.00279 -0.00242 0.00123 106 3PY -0.00006 -0.00161 -0.00171 -0.00281 0.00328 107 3PZ -0.00005 -0.00105 0.00241 -0.00208 0.00027 108 4XX -0.00005 0.00007 0.00018 -0.00224 0.00040 109 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 110 4ZZ -0.00001 -0.00021 -0.00035 0.00108 0.00073 111 4XY 0.00004 0.00001 0.00000 -0.00006 -0.00006 112 4XZ 0.00002 -0.00030 -0.00037 0.00194 -0.00065 113 4YZ 0.00001 -0.00008 -0.00004 -0.00015 -0.00012 114 12 C 1S -0.01243 -0.00188 -0.00247 -0.09140 0.01315 115 2S -0.00077 0.00225 0.00018 0.17062 -0.02613 116 2PX 0.00010 0.00155 0.00110 -0.02436 0.01436 117 2PY 0.00010 -0.00063 0.00058 -0.04652 0.00800 118 2PZ 0.00002 -0.00023 -0.00071 0.00316 -0.01051 119 3S 0.00454 0.00686 0.02166 0.13191 -0.01316 120 3PX -0.00096 0.00007 0.00423 -0.00050 0.00160 121 3PY -0.00163 -0.00220 -0.01161 -0.01394 -0.00134 122 3PZ -0.00063 -0.00035 0.00364 0.00077 -0.00607 123 4XX -0.00010 0.00010 -0.00015 -0.00550 0.00153 124 4YY -0.00005 -0.00028 -0.00082 0.00086 -0.00028 125 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 126 4XY -0.00005 -0.00001 -0.00005 0.00343 -0.00111 127 4XZ -0.00016 0.00007 0.00012 0.00599 -0.00192 128 4YZ -0.00006 0.00001 -0.00009 -0.00074 0.00092 129 13 C 1S 0.72555 -0.00034 0.00002 -0.09538 0.01851 130 2S 0.03674 0.00232 0.00271 0.18220 -0.03470 131 2PX 0.00027 0.00108 0.00075 0.03994 -0.00115 132 2PY -0.00028 -0.00042 0.00050 -0.03003 0.00681 133 2PZ 0.00005 0.00015 0.00009 0.03305 -0.00781 134 3S -0.01723 -0.00444 -0.02195 0.11184 -0.03009 135 3PX -0.00242 -0.00292 -0.00854 0.00062 -0.00203 136 3PY 0.00335 0.00016 0.01027 -0.00183 0.00015 137 3PZ -0.00173 -0.00115 -0.00563 -0.00175 -0.00223 138 4XX -0.00669 0.00025 0.00018 -0.00440 0.00179 139 4YY -0.00633 0.00030 0.00009 0.00298 -0.00056 140 4ZZ -0.00659 0.00041 0.00045 -0.00337 0.00067 141 4XY 0.00012 -0.00008 0.00026 0.00028 -0.00023 142 4XZ 0.00014 -0.00007 -0.00015 0.00711 -0.00166 143 4YZ 0.00004 -0.00005 0.00006 -0.00046 0.00015 144 14 C 1S -0.67781 -0.00034 -0.00003 -0.09539 0.01858 145 2S -0.03437 0.00232 -0.00271 0.18222 -0.03483 146 2PX -0.00026 0.00108 -0.00074 0.03994 -0.00120 147 2PY -0.00029 0.00042 0.00050 0.02993 -0.00672 148 2PZ -0.00005 0.00015 -0.00009 0.03311 -0.00786 149 3S 0.01671 -0.00444 0.02195 0.11191 -0.03011 150 3PX 0.00236 -0.00291 0.00854 0.00064 -0.00200 151 3PY 0.00339 -0.00017 0.01025 0.00184 -0.00012 152 3PZ 0.00170 -0.00115 0.00565 -0.00173 -0.00221 153 4XX 0.00623 0.00025 -0.00018 -0.00441 0.00179 154 4YY 0.00587 0.00030 -0.00009 0.00298 -0.00056 155 4ZZ 0.00614 0.00041 -0.00045 -0.00337 0.00066 156 4XY 0.00012 0.00008 0.00026 -0.00028 0.00023 157 4XZ -0.00014 -0.00007 0.00015 0.00711 -0.00167 158 4YZ 0.00004 0.00005 0.00006 0.00046 -0.00014 159 15 C 1S 0.01165 -0.00187 0.00246 -0.09139 0.01330 160 2S 0.00071 0.00224 -0.00017 0.17063 -0.02641 161 2PX -0.00008 0.00154 -0.00108 -0.02428 0.01433 162 2PY 0.00010 0.00063 0.00058 0.04656 -0.00802 163 2PZ -0.00002 -0.00023 0.00070 0.00319 -0.01050 164 3S -0.00437 0.00685 -0.02162 0.13182 -0.01343 165 3PX 0.00090 0.00008 -0.00423 -0.00048 0.00160 166 3PY -0.00160 0.00219 -0.01159 0.01391 0.00133 167 3PZ 0.00058 -0.00033 -0.00365 0.00079 -0.00606 168 4XX 0.00009 0.00010 0.00016 -0.00551 0.00154 169 4YY 0.00006 -0.00028 0.00082 0.00087 -0.00027 170 4ZZ 0.00002 -0.00022 0.00068 -0.00067 -0.00068 171 4XY -0.00005 0.00001 -0.00005 -0.00343 0.00112 172 4XZ 0.00015 0.00007 -0.00012 0.00599 -0.00192 173 4YZ -0.00006 -0.00001 -0.00009 0.00073 -0.00091 174 16 H 1S -0.00002 0.00209 -0.00253 0.03705 -0.01330 175 2S -0.00031 0.00186 -0.00187 0.00200 -0.00618 176 17 H 1S -0.00005 0.00050 0.00061 0.03922 -0.01536 177 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 178 18 H 1S 0.00001 0.00044 0.00093 0.03737 -0.00450 179 2S 0.00013 0.00104 0.00364 0.00636 0.00025 180 19 H 1S -0.00026 0.00012 -0.00004 0.03707 -0.00828 181 2S 0.00079 -0.00043 -0.00320 0.00180 -0.00145 182 20 H 1S 0.00024 0.00012 0.00004 0.03708 -0.00832 183 2S -0.00070 -0.00043 0.00320 0.00181 -0.00145 184 21 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00459 185 2S -0.00012 0.00104 -0.00364 0.00635 0.00023 186 22 H 1S 0.00002 0.00209 0.00254 0.03706 -0.01327 187 2S 0.00033 0.00186 0.00188 0.00201 -0.00617 188 23 H 1S 0.00005 0.00050 -0.00061 0.03921 -0.01539 189 2S 0.00006 0.00121 -0.00136 0.00321 -0.00367 16 17 18 19 20 O O O O O Eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 1 1 C 1S 0.00912 -0.00008 -0.12225 -0.00013 -0.00001 2 2S -0.01980 0.00018 0.25807 0.00028 0.00002 3 2PX -0.00441 0.00002 0.06484 0.00012 0.00002 4 2PY -0.00001 -0.01881 -0.00030 0.21591 0.06310 5 2PZ 0.00606 0.00000 0.06775 0.00028 0.00006 6 3S -0.01503 0.00014 0.24382 0.00027 0.00002 7 3PX -0.00668 0.00001 0.02134 0.00004 0.00001 8 3PY 0.00000 -0.00189 -0.00010 0.05678 0.01520 9 3PZ -0.00182 0.00001 0.02826 0.00008 0.00002 10 4XX 0.00069 0.00000 0.00236 0.00000 0.00000 11 4YY -0.00042 0.00000 -0.01362 0.00001 0.00001 12 4ZZ 0.00029 0.00000 0.00147 -0.00002 -0.00001 13 4XY 0.00000 0.00129 0.00002 -0.01288 -0.00324 14 4XZ -0.00007 0.00000 -0.00553 -0.00002 0.00000 15 4YZ 0.00000 0.00186 0.00000 -0.01405 -0.00447 16 2 C 1S -0.00474 -0.01201 -0.07249 0.09534 0.02250 17 2S 0.00927 0.02312 0.14746 -0.19662 -0.04500 18 2PX 0.00303 -0.01232 -0.08523 -0.03113 -0.01200 19 2PY -0.00304 0.01519 -0.15575 -0.13088 -0.03057 20 2PZ 0.00727 0.00046 -0.08078 0.01969 -0.00238 21 3S 0.00867 0.02688 0.12877 -0.18861 -0.05484 22 3PX 0.00049 -0.00447 -0.02245 0.00186 -0.00809 23 3PY 0.00013 -0.00037 -0.02893 -0.02722 -0.00267 24 3PZ 0.00264 0.00237 -0.01971 0.01215 -0.00728 25 4XX -0.00120 -0.00036 -0.01420 0.00287 0.00136 26 4YY 0.00015 -0.00103 0.00715 0.00733 0.00180 27 4ZZ 0.00048 -0.00010 -0.00464 -0.00004 -0.00050 28 4XY 0.00019 -0.00103 -0.00808 -0.00479 -0.00178 29 4XZ -0.00033 -0.00044 -0.00622 -0.00762 -0.00190 30 4YZ -0.00006 -0.00039 -0.00770 0.00424 0.00014 31 3 C 1S -0.00474 0.01212 -0.07233 -0.09548 -0.02249 32 2S 0.00926 -0.02335 0.14713 0.19693 0.04499 33 2PX 0.00303 0.01221 -0.08538 0.03086 0.01194 34 2PY 0.00303 0.01513 0.15613 -0.13070 -0.03064 35 2PZ 0.00727 -0.00042 -0.08046 -0.02005 0.00230 36 3S 0.00865 -0.02702 0.12842 0.18884 0.05484 37 3PX 0.00050 0.00445 -0.02248 -0.00194 0.00807 38 3PY -0.00014 -0.00039 0.02900 -0.02715 -0.00270 39 3PZ 0.00263 -0.00236 -0.01967 -0.01223 0.00726 40 4XX -0.00120 0.00037 -0.01418 -0.00291 -0.00136 41 4YY 0.00015 0.00102 0.00714 -0.00732 -0.00179 42 4ZZ 0.00048 0.00011 -0.00462 0.00003 0.00049 43 4XY -0.00019 -0.00103 0.00810 -0.00478 -0.00178 44 4XZ -0.00033 0.00043 -0.00621 0.00762 0.00190 45 4YZ 0.00006 -0.00039 0.00774 0.00423 0.00014 46 4 H 1S -0.00771 0.00006 0.11585 0.00014 0.00001 47 2S 0.00021 0.00002 0.03819 0.00005 0.00001 48 5 H 1S -0.00191 0.00006 0.11587 0.00013 0.00001 49 2S 0.00653 0.00001 0.03556 0.00005 0.00000 50 6 H 1S -0.00058 0.01416 0.05369 -0.11559 -0.02282 51 2S -0.00151 0.00613 0.01640 -0.04769 -0.01075 52 7 H 1S -0.00059 -0.01424 0.05351 0.11575 0.02285 53 2S -0.00152 -0.00616 0.01632 0.04777 0.01077 54 8 O 1S 0.00234 -0.00715 0.07103 0.02555 0.00811 55 2S -0.00546 0.01657 -0.16566 -0.05898 -0.01850 56 2PX -0.01377 0.01557 0.07336 -0.18527 -0.05828 57 2PY -0.00428 0.00678 0.08875 -0.05630 -0.01756 58 2PZ -0.00318 0.00685 0.06676 -0.16882 -0.04084 59 3S -0.00822 0.02074 -0.22079 -0.08070 -0.03084 60 3PX -0.00676 0.00718 0.02857 -0.08559 -0.02717 61 3PY -0.00336 0.00378 0.04836 -0.02414 -0.00914 62 3PZ -0.00012 0.00256 0.02643 -0.07958 -0.01597 63 4XX 0.00056 -0.00102 -0.00023 0.00599 0.00168 64 4YY -0.00086 0.00046 0.01009 -0.00334 -0.00115 65 4ZZ 0.00012 -0.00029 0.00085 0.00283 0.00068 66 4XY -0.00114 0.00053 0.00147 -0.00717 -0.00216 67 4XZ -0.00033 -0.00003 0.00109 0.00506 0.00057 68 4YZ -0.00038 0.00036 0.00259 -0.00696 -0.00168 69 9 O 1S 0.00234 0.00716 0.07110 -0.02540 -0.00811 70 2S -0.00547 -0.01658 -0.16581 0.05863 0.01850 71 2PX -0.01378 -0.01541 0.07301 0.18536 0.05830 72 2PY 0.00429 0.00675 -0.08876 -0.05679 -0.01763 73 2PZ -0.00317 -0.00667 0.06625 0.16875 0.04080 74 3S -0.00823 -0.02077 -0.22104 0.08019 0.03083 75 3PX -0.00676 -0.00710 0.02843 0.08562 0.02718 76 3PY 0.00336 0.00376 -0.04834 -0.02437 -0.00915 77 3PZ -0.00012 -0.00248 0.02619 0.07954 0.01595 78 4XX 0.00056 0.00102 -0.00022 -0.00599 -0.00168 79 4YY -0.00086 -0.00045 0.01010 0.00338 0.00116 80 4ZZ 0.00012 0.00029 0.00085 -0.00284 -0.00068 81 4XY 0.00114 0.00052 -0.00146 -0.00716 -0.00216 82 4XZ -0.00032 0.00003 0.00109 -0.00507 -0.00057 83 4YZ 0.00038 0.00034 -0.00255 -0.00695 -0.00167 84 10 C 1S -0.11129 0.06714 0.00644 0.03429 -0.09320 85 2S 0.21416 -0.13016 -0.01224 -0.06888 0.18934 86 2PX 0.00845 0.01554 0.00761 0.00347 0.01267 87 2PY 0.03641 0.06524 -0.00108 0.03480 -0.09508 88 2PZ 0.01726 0.04151 -0.00619 -0.00543 0.01997 89 3S 0.18755 -0.10785 -0.01217 -0.06565 0.17958 90 3PX 0.00519 0.00525 0.00450 -0.00039 0.00931 91 3PY 0.00547 0.01783 0.00000 0.00862 -0.03890 92 3PZ 0.00639 0.00271 -0.00014 -0.00277 0.01634 93 4XX -0.00074 -0.00076 0.00011 -0.00151 0.00477 94 4YY 0.00375 0.00741 -0.00015 0.00368 -0.01016 95 4ZZ -0.00473 -0.00513 0.00047 -0.00010 -0.00049 96 4XY -0.00066 -0.00118 0.00021 -0.00017 -0.00150 97 4XZ -0.00196 -0.00236 -0.00017 0.00002 -0.00247 98 4YZ -0.00142 -0.00344 -0.00009 0.00087 -0.00255 99 11 C 1S -0.11132 -0.06707 0.00653 -0.03434 0.09317 100 2S 0.21423 0.13002 -0.01241 0.06898 -0.18929 101 2PX 0.00842 -0.01548 0.00763 -0.00343 -0.01269 102 2PY -0.03641 0.06534 0.00100 0.03471 -0.09507 103 2PZ 0.01718 -0.04144 -0.00618 0.00557 -0.02008 104 3S 0.18759 0.10771 -0.01236 0.06574 -0.17954 105 3PX 0.00518 -0.00524 0.00450 0.00041 -0.00931 106 3PY -0.00547 0.01784 -0.00002 0.00859 -0.03888 107 3PZ 0.00638 -0.00268 -0.00014 0.00281 -0.01638 108 4XX -0.00074 0.00076 0.00011 0.00151 -0.00477 109 4YY 0.00374 -0.00740 -0.00014 -0.00368 0.01016 110 4ZZ -0.00473 0.00512 0.00047 0.00010 0.00048 111 4XY 0.00067 -0.00119 -0.00021 -0.00017 -0.00149 112 4XZ -0.00195 0.00236 -0.00017 -0.00002 0.00246 113 4YZ 0.00144 -0.00347 0.00009 0.00087 -0.00254 114 12 C 1S 0.00739 -0.12445 -0.00047 -0.00476 -0.02261 115 2S -0.01404 0.24081 0.00014 0.01110 0.04683 116 2PX 0.05826 -0.02716 0.01394 -0.00127 -0.09490 117 2PY 0.01139 -0.00552 -0.00033 -0.00315 -0.00516 118 2PZ 0.09022 0.00671 -0.00715 0.04278 -0.13780 119 3S -0.01418 0.21046 0.00800 0.00031 0.04351 120 3PX 0.00996 -0.00286 -0.00010 -0.00203 -0.02376 121 3PY 0.00623 -0.00250 -0.00513 0.00309 0.00100 122 3PZ 0.01543 -0.00011 -0.00381 0.01692 -0.03504 123 4XX -0.00219 -0.00700 -0.00029 -0.00204 0.00230 124 4YY -0.00060 -0.00073 0.00012 0.00009 0.00080 125 4ZZ 0.00530 -0.00139 -0.00010 0.00214 -0.00681 126 4XY -0.00503 0.00333 -0.00124 -0.00048 0.00396 127 4XZ -0.00164 0.00666 -0.00100 0.00147 0.00269 128 4YZ -0.00739 -0.00133 0.00059 -0.00148 0.00524 129 13 C 1S 0.10567 -0.06446 0.01275 0.00724 -0.08070 130 2S -0.20530 0.12817 -0.02555 -0.01524 0.16385 131 2PX -0.00702 0.04463 0.01060 -0.00460 0.02127 132 2PY 0.05189 0.07798 0.00820 -0.00967 0.10404 133 2PZ 0.01107 0.03747 -0.00022 0.00670 -0.00047 134 3S -0.15233 0.07294 -0.02508 -0.00473 0.12780 135 3PX 0.00247 -0.00657 0.00267 0.00315 -0.00805 136 3PY 0.00494 0.02229 0.00068 -0.00247 0.03748 137 3PZ 0.00881 -0.01007 -0.00275 0.00495 -0.01707 138 4XX 0.00670 0.00004 0.00186 -0.00029 -0.00146 139 4YY -0.00490 -0.00642 -0.00089 0.00069 -0.00747 140 4ZZ 0.00601 0.00096 0.00004 0.00053 -0.00057 141 4XY 0.00085 0.00407 -0.00012 -0.00034 0.00108 142 4XZ -0.00471 0.00714 -0.00107 -0.00002 0.00613 143 4YZ 0.00176 0.00268 0.00031 0.00080 -0.00193 144 14 C 1S 0.10574 0.06438 0.01274 -0.00729 0.08062 145 2S -0.20545 -0.12801 -0.02553 0.01533 -0.16370 146 2PX -0.00709 -0.04453 0.01059 0.00454 -0.02122 147 2PY -0.05181 0.07816 -0.00822 -0.00955 0.10426 148 2PZ 0.01095 -0.03739 -0.00021 -0.00676 0.00049 149 3S -0.15238 -0.07282 -0.02500 0.00483 -0.12766 150 3PX 0.00250 0.00658 0.00271 -0.00316 0.00807 151 3PY -0.00492 0.02228 -0.00068 -0.00243 0.03749 152 3PZ 0.00883 0.01009 -0.00273 -0.00498 0.01709 153 4XX 0.00670 -0.00004 0.00186 0.00029 0.00146 154 4YY -0.00489 0.00641 -0.00089 -0.00069 0.00748 155 4ZZ 0.00601 -0.00096 0.00004 -0.00053 0.00056 156 4XY -0.00085 0.00409 0.00012 -0.00033 0.00110 157 4XZ -0.00472 -0.00712 -0.00106 0.00002 -0.00613 158 4YZ -0.00177 0.00270 -0.00031 0.00080 -0.00191 159 15 C 1S 0.00749 0.12444 -0.00051 0.00488 0.02268 160 2S -0.01423 -0.24080 0.00022 -0.01133 -0.04698 161 2PX 0.05830 0.02705 0.01391 0.00120 0.09493 162 2PY -0.01159 -0.00555 0.00030 -0.00298 -0.00540 163 2PZ 0.09023 -0.00673 -0.00706 -0.04276 0.13783 164 3S -0.01436 -0.21040 0.00801 -0.00053 -0.04363 165 3PX 0.00997 0.00284 -0.00009 0.00201 0.02376 166 3PY -0.00628 -0.00250 0.00510 0.00316 0.00095 167 3PZ 0.01542 0.00011 -0.00377 -0.01691 0.03505 168 4XX -0.00217 0.00701 -0.00029 0.00204 -0.00228 169 4YY -0.00063 0.00073 0.00012 -0.00009 -0.00082 170 4ZZ 0.00532 0.00138 -0.00010 -0.00213 0.00682 171 4XY 0.00504 0.00334 0.00124 -0.00048 0.00397 172 4XZ -0.00163 -0.00666 -0.00099 -0.00147 -0.00267 173 4YZ 0.00739 -0.00133 -0.00059 -0.00148 0.00523 174 16 H 1S 0.07056 -0.04277 -0.00103 -0.03075 0.09335 175 2S 0.01290 -0.00873 -0.00180 -0.01473 0.03179 176 17 H 1S 0.06843 0.04372 -0.00810 0.03307 -0.08666 177 2S 0.01613 0.00723 -0.00286 0.01302 -0.03159 178 18 H 1S -0.00146 0.07839 0.00119 0.00000 0.01611 179 2S -0.00161 0.01907 0.00015 -0.00333 0.00471 180 19 H 1S -0.06120 0.03839 -0.01006 -0.00873 0.08127 181 2S -0.01269 0.00262 -0.00390 -0.00343 0.02735 182 20 H 1S -0.06125 -0.03834 -0.01005 0.00877 -0.08121 183 2S -0.01269 -0.00261 -0.00389 0.00345 -0.02733 184 21 H 1S -0.00152 -0.07838 0.00122 -0.00014 -0.01619 185 2S -0.00163 -0.01907 0.00016 0.00328 -0.00474 186 22 H 1S 0.07059 0.04273 -0.00110 0.03080 -0.09334 187 2S 0.01291 0.00874 -0.00182 0.01474 -0.03178 188 23 H 1S 0.06841 -0.04376 -0.00803 -0.03302 0.08669 189 2S 0.01612 -0.00724 -0.00283 -0.01300 0.03161 21 22 23 24 25 O O O O O Eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 1 1 C 1S -0.00096 -0.01077 -0.00553 0.00027 0.00001 2 2S 0.00285 0.02344 0.00836 -0.00202 -0.00002 3 2PX 0.01561 0.22011 -0.14683 -0.00042 -0.00020 4 2PY 0.00016 -0.00016 -0.00026 -0.00015 -0.07079 5 2PZ 0.00730 0.07969 0.30144 0.09947 0.00017 6 3S 0.00473 0.04138 0.02723 0.00853 -0.00001 7 3PX 0.00844 0.08450 -0.07297 -0.00354 -0.00007 8 3PY 0.00004 -0.00006 -0.00011 -0.00007 -0.02804 9 3PZ 0.00408 0.01923 0.11946 0.04301 0.00008 10 4XX -0.00055 -0.00015 -0.00212 -0.00084 -0.00001 11 4YY 0.00114 -0.00245 -0.00482 -0.00048 0.00000 12 4ZZ -0.00100 -0.00009 0.00615 0.00098 0.00001 13 4XY -0.00001 0.00001 0.00001 0.00001 0.00227 14 4XZ -0.00164 -0.01454 -0.00685 -0.00449 0.00000 15 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00290 16 2 C 1S 0.00942 -0.01090 -0.00409 -0.00036 0.00588 17 2S -0.02093 0.02187 0.00865 0.00110 -0.01076 18 2PX -0.02361 -0.04629 -0.05098 -0.03419 0.05261 19 2PY 0.04746 0.19548 0.06011 0.03870 -0.01153 20 2PZ 0.00378 -0.15357 0.06756 0.01091 0.03781 21 3S -0.00974 0.04439 0.01536 0.00644 -0.01816 22 3PX -0.00748 -0.00761 -0.02765 -0.01430 0.01824 23 3PY 0.01393 0.06109 0.01977 0.01139 -0.00886 24 3PZ 0.00439 -0.05084 0.03239 0.00448 0.00575 25 4XX 0.00153 -0.00174 -0.00691 -0.00150 0.00273 26 4YY -0.00086 0.00131 -0.00001 -0.00014 -0.00111 27 4ZZ 0.00115 0.00282 0.00727 0.00239 -0.00124 28 4XY 0.00091 0.00671 0.00442 0.00441 0.00558 29 4XZ -0.00111 -0.00279 0.00206 -0.00093 0.00327 30 4YZ 0.00074 0.00165 0.00110 0.00030 0.00424 31 3 C 1S 0.00932 -0.01086 -0.00407 -0.00035 -0.00590 32 2S -0.02071 0.02179 0.00863 0.00106 0.01081 33 2PX -0.02349 -0.04644 -0.05106 -0.03430 -0.05263 34 2PY -0.04762 -0.19520 -0.06028 -0.03875 -0.01146 35 2PZ 0.00364 -0.15398 0.06737 0.01074 -0.03798 36 3S -0.00955 0.04430 0.01525 0.00641 0.01817 37 3PX -0.00745 -0.00764 -0.02766 -0.01435 -0.01824 38 3PY -0.01396 -0.06103 -0.01986 -0.01143 -0.00885 39 3PZ 0.00435 -0.05095 0.03228 0.00443 -0.00582 40 4XX 0.00152 -0.00174 -0.00692 -0.00151 -0.00274 41 4YY -0.00087 0.00135 -0.00001 -0.00013 0.00110 42 4ZZ 0.00115 0.00279 0.00728 0.00239 0.00126 43 4XY -0.00092 -0.00668 -0.00442 -0.00440 0.00559 44 4XZ -0.00109 -0.00280 0.00204 -0.00094 -0.00324 45 4YZ -0.00074 -0.00165 -0.00111 -0.00030 0.00424 46 4 H 1S 0.00689 0.10831 -0.09038 -0.00871 -0.00013 47 2S 0.00243 0.06407 -0.05005 -0.00281 -0.00009 48 5 H 1S 0.00036 0.03000 0.17195 0.04819 0.00013 49 2S -0.00427 0.02517 0.10560 0.02521 0.00008 50 6 H 1S 0.00738 0.12875 0.00459 0.00971 -0.03697 51 2S 0.00576 0.07793 0.00769 0.00246 -0.02720 52 7 H 1S 0.00754 0.12877 0.00471 0.00979 0.03709 53 2S 0.00584 0.07793 0.00775 0.00250 0.02730 54 8 O 1S -0.00786 -0.02953 -0.00278 -0.01110 0.00412 55 2S 0.01891 0.06742 0.00643 0.02494 -0.00876 56 2PX 0.00449 0.05357 -0.16045 -0.03331 0.06324 57 2PY -0.02742 -0.19860 -0.08025 -0.06942 0.01134 58 2PZ 0.00836 -0.05747 0.12572 0.03152 0.05862 59 3S 0.02407 0.09922 0.00701 0.04170 -0.02129 60 3PX 0.00453 0.03586 -0.08928 -0.01743 0.03349 61 3PY -0.01589 -0.11638 -0.04817 -0.04079 0.00380 62 3PZ 0.00526 -0.02728 0.07610 0.01900 0.02981 63 4XX 0.00144 0.00629 0.00441 0.00253 0.00039 64 4YY -0.00199 -0.01677 -0.00728 -0.00597 0.00108 65 4ZZ 0.00066 0.00842 0.00326 0.00174 0.00075 66 4XY 0.00204 0.01179 -0.00815 -0.00046 0.00280 67 4XZ 0.00007 0.00512 -0.00055 0.00080 0.00002 68 4YZ 0.00148 0.00141 0.01118 0.00381 0.00236 69 9 O 1S -0.00788 -0.02952 -0.00278 -0.01110 -0.00416 70 2S 0.01896 0.06740 0.00643 0.02495 0.00883 71 2PX 0.00476 0.05342 -0.16042 -0.03341 -0.06337 72 2PY 0.02731 0.19861 0.08002 0.06934 0.01159 73 2PZ 0.00868 -0.05723 0.12579 0.03150 -0.05839 74 3S 0.02414 0.09920 0.00698 0.04171 0.02146 75 3PX 0.00466 0.03578 -0.08923 -0.01748 -0.03358 76 3PY 0.01584 0.11637 0.04804 0.04074 0.00393 77 3PZ 0.00541 -0.02713 0.07614 0.01900 -0.02968 78 4XX 0.00143 0.00629 0.00441 0.00253 -0.00040 79 4YY -0.00198 -0.01675 -0.00724 -0.00595 -0.00110 80 4ZZ 0.00065 0.00841 0.00323 0.00173 -0.00073 81 4XY -0.00205 -0.01180 0.00815 0.00047 0.00281 82 4XZ 0.00006 0.00510 -0.00054 0.00080 -0.00001 83 4YZ -0.00150 -0.00146 -0.01120 -0.00382 0.00235 84 10 C 1S 0.04250 -0.00808 0.00679 0.00556 0.04545 85 2S -0.08557 0.01802 -0.01489 -0.01012 -0.09135 86 2PX -0.02398 0.00212 0.09662 -0.03187 -0.00788 87 2PY -0.07736 0.00182 -0.02341 0.08427 0.03417 88 2PZ -0.10182 0.03755 0.00530 -0.10161 -0.10447 89 3S -0.08405 0.01119 -0.01988 -0.02785 -0.12232 90 3PX -0.00903 -0.00468 0.04044 -0.01505 -0.00733 91 3PY -0.02416 0.00041 -0.00272 0.03839 0.00866 92 3PZ -0.03483 0.01451 -0.00659 -0.04009 -0.04433 93 4XX -0.00234 0.00082 0.00329 -0.00497 -0.00641 94 4YY -0.00229 0.00097 -0.00078 -0.00095 0.00753 95 4ZZ 0.00761 -0.00105 -0.00189 0.00213 0.00295 96 4XY 0.00165 -0.00026 -0.00069 -0.00075 0.00127 97 4XZ 0.00379 -0.00097 0.00063 0.00323 0.00274 98 4YZ 0.00493 -0.00010 0.00095 -0.00328 0.00988 99 11 C 1S 0.04255 -0.00808 0.00684 0.00558 -0.04543 100 2S -0.08567 0.01802 -0.01498 -0.01015 0.09132 101 2PX -0.02390 0.00211 0.09664 -0.03191 0.00758 102 2PY 0.07748 -0.00187 0.02332 -0.08411 0.03411 103 2PZ -0.10173 0.03756 0.00527 -0.10175 0.10456 104 3S -0.08420 0.01122 -0.01996 -0.02787 0.12226 105 3PX -0.00900 -0.00468 0.04047 -0.01509 0.00719 106 3PY 0.02422 -0.00043 0.00271 -0.03832 0.00861 107 3PZ -0.03479 0.01450 -0.00663 -0.04016 0.04434 108 4XX -0.00235 0.00083 0.00328 -0.00497 0.00642 109 4YY -0.00227 0.00097 -0.00077 -0.00096 -0.00756 110 4ZZ 0.00760 -0.00105 -0.00188 0.00214 -0.00293 111 4XY -0.00165 0.00026 0.00068 0.00075 0.00125 112 4XZ 0.00377 -0.00097 0.00063 0.00322 -0.00273 113 4YZ -0.00495 0.00011 -0.00096 0.00327 0.00987 114 12 C 1S -0.10222 0.01243 0.00590 0.00757 0.06160 115 2S 0.20676 -0.02605 -0.01121 -0.01797 -0.12766 116 2PX 0.00353 0.00933 0.04277 -0.01437 -0.07395 117 2PY 0.07523 0.01898 0.04310 -0.19956 -0.11915 118 2PZ -0.00519 -0.00863 -0.02140 0.01105 -0.01973 119 3S 0.19347 -0.02645 -0.01499 -0.01835 -0.14639 120 3PX 0.00838 0.00959 0.01715 0.00482 -0.03071 121 3PY 0.03141 0.00915 0.02113 -0.08104 -0.04699 122 3PZ -0.00417 -0.00262 -0.00585 0.01012 -0.00079 123 4XX -0.00818 0.00096 0.00299 0.00021 0.00863 124 4YY 0.00404 -0.00063 0.00065 -0.00239 -0.01114 125 4ZZ -0.00855 0.00206 0.00006 -0.00181 0.00992 126 4XY 0.00041 0.00000 -0.00187 0.00217 0.00004 127 4XZ -0.00002 -0.00128 0.00078 -0.00152 0.00499 128 4YZ -0.00149 -0.00002 0.00103 0.00080 0.00206 129 13 C 1S 0.05698 -0.00368 -0.00453 0.00526 -0.06954 130 2S -0.11515 0.00599 0.00972 -0.00990 0.14349 131 2PX 0.08945 -0.01931 -0.02765 0.11639 -0.06285 132 2PY 0.13453 -0.00266 0.00743 -0.12269 0.08221 133 2PZ 0.08858 -0.03279 -0.05972 0.14395 -0.07080 134 3S -0.10506 0.01671 0.01733 -0.01931 0.15382 135 3PX 0.02721 -0.00289 -0.00616 0.03700 -0.02732 136 3PY 0.02906 0.00141 0.00398 -0.03507 0.03362 137 3PZ 0.02888 -0.00947 -0.01933 0.04666 -0.03173 138 4XX 0.00703 -0.00040 0.00076 0.00090 -0.00321 139 4YY -0.00386 0.00038 0.00101 -0.00204 -0.00902 140 4ZZ 0.00295 -0.00007 -0.00049 -0.00342 0.00279 141 4XY 0.00455 -0.00014 -0.00020 -0.00210 -0.00786 142 4XZ 0.00047 -0.00055 -0.00003 -0.00132 0.00554 143 4YZ 0.00465 -0.00026 -0.00026 -0.00046 -0.00927 144 14 C 1S 0.05702 -0.00372 -0.00461 0.00523 0.06954 145 2S -0.11523 0.00608 0.00988 -0.00984 -0.14349 146 2PX 0.08931 -0.01931 -0.02769 0.11650 0.06290 147 2PY -0.13470 0.00268 -0.00742 0.12236 0.08201 148 2PZ 0.08841 -0.03279 -0.05979 0.14417 0.07094 149 3S -0.10504 0.01672 0.01741 -0.01922 -0.15377 150 3PX 0.02722 -0.00293 -0.00622 0.03704 0.02735 151 3PY -0.02908 -0.00142 -0.00401 0.03498 0.03354 152 3PZ 0.02889 -0.00952 -0.01939 0.04672 0.03180 153 4XX 0.00702 -0.00040 0.00076 0.00090 0.00319 154 4YY -0.00384 0.00038 0.00100 -0.00205 0.00906 155 4ZZ 0.00294 -0.00007 -0.00049 -0.00341 -0.00281 156 4XY -0.00456 0.00015 0.00021 0.00210 -0.00785 157 4XZ 0.00045 -0.00054 -0.00003 -0.00131 -0.00556 158 4YZ -0.00466 0.00026 0.00027 0.00046 -0.00925 159 15 C 1S -0.10219 0.01243 0.00596 0.00758 -0.06160 160 2S 0.20671 -0.02606 -0.01135 -0.01798 0.12767 161 2PX 0.00356 0.00924 0.04258 -0.01422 0.07379 162 2PY -0.07520 -0.01892 -0.04305 0.19961 -0.11932 163 2PZ -0.00528 -0.00865 -0.02152 0.01137 0.01960 164 3S 0.19334 -0.02640 -0.01504 -0.01838 0.14635 165 3PX 0.00839 0.00954 0.01709 0.00488 0.03064 166 3PY -0.03145 -0.00910 -0.02107 0.08100 -0.04708 167 3PZ -0.00420 -0.00264 -0.00590 0.01025 0.00075 168 4XX -0.00818 0.00096 0.00300 0.00020 -0.00863 169 4YY 0.00403 -0.00063 0.00064 -0.00238 0.01114 170 4ZZ -0.00854 0.00206 0.00006 -0.00181 -0.00991 171 4XY -0.00040 0.00000 0.00187 -0.00216 0.00005 172 4XZ -0.00002 -0.00128 0.00078 -0.00153 -0.00499 173 4YZ 0.00152 0.00002 -0.00103 -0.00081 0.00211 174 16 H 1S -0.04243 0.01137 0.05540 -0.04760 -0.06780 175 2S -0.01760 0.01371 0.05152 -0.02203 -0.03710 176 17 H 1S -0.04642 0.01878 -0.03244 -0.04628 0.08458 177 2S -0.02137 0.00973 -0.01514 -0.03113 0.05218 178 18 H 1S 0.11680 0.00023 0.02014 -0.11149 -0.13176 179 2S 0.05093 0.00381 0.01351 -0.06810 -0.08342 180 19 H 1S -0.06452 0.01839 0.03447 -0.12051 0.13843 181 2S -0.02740 0.01176 0.02235 -0.08523 0.08666 182 20 H 1S -0.06455 0.01844 0.03460 -0.12050 -0.13842 183 2S -0.02740 0.01177 0.02241 -0.08522 -0.08664 184 21 H 1S 0.11677 0.00019 0.02006 -0.11153 0.13181 185 2S 0.05091 0.00379 0.01347 -0.06814 0.08346 186 22 H 1S -0.04250 0.01140 0.05532 -0.04767 0.06773 187 2S -0.01763 0.01371 0.05145 -0.02207 0.03710 188 23 H 1S -0.04639 0.01879 -0.03233 -0.04631 -0.08449 189 2S -0.02135 0.00974 -0.01508 -0.03115 -0.05210 26 27 28 29 30 O O O O O Eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 1 1 C 1S 0.00019 0.01984 -0.02042 -0.00014 -0.00005 2 2S -0.00041 -0.04353 0.04012 0.00101 0.00012 3 2PX -0.00101 0.00889 0.29898 -0.03912 -0.00030 4 2PY -0.19147 0.00121 -0.00087 0.00010 -0.00995 5 2PZ -0.00165 -0.19833 0.06933 0.01121 -0.00008 6 3S -0.00051 -0.05139 0.05412 0.00647 0.00013 7 3PX -0.00041 -0.00567 0.10989 -0.00773 -0.00013 8 3PY -0.08923 0.00056 -0.00037 0.00003 0.00178 9 3PZ -0.00067 -0.08658 0.01961 0.01499 -0.00004 10 4XX -0.00009 -0.00314 0.02269 -0.00375 -0.00001 11 4YY 0.00019 0.01636 -0.02992 0.00468 -0.00001 12 4ZZ -0.00009 -0.01230 0.00794 -0.00148 0.00002 13 4XY 0.00391 -0.00002 0.00001 0.00000 -0.00211 14 4XZ 0.00004 0.00183 -0.00457 -0.00025 0.00001 15 4YZ 0.00850 -0.00002 0.00000 0.00000 0.00433 16 2 C 1S 0.04340 0.00824 -0.00342 -0.00434 0.00573 17 2S -0.08689 -0.02245 0.01037 0.00811 -0.00810 18 2PX 0.13248 -0.09508 0.13166 -0.02801 -0.01130 19 2PY -0.07277 -0.02162 0.00054 -0.01143 -0.00232 20 2PZ 0.20016 -0.03140 0.16462 -0.02598 0.02534 21 3S -0.13920 -0.00781 0.01204 0.01693 -0.04809 22 3PX 0.03525 -0.03434 0.04740 -0.00533 -0.00367 23 3PY -0.00538 -0.00615 0.00324 0.00032 0.01927 24 3PZ 0.05287 -0.00422 0.06071 -0.00700 0.01609 25 4XX 0.01109 0.00022 0.00663 -0.00396 -0.00159 26 4YY -0.00184 0.00046 -0.00231 0.00138 0.00148 27 4ZZ -0.00415 0.00124 -0.00651 0.00176 0.00187 28 4XY 0.01343 -0.00075 0.00455 -0.00022 -0.00123 29 4XZ 0.00593 -0.00540 0.00277 -0.00139 0.00026 30 4YZ 0.02182 -0.00218 0.00460 -0.00012 0.00319 31 3 C 1S -0.04328 0.00872 -0.00373 -0.00430 -0.00570 32 2S 0.08657 -0.02341 0.01100 0.00803 0.00803 33 2PX -0.13459 -0.09367 0.13081 -0.02795 0.01150 34 2PY -0.07207 0.02242 -0.00133 0.01154 -0.00296 35 2PZ -0.20160 -0.02934 0.16312 -0.02579 -0.02566 36 3S 0.13901 -0.00931 0.01305 0.01673 0.04797 37 3PX -0.03598 -0.03397 0.04715 -0.00533 0.00378 38 3PY -0.00516 0.00616 -0.00336 -0.00035 0.01910 39 3PZ -0.05326 -0.00367 0.06030 -0.00698 -0.01618 40 4XX -0.01110 0.00034 0.00654 -0.00394 0.00161 41 4YY 0.00180 0.00044 -0.00229 0.00138 -0.00150 42 4ZZ 0.00424 0.00119 -0.00648 0.00175 -0.00183 43 4XY 0.01351 0.00062 -0.00447 0.00022 -0.00120 44 4XZ -0.00596 -0.00534 0.00271 -0.00138 -0.00024 45 4YZ 0.02189 0.00196 -0.00444 0.00010 0.00321 46 4 H 1S -0.00067 -0.00145 0.19583 -0.02667 -0.00012 47 2S -0.00045 0.00858 0.14789 -0.02502 -0.00013 48 5 H 1S -0.00094 -0.12924 0.03838 0.00244 0.00005 49 2S -0.00062 -0.07776 0.03203 -0.01649 0.00003 50 6 H 1S -0.18942 0.01093 -0.09023 0.01451 -0.01369 51 2S -0.14790 0.01187 -0.07333 0.00778 -0.00316 52 7 H 1S 0.19013 0.00900 -0.08887 0.01434 0.01402 53 2S 0.14852 0.01034 -0.07224 0.00763 0.00346 54 8 O 1S 0.01664 -0.01274 0.02340 -0.00420 -0.00040 55 2S -0.03620 0.02847 -0.05175 0.00898 0.00273 56 2PX 0.20323 0.12762 -0.15312 0.02083 0.04585 57 2PY 0.02965 -0.00097 -0.02210 -0.01399 0.02144 58 2PZ 0.12265 0.05187 -0.18924 0.04664 -0.05302 59 3S -0.08671 0.04991 -0.10505 0.01787 -0.00150 60 3PX 0.10970 0.07111 -0.08025 0.01158 0.03274 61 3PY 0.00782 -0.00903 -0.00833 -0.00966 0.01303 62 3PZ 0.05929 0.02940 -0.10549 0.03036 -0.03693 63 4XX -0.00011 -0.00066 0.00830 -0.00066 -0.00101 64 4YY 0.00227 -0.00030 -0.00206 -0.00072 0.00159 65 4ZZ 0.00537 -0.00304 0.00040 -0.00006 0.00122 66 4XY 0.00863 0.00640 -0.00491 0.00083 0.00145 67 4XZ 0.00197 -0.00354 0.00344 -0.00036 0.00144 68 4YZ 0.00514 0.00042 -0.00947 0.00241 -0.00199 69 9 O 1S -0.01695 -0.01255 0.02325 -0.00417 0.00052 70 2S 0.03687 0.02806 -0.05144 0.00892 -0.00296 71 2PX -0.20072 0.12972 -0.15470 0.02102 -0.04587 72 2PY 0.02964 0.00042 0.02288 0.01378 0.02071 73 2PZ -0.12066 0.05310 -0.18993 0.04672 0.05289 74 3S 0.08802 0.04890 -0.10427 0.01771 0.00097 75 3PX -0.10835 0.07224 -0.08113 0.01170 -0.03277 76 3PY 0.00790 0.00882 0.00869 0.00954 0.01258 77 3PZ -0.05820 0.03000 -0.10580 0.03040 0.03683 78 4XX 0.00005 -0.00066 0.00831 -0.00066 0.00100 79 4YY -0.00227 -0.00027 -0.00211 -0.00070 -0.00154 80 4ZZ -0.00540 -0.00298 0.00038 -0.00005 -0.00121 81 4XY 0.00853 -0.00648 0.00496 -0.00084 0.00145 82 4XZ -0.00202 -0.00353 0.00343 -0.00036 -0.00144 83 4YZ 0.00507 -0.00046 0.00950 -0.00241 -0.00199 84 10 C 1S -0.01413 -0.00506 -0.00046 0.00003 -0.00886 85 2S 0.03016 0.01120 0.00057 0.00168 0.01675 86 2PX 0.01886 0.22935 0.07277 -0.12350 -0.12742 87 2PY -0.01120 0.01045 -0.01418 -0.14004 0.01438 88 2PZ 0.04217 -0.10588 -0.07132 -0.15629 -0.07860 89 3S 0.04066 0.01676 0.00848 0.00238 0.05386 90 3PX -0.00187 0.10347 0.03532 -0.05634 -0.06030 91 3PY -0.00921 -0.00075 -0.01010 -0.06574 0.03118 92 3PZ 0.02042 -0.04048 -0.02580 -0.07072 -0.02688 93 4XX 0.00244 0.00087 -0.00016 -0.00463 -0.00345 94 4YY -0.00211 0.00104 -0.00009 -0.00205 -0.00505 95 4ZZ -0.00062 -0.00332 -0.00083 0.00507 0.00687 96 4XY -0.00151 -0.00302 -0.00088 0.00124 0.00779 97 4XZ -0.00131 0.00828 0.00353 -0.00199 0.00169 98 4YZ -0.00352 0.00015 0.00056 0.00272 0.00141 99 11 C 1S 0.01408 -0.00526 -0.00039 0.00002 0.00884 100 2S -0.03005 0.01163 0.00041 0.00170 -0.01670 101 2PX -0.01709 0.22959 0.07273 -0.12349 0.12746 102 2PY -0.01119 -0.01024 0.01419 0.14030 0.01413 103 2PZ -0.04285 -0.10527 -0.07151 -0.15611 0.07821 104 3S -0.04057 0.01737 0.00826 0.00245 -0.05372 105 3PX 0.00266 0.10347 0.03536 -0.05634 0.06031 106 3PY -0.00918 0.00086 0.01004 0.06583 0.03110 107 3PZ -0.02067 -0.04018 -0.02591 -0.07061 0.02675 108 4XX -0.00244 0.00088 -0.00018 -0.00463 0.00344 109 4YY 0.00213 0.00100 -0.00008 -0.00205 0.00505 110 4ZZ 0.00059 -0.00331 -0.00082 0.00507 -0.00687 111 4XY -0.00149 0.00303 0.00087 -0.00124 0.00780 112 4XZ 0.00136 0.00828 0.00354 -0.00201 -0.00165 113 4YZ -0.00352 -0.00009 -0.00058 -0.00273 0.00143 114 12 C 1S -0.02373 -0.00047 -0.00401 -0.00061 0.02735 115 2S 0.04991 -0.00124 0.00787 0.00103 -0.06299 116 2PX -0.01167 0.10551 0.03925 0.12506 0.10123 117 2PY 0.02915 -0.01669 0.00077 0.03488 0.25429 118 2PZ 0.02246 0.00094 0.04142 0.23682 -0.03065 119 3S 0.05785 0.01140 0.01705 0.01223 -0.09496 120 3PX -0.00295 0.04406 0.01129 0.03645 0.04774 121 3PY 0.00928 -0.01988 -0.00855 0.00699 0.07514 122 3PZ 0.02113 -0.00513 0.01315 0.08431 -0.00994 123 4XX -0.00268 -0.00004 0.00021 -0.00441 -0.00057 124 4YY 0.00333 0.00141 0.00082 0.00260 0.01170 125 4ZZ -0.00431 -0.00108 -0.00160 0.00349 -0.00279 126 4XY 0.00057 -0.00366 -0.00091 -0.00119 -0.00320 127 4XZ 0.00068 0.00388 0.00245 -0.00456 0.00024 128 4YZ -0.00092 0.00053 -0.00122 -0.00456 -0.00080 129 13 C 1S 0.01122 0.00113 -0.00258 0.00506 0.00674 130 2S -0.02101 -0.00206 0.00790 -0.01057 -0.01764 131 2PX 0.01426 0.00917 -0.03106 -0.15430 -0.12118 132 2PY -0.01119 -0.05712 -0.03600 -0.19632 0.01500 133 2PZ 0.03499 -0.05834 -0.01667 -0.07675 -0.16407 134 3S -0.03570 -0.00494 -0.00339 -0.01441 -0.02555 135 3PX -0.00009 0.00835 -0.01603 -0.06154 -0.01636 136 3PY 0.00462 -0.01739 -0.01224 -0.07220 0.03690 137 3PZ 0.01213 -0.02826 -0.00602 -0.02510 -0.03665 138 4XX -0.00008 0.00217 -0.00089 -0.00438 -0.00158 139 4YY 0.00214 0.00036 0.00117 0.00309 0.00778 140 4ZZ 0.00007 -0.00265 0.00011 0.00260 -0.00084 141 4XY 0.00197 -0.00174 -0.00026 -0.00081 -0.00670 142 4XZ -0.00022 -0.00064 0.00069 -0.00131 -0.00157 143 4YZ 0.00368 -0.00014 -0.00046 -0.00072 -0.01096 144 14 C 1S -0.01119 0.00130 -0.00259 0.00503 -0.00674 145 2S 0.02092 -0.00239 0.00791 -0.01051 0.01764 146 2PX -0.01409 0.00943 -0.03104 -0.15433 0.12078 147 2PY -0.01079 0.05736 0.03606 0.19653 0.01483 148 2PZ -0.03556 -0.05787 -0.01680 -0.07682 0.16405 149 3S 0.03568 -0.00548 -0.00328 -0.01427 0.02549 150 3PX 0.00025 0.00839 -0.01598 -0.06150 0.01622 151 3PY 0.00473 0.01738 0.01234 0.07225 0.03694 152 3PZ -0.01240 -0.02810 -0.00606 -0.02506 0.03670 153 4XX 0.00011 0.00217 -0.00088 -0.00437 0.00155 154 4YY -0.00215 0.00039 0.00116 0.00309 -0.00775 155 4ZZ -0.00008 -0.00265 0.00010 0.00260 0.00083 156 4XY 0.00199 0.00171 0.00027 0.00084 -0.00671 157 4XZ 0.00022 -0.00064 0.00069 -0.00131 0.00155 158 4YZ 0.00367 0.00010 0.00048 0.00075 -0.01098 159 15 C 1S 0.02374 -0.00075 -0.00389 -0.00058 -0.02738 160 2S -0.04996 -0.00065 0.00763 0.00097 0.06305 161 2PX 0.01251 0.10544 0.03938 0.12518 -0.10076 162 2PY 0.02925 0.01596 -0.00080 -0.03560 0.25437 163 2PZ -0.02251 0.00111 0.04121 0.23685 0.03147 164 3S -0.05780 0.01209 0.01676 0.01210 0.09505 165 3PX 0.00333 0.04405 0.01132 0.03651 -0.04759 166 3PY 0.00944 0.01965 0.00853 -0.00723 0.07516 167 3PZ -0.02117 -0.00491 0.01298 0.08431 0.01015 168 4XX 0.00268 -0.00006 0.00022 -0.00440 0.00056 169 4YY -0.00332 0.00146 0.00080 0.00260 -0.01168 170 4ZZ 0.00431 -0.00115 -0.00157 0.00350 0.00278 171 4XY 0.00060 0.00365 0.00091 0.00121 -0.00320 172 4XZ -0.00066 0.00388 0.00244 -0.00453 -0.00024 173 4YZ -0.00095 -0.00052 0.00121 0.00457 -0.00082 174 16 H 1S 0.03208 0.09938 0.02826 -0.06363 -0.08255 175 2S 0.02319 0.06356 0.00950 -0.04913 -0.07455 176 17 H 1S -0.02624 -0.12762 -0.05402 0.01227 -0.02420 177 2S -0.01239 -0.10021 -0.04360 0.00927 -0.01507 178 18 H 1S 0.03819 -0.00239 0.00464 0.01999 0.13987 179 2S 0.02419 0.00249 0.00599 0.01909 0.14214 180 19 H 1S -0.03399 0.00356 0.00874 0.01594 0.11255 181 2S -0.02850 0.00164 0.00532 0.01579 0.10985 182 20 H 1S 0.03403 0.00310 0.00884 0.01622 -0.11245 183 2S 0.02852 0.00127 0.00543 0.01605 -0.10974 184 21 H 1S -0.03818 -0.00174 0.00451 0.02010 -0.13988 185 2S -0.02415 0.00295 0.00591 0.01921 -0.14218 186 22 H 1S -0.03131 0.09975 0.02807 -0.06374 0.08252 187 2S -0.02267 0.06381 0.00940 -0.04923 0.07449 188 23 H 1S 0.02535 -0.12793 -0.05387 0.01212 0.02391 189 2S 0.01171 -0.10037 -0.04354 0.00916 0.01480 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 1 1 C 1S -0.03130 -0.01592 0.00004 -0.00001 0.02086 2 2S 0.07641 0.03963 -0.00010 0.00002 -0.05254 3 2PX -0.15451 -0.07157 0.00018 0.00014 -0.06511 4 2PY -0.00015 -0.00007 -0.06906 -0.17976 -0.00049 5 2PZ -0.01800 0.00016 -0.00005 -0.00045 0.17946 6 3S 0.08257 0.04561 -0.00011 0.00006 -0.06789 7 3PX -0.06704 -0.03034 0.00008 0.00003 -0.00657 8 3PY -0.00002 -0.00002 -0.02100 -0.00551 -0.00005 9 3PZ -0.02675 0.00026 -0.00001 -0.00007 0.04819 10 4XX -0.00402 -0.00156 0.00001 0.00003 -0.01843 11 4YY -0.01126 -0.00388 0.00001 -0.00001 0.00293 12 4ZZ 0.01304 0.00460 -0.00002 -0.00001 0.01775 13 4XY 0.00001 0.00001 0.01650 0.01812 0.00002 14 4XZ 0.00786 0.00305 0.00001 0.00002 -0.00390 15 4YZ -0.00002 -0.00001 -0.00763 0.01714 0.00003 16 2 C 1S 0.01693 0.00694 0.01727 0.03094 -0.00018 17 2S -0.03775 -0.01691 -0.03513 -0.07034 0.00331 18 2PX 0.11957 0.02819 0.05561 -0.07470 0.12374 19 2PY 0.23122 0.11830 -0.00856 0.00385 -0.18236 20 2PZ -0.09943 -0.03286 -0.08246 -0.04446 -0.12788 21 3S -0.05899 -0.02342 -0.07135 -0.10615 0.00133 22 3PX 0.05942 0.01765 0.05559 0.00835 0.08675 23 3PY 0.05980 0.02882 0.01925 0.05226 -0.05854 24 3PZ -0.04600 -0.00576 -0.03757 0.01269 -0.08085 25 4XX 0.01016 0.00359 0.00610 -0.00544 0.00037 26 4YY -0.00909 -0.00439 0.00396 0.01150 0.00545 27 4ZZ 0.00694 0.00473 -0.00790 -0.00272 -0.00895 28 4XY -0.00673 -0.00169 0.00605 0.00332 -0.00188 29 4XZ 0.00730 0.00268 -0.00250 -0.00899 -0.00649 30 4YZ -0.00409 -0.00263 -0.00410 0.00352 0.00623 31 3 C 1S 0.01686 0.00693 -0.01728 -0.03096 -0.00037 32 2S -0.03762 -0.01687 0.03515 0.07037 0.00373 33 2PX 0.11954 0.02812 -0.05561 0.07395 0.12410 34 2PY -0.23103 -0.11824 -0.00815 0.00326 0.18262 35 2PZ -0.09972 -0.03293 0.08244 0.04500 -0.12749 36 3S -0.05874 -0.02338 0.07139 0.10616 0.00186 37 3PX 0.05941 0.01759 -0.05557 -0.00885 0.08671 38 3PY -0.05960 -0.02879 0.01931 0.05213 0.05873 39 3PZ -0.04601 -0.00576 0.03759 -0.01229 -0.08095 40 4XX 0.01016 0.00358 -0.00614 0.00542 0.00042 41 4YY -0.00910 -0.00439 -0.00393 -0.01153 0.00542 42 4ZZ 0.00694 0.00474 0.00788 0.00277 -0.00899 43 4XY 0.00676 0.00171 0.00604 0.00328 0.00188 44 4XZ 0.00734 0.00270 0.00250 0.00901 -0.00647 45 4YZ 0.00405 0.00260 -0.00414 0.00351 -0.00617 46 4 H 1S -0.05865 -0.02633 0.00008 0.00017 -0.10327 47 2S -0.06678 -0.02973 0.00008 0.00017 -0.09891 48 5 H 1S 0.05620 0.02390 -0.00005 -0.00024 0.12005 49 2S 0.05454 0.01111 -0.00002 -0.00029 0.15193 50 6 H 1S 0.10334 0.05196 0.00686 -0.00521 -0.04074 51 2S 0.09581 0.05555 0.01345 0.00968 -0.05580 52 7 H 1S 0.10331 0.05192 -0.00698 0.00530 -0.04083 53 2S 0.09584 0.05551 -0.01360 -0.00953 -0.05601 54 8 O 1S 0.03755 0.01426 0.01754 0.03613 -0.01833 55 2S -0.07471 -0.02610 -0.03952 -0.07273 0.03579 56 2PX -0.04364 -0.02404 -0.17532 -0.06761 0.13874 57 2PY 0.20931 0.08351 0.09659 0.41189 -0.10515 58 2PZ -0.11666 -0.03156 0.20976 -0.03269 -0.09836 59 3S -0.17881 -0.07436 -0.06316 -0.13346 0.08423 60 3PX -0.02998 -0.01458 -0.12780 -0.04969 0.09604 61 3PY 0.12869 0.05042 0.06152 0.27496 -0.06861 62 3PZ -0.07688 -0.02148 0.13970 -0.02342 -0.06061 63 4XX -0.00403 -0.00040 0.00513 -0.00059 -0.01005 64 4YY 0.01544 0.00641 0.00345 0.02030 -0.00693 65 4ZZ 0.00532 0.00242 -0.00345 -0.00183 0.00747 66 4XY -0.00010 0.00002 -0.00860 -0.00813 0.00210 67 4XZ 0.00067 0.00041 -0.00243 0.00198 0.00135 68 4YZ -0.00248 0.00082 0.00772 -0.00312 -0.00643 69 9 O 1S 0.03748 0.01423 -0.01761 -0.03613 -0.01848 70 2S -0.07457 -0.02602 0.03965 0.07274 0.03609 71 2PX -0.04365 -0.02383 0.17533 0.06739 0.13843 72 2PY -0.20855 -0.08325 0.09729 0.41169 0.10692 73 2PZ -0.11715 -0.03198 -0.20943 0.03396 -0.09741 74 3S -0.17848 -0.07423 0.06348 0.13352 0.08472 75 3PX -0.02997 -0.01442 0.12781 0.04953 0.09585 76 3PY -0.12822 -0.05026 0.06196 0.27482 0.06980 77 3PZ -0.07720 -0.02176 -0.13946 0.02423 -0.05995 78 4XX -0.00403 -0.00041 -0.00513 0.00062 -0.01003 79 4YY 0.01540 0.00640 -0.00350 -0.02028 -0.00703 80 4ZZ 0.00533 0.00242 0.00346 0.00179 0.00748 81 4XY 0.00010 -0.00003 -0.00860 -0.00813 -0.00211 82 4XZ 0.00067 0.00041 0.00242 -0.00200 0.00134 83 4YZ 0.00250 -0.00080 0.00771 -0.00319 0.00637 84 10 C 1S 0.00306 -0.02068 -0.00248 0.00130 -0.00273 85 2S -0.00755 0.04515 -0.00038 -0.00386 0.00795 86 2PX 0.08140 -0.04497 0.15612 -0.08164 0.08054 87 2PY -0.07395 0.21906 0.01025 -0.00242 -0.04208 88 2PZ 0.00718 -0.16412 -0.09247 0.04280 -0.06547 89 3S -0.00382 0.08484 0.04617 0.00040 -0.00094 90 3PX 0.03287 -0.01854 0.06146 -0.02249 0.03266 91 3PY -0.03472 0.09039 0.04173 -0.01339 -0.01871 92 3PZ 0.01613 -0.08308 -0.06034 0.02688 -0.02481 93 4XX 0.00435 -0.01048 0.00124 -0.00089 0.00330 94 4YY -0.00170 0.00682 -0.00237 0.00079 -0.00059 95 4ZZ -0.00111 -0.00221 -0.00012 0.00015 -0.00286 96 4XY -0.00074 0.00051 -0.01122 0.00585 -0.00004 97 4XZ 0.00446 0.00228 0.00668 -0.00434 0.00976 98 4YZ 0.00023 0.00023 0.00379 -0.00185 0.00001 99 11 C 1S 0.00304 -0.02069 0.00250 -0.00129 -0.00271 100 2S -0.00754 0.04517 0.00033 0.00384 0.00791 101 2PX 0.08103 -0.04553 -0.15593 0.08124 0.08081 102 2PY 0.07387 -0.21881 0.01066 -0.00271 0.04213 103 2PZ 0.00721 -0.16445 0.09244 -0.04251 -0.06577 104 3S -0.00359 0.08488 -0.04626 -0.00039 -0.00109 105 3PX 0.03262 -0.01877 -0.06139 0.02233 0.03265 106 3PY 0.03459 -0.09029 0.04187 -0.01349 0.01863 107 3PZ 0.01603 -0.08321 0.06037 -0.02679 -0.02507 108 4XX 0.00434 -0.01049 -0.00121 0.00087 0.00329 109 4YY -0.00171 0.00682 0.00235 -0.00078 -0.00059 110 4ZZ -0.00109 -0.00219 0.00011 -0.00013 -0.00285 111 4XY 0.00071 -0.00054 -0.01121 0.00584 0.00004 112 4XZ 0.00448 0.00226 -0.00668 0.00431 0.00979 113 4YZ -0.00023 -0.00022 0.00379 -0.00186 -0.00003 114 12 C 1S -0.00341 -0.00258 0.00624 -0.00441 -0.00780 115 2S 0.00589 0.00660 -0.01856 0.01271 0.01958 116 2PX -0.00270 0.01285 -0.05244 0.01335 -0.09606 117 2PY 0.01264 -0.05056 0.13681 -0.05859 -0.02144 118 2PZ 0.01557 0.03911 0.03094 -0.01277 0.06742 119 3S 0.01611 0.01090 0.01217 -0.01659 0.01463 120 3PX -0.00168 -0.01059 -0.05387 0.02964 -0.05664 121 3PY 0.00478 -0.00968 0.01686 -0.00962 -0.00987 122 3PZ 0.00691 -0.01469 0.01458 -0.00032 0.04231 123 4XX -0.00094 0.00034 -0.00514 0.00164 0.00136 124 4YY 0.00195 -0.00345 0.00662 -0.00264 -0.00411 125 4ZZ -0.00150 0.00076 -0.00027 -0.00009 -0.00218 126 4XY 0.00436 -0.00588 0.00129 -0.00026 0.00134 127 4XZ 0.00133 0.00136 -0.00401 0.00233 0.00625 128 4YZ 0.00223 -0.01023 -0.00121 0.00048 -0.00250 129 13 C 1S -0.00999 0.01763 0.01081 -0.00560 -0.00513 130 2S 0.02443 -0.04015 -0.02192 0.00830 0.01110 131 2PX 0.02182 -0.07870 -0.05005 0.02605 -0.06464 132 2PY -0.11440 0.19137 0.00076 0.00025 0.08211 133 2PZ 0.06222 -0.09307 -0.01733 0.01594 0.08560 134 3S 0.01839 -0.06649 -0.07763 0.05444 0.01071 135 3PX 0.00346 -0.03122 -0.03151 0.02542 -0.03989 136 3PY -0.03872 0.05040 0.01272 -0.00315 0.03212 137 3PZ 0.02365 -0.02968 -0.01967 0.01887 0.04550 138 4XX -0.00311 0.00315 -0.00322 0.00087 -0.00326 139 4YY 0.00325 -0.00571 0.00485 -0.00224 -0.00107 140 4ZZ -0.00360 0.00915 0.00062 -0.00080 0.00377 141 4XY 0.00094 -0.00115 -0.00196 0.00122 0.00182 142 4XZ -0.00264 0.00609 -0.00205 0.00113 0.00291 143 4YZ 0.00079 -0.00279 0.00018 0.00079 -0.00156 144 14 C 1S -0.00998 0.01764 -0.01085 0.00564 -0.00509 145 2S 0.02441 -0.04018 0.02198 -0.00838 0.01104 146 2PX 0.02164 -0.07903 0.05001 -0.02578 -0.06484 147 2PY 0.11427 -0.19118 0.00063 0.00066 -0.08216 148 2PZ 0.06194 -0.09363 0.01759 -0.01638 0.08532 149 3S 0.01827 -0.06650 0.07774 -0.05449 0.01044 150 3PX 0.00344 -0.03128 0.03148 -0.02523 -0.04003 151 3PY 0.03853 -0.05037 0.01263 -0.00297 -0.03214 152 3PZ 0.02355 -0.02982 0.01981 -0.01911 0.04532 153 4XX -0.00311 0.00315 0.00320 -0.00085 -0.00326 154 4YY 0.00326 -0.00571 -0.00484 0.00223 -0.00106 155 4ZZ -0.00360 0.00916 -0.00062 0.00078 0.00378 156 4XY -0.00092 0.00115 -0.00198 0.00124 -0.00182 157 4XZ -0.00265 0.00609 0.00204 -0.00114 0.00289 158 4YZ -0.00074 0.00278 0.00017 0.00078 0.00156 159 15 C 1S -0.00335 -0.00253 -0.00621 0.00443 -0.00776 160 2S 0.00574 0.00650 0.01851 -0.01277 0.01949 161 2PX -0.00230 0.01315 0.05232 -0.01295 -0.09590 162 2PY -0.01314 0.05023 0.13675 -0.05869 0.02120 163 2PZ 0.01540 0.03910 -0.03071 0.01245 0.06722 164 3S 0.01601 0.01072 -0.01231 0.01655 0.01467 165 3PX -0.00148 -0.01044 0.05377 -0.02936 -0.05670 166 3PY -0.00482 0.00964 0.01680 -0.00959 0.00985 167 3PZ 0.00693 -0.01472 -0.01452 0.00017 0.04220 168 4XX -0.00094 0.00035 0.00515 -0.00165 0.00137 169 4YY 0.00198 -0.00348 -0.00663 0.00266 -0.00410 170 4ZZ -0.00151 0.00077 0.00025 0.00011 -0.00218 171 4XY -0.00434 0.00588 0.00127 -0.00024 -0.00136 172 4XZ 0.00133 0.00139 0.00402 -0.00236 0.00623 173 4YZ -0.00222 0.01021 -0.00124 0.00048 0.00249 174 16 H 1S 0.06100 -0.08533 0.08491 -0.04668 0.05425 175 2S 0.04171 -0.08590 0.09787 -0.06880 0.05655 176 17 H 1S -0.02000 -0.07958 0.11103 -0.05640 -0.05840 177 2S -0.02528 -0.07522 0.09572 -0.05351 -0.06197 178 18 H 1S 0.01373 -0.03215 0.07866 -0.03228 -0.02014 179 2S 0.00995 -0.03598 0.08720 -0.02896 -0.02225 180 19 H 1S -0.06127 0.11459 0.01197 -0.01069 0.01676 181 2S -0.05792 0.11951 0.00969 -0.00878 0.01661 182 20 H 1S -0.06097 0.11478 -0.01203 0.01064 0.01683 183 2S -0.05766 0.11970 -0.00976 0.00873 0.01668 184 21 H 1S 0.01400 -0.03202 -0.07864 0.03237 -0.02004 185 2S 0.01027 -0.03583 -0.08718 0.02910 -0.02216 186 22 H 1S 0.06076 -0.08570 -0.08461 0.04635 0.05431 187 2S 0.04157 -0.08624 -0.09755 0.06846 0.05685 188 23 H 1S -0.02009 -0.07988 -0.11101 0.05663 -0.05807 189 2S -0.02537 -0.07548 -0.09571 0.05376 -0.06170 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 1 1 C 1S 0.00001 -0.00001 0.00483 -0.00072 -0.00006 2 2S -0.00003 0.00004 -0.01384 0.00373 0.00015 3 2PX -0.00005 0.00006 -0.03285 0.07146 -0.00066 4 2PY -0.01500 0.00165 -0.00005 0.00011 -0.00728 5 2PZ 0.00010 -0.00021 0.08195 -0.11325 0.00028 6 3S -0.00002 0.00006 -0.01436 0.00065 0.00032 7 3PX -0.00002 0.00000 -0.00508 0.00275 -0.00012 8 3PY 0.01074 0.00629 -0.00004 0.00004 -0.01238 9 3PZ 0.00005 -0.00004 0.02067 -0.01323 -0.00048 10 4XX -0.00001 0.00002 -0.00861 0.01578 -0.00016 11 4YY -0.00002 0.00000 -0.00006 0.00385 -0.00001 12 4ZZ 0.00003 -0.00002 0.00936 -0.02004 0.00017 13 4XY -0.00912 -0.00346 0.00001 -0.00001 0.00582 14 4XZ -0.00001 0.00000 -0.00053 -0.00059 0.00000 15 4YZ 0.01719 0.00727 -0.00002 0.00005 -0.00599 16 2 C 1S -0.00396 -0.00534 0.00347 -0.01310 0.00034 17 2S 0.01442 0.00848 -0.00543 0.03296 -0.00340 18 2PX -0.06828 -0.04164 0.04079 -0.03639 -0.07706 19 2PY 0.02120 0.01557 -0.07047 0.02280 -0.01289 20 2PZ 0.03294 0.00489 -0.01760 -0.00902 0.10275 21 3S -0.03882 0.03301 -0.01014 0.03765 -0.00083 22 3PX -0.06165 -0.01591 0.02914 -0.01484 -0.08159 23 3PY 0.04194 0.00393 -0.02059 0.01826 0.01858 24 3PZ 0.00488 0.02492 -0.01764 0.00816 0.07161 25 4XX -0.01179 -0.00672 0.00324 -0.01370 0.00976 26 4YY 0.00249 0.00148 0.00236 0.00225 -0.00212 27 4ZZ 0.00723 0.00412 -0.00537 0.00947 -0.00523 28 4XY -0.00318 -0.00174 -0.00108 -0.00084 -0.00508 29 4XZ 0.00162 -0.00017 -0.00258 0.00410 -0.00508 30 4YZ 0.00351 0.00071 0.00252 -0.00146 0.00732 31 3 C 1S 0.00395 0.00530 0.00344 -0.01308 -0.00060 32 2S -0.01440 -0.00842 -0.00535 0.03295 0.00383 33 2PX 0.06825 0.04134 0.04072 -0.03641 0.07357 34 2PY 0.02143 0.01521 0.07047 -0.02273 -0.01415 35 2PZ -0.03278 -0.00476 -0.01747 -0.00901 -0.10002 36 3S 0.03890 -0.03289 -0.01002 0.03745 0.00274 37 3PX 0.06154 0.01570 0.02903 -0.01481 0.07946 38 3PY 0.04198 0.00386 0.02064 -0.01831 0.01749 39 3PZ -0.00477 -0.02478 -0.01759 0.00800 -0.06961 40 4XX 0.01181 0.00669 0.00323 -0.01366 -0.00958 41 4YY -0.00250 -0.00149 0.00236 0.00225 0.00208 42 4ZZ -0.00725 -0.00409 -0.00537 0.00946 0.00506 43 4XY -0.00319 -0.00175 0.00107 0.00084 -0.00525 44 4XZ -0.00162 0.00018 -0.00258 0.00409 0.00501 45 4YZ 0.00352 0.00073 -0.00250 0.00144 0.00750 46 4 H 1S -0.00006 0.00010 -0.04717 0.08542 -0.00082 47 2S -0.00006 0.00011 -0.05044 0.11073 -0.00129 48 5 H 1S 0.00006 -0.00016 0.05915 -0.10843 0.00081 49 2S 0.00006 -0.00021 0.07279 -0.14170 0.00147 50 6 H 1S 0.01301 0.01737 -0.03249 0.04370 -0.06525 51 2S 0.00235 0.01924 -0.03081 0.03406 -0.07046 52 7 H 1S -0.01320 -0.01720 -0.03246 0.04361 0.06492 53 2S -0.00251 -0.01906 -0.03075 0.03388 0.06953 54 8 O 1S 0.00438 0.00154 -0.00621 0.00386 0.00237 55 2S -0.00428 -0.00466 0.01233 -0.00699 -0.00188 56 2PX 0.17429 0.06310 0.06102 -0.10702 -0.07019 57 2PY 0.09827 0.05460 -0.03250 0.00039 -0.00138 58 2PZ -0.24697 -0.11944 -0.06045 0.16820 0.07269 59 3S -0.03599 0.00553 0.02750 -0.02261 -0.02651 60 3PX 0.13322 0.04299 0.04350 -0.07736 -0.05916 61 3PY 0.06153 0.03948 -0.02187 -0.00022 -0.00644 62 3PZ -0.16749 -0.08404 -0.04194 0.12540 0.06458 63 4XX -0.00451 -0.00312 -0.00400 0.00661 -0.00113 64 4YY 0.00626 0.00198 -0.00166 0.00056 0.00074 65 4ZZ 0.00320 0.00021 0.00220 -0.00374 0.00436 66 4XY 0.00616 0.00148 0.00084 -0.00285 -0.00238 67 4XZ 0.00109 0.00036 0.00081 -0.00131 0.00042 68 4YZ -0.01006 -0.00527 -0.00312 0.00633 0.00284 69 9 O 1S -0.00440 -0.00150 -0.00621 0.00387 -0.00227 70 2S 0.00432 0.00459 0.01234 -0.00699 0.00178 71 2PX -0.17403 -0.06330 0.06127 -0.10737 0.07344 72 2PY 0.09800 0.05427 0.03244 -0.00047 -0.00172 73 2PZ 0.24705 0.11995 -0.06074 0.16878 -0.07652 74 3S 0.03614 -0.00568 0.02746 -0.02272 0.02545 75 3PX -0.13305 -0.04314 0.04370 -0.07761 0.06185 76 3PY 0.06135 0.03926 0.02182 0.00018 -0.00655 77 3PZ 0.16752 0.08439 -0.04213 0.12582 -0.06768 78 4XX 0.00450 0.00314 -0.00401 0.00662 0.00118 79 4YY -0.00624 -0.00195 -0.00166 0.00057 -0.00068 80 4ZZ -0.00322 -0.00023 0.00221 -0.00374 -0.00432 81 4XY 0.00615 0.00148 -0.00085 0.00286 -0.00251 82 4XZ -0.00109 -0.00037 0.00081 -0.00132 -0.00043 83 4YZ -0.01006 -0.00529 0.00312 -0.00634 0.00291 84 10 C 1S -0.01000 0.00304 -0.00648 0.00204 0.00761 85 2S 0.02399 -0.00988 0.01907 -0.00729 -0.00955 86 2PX 0.14175 0.16967 -0.00731 0.05510 0.07896 87 2PY -0.01339 0.00980 0.27373 0.09267 -0.01329 88 2PZ -0.17306 0.18132 0.03500 0.01716 -0.03479 89 3S 0.05249 -0.02789 0.00786 -0.01562 -0.09938 90 3PX 0.07491 0.08643 -0.00310 0.01740 0.04023 91 3PY -0.01200 -0.00247 0.13289 0.06106 -0.01258 92 3PZ -0.06062 0.11410 0.03314 -0.01008 -0.01861 93 4XX -0.00130 0.00941 -0.00759 0.00247 0.00623 94 4YY -0.00038 -0.00084 0.01218 0.00278 0.00396 95 4ZZ -0.00065 -0.00559 -0.00678 -0.00718 -0.00914 96 4XY -0.00983 -0.01125 0.00067 0.00032 -0.00313 97 4XZ 0.00980 0.00249 -0.00308 0.00570 0.01273 98 4YZ 0.01005 -0.01133 0.00381 0.00205 0.00325 99 11 C 1S 0.00999 -0.00301 -0.00650 0.00205 -0.00742 100 2S -0.02396 0.00981 0.01914 -0.00735 0.00911 101 2PX -0.14198 -0.16969 -0.00778 0.05491 -0.07881 102 2PY -0.01401 0.01096 -0.27371 -0.09276 -0.01313 103 2PZ 0.17320 -0.18141 0.03379 0.01728 0.03547 104 3S -0.05245 0.02785 0.00799 -0.01553 0.09874 105 3PX -0.07500 -0.08641 -0.00330 0.01724 -0.04002 106 3PY -0.01224 -0.00185 -0.13289 -0.06116 -0.01252 107 3PZ 0.06070 -0.11422 0.03255 -0.01019 0.01914 108 4XX 0.00130 -0.00940 -0.00761 0.00246 -0.00616 109 4YY 0.00038 0.00084 0.01219 0.00278 -0.00401 110 4ZZ 0.00066 0.00559 -0.00679 -0.00717 0.00916 111 4XY -0.00981 -0.01124 -0.00068 -0.00034 -0.00311 112 4XZ -0.00984 -0.00255 -0.00308 0.00569 -0.01279 113 4YZ 0.01005 -0.01132 -0.00383 -0.00202 0.00326 114 12 C 1S 0.01045 0.00120 0.00071 0.01250 -0.01316 115 2S -0.02700 0.00310 -0.00762 -0.02323 0.02799 116 2PX -0.08833 0.10025 0.06224 -0.12499 0.25663 117 2PY 0.05383 -0.02393 0.18182 0.07740 -0.08085 118 2PZ -0.10187 0.23184 -0.05520 0.04034 -0.16022 119 3S -0.02202 -0.05085 0.02052 -0.06305 0.04191 120 3PX -0.04255 0.04290 0.02763 -0.07266 0.19399 121 3PY 0.01143 0.02955 0.04901 0.05959 -0.02297 122 3PZ -0.03870 0.09635 -0.02279 0.03563 -0.14736 123 4XX 0.00064 -0.00141 -0.00778 0.01108 -0.00714 124 4YY 0.00227 -0.00269 0.02072 0.00379 -0.00187 125 4ZZ -0.00156 0.00579 -0.00930 -0.01078 0.00808 126 4XY 0.00278 -0.00455 0.00178 0.00378 -0.00204 127 4XZ -0.00615 -0.00382 -0.00469 -0.00194 -0.00297 128 4YZ 0.00327 -0.00689 -0.00265 -0.00445 0.00137 129 13 C 1S 0.00477 0.00273 -0.00195 -0.01122 0.00593 130 2S -0.00548 -0.01589 0.00788 0.02351 -0.01975 131 2PX 0.05008 -0.14864 0.00048 -0.19328 0.11835 132 2PY 0.00419 -0.01629 -0.21060 -0.00894 -0.02856 133 2PZ 0.05501 -0.12127 -0.02535 0.20524 -0.15025 134 3S -0.04964 0.07021 -0.00317 0.05565 0.04866 135 3PX 0.00367 -0.02666 -0.00330 -0.12740 0.11974 136 3PY 0.02026 -0.04047 -0.07796 0.00521 -0.07355 137 3PZ 0.00493 -0.00322 -0.02240 0.13578 -0.09081 138 4XX -0.00021 -0.00153 -0.00352 -0.00664 0.01021 139 4YY 0.00207 -0.00039 0.00855 0.00362 -0.00346 140 4ZZ -0.00243 0.00732 -0.00762 0.00065 -0.00540 141 4XY 0.00501 -0.01191 0.00291 0.00791 0.00670 142 4XZ -0.00311 0.00450 -0.00648 -0.00104 0.00070 143 4YZ 0.00531 -0.00994 0.00311 -0.00355 -0.01178 144 14 C 1S -0.00475 -0.00272 -0.00197 -0.01118 -0.00588 145 2S 0.00544 0.01587 0.00794 0.02342 0.01957 146 2PX -0.04961 0.14851 0.00129 -0.19363 -0.12099 147 2PY 0.00476 -0.01704 0.21059 0.00887 -0.02896 148 2PZ -0.05549 0.12134 -0.02464 0.20507 0.15201 149 3S 0.04963 -0.07021 -0.00330 0.05538 -0.04910 150 3PX -0.00337 0.02658 -0.00305 -0.12762 -0.12192 151 3PY 0.02043 -0.04065 0.07787 -0.00532 -0.07363 152 3PZ -0.00518 0.00322 -0.02224 0.13569 0.09202 153 4XX 0.00024 0.00151 -0.00351 -0.00666 -0.01016 154 4YY -0.00208 0.00042 0.00856 0.00363 0.00345 155 4ZZ 0.00242 -0.00733 -0.00766 0.00067 0.00533 156 4XY 0.00501 -0.01190 -0.00294 -0.00787 0.00664 157 4XZ 0.00311 -0.00451 -0.00650 -0.00105 -0.00073 158 4YZ 0.00529 -0.00991 -0.00311 0.00357 -0.01170 159 15 C 1S -0.01042 -0.00116 0.00074 0.01246 0.01316 160 2S 0.02693 -0.00317 -0.00768 -0.02320 -0.02820 161 2PX 0.08885 -0.10029 0.06171 -0.12504 -0.25621 162 2PY 0.05332 -0.02304 -0.18180 -0.07747 -0.08078 163 2PZ 0.10145 -0.23177 -0.05642 0.04056 0.15970 164 3S 0.02191 0.05067 0.02047 -0.06273 -0.04092 165 3PX 0.04283 -0.04285 0.02746 -0.07272 -0.19388 166 3PY 0.01127 0.02988 -0.04893 -0.05948 -0.02246 167 3PZ 0.03849 -0.09627 -0.02326 0.03575 0.14668 168 4XX -0.00064 0.00142 -0.00776 0.01106 0.00732 169 4YY -0.00224 0.00266 0.02072 0.00379 0.00181 170 4ZZ 0.00156 -0.00578 -0.00930 -0.01077 -0.00817 171 4XY 0.00278 -0.00456 -0.00176 -0.00378 -0.00203 172 4XZ 0.00614 0.00380 -0.00470 -0.00194 0.00289 173 4YZ 0.00325 -0.00689 0.00269 0.00449 0.00139 174 16 H 1S 0.06152 0.13920 -0.06434 0.01834 0.06726 175 2S 0.01785 0.12497 -0.06718 0.04700 0.11820 176 17 H 1S 0.14069 -0.00324 -0.03772 -0.04866 0.08671 177 2S 0.14968 0.00244 -0.04305 -0.04219 0.10217 178 18 H 1S 0.02705 -0.02580 0.15222 0.03718 -0.02201 179 2S 0.04179 -0.03591 0.16874 0.04303 -0.05206 180 19 H 1S -0.05630 0.12082 -0.06906 -0.02899 0.02586 181 2S -0.06645 0.15123 -0.08084 -0.03241 0.05063 182 20 H 1S 0.05618 -0.12065 -0.06952 -0.02882 -0.02582 183 2S 0.06630 -0.15105 -0.08139 -0.03221 -0.05060 184 21 H 1S -0.02680 0.02542 0.15226 0.03725 0.02175 185 2S -0.04149 0.03553 0.16883 0.04313 0.05180 186 22 H 1S -0.06161 -0.13916 -0.06468 0.01828 -0.06717 187 2S -0.01798 -0.12494 -0.06761 0.04703 -0.11844 188 23 H 1S -0.14060 0.00358 -0.03751 -0.04884 -0.08642 189 2S -0.14960 -0.00206 -0.04284 -0.04244 -0.10144 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00698 0.01019 0.08378 0.11232 1 1 C 1S 0.00840 0.00000 0.00001 0.05870 0.04877 2 2S -0.02051 -0.00330 0.00002 -0.10857 -0.07175 3 2PX 0.07240 0.00106 0.00002 -0.05304 -0.05282 4 2PY -0.00005 0.00037 0.06588 0.00020 -0.00071 5 2PZ -0.02598 0.02193 -0.00014 -0.19214 -0.16873 6 3S -0.04374 0.02249 -0.00029 -0.80840 -0.80834 7 3PX 0.01173 0.01857 -0.00013 -0.17783 -0.14549 8 3PY -0.00017 0.00066 0.11951 0.00055 -0.00177 9 3PZ 0.05634 0.04081 -0.00021 -0.48231 -0.43508 10 4XX 0.01839 0.00012 0.00001 0.01075 0.00338 11 4YY 0.00229 0.00337 -0.00001 0.00118 -0.00217 12 4ZZ -0.01982 -0.00331 0.00001 0.00492 0.00639 13 4XY 0.00004 0.00010 0.01363 0.00000 -0.00004 14 4XZ 0.00044 0.00052 0.00000 -0.00824 -0.00557 15 4YZ -0.00002 -0.00005 -0.00627 0.00000 -0.00006 16 2 C 1S 0.01568 0.01135 -0.05226 0.01391 -0.00955 17 2S -0.02653 -0.03715 0.11202 -0.04165 0.00080 18 2PX 0.21941 0.15693 -0.23832 0.01564 -0.06800 19 2PY -0.08627 -0.03323 0.07445 -0.03087 0.05601 20 2PZ -0.17628 -0.09751 0.21035 0.03477 -0.11985 21 3S -0.11608 0.00432 0.27520 -0.14110 0.29374 22 3PX 0.14271 0.20098 -0.31644 0.07911 -0.14898 23 3PY -0.07591 -0.00631 0.23626 -0.04992 0.12573 24 3PZ -0.13541 -0.07913 0.11758 0.10453 -0.27829 25 4XX -0.00829 0.00551 -0.00427 0.00188 0.00358 26 4YY 0.00088 -0.00100 -0.00408 -0.00078 -0.00561 27 4ZZ 0.01022 0.00180 -0.00641 0.00346 -0.00125 28 4XY -0.01166 -0.01376 -0.01134 -0.00153 0.00285 29 4XZ 0.00276 -0.01147 -0.00568 -0.00155 0.00415 30 4YZ 0.01263 0.01072 0.00810 -0.00259 0.01276 31 3 C 1S 0.01555 0.01197 0.05199 0.01388 -0.00966 32 2S -0.02622 -0.03853 -0.11129 -0.04163 0.00112 33 2PX 0.22057 0.16044 0.23626 0.01560 -0.06722 34 2PY 0.08637 0.03444 0.07418 0.03081 -0.05614 35 2PZ -0.17789 -0.10064 -0.20918 0.03482 -0.11981 36 3S -0.11561 0.00135 -0.27448 -0.14062 0.29371 37 3PX 0.14401 0.20514 0.31372 0.07928 -0.14831 38 3PY 0.07634 0.00921 0.23628 0.04989 -0.12697 39 3PZ -0.13668 -0.08088 -0.11653 0.10461 -0.27861 40 4XX -0.00847 0.00552 0.00417 0.00188 0.00358 41 4YY 0.00095 -0.00093 0.00405 -0.00080 -0.00555 42 4ZZ 0.01026 0.00186 0.00642 0.00347 -0.00131 43 4XY 0.01157 0.01361 -0.01154 0.00153 -0.00289 44 4XZ 0.00286 -0.01136 0.00582 -0.00154 0.00410 45 4YZ -0.01252 -0.01060 0.00821 0.00258 -0.01278 46 4 H 1S 0.09040 0.00387 0.00000 0.03350 0.02902 47 2S 0.14839 0.00365 0.00006 0.46158 0.43007 48 5 H 1S -0.08856 -0.01615 0.00008 0.02913 0.04102 49 2S -0.16268 -0.08582 0.00066 0.84968 0.84377 50 6 H 1S 0.00936 -0.02460 -0.06317 0.00918 -0.03347 51 2S 0.03969 -0.06210 -0.35355 0.28059 -0.60339 52 7 H 1S 0.01034 -0.02369 0.06331 0.00916 -0.03371 53 2S 0.04069 -0.05759 0.35391 0.28053 -0.60498 54 8 O 1S -0.00596 0.00563 -0.01760 0.01155 -0.00890 55 2S 0.00546 -0.00796 0.04334 -0.03192 0.00965 56 2PX -0.18635 -0.01709 -0.12499 0.01593 -0.06035 57 2PY -0.02681 -0.01480 0.01599 -0.01249 0.02697 58 2PZ 0.21764 0.08137 0.08155 0.00351 -0.00499 59 3S 0.06502 -0.07321 0.11259 -0.11304 0.11943 60 3PX -0.15667 -0.00602 -0.10861 0.03686 -0.07027 61 3PY -0.01206 -0.02626 0.00836 -0.07050 0.05081 62 3PZ 0.17841 0.09861 0.09473 0.04656 0.02209 63 4XX -0.00411 -0.00197 -0.01482 -0.00271 -0.00454 64 4YY -0.00348 0.00091 0.00162 -0.00299 -0.00380 65 4ZZ -0.00100 0.00598 0.00721 -0.00046 -0.00315 66 4XY -0.00707 0.00050 -0.00326 0.00060 0.00354 67 4XZ 0.00027 -0.00121 -0.00156 -0.01157 -0.00504 68 4YZ 0.00295 -0.00121 0.00246 -0.00326 -0.00296 69 9 O 1S -0.00601 0.00585 0.01753 0.01155 -0.00924 70 2S 0.00551 -0.00851 -0.04324 -0.03194 0.01019 71 2PX -0.18526 -0.01518 0.12507 0.01591 -0.06012 72 2PY 0.02645 0.01484 0.01590 0.01249 -0.02741 73 2PZ 0.21654 0.08008 -0.08239 0.00357 -0.00474 74 3S 0.06542 -0.07443 -0.11151 -0.11299 0.12318 75 3PX -0.15570 -0.00438 0.10851 0.03680 -0.06985 76 3PY 0.01169 0.02614 0.00814 0.07042 -0.05182 77 3PZ 0.17742 0.09717 -0.09585 0.04667 0.02254 78 4XX -0.00409 -0.00177 0.01484 -0.00272 -0.00467 79 4YY -0.00348 0.00088 -0.00164 -0.00301 -0.00385 80 4ZZ -0.00108 0.00587 -0.00727 -0.00046 -0.00329 81 4XY 0.00703 -0.00055 -0.00326 -0.00058 -0.00353 82 4XZ 0.00027 -0.00119 0.00157 -0.01156 -0.00509 83 4YZ -0.00292 0.00123 0.00245 0.00326 0.00295 84 10 C 1S -0.01149 0.01402 -0.01552 0.05242 0.00924 85 2S 0.02694 -0.02538 0.03249 -0.07735 -0.00302 86 2PX -0.00680 0.01012 -0.02064 -0.09422 -0.10187 87 2PY 0.00750 -0.01812 -0.02706 0.05159 0.02540 88 2PZ -0.04321 0.02586 -0.05426 -0.08089 0.00531 89 3S 0.03817 -0.12910 0.14469 -0.73846 -0.26552 90 3PX -0.01303 0.01187 -0.05409 -0.18146 -0.21133 91 3PY 0.00252 0.01318 -0.04797 0.19729 0.15853 92 3PZ -0.03383 0.01940 -0.04203 -0.16064 0.07314 93 4XX -0.00177 -0.00653 -0.00239 0.01073 0.00045 94 4YY 0.00258 -0.00564 0.00085 -0.00367 -0.00068 95 4ZZ -0.00275 0.01497 0.00064 0.00226 -0.00185 96 4XY -0.00042 -0.00585 0.00105 -0.00322 -0.00055 97 4XZ 0.00403 -0.01387 0.00255 0.00026 0.00081 98 4YZ 0.00102 -0.00202 0.00228 -0.00682 0.00837 99 11 C 1S -0.01164 0.01421 0.01532 0.05242 0.00915 100 2S 0.02713 -0.02580 -0.03212 -0.07738 -0.00297 101 2PX -0.00802 0.01044 0.02036 -0.09417 -0.10176 102 2PY -0.00762 0.01768 -0.02745 -0.05148 -0.02518 103 2PZ -0.04284 0.02671 0.05400 -0.08104 0.00520 104 3S 0.04011 -0.13074 -0.14293 -0.73824 -0.26384 105 3PX -0.01369 0.01259 0.05364 -0.18146 -0.21120 106 3PY -0.00270 -0.01386 -0.04796 -0.19719 -0.15816 107 3PZ -0.03364 0.02030 0.04190 -0.16147 0.07234 108 4XX -0.00188 -0.00646 0.00249 0.01073 0.00045 109 4YY 0.00252 -0.00566 -0.00078 -0.00369 -0.00065 110 4ZZ -0.00259 0.01493 -0.00087 0.00229 -0.00190 111 4XY 0.00037 0.00589 0.00097 0.00322 0.00054 112 4XZ 0.00382 -0.01389 -0.00233 0.00026 0.00083 113 4YZ -0.00097 0.00203 0.00224 0.00681 -0.00837 114 12 C 1S -0.00484 -0.02867 0.00901 0.02361 -0.04187 115 2S 0.02248 0.05144 -0.04418 -0.04889 0.06228 116 2PX -0.03494 0.29261 -0.00972 -0.00123 0.03360 117 2PY 0.00571 -0.09297 0.01743 -0.07479 0.08544 118 2PZ 0.02435 -0.18148 0.01299 0.00250 -0.01061 119 3S -0.04300 0.21453 0.08429 -0.26277 0.59777 120 3PX -0.01341 0.37255 -0.00403 0.00411 0.12767 121 3PY 0.03909 -0.10328 -0.02627 -0.16917 0.24006 122 3PZ 0.04354 -0.21514 0.03899 0.04858 0.06949 123 4XX -0.01133 0.00030 0.01995 -0.00061 -0.00327 124 4YY 0.00293 -0.00198 -0.00423 0.00824 -0.00911 125 4ZZ 0.00578 -0.00755 -0.01347 -0.00333 0.00294 126 4XY 0.00114 0.00500 -0.00009 0.00253 -0.00057 127 4XZ 0.00522 0.00379 -0.00883 -0.00655 -0.00085 128 4YZ 0.00006 -0.00467 0.00032 -0.00383 -0.00171 129 13 C 1S -0.00190 0.00456 -0.00667 0.02283 -0.02043 130 2S 0.00966 -0.00458 0.01381 -0.05093 0.02310 131 2PX 0.15454 -0.12164 -0.20260 0.03983 -0.07613 132 2PY -0.02353 0.03533 0.00563 -0.03603 0.05722 133 2PZ -0.11389 0.10410 0.15710 0.02658 -0.09758 134 3S 0.02520 -0.03368 -0.00345 -0.24318 0.42069 135 3PX 0.13030 -0.17449 -0.29904 0.08819 -0.15476 136 3PY -0.00780 0.02185 0.06001 -0.06211 0.11741 137 3PZ -0.08480 0.15085 0.16949 0.09435 -0.19312 138 4XX -0.00244 0.01610 -0.00023 -0.00056 0.00122 139 4YY 0.00185 -0.00377 -0.00173 -0.00385 -0.00098 140 4ZZ 0.00265 -0.00943 -0.00068 0.00527 -0.00294 141 4XY -0.00490 0.00822 -0.01080 -0.00494 0.00732 142 4XZ 0.00086 0.00538 -0.00103 0.00229 -0.00122 143 4YZ 0.00548 -0.01368 0.00914 -0.00596 0.00807 144 14 C 1S -0.00200 0.00463 0.00658 0.02285 -0.02047 145 2S 0.01004 -0.00473 -0.01370 -0.05095 0.02322 146 2PX 0.15241 -0.11921 0.20425 0.04002 -0.07631 147 2PY 0.02305 -0.03529 0.00607 0.03599 -0.05704 148 2PZ -0.11117 0.10214 -0.15844 0.02650 -0.09759 149 3S 0.02398 -0.03336 0.00433 -0.24376 0.42100 150 3PX 0.12788 -0.17094 0.30155 0.08837 -0.15539 151 3PY 0.00641 -0.02111 0.06013 0.06186 -0.11735 152 3PZ -0.08326 0.14895 -0.17148 0.09402 -0.19309 153 4XX -0.00260 0.01610 -0.00002 -0.00056 0.00123 154 4YY 0.00191 -0.00378 0.00177 -0.00388 -0.00096 155 4ZZ 0.00273 -0.00939 0.00084 0.00529 -0.00297 156 4XY 0.00502 -0.00838 -0.01069 0.00492 -0.00731 157 4XZ 0.00084 0.00540 0.00095 0.00230 -0.00122 158 4YZ -0.00569 0.01380 0.00895 0.00595 -0.00807 159 15 C 1S -0.00460 -0.02869 -0.00859 0.02362 -0.04190 160 2S 0.02194 0.05191 0.04346 -0.04898 0.06233 161 2PX -0.03919 0.29307 0.00570 -0.00137 0.03395 162 2PY -0.00706 0.09329 0.01612 0.07475 -0.08526 163 2PZ 0.02693 -0.18161 -0.01037 0.00275 -0.01103 164 3S -0.04350 0.21241 -0.08747 -0.26233 0.59818 165 3PX -0.01695 0.37289 -0.00151 0.00383 0.12851 166 3PY -0.03929 0.10292 -0.02785 0.16936 -0.23963 167 3PZ 0.04592 -0.21559 -0.03559 0.04911 0.06906 168 4XX -0.01118 0.00006 -0.01991 -0.00063 -0.00326 169 4YY 0.00296 -0.00192 0.00423 0.00823 -0.00911 170 4ZZ 0.00564 -0.00736 0.01359 -0.00330 0.00292 171 4XY -0.00116 -0.00501 0.00000 -0.00250 0.00054 172 4XZ 0.00524 0.00390 0.00874 -0.00656 -0.00082 173 4YZ -0.00006 0.00468 0.00023 0.00385 0.00171 174 16 H 1S 0.00278 -0.02845 -0.00526 0.03639 0.00734 175 2S 0.02656 -0.04318 -0.00601 0.67007 0.35041 176 17 H 1S -0.01896 0.06091 0.01236 0.01249 -0.01635 177 2S -0.04910 0.20083 0.09659 0.34464 -0.17684 178 18 H 1S 0.01288 -0.01347 -0.01331 0.02887 -0.02889 179 2S 0.00644 -0.05574 -0.01272 0.42865 -0.62116 180 19 H 1S -0.00318 0.02122 -0.01107 0.02991 -0.02736 181 2S -0.00347 0.06202 -0.06806 0.37796 -0.61049 182 20 H 1S -0.00363 0.02139 0.01076 0.02993 -0.02733 183 2S -0.00446 0.06293 0.06697 0.37803 -0.61091 184 21 H 1S 0.01319 -0.01322 0.01339 0.02887 -0.02883 185 2S 0.00734 -0.05534 0.01313 0.42880 -0.62071 186 22 H 1S 0.00165 -0.02825 0.00573 0.03637 0.00737 187 2S 0.02448 -0.04305 0.00702 0.67027 0.34956 188 23 H 1S -0.02033 0.06084 -0.01331 0.01245 -0.01624 189 2S -0.05066 0.19993 -0.09994 0.34449 -0.17620 46 47 48 49 50 V V V V V Eigenvalues -- 0.11913 0.12248 0.12316 0.13517 0.14425 1 1 C 1S 0.00007 0.00038 0.00920 0.05795 0.06461 2 2S 0.00000 -0.00132 -0.04196 -0.09734 -0.09105 3 2PX 0.00035 -0.00212 -0.09012 -0.07808 -0.24175 4 2PY 0.22823 0.34640 -0.00806 -0.00049 0.00020 5 2PZ -0.00003 0.00090 0.03449 0.03547 0.13734 6 3S -0.00117 -0.00434 -0.08842 -0.79209 -0.99120 7 3PX 0.00129 -0.00806 -0.33389 -0.13276 -0.61778 8 3PY 0.62486 0.88979 -0.02048 -0.00132 0.00061 9 3PZ 0.00002 0.00182 0.07159 0.07108 0.31624 10 4XX -0.00001 0.00011 0.00473 0.00394 0.01355 11 4YY -0.00002 0.00002 0.00131 0.00812 -0.00621 12 4ZZ 0.00004 -0.00005 -0.00352 0.00275 0.00523 13 4XY 0.01713 0.01392 -0.00028 -0.00002 0.00000 14 4XZ 0.00004 -0.00010 -0.00444 0.00494 0.00597 15 4YZ 0.01048 0.02308 -0.00056 -0.00002 -0.00002 16 2 C 1S -0.04796 0.00490 0.00403 0.02432 0.04039 17 2S 0.10840 -0.00118 -0.02674 -0.02947 -0.08353 18 2PX -0.06083 0.25442 0.05612 0.06618 -0.11922 19 2PY 0.09216 0.04969 -0.01074 -0.09798 -0.05145 20 2PZ 0.10902 -0.05499 0.08219 0.17950 -0.10533 21 3S 0.37772 -0.13753 -0.06847 -0.53955 -0.47074 22 3PX -0.18670 0.44632 0.13527 0.22666 -0.28762 23 3PY 0.15634 0.23051 -0.04961 -0.24424 -0.21804 24 3PZ -0.02151 -0.06553 0.19388 0.38867 -0.20404 25 4XX -0.00751 0.00229 -0.00630 0.00002 0.00838 26 4YY 0.00149 0.00780 -0.00067 0.00530 -0.01140 27 4ZZ -0.00681 -0.00131 0.00661 0.00095 0.00474 28 4XY 0.00017 0.01171 -0.00463 -0.01084 0.01370 29 4XZ -0.00114 -0.00926 -0.00736 0.00080 0.01368 30 4YZ 0.00259 -0.00044 -0.01330 -0.01507 0.01043 31 3 C 1S 0.04790 -0.00470 0.00465 0.02440 0.04001 32 2S -0.10810 -0.00017 -0.02767 -0.02962 -0.08314 33 2PX 0.06013 -0.25068 0.06982 0.06649 -0.11883 34 2PY 0.09228 0.05003 0.00875 0.09750 0.05140 35 2PZ -0.10935 0.05920 0.07804 0.18000 -0.10649 36 3S -0.37738 0.13431 -0.07821 -0.54101 -0.46304 37 3PX 0.18519 -0.43782 0.15994 0.22826 -0.28798 38 3PY 0.15620 0.23229 0.03819 0.24311 0.21969 39 3PZ 0.02047 0.07569 0.18938 0.39009 -0.20856 40 4XX 0.00754 -0.00258 -0.00612 0.00003 0.00830 41 4YY -0.00150 -0.00781 -0.00032 0.00529 -0.01142 42 4ZZ 0.00676 0.00164 0.00663 0.00099 0.00471 43 4XY 0.00010 0.01200 0.00402 0.01081 -0.01374 44 4XZ 0.00126 0.00887 -0.00782 0.00083 0.01363 45 4YZ 0.00249 0.00022 0.01332 0.01507 -0.01039 46 4 H 1S -0.00003 0.00033 0.01439 0.00763 0.07889 47 2S -0.00101 0.01202 0.46014 0.59993 1.41895 48 5 H 1S 0.00011 -0.00030 -0.01378 0.00903 0.02091 49 2S 0.00167 -0.00200 -0.15948 0.24456 -0.09553 50 6 H 1S -0.04698 -0.03121 0.03885 0.05620 -0.00901 51 2S -0.41396 -0.10912 0.35611 0.94649 0.08728 52 7 H 1S 0.04671 0.03336 0.03752 0.05614 -0.00890 53 2S 0.41195 0.12632 0.35225 0.94809 0.08036 54 8 O 1S -0.04236 -0.06485 0.02010 0.00226 -0.04990 55 2S 0.06961 0.08749 -0.03472 -0.01878 0.07554 56 2PX 0.00164 0.09673 0.07472 0.07928 -0.09366 57 2PY 0.07160 0.08437 -0.05121 0.00001 0.07173 58 2PZ 0.07566 0.04242 0.01029 0.03733 -0.10662 59 3S 0.44770 0.80780 -0.25570 -0.00341 0.59906 60 3PX 0.05097 0.13558 0.12230 0.14078 -0.12569 61 3PY 0.13455 0.21410 -0.11118 -0.02073 0.15282 62 3PZ 0.13524 0.06456 0.01332 0.05100 -0.19910 63 4XX -0.02423 -0.02266 0.00626 -0.00584 -0.02162 64 4YY -0.00313 -0.01306 0.00031 -0.00292 -0.01112 65 4ZZ -0.01343 -0.03590 0.00662 -0.00760 -0.01768 66 4XY 0.00080 -0.00045 -0.00393 -0.00724 -0.00875 67 4XZ -0.00907 -0.00795 -0.00522 -0.00310 -0.00241 68 4YZ 0.00293 0.00186 0.00255 -0.00064 0.00284 69 9 O 1S 0.04216 0.06583 0.01708 0.00208 -0.04978 70 2S -0.06930 -0.08926 -0.03072 -0.01859 0.07540 71 2PX -0.00222 -0.09244 0.07972 0.07952 -0.09373 72 2PY 0.07117 0.08683 0.04733 -0.00019 -0.07180 73 2PZ -0.07569 -0.04130 0.01187 0.03772 -0.10749 74 3S -0.44509 -0.82012 -0.21735 -0.00083 0.59721 75 3PX -0.05193 -0.12856 0.12894 0.14107 -0.12556 76 3PY 0.13368 0.21941 0.10105 0.01996 -0.15222 77 3PZ -0.13517 -0.06269 0.01553 0.05146 -0.20034 78 4XX 0.02416 0.02296 0.00529 -0.00592 -0.02159 79 4YY 0.00310 0.01305 -0.00033 -0.00298 -0.01106 80 4ZZ 0.01335 0.03619 0.00486 -0.00768 -0.01767 81 4XY 0.00076 -0.00027 0.00396 0.00726 0.00873 82 4XZ 0.00910 0.00767 -0.00554 -0.00309 -0.00243 83 4YZ 0.00293 0.00171 -0.00262 0.00064 -0.00281 84 10 C 1S -0.00833 -0.02031 0.01920 -0.03949 -0.00572 85 2S 0.00754 0.00450 -0.01727 0.04344 0.00163 86 2PX 0.04465 0.02916 0.11870 -0.11356 0.09459 87 2PY 0.05803 -0.05227 0.02754 -0.06765 -0.01970 88 2PZ 0.02656 0.00819 -0.14070 0.08803 0.01783 89 3S 0.13223 0.43648 -0.41156 0.70426 0.14864 90 3PX 0.14755 0.09349 0.33962 -0.30810 0.28165 91 3PY 0.15395 -0.09677 0.14076 -0.19245 -0.03900 92 3PZ 0.04846 -0.02160 -0.36363 0.20475 0.03966 93 4XX -0.00363 0.00012 0.00590 -0.00340 -0.00487 94 4YY -0.00717 0.00135 0.00088 -0.00205 -0.00166 95 4ZZ 0.00924 -0.00881 -0.00193 -0.00286 0.00395 96 4XY -0.00512 0.00150 0.01135 -0.00253 0.00577 97 4XZ -0.00811 0.00707 -0.01301 -0.00043 0.00028 98 4YZ -0.00191 0.00057 -0.00401 0.00403 0.00053 99 11 C 1S 0.00814 0.02128 0.01820 -0.03960 -0.00557 100 2S -0.00731 -0.00535 -0.01702 0.04337 0.00184 101 2PX -0.04586 -0.02365 0.11986 -0.11331 0.09413 102 2PY 0.05829 -0.05358 -0.02420 0.06767 0.01867 103 2PZ -0.02553 -0.01527 -0.14028 0.08827 0.01725 104 3S -0.12887 -0.45742 -0.39003 0.70748 0.14354 105 3PX -0.15078 -0.07763 0.34356 -0.30743 0.28017 106 3PY 0.15515 -0.10432 -0.13345 0.19156 0.03936 107 3PZ -0.04541 0.00348 -0.36424 0.20442 0.03900 108 4XX 0.00356 0.00020 0.00594 -0.00342 -0.00479 109 4YY 0.00719 -0.00132 0.00100 -0.00205 -0.00174 110 4ZZ -0.00924 0.00869 -0.00245 -0.00288 0.00402 111 4XY -0.00504 0.00094 -0.01143 0.00253 -0.00577 112 4XZ 0.00822 -0.00774 -0.01258 -0.00044 0.00029 113 4YZ -0.00192 0.00071 0.00397 -0.00403 -0.00053 114 12 C 1S 0.01244 -0.01046 0.00443 -0.00809 -0.00981 115 2S -0.02186 0.01801 -0.01768 0.02453 0.01433 116 2PX -0.20663 0.13054 -0.04879 0.02653 0.03290 117 2PY 0.06465 -0.07325 0.06589 0.02555 -0.00370 118 2PZ 0.09838 -0.06819 -0.01900 -0.02588 0.01747 119 3S -0.13152 0.09331 -0.00873 0.04324 0.13855 120 3PX -0.26551 0.25540 -0.08617 0.11189 -0.05496 121 3PY 0.13925 -0.20937 0.14332 0.09538 0.01589 122 3PZ 0.14772 -0.00857 0.04966 -0.18983 -0.00169 123 4XX -0.00752 0.00144 0.00514 -0.00037 -0.00385 124 4YY -0.00255 0.00248 -0.00870 -0.00710 0.00508 125 4ZZ 0.01375 -0.00785 0.00183 0.00655 -0.00244 126 4XY -0.00781 0.00690 -0.01079 0.00572 -0.00281 127 4XZ -0.00244 0.00440 0.00474 0.00070 0.00044 128 4YZ 0.00723 -0.00383 -0.00063 -0.00433 0.00344 129 13 C 1S 0.01484 -0.01441 -0.03503 -0.01152 0.01737 130 2S -0.02949 0.03856 0.05188 0.02269 -0.04611 131 2PX 0.20631 -0.06558 -0.03561 -0.04262 -0.01068 132 2PY 0.01521 -0.01072 0.05028 0.01773 -0.02944 133 2PZ -0.17801 0.06288 -0.10547 0.00495 0.07815 134 3S -0.08592 0.09186 0.54632 0.13801 -0.28907 135 3PX 0.36961 -0.17612 -0.08989 -0.06061 0.04144 136 3PY -0.00998 0.04143 0.19780 0.03479 -0.12798 137 3PZ -0.25830 0.08862 -0.21527 -0.02198 0.10679 138 4XX -0.00907 0.00546 -0.00689 -0.00169 0.00609 139 4YY 0.00702 -0.00479 0.00466 0.00140 -0.00427 140 4ZZ 0.00671 -0.00234 -0.00533 -0.00082 -0.00407 141 4XY 0.00975 -0.00293 0.00617 0.00813 -0.00193 142 4XZ -0.00163 0.00391 -0.00401 -0.00211 -0.00252 143 4YZ -0.00500 0.00094 0.00974 -0.00139 -0.00318 144 14 C 1S -0.01459 0.01244 -0.03584 -0.01151 0.01713 145 2S 0.02909 -0.03558 0.05400 0.02272 -0.04575 146 2PX -0.20623 0.06327 -0.04064 -0.04241 -0.01117 147 2PY 0.01547 -0.01361 -0.04935 -0.01755 0.02853 148 2PZ 0.17868 -0.06871 -0.10087 0.00501 0.07736 149 3S 0.08231 -0.06116 0.55174 0.13652 -0.28257 150 3PX -0.36920 0.17035 -0.10186 -0.06037 0.03935 151 3PY -0.00870 0.03049 -0.19896 -0.03556 0.12883 152 3PZ 0.25937 -0.10036 -0.20869 -0.02203 0.10423 153 4XX 0.00913 -0.00581 -0.00653 -0.00171 0.00608 154 4YY -0.00706 0.00503 0.00440 0.00138 -0.00417 155 4ZZ -0.00667 0.00204 -0.00551 -0.00080 -0.00411 156 4XY 0.00975 -0.00327 -0.00592 -0.00813 0.00192 157 4XZ 0.00166 -0.00411 -0.00380 -0.00212 -0.00251 158 4YZ -0.00494 0.00041 -0.00980 0.00140 0.00319 159 15 C 1S -0.01239 0.01037 0.00370 -0.00794 -0.01030 160 2S 0.02188 -0.01839 -0.01640 0.02424 0.01506 161 2PX 0.20674 -0.13243 -0.04037 0.02631 0.03341 162 2PY 0.06504 -0.07693 -0.06156 -0.02492 0.00118 163 2PZ -0.09808 0.06677 -0.02334 -0.02578 0.01716 164 3S 0.13104 -0.08970 -0.00226 0.04114 0.14800 165 3PX 0.26597 -0.25821 -0.07066 0.11180 -0.05414 166 3PY 0.14020 -0.21754 -0.13206 -0.09251 -0.02339 167 3PZ -0.14773 0.01050 0.04788 -0.18943 -0.00202 168 4XX 0.00750 -0.00119 0.00526 -0.00037 -0.00389 169 4YY 0.00259 -0.00299 -0.00857 -0.00710 0.00506 170 4ZZ -0.01372 0.00794 0.00131 0.00659 -0.00246 171 4XY -0.00791 0.00742 0.01034 -0.00576 0.00284 172 4XZ 0.00239 -0.00412 0.00498 0.00069 0.00052 173 4YZ 0.00726 -0.00379 0.00086 0.00432 -0.00348 174 16 H 1S -0.02391 0.01327 -0.03296 0.00357 -0.02971 175 2S -0.18779 -0.24566 -0.17980 -0.04864 -0.45406 176 17 H 1S -0.04467 0.04016 0.06229 -0.02403 0.01625 177 2S -0.19745 0.23084 0.87638 -0.81910 0.17608 178 18 H 1S -0.01958 0.01640 -0.02700 -0.02472 0.01526 179 2S -0.09579 0.19238 -0.20271 -0.22289 -0.04624 180 19 H 1S 0.01570 0.00502 -0.05063 -0.02521 0.00287 181 2S 0.04457 -0.06708 -0.70811 -0.19478 0.35844 182 20 H 1S -0.01540 -0.00776 -0.05038 -0.02522 0.00281 183 2S -0.04027 0.02716 -0.71103 -0.19418 0.35216 184 21 H 1S 0.01978 -0.01801 -0.02599 -0.02465 0.01495 185 2S 0.09721 -0.20638 -0.19286 -0.21904 -0.05979 186 22 H 1S 0.02416 -0.01489 -0.03205 0.00350 -0.02950 187 2S 0.18991 0.23790 -0.19105 -0.05046 -0.45017 188 23 H 1S 0.04413 -0.03699 0.06460 -0.02407 0.01626 189 2S 0.18960 -0.18760 0.88851 -0.81897 0.17425 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16394 0.17145 0.17765 0.19270 1 1 C 1S -0.00033 -0.01528 0.03925 0.00003 -0.00006 2 2S 0.00044 0.02415 -0.06071 -0.00005 0.00005 3 2PX 0.00114 -0.32146 0.16682 0.00006 0.00012 4 2PY 0.00269 0.00017 0.00003 0.14837 0.09944 5 2PZ -0.00080 0.03860 -0.04029 0.00026 -0.00007 6 3S 0.00493 -0.02675 -0.49153 -0.00024 0.00093 7 3PX 0.00297 -0.87059 0.49190 0.00017 0.00011 8 3PY 0.00452 0.00049 -0.00018 0.27938 0.20307 9 3PZ -0.00201 0.03082 -0.04348 0.00050 -0.00054 10 4XX -0.00007 0.00020 -0.00486 0.00001 0.00001 11 4YY 0.00005 0.00357 0.01187 -0.00002 -0.00002 12 4ZZ -0.00004 -0.00502 -0.00248 0.00001 0.00001 13 4XY -0.00082 0.00003 0.00000 0.01056 0.00499 14 4XZ -0.00004 -0.01428 0.00539 0.00002 0.00000 15 4YZ -0.00494 0.00001 0.00001 0.00687 -0.00108 16 2 C 1S 0.03232 -0.05604 -0.00414 0.01471 0.06498 17 2S -0.03664 0.09076 0.02000 -0.01509 -0.09286 18 2PX -0.05841 0.06286 0.05484 0.02271 -0.02907 19 2PY -0.01591 0.12477 0.02487 0.03163 -0.01178 20 2PZ 0.13382 0.01325 0.08434 0.07698 0.20256 21 3S -0.64011 0.90720 -0.10914 -0.25944 -1.08734 22 3PX 0.00812 0.24320 0.12463 0.14306 0.17522 23 3PY 0.04466 0.44203 -0.09552 -0.02111 -0.01215 24 3PZ 0.45952 0.03622 0.16467 0.30108 0.68652 25 4XX 0.00602 -0.00893 -0.00391 0.00027 0.00874 26 4YY 0.00416 0.00894 -0.00007 0.01065 0.01361 27 4ZZ -0.00080 -0.00116 0.00301 -0.00264 -0.00176 28 4XY -0.00238 -0.00445 -0.00852 0.00278 -0.00028 29 4XZ 0.00451 -0.01416 -0.00531 0.00132 0.00700 30 4YZ 0.00604 -0.01153 -0.00978 0.00387 0.01067 31 3 C 1S -0.03277 -0.05607 -0.00413 -0.01465 -0.06486 32 2S 0.03760 0.09088 0.01994 0.01500 0.09261 33 2PX 0.05973 0.06260 0.05502 -0.02303 0.02854 34 2PY -0.01620 -0.12461 -0.02497 0.03181 -0.01131 35 2PZ -0.13204 0.01280 0.08396 -0.07713 -0.20235 36 3S 0.64490 0.90713 -0.10919 0.25877 1.08543 37 3PX -0.00462 0.24186 0.12488 -0.14403 -0.17641 38 3PY 0.04307 -0.44302 0.09470 -0.02027 -0.01010 39 3PZ -0.45583 0.03488 0.16364 -0.30157 -0.68629 40 4XX -0.00612 -0.00892 -0.00390 -0.00025 -0.00873 41 4YY -0.00404 0.00889 -0.00011 -0.01068 -0.01368 42 4ZZ 0.00076 -0.00111 0.00305 0.00264 0.00180 43 4XY -0.00221 0.00450 0.00854 0.00276 -0.00031 44 4XZ -0.00467 -0.01417 -0.00531 -0.00128 -0.00698 45 4YZ 0.00621 0.01155 0.00978 0.00381 0.01062 46 4 H 1S -0.00044 0.01459 -0.03335 0.00002 0.00001 47 2S -0.00710 1.06634 -0.40306 0.00013 -0.00076 48 5 H 1S -0.00010 -0.02512 -0.00111 0.00002 0.00007 49 2S 0.00092 -0.41305 0.49970 -0.00015 0.00053 50 6 H 1S -0.00134 -0.00532 0.04191 -0.00123 0.01936 51 2S 0.66036 -0.65930 0.32116 0.36232 1.14882 52 7 H 1S 0.00146 -0.00539 0.04187 0.00112 -0.01956 53 2S -0.65931 -0.66064 0.32004 -0.36268 -1.14725 54 8 O 1S -0.00127 0.05752 -0.00664 -0.01649 -0.01099 55 2S -0.00143 -0.07983 0.00188 0.00474 0.00176 56 2PX -0.01457 0.12680 0.05156 0.04741 0.02927 57 2PY -0.03364 -0.10929 0.03786 0.04573 -0.01514 58 2PZ 0.05402 0.05948 0.08775 0.00962 0.07335 59 3S 0.04694 -0.76924 0.12894 0.29274 0.22682 60 3PX -0.04324 0.28564 0.07357 0.02545 -0.00351 61 3PY -0.00909 -0.23058 0.10383 0.08202 0.04520 62 3PZ 0.07139 0.10971 0.13204 0.04098 0.11060 63 4XX -0.00029 0.01873 0.00121 -0.01402 -0.00845 64 4YY -0.00362 0.01338 -0.00495 -0.00846 -0.00865 65 4ZZ 0.00389 0.02486 -0.00495 -0.00874 0.00013 66 4XY -0.00254 0.00366 -0.00286 -0.00136 -0.00432 67 4XZ 0.00419 -0.00496 0.00567 -0.00709 0.00277 68 4YZ 0.00051 0.00849 -0.00259 -0.00567 -0.00326 69 9 O 1S 0.00190 0.05758 -0.00665 0.01638 0.01095 70 2S 0.00042 -0.07982 0.00192 -0.00459 -0.00172 71 2PX 0.01583 0.12680 0.05162 -0.04757 -0.02964 72 2PY -0.03260 0.10928 -0.03797 0.04548 -0.01491 73 2PZ -0.05271 0.05963 0.08773 -0.00978 -0.07362 74 3S -0.05449 -0.77024 0.12895 -0.29126 -0.22637 75 3PX 0.04507 0.28574 0.07379 -0.02581 0.00272 76 3PY -0.00687 0.23068 -0.10409 0.08155 0.04567 77 3PZ -0.06901 0.10999 0.13185 -0.04128 -0.11112 78 4XX 0.00053 0.01878 0.00123 0.01398 0.00844 79 4YY 0.00375 0.01343 -0.00496 0.00845 0.00864 80 4ZZ -0.00368 0.02487 -0.00495 0.00869 -0.00015 81 4XY -0.00262 -0.00366 0.00284 -0.00136 -0.00432 82 4XZ -0.00418 -0.00495 0.00569 0.00708 -0.00280 83 4YZ 0.00055 -0.00852 0.00258 -0.00566 -0.00324 84 10 C 1S -0.00355 -0.00209 0.03769 0.11463 -0.00888 85 2S -0.02166 -0.01221 -0.03730 -0.09200 -0.00017 86 2PX 0.03175 -0.01434 0.09152 -0.00520 0.01478 87 2PY -0.07354 -0.00876 0.04081 -0.04677 0.09710 88 2PZ 0.05415 0.08217 0.06539 -0.10620 0.01355 89 3S 0.25133 0.12544 -0.62906 -2.23034 0.21192 90 3PX 0.11445 0.05131 0.31224 0.07369 0.16605 91 3PY 0.05544 -0.03146 0.28533 -0.46132 0.31934 92 3PZ 0.09351 0.16387 0.27452 -0.21989 -0.05643 93 4XX -0.00715 0.00076 -0.00268 0.00209 0.00103 94 4YY 0.00724 -0.00272 -0.00302 0.01887 -0.00931 95 4ZZ -0.00478 -0.00093 0.01232 0.00190 0.00650 96 4XY -0.00054 0.00303 0.01178 -0.00046 -0.00075 97 4XZ -0.00385 -0.00085 0.00569 -0.00039 0.00393 98 4YZ 0.00038 0.00452 0.01438 0.00167 -0.00250 99 11 C 1S 0.00347 -0.00218 0.03755 -0.11466 0.00881 100 2S 0.02176 -0.01209 -0.03715 0.09206 0.00020 101 2PX -0.03330 -0.01436 0.09140 0.00506 -0.01489 102 2PY -0.07342 0.00889 -0.04078 -0.04693 0.09729 103 2PZ -0.05398 0.08234 0.06560 0.10589 -0.01333 104 3S -0.24988 0.12676 -0.62638 2.23063 -0.21032 105 3PX -0.11869 0.05121 0.31165 -0.07424 -0.16639 106 3PY 0.05608 0.03166 -0.28565 -0.46138 0.31975 107 3PZ -0.09286 0.16485 0.27514 0.21853 0.05667 108 4XX 0.00717 0.00075 -0.00270 -0.00209 -0.00103 109 4YY -0.00723 -0.00270 -0.00298 -0.01886 0.00931 110 4ZZ 0.00474 -0.00097 0.01228 -0.00191 -0.00651 111 4XY -0.00049 -0.00303 -0.01179 -0.00045 -0.00073 112 4XZ 0.00385 -0.00086 0.00565 0.00039 -0.00395 113 4YZ 0.00035 -0.00452 -0.01441 0.00166 -0.00247 114 12 C 1S 0.04509 -0.01273 -0.08274 -0.00561 0.01580 115 2S -0.06349 0.01527 0.09993 0.03013 -0.05217 116 2PX -0.07430 -0.05086 -0.02191 -0.03489 -0.00206 117 2PY -0.20025 0.00311 0.07371 0.05774 0.07588 118 2PZ 0.04210 0.03333 0.10847 -0.03267 0.03258 119 3S -0.86700 0.25173 1.44142 -0.00876 0.00337 120 3PX -0.12905 -0.09763 -0.09389 -0.07783 0.09269 121 3PY -0.60190 -0.06291 0.25390 0.33160 0.02707 122 3PZ 0.00796 0.04841 0.22304 -0.36962 0.04439 123 4XX 0.00491 0.00115 -0.00527 0.00107 0.00507 124 4YY 0.00185 0.00039 -0.00066 0.00270 -0.01114 125 4ZZ 0.00172 -0.00448 -0.01046 -0.00258 0.00738 126 4XY 0.00125 0.00341 -0.00076 -0.00455 0.00472 127 4XZ -0.00652 -0.00017 -0.00083 -0.00032 0.00377 128 4YZ -0.00444 0.00439 0.00510 -0.01351 0.00336 129 13 C 1S 0.02416 0.01338 0.03542 0.04221 -0.05798 130 2S -0.03762 0.03160 -0.03291 -0.06376 0.07422 131 2PX 0.06625 0.07766 0.04046 -0.02969 -0.07378 132 2PY -0.06660 -0.04452 -0.08609 0.01242 0.06320 133 2PZ 0.06084 0.00032 0.03375 0.05980 -0.06870 134 3S -0.58757 -0.40538 -0.73735 -0.58758 0.87223 135 3PX 0.25288 0.05549 0.05149 0.06324 -0.24361 136 3PY 0.06313 -0.14029 -0.35770 -0.05280 0.20211 137 3PZ 0.23302 0.02381 0.02614 0.27853 -0.43086 138 4XX 0.00004 -0.00264 -0.00020 -0.00112 -0.00857 139 4YY -0.00803 0.00633 -0.00048 0.01159 -0.00477 140 4ZZ 0.00485 0.00783 0.00685 -0.00001 -0.00219 141 4XY 0.00076 -0.00554 -0.00138 -0.00027 -0.00197 142 4XZ -0.00003 0.00676 0.00325 -0.00108 -0.00454 143 4YZ 0.00102 0.00217 0.00821 0.00325 -0.00261 144 14 C 1S -0.02434 0.01343 0.03539 -0.04227 0.05794 145 2S 0.03818 0.03148 -0.03288 0.06381 -0.07421 146 2PX -0.06619 0.07773 0.04047 0.02958 0.07375 147 2PY -0.06671 0.04464 0.08612 0.01230 0.06297 148 2PZ -0.06170 0.00055 0.03387 -0.05974 0.06887 149 3S 0.59008 -0.40562 -0.73645 0.58891 -0.87157 150 3PX -0.25337 0.05616 0.05167 -0.06330 0.24396 151 3PY 0.06248 0.14062 0.35783 -0.05299 0.20117 152 3PZ -0.23388 0.02498 0.02674 -0.27866 0.43128 153 4XX -0.00010 -0.00261 -0.00018 0.00112 0.00856 154 4YY 0.00808 0.00631 -0.00049 -0.01160 0.00478 155 4ZZ -0.00481 0.00782 0.00683 0.00001 0.00217 156 4XY 0.00075 0.00554 0.00138 -0.00029 -0.00199 157 4XZ 0.00007 0.00677 0.00325 0.00108 0.00453 158 4YZ 0.00102 -0.00218 -0.00822 0.00325 -0.00261 159 15 C 1S -0.04497 -0.01270 -0.08279 0.00574 -0.01575 160 2S 0.06339 0.01535 0.10005 -0.03034 0.05211 161 2PX 0.07378 -0.05069 -0.02160 0.03493 0.00222 162 2PY -0.20026 -0.00272 -0.07369 0.05771 0.07587 163 2PZ -0.04265 0.03326 0.10824 0.03264 -0.03257 164 3S 0.86508 0.25033 1.44169 0.00668 -0.00433 165 3PX 0.12939 -0.09730 -0.09321 0.07827 -0.09250 166 3PY -0.60163 0.06319 -0.25378 0.33121 0.02666 167 3PZ -0.00977 0.04845 0.22270 0.37000 -0.04488 168 4XX -0.00485 0.00114 -0.00528 -0.00107 -0.00505 169 4YY -0.00189 0.00044 -0.00064 -0.00264 0.01113 170 4ZZ -0.00169 -0.00449 -0.01048 0.00255 -0.00737 171 4XY 0.00118 -0.00340 0.00075 -0.00455 0.00476 172 4XZ 0.00651 -0.00020 -0.00084 0.00031 -0.00377 173 4YZ -0.00440 -0.00438 -0.00510 -0.01351 0.00340 174 16 H 1S -0.02058 -0.01302 -0.03986 0.00295 0.00956 175 2S -0.25752 -0.16251 -0.16883 0.67503 0.00780 176 17 H 1S -0.00965 -0.00346 -0.00525 -0.00690 -0.01234 177 2S 0.06998 -0.20872 0.31115 -0.87857 -0.19396 178 18 H 1S 0.02109 0.00169 -0.02366 0.01788 -0.04066 179 2S 1.13277 -0.02866 -0.85886 -0.32406 -0.14200 180 19 H 1S 0.00643 0.03751 0.01574 0.00138 -0.04625 181 2S 0.58962 0.33032 0.60706 0.47215 -1.01086 182 20 H 1S -0.00644 0.03755 0.01576 -0.00140 0.04621 183 2S -0.59307 0.33177 0.60688 -0.47310 1.01056 184 21 H 1S -0.02125 0.00176 -0.02368 -0.01784 0.04067 185 2S -1.13223 -0.02733 -0.85860 0.32529 0.14171 186 22 H 1S 0.02087 -0.01306 -0.03992 -0.00284 -0.00960 187 2S 0.26227 -0.16372 -0.17009 -0.67474 -0.00804 188 23 H 1S 0.00938 -0.00342 -0.00525 0.00687 0.01239 189 2S -0.07562 -0.20732 0.31290 0.87881 0.19298 56 57 58 59 60 V V V V V Eigenvalues -- 0.19776 0.20300 0.22884 0.23612 0.24271 1 1 C 1S -0.13286 0.00000 0.00656 0.00003 0.01032 2 2S 0.21012 0.00001 0.02144 -0.00017 -0.03314 3 2PX -0.15670 -0.00004 -0.02961 0.00025 0.03793 4 2PY 0.00022 0.00204 0.00044 0.12168 -0.00030 5 2PZ -0.15331 -0.00004 -0.33548 0.00028 -0.14426 6 3S 1.81179 -0.00014 -0.42547 0.00007 -0.21278 7 3PX -0.64736 -0.00004 0.08707 0.00020 0.07318 8 3PY 0.00125 -0.15176 0.00103 0.09335 0.00025 9 3PZ -0.60684 -0.00013 -0.96106 0.00068 -0.35118 10 4XX 0.01717 0.00000 -0.00421 0.00000 -0.00519 11 4YY -0.03106 0.00000 -0.00886 -0.00001 -0.00537 12 4ZZ 0.00856 0.00001 0.02076 -0.00001 0.00603 13 4XY 0.00002 0.00318 0.00002 0.01284 -0.00004 14 4XZ -0.02413 0.00000 -0.00910 0.00001 -0.00452 15 4YZ -0.00002 0.00102 -0.00002 0.00586 -0.00002 16 2 C 1S 0.04172 -0.03036 -0.00036 -0.00398 -0.01075 17 2S -0.08453 0.07265 -0.02225 0.00836 0.01291 18 2PX -0.05166 0.00319 -0.02238 0.02251 -0.00388 19 2PY -0.12662 0.03613 -0.00688 0.02662 0.02174 20 2PZ -0.00546 -0.08508 -0.00855 0.03438 -0.02715 21 3S -0.53832 0.21760 0.07312 -0.01494 0.18169 22 3PX -0.08834 -0.10852 0.04762 -0.00943 -0.02879 23 3PY -0.20078 0.38306 0.05316 0.08080 0.06288 24 3PZ -0.03377 -0.37400 0.00281 0.06896 -0.00138 25 4XX 0.00132 -0.00559 -0.00474 -0.00671 -0.00380 26 4YY 0.00333 -0.00681 0.00172 0.00168 0.00110 27 4ZZ 0.00174 0.00095 0.00023 0.00122 0.00003 28 4XY 0.01155 0.00105 0.00285 0.00372 -0.00427 29 4XZ -0.00064 -0.00172 -0.00252 -0.00324 0.00118 30 4YZ 0.01107 -0.00491 0.00438 0.00104 0.00160 31 3 C 1S 0.04184 0.03038 -0.00030 0.00393 -0.01075 32 2S -0.08475 -0.07268 -0.02236 -0.00830 0.01297 33 2PX -0.05177 -0.00301 -0.02257 -0.02248 -0.00377 34 2PY 0.12669 0.03618 0.00702 0.02652 -0.02179 35 2PZ -0.00506 0.08503 -0.00851 -0.03456 -0.02688 36 3S -0.54029 -0.21773 0.07221 0.01611 0.18110 37 3PX -0.08819 0.10886 0.04726 0.00870 -0.02829 38 3PY 0.20037 0.38232 -0.05296 0.08056 -0.06329 39 3PZ -0.03313 0.37460 0.00279 -0.06901 -0.00054 40 4XX 0.00132 0.00559 -0.00472 0.00672 -0.00383 41 4YY 0.00336 0.00684 0.00173 -0.00171 0.00112 42 4ZZ 0.00171 -0.00098 0.00021 -0.00121 0.00002 43 4XY -0.01155 0.00104 -0.00282 0.00373 0.00424 44 4XZ -0.00066 0.00173 -0.00251 0.00327 0.00117 45 4YZ -0.01108 -0.00489 -0.00438 0.00102 -0.00162 46 4 H 1S 0.05444 0.00000 -0.02907 0.00001 -0.01533 47 2S -0.30212 0.00010 -0.22097 -0.00014 -0.13140 48 5 H 1S 0.02870 0.00002 0.11746 -0.00008 0.04423 49 2S -0.41114 0.00006 1.47401 -0.00065 0.62370 50 6 H 1S -0.03844 -0.01574 -0.00971 -0.00107 0.00207 51 2S 0.39747 -0.72258 -0.02378 0.03144 -0.19483 52 7 H 1S -0.03841 0.01579 -0.00972 0.00110 0.00210 53 2S 0.39866 0.72279 -0.02322 -0.03286 -0.19381 54 8 O 1S 0.03749 0.00430 0.01617 -0.00886 0.00528 55 2S -0.03952 0.00493 -0.01842 0.01048 -0.01020 56 2PX -0.15562 -0.01291 -0.08250 0.02245 -0.00957 57 2PY -0.22863 0.01105 -0.09695 0.05055 -0.03001 58 2PZ -0.14143 -0.05271 0.06609 -0.01952 0.02161 59 3S -0.57356 -0.12547 -0.25925 0.10904 -0.07857 60 3PX -0.29280 -0.01057 -0.10263 0.00081 -0.00978 61 3PY -0.48955 -0.05529 -0.16642 0.03426 -0.03130 62 3PZ -0.27082 -0.08393 0.09295 0.00122 0.04699 63 4XX 0.01430 0.00335 0.00694 -0.01040 0.00304 64 4YY 0.01411 0.00251 0.01072 -0.00271 0.00063 65 4ZZ 0.01611 0.00484 -0.00058 -0.00184 -0.00039 66 4XY 0.00570 0.00008 0.00764 -0.00085 0.00252 67 4XZ -0.01376 -0.00552 -0.00622 -0.00775 -0.00277 68 4YZ 0.00571 -0.00204 0.00121 -0.00676 -0.00215 69 9 O 1S 0.03757 -0.00430 0.01623 0.00882 0.00523 70 2S -0.03959 -0.00495 -0.01849 -0.01045 -0.01015 71 2PX -0.15563 0.01289 -0.08245 -0.02221 -0.00942 72 2PY 0.22908 0.01096 0.09700 0.05023 0.02972 73 2PZ -0.14096 0.05270 0.06641 0.01942 0.02145 74 3S -0.57467 0.12537 -0.25996 -0.10831 -0.07779 75 3PX -0.29287 0.01056 -0.10248 -0.00057 -0.00993 76 3PY 0.49049 -0.05535 0.16647 0.03370 0.03101 77 3PZ -0.26999 0.08387 0.09341 -0.00130 0.04690 78 4XX 0.01434 -0.00337 0.00697 0.01038 0.00298 79 4YY 0.01414 -0.00249 0.01074 0.00268 0.00059 80 4ZZ 0.01615 -0.00485 -0.00056 0.00182 -0.00039 81 4XY -0.00566 0.00007 -0.00763 -0.00085 -0.00249 82 4XZ -0.01376 0.00552 -0.00622 0.00774 -0.00283 83 4YZ -0.00570 -0.00203 -0.00120 -0.00674 0.00221 84 10 C 1S 0.01306 0.06055 -0.03022 0.01370 -0.06139 85 2S -0.02083 -0.09495 0.05552 -0.02946 0.05120 86 2PX -0.03120 0.01281 0.10541 -0.29936 0.01903 87 2PY 0.00823 0.00093 -0.06499 0.01525 -0.07131 88 2PZ 0.03355 -0.03291 0.07405 0.13077 -0.09950 89 3S -0.24328 -0.66923 0.47516 -0.11943 1.28286 90 3PX -0.06010 -0.05738 0.48262 -1.18961 -0.08824 91 3PY 0.14176 0.13816 -0.19355 0.13260 -0.33259 92 3PZ 0.06371 -0.24722 0.33189 0.49589 -0.81907 93 4XX 0.00236 0.00182 -0.01520 -0.00171 0.01027 94 4YY -0.00335 0.01049 0.00251 0.00077 0.00196 95 4ZZ 0.00078 0.00520 0.00886 0.00314 -0.02402 96 4XY 0.00133 0.00160 0.01775 0.00758 0.00049 97 4XZ 0.00082 0.00284 -0.00775 0.00143 -0.01389 98 4YZ 0.00610 0.00323 0.00288 -0.00411 -0.01216 99 11 C 1S 0.01301 -0.06056 -0.03027 -0.01385 -0.06152 100 2S -0.02078 0.09495 0.05559 0.02944 0.05130 101 2PX -0.03118 -0.01287 0.10620 0.29931 0.01774 102 2PY -0.00840 0.00087 0.06477 0.01541 0.07036 103 2PZ 0.03355 0.03292 0.07407 -0.13092 -0.09940 104 3S -0.24220 0.66940 0.47587 0.12316 1.28511 105 3PX -0.06006 0.05697 0.48559 1.18820 -0.09244 106 3PY -0.14257 0.13781 0.19292 0.13348 0.32882 107 3PZ 0.06351 0.24754 0.33169 -0.49917 -0.81884 108 4XX 0.00236 -0.00183 -0.01519 0.00182 0.01035 109 4YY -0.00335 -0.01050 0.00252 -0.00078 0.00184 110 4ZZ 0.00078 -0.00519 0.00883 -0.00329 -0.02399 111 4XY -0.00133 0.00160 -0.01771 0.00763 -0.00050 112 4XZ 0.00080 -0.00284 -0.00781 -0.00146 -0.01384 113 4YZ -0.00611 0.00323 -0.00289 -0.00409 0.01220 114 12 C 1S -0.03049 0.05349 0.01369 0.01877 0.04414 115 2S 0.04322 -0.08633 -0.01765 -0.04384 -0.05047 116 2PX 0.01099 -0.00093 0.00248 -0.02465 -0.03676 117 2PY 0.05150 -0.10990 -0.09718 0.00709 0.18704 118 2PZ 0.01424 -0.00166 0.07668 -0.01003 -0.19018 119 3S 0.45771 -0.53133 -0.24812 -0.23644 -0.78700 120 3PX 0.11791 -0.07129 0.00337 -0.38235 -0.21625 121 3PY 0.24785 -0.72533 -0.46707 -0.08906 0.92384 122 3PZ 0.08146 0.08479 0.24976 -0.03641 -0.84014 123 4XX -0.00320 -0.00112 0.00295 0.00542 0.00219 124 4YY -0.00204 0.00460 -0.00281 -0.00545 -0.00019 125 4ZZ -0.00169 0.00895 0.00263 0.00163 0.00440 126 4XY 0.00205 0.00611 -0.00357 -0.01082 -0.00140 127 4XZ -0.00275 0.00723 0.00846 0.01198 0.00156 128 4YZ -0.00098 0.00098 0.00726 0.00209 -0.00516 129 13 C 1S 0.00902 -0.05859 -0.01510 0.01036 0.00709 130 2S -0.03625 0.13599 0.05886 -0.00303 0.00082 131 2PX -0.01189 -0.02099 0.00030 0.04993 0.06842 132 2PY -0.01278 0.01857 0.02978 0.05770 -0.09831 133 2PZ 0.02816 -0.07634 0.02526 -0.01988 0.09146 134 3S -0.05656 0.42293 0.20883 -0.49254 -0.42205 135 3PX 0.04440 -0.39512 -0.02984 0.03122 0.24324 136 3PY -0.08909 0.34030 0.20700 0.27229 -0.33953 137 3PZ 0.06056 -0.60380 -0.09290 -0.10057 0.42453 138 4XX 0.00060 0.00135 0.00293 -0.00346 -0.00450 139 4YY -0.00387 -0.01272 0.00468 0.00662 0.01298 140 4ZZ 0.00042 0.00279 -0.00176 -0.00603 -0.00897 141 4XY 0.00419 -0.00327 -0.00698 0.00149 0.00908 142 4XZ -0.00137 0.00015 0.00310 -0.00592 -0.01241 143 4YZ 0.00224 -0.00692 -0.00326 -0.00122 -0.00230 144 14 C 1S 0.00896 0.05859 -0.01518 -0.01032 0.00710 145 2S -0.03615 -0.13602 0.05893 0.00280 0.00090 146 2PX -0.01197 0.02090 0.00012 -0.04943 0.06894 147 2PY 0.01272 0.01842 -0.02963 0.05817 0.09789 148 2PZ 0.02810 0.07638 0.02529 0.02033 0.09195 149 3S -0.05620 -0.42258 0.21126 0.49106 -0.42391 150 3PX 0.04379 0.39520 -0.02981 -0.02958 0.24451 151 3PY 0.08860 0.33893 -0.20618 0.27390 0.33842 152 3PZ 0.05991 0.60433 -0.09299 0.10363 0.42587 153 4XX 0.00058 -0.00134 0.00294 0.00343 -0.00451 154 4YY -0.00388 0.01274 0.00463 -0.00660 0.01302 155 4ZZ 0.00042 -0.00282 -0.00172 0.00598 -0.00901 156 4XY -0.00419 -0.00326 0.00699 0.00143 -0.00905 157 4XZ -0.00140 -0.00016 0.00313 0.00585 -0.01243 158 4YZ -0.00224 -0.00690 0.00326 -0.00124 0.00233 159 15 C 1S -0.03046 -0.05349 0.01369 -0.01859 0.04417 160 2S 0.04312 0.08636 -0.01752 0.04371 -0.05057 161 2PX 0.01099 0.00094 0.00254 0.02471 -0.03692 162 2PY -0.05153 -0.10979 0.09715 0.00608 -0.18652 163 2PZ 0.01420 0.00144 0.07700 0.00916 -0.19045 164 3S 0.45778 0.53108 -0.24876 0.23257 -0.78783 165 3PX 0.11759 0.07090 0.00482 0.38189 -0.21830 166 3PY -0.24744 -0.72509 0.46633 -0.09487 -0.92116 167 3PZ 0.08088 -0.08599 0.25096 0.03231 -0.84100 168 4XX -0.00320 0.00113 0.00295 -0.00541 0.00221 169 4YY -0.00206 -0.00462 -0.00278 0.00545 -0.00025 170 4ZZ -0.00167 -0.00894 0.00262 -0.00160 0.00443 171 4XY -0.00207 0.00610 0.00353 -0.01081 0.00141 172 4XZ -0.00276 -0.00723 0.00844 -0.01201 0.00164 173 4YZ 0.00097 0.00100 -0.00729 0.00214 0.00506 174 16 H 1S -0.00005 0.02508 -0.12079 0.03245 0.02494 175 2S 0.16837 0.45034 -1.02823 1.22728 -0.29255 176 17 H 1S -0.00470 -0.01119 0.03976 0.02678 0.06579 177 2S -0.02482 -0.52579 -0.10214 1.20407 0.08204 178 18 H 1S -0.01805 0.06788 0.00166 -0.02134 -0.00957 179 2S -0.47615 1.09004 0.63309 0.16943 -0.74609 180 19 H 1S -0.00955 -0.01868 0.01221 -0.02162 -0.03804 181 2S 0.17321 -1.03857 -0.22630 -0.05880 0.72396 182 20 H 1S -0.00961 0.01866 0.01224 0.02146 -0.03810 183 2S 0.17189 1.03825 -0.22651 0.06284 0.72559 184 21 H 1S -0.01810 -0.06791 0.00169 0.02127 -0.00977 185 2S -0.47578 -1.08986 0.63318 -0.17423 -0.74504 186 22 H 1S -0.00008 -0.02509 -0.12088 -0.03202 0.02535 187 2S 0.16796 -0.45018 -1.03175 -1.22546 -0.28520 188 23 H 1S -0.00475 0.01118 0.03960 -0.02664 0.06583 189 2S -0.02483 0.52548 -0.10540 -1.20334 0.08522 61 62 63 64 65 V V V V V Eigenvalues -- 0.24912 0.30439 0.31363 0.32662 0.37013 1 1 C 1S 0.00002 0.00002 0.00678 -0.00003 -0.00001 2 2S -0.00008 -0.00006 -0.02250 0.00012 0.00003 3 2PX 0.00007 0.00003 -0.00887 -0.00009 -0.00009 4 2PY 0.09120 0.07177 -0.00026 -0.03514 0.31615 5 2PZ -0.00015 0.00004 0.02877 -0.00012 0.00037 6 3S -0.00030 -0.00020 -0.05186 0.00015 0.00008 7 3PX 0.00009 0.00018 0.03587 -0.00039 0.00010 8 3PY -0.07854 0.09369 -0.00185 -0.95936 -0.10070 9 3PZ -0.00069 0.00000 0.05971 -0.00078 -0.00004 10 4XX -0.00001 -0.00001 -0.00469 0.00000 -0.00001 11 4YY -0.00002 0.00000 0.00334 0.00000 -0.00003 12 4ZZ 0.00002 0.00001 0.00190 -0.00002 0.00005 13 4XY 0.00725 0.00631 -0.00002 -0.00644 0.01098 14 4XZ 0.00000 0.00001 0.00288 -0.00002 0.00002 15 4YZ 0.00157 0.00332 -0.00003 -0.00985 0.01509 16 2 C 1S 0.00707 0.00781 -0.00106 0.02274 0.11314 17 2S 0.00509 -0.00683 -0.00354 0.00764 -0.12506 18 2PX 0.02774 -0.03872 -0.00273 0.12827 -0.15933 19 2PY 0.04316 -0.00896 -0.00481 0.24076 0.14957 20 2PZ -0.00634 0.05663 0.01939 0.08492 -0.22685 21 3S -0.28472 -0.09011 -0.02244 -1.25502 -2.60163 22 3PX 0.05047 -0.02105 -0.03684 0.70753 -1.07774 23 3PY 0.29427 -0.17704 -0.01800 1.79252 1.77097 24 3PZ -0.02128 0.08839 -0.02210 0.29658 -0.98084 25 4XX -0.00157 -0.00081 -0.00319 -0.00393 -0.00535 26 4YY 0.00599 0.00270 0.00034 0.02514 0.02344 27 4ZZ -0.00244 0.00106 0.00006 -0.00403 -0.01371 28 4XY 0.00176 0.00146 -0.00387 0.00483 0.00223 29 4XZ -0.00086 0.00204 0.00055 -0.01349 0.01116 30 4YZ 0.00092 0.00267 0.00372 -0.00090 -0.00420 31 3 C 1S -0.00706 -0.00782 -0.00110 -0.02273 -0.11317 32 2S -0.00517 0.00674 -0.00363 -0.00729 0.12508 33 2PX -0.02771 0.03844 -0.00320 -0.12816 0.15946 34 2PY 0.04315 -0.00902 0.00559 0.24094 0.14936 35 2PZ 0.00626 -0.05659 0.01920 -0.08449 0.22738 36 3S 0.28461 0.09027 -0.01916 1.25355 2.60205 37 3PX -0.05062 0.02088 -0.03907 -0.70834 1.07748 38 3PY 0.29432 -0.17676 0.02348 1.79349 1.76876 39 3PZ 0.02170 -0.08874 -0.02257 -0.29332 0.98507 40 4XX 0.00158 0.00079 -0.00317 0.00392 0.00539 41 4YY -0.00600 -0.00275 0.00026 -0.02510 -0.02340 42 4ZZ 0.00244 -0.00102 0.00005 0.00402 0.01362 43 4XY 0.00177 0.00141 0.00388 0.00481 0.00230 44 4XZ 0.00086 -0.00204 0.00062 0.01353 -0.01115 45 4YZ 0.00087 0.00266 -0.00371 -0.00095 -0.00427 46 4 H 1S -0.00003 -0.00004 -0.01419 0.00005 -0.00007 47 2S -0.00019 -0.00004 0.04276 0.00016 0.00002 48 5 H 1S 0.00010 0.00005 0.00721 0.00002 0.00004 49 2S 0.00106 0.00025 -0.06133 -0.00016 -0.00020 50 6 H 1S -0.00775 0.01324 -0.01282 -0.02440 0.06614 51 2S -0.09437 0.28193 0.02592 -0.34180 -0.96059 52 7 H 1S 0.00770 -0.01325 -0.01274 0.02449 -0.06665 53 2S 0.09411 -0.28184 0.02747 0.34208 0.96228 54 8 O 1S -0.00213 0.00067 -0.00134 -0.01841 0.04214 55 2S 0.00232 -0.01330 -0.02265 0.05336 -0.03829 56 2PX 0.01725 0.03935 0.03642 -0.18591 0.17941 57 2PY 0.00798 0.02604 0.03307 -0.08113 -0.01797 58 2PZ -0.03256 0.00829 -0.01310 -0.15789 0.16693 59 3S 0.00729 0.01951 0.09580 0.17100 -0.92215 60 3PX -0.01103 0.04500 0.00176 -0.44744 0.39741 61 3PY -0.01792 0.03113 0.03055 -0.21277 -0.29237 62 3PZ -0.04117 0.04903 -0.00748 -0.41082 0.27626 63 4XX -0.00245 -0.00765 -0.00357 0.00468 0.02427 64 4YY -0.00397 -0.00386 -0.00884 -0.00898 -0.00074 65 4ZZ 0.00187 0.00046 -0.01005 0.00488 0.01830 66 4XY -0.00585 0.00005 0.00146 -0.02045 -0.02166 67 4XZ -0.00773 -0.00506 -0.00141 0.00121 -0.01206 68 4YZ -0.00538 -0.00457 -0.00269 -0.01791 -0.01723 69 9 O 1S 0.00213 -0.00068 -0.00129 0.01838 -0.04208 70 2S -0.00236 0.01329 -0.02294 -0.05334 0.03807 71 2PX -0.01732 -0.03931 0.03730 0.18586 -0.17942 72 2PY 0.00798 0.02592 -0.03346 -0.08117 -0.01749 73 2PZ 0.03257 -0.00830 -0.01260 0.15764 -0.16671 74 3S -0.00730 -0.01932 0.09570 -0.17014 0.92146 75 3PX 0.01085 -0.04505 0.00335 0.44726 -0.39736 76 3PY -0.01786 0.03114 -0.03134 -0.21351 -0.29136 77 3PZ 0.04115 -0.04896 -0.00606 0.40989 -0.27653 78 4XX 0.00244 0.00766 -0.00361 -0.00469 -0.02432 79 4YY 0.00397 0.00385 -0.00886 0.00906 0.00081 80 4ZZ -0.00189 -0.00048 -0.01010 -0.00495 -0.01837 81 4XY -0.00588 0.00002 -0.00153 -0.02044 -0.02168 82 4XZ 0.00770 0.00504 -0.00144 -0.00121 0.01203 83 4YZ -0.00536 -0.00456 0.00265 -0.01788 -0.01716 84 10 C 1S -0.04258 -0.02516 0.01175 -0.00100 0.00756 85 2S 0.04870 0.02442 -0.00758 0.00886 0.00492 86 2PX -0.03235 -0.14636 0.02939 0.00394 -0.00981 87 2PY 0.32586 -0.14188 0.07100 -0.07001 -0.01892 88 2PZ -0.12540 -0.20187 0.02887 -0.00708 0.05841 89 3S 0.69803 0.42711 -0.49288 0.01437 -0.20547 90 3PX -0.14542 -0.59024 -0.15138 0.00258 -0.00949 91 3PY 1.37257 -0.47603 0.29476 -0.28843 -0.14389 92 3PZ -0.45351 -0.90140 0.04879 -0.03205 0.24777 93 4XX 0.01496 -0.00165 -0.00573 -0.00478 0.00053 94 4YY -0.02629 0.00811 0.01237 0.00495 0.00126 95 4ZZ 0.00593 -0.01032 -0.00587 0.00219 0.00276 96 4XY 0.00262 0.00239 -0.00661 0.00052 0.00138 97 4XZ 0.00091 -0.01346 -0.00625 -0.00205 -0.01216 98 4YZ 0.00503 0.00516 0.02349 -0.00173 -0.00195 99 11 C 1S 0.04236 0.02515 0.01175 0.00098 -0.00751 100 2S -0.04852 -0.02435 -0.00768 -0.00881 -0.00489 101 2PX 0.03240 0.14614 0.02892 -0.00399 0.01016 102 2PY 0.32596 -0.14236 -0.07104 -0.06974 -0.01888 103 2PZ 0.12561 0.20172 0.02878 0.00668 -0.05854 104 3S -0.69305 -0.42751 -0.49246 -0.01305 0.20401 105 3PX 0.14522 0.58929 -0.15358 -0.00212 0.00996 106 3PY 1.37328 -0.47800 -0.29471 -0.28759 -0.14411 107 3PZ 0.45291 0.90053 0.04786 0.03150 -0.24716 108 4XX -0.01492 0.00163 -0.00572 0.00480 -0.00055 109 4YY 0.02627 -0.00809 0.01243 -0.00500 -0.00125 110 4ZZ -0.00599 0.01033 -0.00595 -0.00216 -0.00273 111 4XY 0.00266 0.00241 0.00664 0.00050 0.00133 112 4XZ -0.00096 0.01342 -0.00629 0.00211 0.01224 113 4YZ 0.00514 0.00508 -0.02346 -0.00165 -0.00202 114 12 C 1S 0.00509 -0.05453 0.04998 -0.01192 0.00111 115 2S 0.01902 0.06374 -0.05069 0.01470 0.03166 116 2PX 0.03115 -0.03940 0.16613 -0.08632 0.01371 117 2PY -0.04658 -0.04801 0.13019 0.02941 -0.00227 118 2PZ -0.03048 0.15534 0.17522 0.02946 0.00004 119 3S -0.41732 1.37306 -1.44373 0.20518 -0.12346 120 3PX 0.26574 -0.06202 1.07121 0.06998 -0.13129 121 3PY -0.13501 -0.13827 0.85916 0.07212 0.14671 122 3PZ 0.13776 0.67845 1.01436 0.10760 -0.14357 123 4XX 0.00288 -0.00926 0.01017 0.00493 -0.00617 124 4YY -0.00723 0.02209 -0.00268 -0.00404 0.00160 125 4ZZ 0.00579 -0.01850 -0.00219 -0.00470 0.00849 126 4XY 0.01177 0.01095 0.01300 0.00592 0.00780 127 4XZ 0.00620 -0.01085 0.00239 0.00062 -0.00589 128 4YZ 0.01994 0.01506 0.01317 -0.00469 -0.00689 129 13 C 1S -0.00767 -0.04923 -0.06115 0.00236 0.00126 130 2S 0.01973 0.05131 0.03525 0.00784 -0.02230 131 2PX 0.06484 0.02938 0.10821 0.06914 -0.02071 132 2PY -0.01834 -0.19976 0.04503 0.03374 -0.03080 133 2PZ 0.15629 -0.04041 0.10441 -0.05983 -0.00492 134 3S 0.13878 1.39873 1.97756 0.07873 0.13901 135 3PX 0.36009 -0.00143 0.90505 0.13148 -0.04278 136 3PY -0.17830 -1.37782 0.73182 -0.10040 -0.22914 137 3PZ 0.57718 -0.29860 0.79119 -0.00162 0.03197 138 4XX 0.00611 0.00236 -0.01769 -0.01089 0.00251 139 4YY -0.00103 -0.02467 0.00751 0.01039 -0.00341 140 4ZZ -0.00484 0.01757 -0.00119 0.00624 -0.00018 141 4XY 0.00242 -0.00357 -0.02265 0.00387 0.00020 142 4XZ 0.00232 0.01440 -0.01147 0.00798 -0.00116 143 4YZ 0.00641 0.00067 -0.02427 -0.00015 -0.00159 144 14 C 1S 0.00771 0.04914 -0.06116 -0.00215 -0.00129 145 2S -0.01976 -0.05111 0.03526 -0.00798 0.02195 146 2PX -0.06479 -0.02936 0.10761 -0.06951 0.02048 147 2PY -0.01770 -0.19978 -0.04473 0.03375 -0.03090 148 2PZ -0.15601 0.04039 0.10438 0.05957 0.00494 149 3S -0.14083 -1.39665 1.97724 -0.08618 -0.13742 150 3PX -0.35981 0.00158 0.90147 -0.13492 0.04305 151 3PY -0.17590 -1.37892 -0.73232 -0.09739 -0.22963 152 3PZ -0.57628 0.29789 0.78924 -0.00171 -0.03221 153 4XX -0.00609 -0.00239 -0.01760 0.01094 -0.00255 154 4YY 0.00105 0.02473 0.00733 -0.01045 0.00335 155 4ZZ 0.00481 -0.01759 -0.00114 -0.00623 0.00020 156 4XY 0.00239 -0.00349 0.02272 0.00376 0.00019 157 4XZ -0.00235 -0.01440 -0.01143 -0.00793 0.00111 158 4YZ 0.00641 0.00076 0.02429 -0.00023 -0.00158 159 15 C 1S -0.00495 0.05462 0.04988 0.01175 -0.00113 160 2S -0.01918 -0.06390 -0.05072 -0.01446 -0.03160 161 2PX -0.03129 0.03919 0.16619 0.08569 -0.01374 162 2PY -0.04705 -0.04811 -0.13046 0.02989 -0.00215 163 2PZ 0.02967 -0.15522 0.17487 -0.02994 0.00055 164 3S 0.41483 -1.37566 -1.44066 -0.19960 0.12333 165 3PX -0.26664 0.06258 1.06847 -0.07414 0.13187 166 3PY -0.13686 -0.13897 -0.86063 0.07577 0.14641 167 3PZ -0.14162 -0.67736 1.01268 -0.11124 0.14527 168 4XX -0.00286 0.00931 0.01012 -0.00492 0.00618 169 4YY 0.00715 -0.02216 -0.00258 0.00405 -0.00165 170 4ZZ -0.00572 0.01852 -0.00225 0.00471 -0.00845 171 4XY 0.01181 0.01091 -0.01299 0.00593 0.00773 172 4XZ -0.00618 0.01091 0.00233 -0.00061 0.00585 173 4YZ 0.01999 0.01496 -0.01318 -0.00462 -0.00686 174 16 H 1S 0.05927 -0.00897 -0.03390 -0.01508 -0.03028 175 2S 0.65848 0.47097 0.15092 -0.11675 -0.11309 176 17 H 1S -0.03634 -0.01803 -0.04190 0.00555 -0.02157 177 2S -0.53283 0.09877 0.07634 0.09646 0.19846 178 18 H 1S -0.04860 0.09266 -0.02694 -0.01839 -0.00928 179 2S 0.14606 -0.07514 -0.43603 -0.18286 -0.11053 180 19 H 1S 0.00061 0.06451 0.08432 0.04206 -0.00091 181 2S 0.70280 0.13233 0.19551 0.06177 0.05937 182 20 H 1S -0.00079 -0.06442 0.08429 -0.04239 0.00080 183 2S -0.70061 -0.13156 0.19470 -0.06262 -0.05962 184 21 H 1S 0.04854 -0.09263 -0.02671 0.01847 0.00896 185 2S -0.14787 0.07426 -0.43559 0.18429 0.11040 186 22 H 1S -0.05911 0.00900 -0.03399 0.01527 0.03026 187 2S -0.65956 -0.47088 0.15253 0.11638 0.11283 188 23 H 1S 0.03655 0.01795 -0.04199 -0.00544 0.02132 189 2S 0.53287 -0.09814 0.07741 -0.09633 -0.19795 66 67 68 69 70 V V V V V Eigenvalues -- 0.43216 0.47398 0.47797 0.49140 0.50829 1 1 C 1S -0.00001 0.01004 -0.00001 0.00756 -0.01608 2 2S 0.00018 -0.36572 0.00102 -0.00669 0.09779 3 2PX -0.00014 0.37689 -0.00115 -0.13877 -0.29019 4 2PY -0.10843 -0.00019 0.00498 -0.00023 -0.00089 5 2PZ -0.00018 0.31853 -0.00093 0.05651 0.03630 6 3S -0.00051 0.91959 -0.00275 -0.07160 -0.12210 7 3PX 0.00008 -0.79838 0.00267 0.39784 0.43589 8 3PY 0.12639 0.00072 0.10557 0.00025 0.00177 9 3PZ 0.00039 -0.70972 0.00226 -0.12348 -0.34500 10 4XX 0.00001 -0.01089 0.00000 -0.02612 -0.03731 11 4YY 0.00001 0.03632 -0.00009 0.00517 0.00493 12 4ZZ -0.00002 -0.01433 0.00006 0.02865 0.01858 13 4XY -0.00484 -0.00001 -0.00374 -0.00002 -0.00001 14 4XZ 0.00000 -0.01528 0.00007 0.01366 -0.00820 15 4YZ -0.00822 0.00001 -0.00878 -0.00004 -0.00005 16 2 C 1S -0.00852 -0.00394 0.00861 0.00101 -0.02782 17 2S 0.00055 -0.21694 -0.06309 -0.08086 -0.01528 18 2PX 0.01241 0.05350 -0.10312 -0.19424 0.16450 19 2PY -0.01582 0.31627 -0.07038 -0.01996 0.20517 20 2PZ -0.02137 0.10309 -0.11360 0.10963 0.29684 21 3S 0.24242 0.06207 0.06688 0.02875 0.07269 22 3PX -0.06061 -0.04785 -0.10747 0.22586 -0.16314 23 3PY -0.09694 -0.42536 -0.14965 -0.02414 -0.19087 24 3PZ 0.03023 -0.22607 -0.09932 -0.13228 -0.32483 25 4XX 0.00105 0.00757 -0.00266 -0.00458 0.00943 26 4YY -0.00304 -0.07461 -0.00885 -0.00698 -0.01798 27 4ZZ 0.00216 0.02595 0.00878 -0.00176 -0.03211 28 4XY -0.00297 0.00277 -0.00242 0.01434 -0.02747 29 4XZ 0.00126 -0.02765 0.00476 -0.00534 -0.02622 30 4YZ -0.00144 0.00251 0.00129 0.02035 0.00775 31 3 C 1S 0.00851 -0.00402 -0.00858 0.00100 -0.02781 32 2S 0.00015 -0.21667 0.06420 -0.08120 -0.01580 33 2PX -0.01214 0.05436 0.10209 -0.19450 0.16377 34 2PY -0.01516 -0.31633 -0.06880 0.02021 -0.20541 35 2PZ 0.02127 0.10381 0.11287 0.10973 0.29609 36 3S -0.24239 0.06122 -0.06736 0.02936 0.07318 37 3PX 0.05986 -0.04813 0.10842 0.22595 -0.16240 38 3PY -0.09798 0.42449 -0.15189 0.02408 0.19027 39 3PZ -0.03036 -0.22555 0.10005 -0.13177 -0.32368 40 4XX -0.00108 0.00759 0.00256 -0.00454 0.00940 41 4YY 0.00324 -0.07471 0.00926 -0.00704 -0.01802 42 4ZZ -0.00223 0.02585 -0.00887 -0.00180 -0.03215 43 4XY -0.00288 -0.00269 -0.00247 -0.01433 0.02752 44 4XZ -0.00118 -0.02775 -0.00464 -0.00538 -0.02620 45 4YZ -0.00142 -0.00277 0.00128 -0.02038 -0.00774 46 4 H 1S 0.00002 0.05632 -0.00030 -0.11207 -0.15000 47 2S 0.00018 0.05052 -0.00019 -0.09428 -0.07493 48 5 H 1S -0.00004 0.03697 -0.00007 0.07927 0.08965 49 2S -0.00001 0.00405 0.00005 0.07711 0.24454 50 6 H 1S -0.00191 -0.07788 0.02213 -0.08491 -0.19774 51 2S -0.07264 -0.02485 -0.02985 0.08732 -0.04186 52 7 H 1S 0.00192 -0.07847 -0.02176 -0.08502 -0.19786 53 2S 0.07205 -0.02395 0.03013 0.08782 -0.04209 54 8 O 1S -0.00187 0.01083 0.00845 -0.00174 0.01451 55 2S 0.02436 0.05184 0.01323 -0.03068 -0.13470 56 2PX -0.04316 0.06616 0.01157 -0.02352 -0.00467 57 2PY -0.02805 0.08542 -0.04271 0.07260 -0.11374 58 2PZ 0.01780 0.04882 0.07950 0.00519 0.13800 59 3S 0.02178 -0.49436 -0.13081 0.07021 0.26398 60 3PX 0.00350 -0.04401 0.11394 -0.07298 -0.06731 61 3PY 0.01762 -0.33899 0.01541 -0.01399 0.01202 62 3PZ 0.00906 -0.00459 0.06755 0.07325 0.03837 63 4XX 0.00510 0.05361 0.01289 -0.00813 -0.01020 64 4YY 0.01151 -0.05518 0.01129 -0.01384 -0.02054 65 4ZZ 0.00650 0.04800 0.01685 -0.02074 -0.02280 66 4XY 0.00422 -0.02191 -0.00789 0.01261 -0.00400 67 4XZ 0.00981 -0.01917 0.01776 -0.01577 0.03914 68 4YZ 0.00900 -0.02344 0.00254 0.00086 -0.00748 69 9 O 1S 0.00185 0.01077 -0.00852 -0.00173 0.01452 70 2S -0.02445 0.05186 -0.01358 -0.03072 -0.13464 71 2PX 0.04325 0.06605 -0.01196 -0.02341 -0.00444 72 2PY -0.02795 -0.08586 -0.04233 -0.07265 0.11330 73 2PZ -0.01787 0.04811 -0.07994 0.00520 0.13854 74 3S -0.02100 -0.49406 0.13382 0.07037 0.26348 75 3PX -0.00342 -0.04445 -0.11384 -0.07307 -0.06781 76 3PY 0.01708 0.33914 0.01364 0.01388 -0.01183 77 3PZ -0.00918 -0.00422 -0.06736 0.07324 0.03794 78 4XX -0.00515 0.05353 -0.01321 -0.00813 -0.01014 79 4YY -0.01148 -0.05531 -0.01101 -0.01387 -0.02061 80 4ZZ -0.00655 0.04800 -0.01717 -0.02072 -0.02277 81 4XY 0.00423 0.02180 -0.00804 -0.01257 0.00409 82 4XZ -0.00973 -0.01925 -0.01772 -0.01577 0.03916 83 4YZ 0.00899 0.02321 0.00242 -0.00081 0.00762 84 10 C 1S 0.05783 -0.00512 0.00860 0.00042 0.00109 85 2S 0.02159 -0.06917 0.00010 0.06018 0.00085 86 2PX -0.01407 -0.16200 -0.00979 0.07809 0.21372 87 2PY 0.02778 -0.05383 -0.18906 0.29547 0.02125 88 2PZ 0.08576 0.16423 -0.15410 0.04081 -0.00816 89 3S -1.82689 0.05196 -0.03491 -0.21192 0.08717 90 3PX 0.50943 0.24022 0.06298 -0.13896 -0.28034 91 3PY -0.40718 0.04730 -1.14342 -0.30587 -0.05985 92 3PZ 1.62441 -0.14308 -0.40130 -0.03654 -0.01724 93 4XX -0.01903 -0.00224 0.00430 -0.01282 0.00779 94 4YY -0.00218 -0.01650 0.00722 0.06120 0.00622 95 4ZZ 0.02746 -0.00826 -0.01038 -0.03539 -0.00315 96 4XY 0.00209 0.02139 0.00233 -0.01223 -0.02783 97 4XZ 0.01037 -0.02755 0.02012 -0.00821 0.04324 98 4YZ -0.00174 -0.01511 -0.00790 -0.01214 0.00195 99 11 C 1S -0.05780 -0.00528 -0.00860 0.00042 0.00110 100 2S -0.02157 -0.06892 0.00027 0.06016 0.00092 101 2PX 0.01473 -0.16216 0.01085 0.07794 0.21391 102 2PY 0.02815 0.05237 -0.18929 -0.29512 -0.02125 103 2PZ -0.08598 0.16484 0.15314 0.03993 -0.00806 104 3S 1.82614 0.05360 0.03599 -0.21130 0.08735 105 3PX -0.50841 0.23891 -0.06584 -0.13923 -0.28021 106 3PY -0.40493 -0.05390 -1.14330 0.30737 0.05877 107 3PZ -1.62428 -0.14286 0.39989 -0.03693 -0.01640 108 4XX 0.01911 -0.00215 -0.00419 -0.01281 0.00772 109 4YY 0.00212 -0.01660 -0.00720 0.06119 0.00624 110 4ZZ -0.02746 -0.00827 0.01038 -0.03539 -0.00306 111 4XY 0.00207 -0.02133 0.00261 0.01228 0.02776 112 4XZ -0.01020 -0.02776 -0.02002 -0.00815 0.04337 113 4YZ -0.00175 0.01507 -0.00799 0.01232 -0.00196 114 12 C 1S 0.08006 0.00740 0.04112 -0.00014 -0.00066 115 2S -0.05665 -0.09499 0.01211 0.02335 -0.13236 116 2PX -0.11004 -0.04981 0.05344 -0.24891 0.09754 117 2PY 0.12919 0.06192 0.05925 0.00835 0.00576 118 2PZ -0.14467 -0.02262 0.19038 -0.19380 0.07408 119 3S -2.35122 0.00092 -2.13616 0.15072 -0.00543 120 3PX 0.28569 0.04456 1.64574 0.47684 -0.05906 121 3PY 1.87570 -0.03745 0.91657 0.00637 0.10364 122 3PZ -0.57020 0.19946 1.79472 0.34611 -0.17663 123 4XX 0.00042 -0.00230 0.02201 0.01144 -0.00871 124 4YY 0.00197 0.01229 -0.00831 -0.00922 -0.00639 125 4ZZ -0.00838 -0.02269 -0.01407 -0.01039 -0.00565 126 4XY 0.01705 -0.01241 0.00696 0.02811 -0.01020 127 4XZ -0.01028 -0.00881 0.01376 0.01366 -0.02767 128 4YZ 0.00522 0.01343 0.01276 0.02800 -0.00002 129 13 C 1S -0.09297 -0.00215 -0.03354 -0.00379 -0.00423 130 2S 0.03009 -0.05787 0.01654 0.06472 -0.33221 131 2PX 0.04078 -0.09769 0.16414 0.12705 -0.08384 132 2PY -0.15069 0.05028 0.22067 0.24759 0.03581 133 2PZ 0.11585 0.12654 0.11076 0.13670 -0.06452 134 3S 3.56254 0.19700 1.44801 -0.00121 0.36926 135 3PX 1.02208 0.08908 1.81195 -0.14261 0.06563 136 3PY -2.25774 0.03641 1.70628 -0.36980 -0.01808 137 3PZ 1.26092 -0.11301 1.45172 -0.15683 0.08008 138 4XX 0.00254 0.00693 -0.01399 0.01033 -0.00995 139 4YY -0.00693 -0.00872 0.02035 -0.02347 -0.04658 140 4ZZ 0.00746 -0.00206 0.00216 0.01748 -0.01513 141 4XY 0.00894 -0.00694 0.00323 0.01906 -0.00378 142 4XZ 0.00498 -0.00169 -0.00247 0.01944 -0.03192 143 4YZ 0.00821 -0.00590 0.00468 0.01971 -0.00084 144 14 C 1S 0.09297 -0.00186 0.03360 -0.00378 -0.00423 145 2S -0.03044 -0.05818 -0.01606 0.06474 -0.33225 146 2PX -0.04083 -0.09898 -0.16322 0.12695 -0.08395 147 2PY -0.15081 -0.04919 0.22085 -0.24824 -0.03554 148 2PZ -0.11630 0.12575 -0.11109 0.13641 -0.06459 149 3S -3.56238 0.18456 -1.45312 -0.00020 0.36833 150 3PX -1.02381 0.07782 -1.81178 -0.14057 0.06451 151 3PY -2.25454 -0.02981 1.71257 0.36827 0.01961 152 3PZ -1.26446 -0.12299 -1.45058 -0.15542 0.07929 153 4XX -0.00256 0.00700 0.01392 0.01025 -0.00994 154 4YY 0.00678 -0.00890 -0.02035 -0.02335 -0.04659 155 4ZZ -0.00738 -0.00206 -0.00204 0.01746 -0.01516 156 4XY 0.00891 0.00699 0.00309 -0.01911 0.00377 157 4XZ -0.00498 -0.00170 0.00255 0.01940 -0.03192 158 4YZ 0.00826 0.00593 0.00453 -0.01980 0.00081 159 15 C 1S -0.08007 0.00705 -0.04120 -0.00014 -0.00068 160 2S 0.05694 -0.09485 -0.01138 0.02363 -0.13279 161 2PX 0.11042 -0.04993 -0.05369 -0.24895 0.09738 162 2PY 0.12934 -0.06117 0.06018 -0.00788 -0.00625 163 2PZ 0.14508 -0.02292 -0.19038 -0.19356 0.07364 164 3S 2.35137 0.01550 2.13865 0.14904 -0.00384 165 3PX -0.28302 0.03449 -1.64547 0.47819 -0.06058 166 3PY 1.87569 0.04457 0.92169 -0.00784 -0.10238 167 3PZ 0.57303 0.18975 -1.79679 0.34873 -0.17827 168 4XX -0.00037 -0.00239 -0.02192 0.01139 -0.00870 169 4YY -0.00205 0.01230 0.00820 -0.00906 -0.00647 170 4ZZ 0.00848 -0.02259 0.01418 -0.01048 -0.00573 171 4XY 0.01694 0.01246 0.00691 -0.02817 0.01022 172 4XZ 0.01031 -0.00889 -0.01361 0.01360 -0.02765 173 4YZ 0.00524 -0.01330 0.01287 -0.02803 0.00007 174 16 H 1S -0.05308 -0.08385 0.07784 -0.02351 0.14639 175 2S -0.17319 -0.08963 -0.11361 0.07990 0.02178 176 17 H 1S 0.05916 0.14017 0.06583 -0.02991 -0.17017 177 2S 0.28296 -0.06704 -0.03716 0.04896 0.06079 178 18 H 1S 0.08363 0.07562 -0.03360 -0.01004 -0.02078 179 2S -0.74016 -0.00078 -0.21687 -0.02503 -0.07773 180 19 H 1S -0.04079 0.00354 -0.03622 -0.01160 -0.07759 181 2S 1.03632 -0.07638 0.42468 0.04191 -0.04272 182 20 H 1S 0.04077 0.00367 0.03593 -0.01152 -0.07755 183 2S -1.03648 -0.08036 -0.42420 0.04207 -0.04266 184 21 H 1S -0.08384 0.07538 0.03335 -0.01000 -0.02085 185 2S 0.74122 0.00160 0.21736 -0.02522 -0.07764 186 22 H 1S 0.05307 -0.08410 -0.07701 -0.02344 0.14638 187 2S 0.17268 -0.08836 0.11375 0.07992 0.02134 188 23 H 1S -0.05931 0.13959 -0.06652 -0.02985 -0.16995 189 2S -0.28278 -0.06697 0.03739 0.04885 0.06066 71 72 73 74 75 V V V V V Eigenvalues -- 0.52317 0.54652 0.54788 0.54867 0.56890 1 1 C 1S -0.01516 0.00001 -0.00355 -0.02241 0.00003 2 2S 0.14617 -0.00224 0.13289 0.25192 -0.00022 3 2PX -0.06785 0.00317 -0.17490 -0.28191 -0.00030 4 2PY 0.00060 -0.85336 -0.02134 0.00488 -0.25718 5 2PZ -0.45827 0.00313 -0.22543 -0.30887 -0.00020 6 3S -0.30170 0.00405 -0.23161 -0.34978 -0.00004 7 3PX 0.11513 -0.01244 0.63201 0.66310 0.00133 8 3PY -0.00102 1.46659 0.03653 -0.00879 0.53730 9 3PZ 0.94722 -0.01079 0.72549 0.94821 0.00081 10 4XX 0.02770 -0.00010 0.00796 0.01273 -0.00001 11 4YY -0.03414 0.00062 -0.02552 -0.01969 0.00004 12 4ZZ -0.03183 -0.00036 0.00560 -0.02081 -0.00004 13 4XY 0.00001 -0.04316 -0.00115 0.00022 -0.03032 14 4XZ 0.00050 -0.00067 0.03051 0.01655 0.00005 15 4YZ 0.00001 -0.05046 -0.00132 0.00028 -0.02432 16 2 C 1S -0.00942 0.04603 -0.00532 -0.02160 0.01973 17 2S 0.01682 -0.04083 -0.16718 0.00665 -0.08547 18 2PX 0.33503 0.15400 -0.28720 -0.00043 -0.43681 19 2PY 0.06260 0.17761 0.13583 0.18577 -0.07077 20 2PZ -0.13060 -0.03297 0.02684 0.07959 -0.05811 21 3S -0.14373 -1.08429 -0.01922 -0.13324 -0.12372 22 3PX -0.40297 -0.69611 0.52457 0.14737 0.89872 23 3PY -0.19210 0.73240 -0.36098 -0.36107 0.13580 24 3PZ 0.17584 -0.27448 0.14603 -0.02909 0.07827 25 4XX -0.02495 -0.00928 -0.00463 0.00147 0.01663 26 4YY 0.00106 0.02241 -0.03019 -0.00952 -0.00741 27 4ZZ 0.00248 -0.01040 0.01519 -0.00794 0.02182 28 4XY -0.02334 -0.01440 0.04736 0.00814 -0.00659 29 4XZ -0.01122 0.01171 -0.01477 -0.02025 0.02827 30 4YZ -0.02612 -0.01524 0.00138 0.00890 0.00069 31 3 C 1S -0.00949 -0.04589 -0.00774 -0.02111 -0.01978 32 2S 0.01735 0.04857 -0.16498 0.00623 0.08363 33 2PX 0.33540 -0.13978 -0.29311 0.00090 0.43690 34 2PY -0.06255 0.18251 -0.12634 -0.18782 -0.07013 35 2PZ -0.13088 0.03192 0.02906 0.07922 0.05675 36 3S -0.14324 1.08342 0.03623 -0.14555 0.12758 37 3PX -0.40176 0.67070 0.55586 0.14031 -0.89781 38 3PY 0.19311 0.71619 0.39732 0.35296 0.13390 39 3PZ 0.17638 0.26923 0.15880 -0.03209 -0.07708 40 4XX -0.02496 0.00952 -0.00419 0.00140 -0.01647 41 4YY 0.00109 -0.02094 -0.03146 -0.00928 0.00724 42 4ZZ 0.00253 0.00952 0.01563 -0.00806 -0.02207 43 4XY 0.02337 -0.01212 -0.04798 -0.00793 -0.00652 44 4XZ -0.01115 -0.01117 -0.01557 -0.02019 -0.02840 45 4YZ 0.02614 -0.01537 -0.00230 -0.00876 0.00042 46 4 H 1S 0.06054 0.00207 -0.09347 -0.06923 -0.00019 47 2S 0.03882 0.00427 -0.19545 -0.13718 -0.00059 48 5 H 1S -0.16528 0.00177 -0.12985 -0.23028 -0.00020 49 2S -0.22742 0.00281 -0.19988 -0.31385 0.00009 50 6 H 1S 0.09128 0.08666 0.00546 -0.12405 0.04015 51 2S 0.08636 -0.39765 0.30197 0.18872 0.03388 52 7 H 1S 0.09098 -0.08835 0.00050 -0.12330 -0.04151 53 2S 0.08683 0.38501 0.32216 0.18462 -0.03461 54 8 O 1S -0.00211 0.00735 0.00137 0.00431 0.00343 55 2S -0.13996 -0.09660 -0.01506 -0.15611 -0.07793 56 2PX 0.10181 -0.02510 -0.07731 0.02798 0.10057 57 2PY -0.15662 -0.21044 -0.04488 -0.11563 -0.14901 58 2PZ -0.08781 -0.05649 -0.03900 -0.04636 0.04608 59 3S 0.61685 0.27850 0.08663 0.56776 0.54539 60 3PX 0.00955 0.21740 0.05557 -0.01111 0.04175 61 3PY 0.19741 0.01617 0.02214 0.15447 0.09892 62 3PZ -0.12187 0.25697 0.07027 0.01140 -0.02086 63 4XX -0.04011 -0.02043 -0.01323 -0.03963 0.00329 64 4YY 0.00208 -0.00048 0.02092 -0.00637 -0.01383 65 4ZZ -0.04398 -0.01470 -0.01065 -0.04206 0.00358 66 4XY -0.00357 0.05353 0.01958 0.01229 0.00363 67 4XZ 0.03599 0.01660 -0.01254 0.02827 0.05638 68 4YZ 0.00379 0.05881 0.02400 0.01758 -0.00434 69 9 O 1S -0.00214 -0.00740 0.00099 0.00439 -0.00341 70 2S -0.13992 0.09574 -0.00978 -0.15711 0.07760 71 2PX 0.10174 0.02933 -0.07638 0.02768 -0.10080 72 2PY 0.15677 -0.21167 0.03397 0.11798 -0.14969 73 2PZ -0.08784 0.05717 -0.03625 -0.04682 -0.04646 74 3S 0.61739 -0.27686 0.07063 0.57053 -0.54595 75 3PX 0.00934 -0.21974 0.04476 -0.00866 -0.04101 76 3PY -0.19738 0.01608 -0.02113 -0.15459 0.09882 77 3PZ -0.12237 -0.26000 0.05732 0.01390 0.02165 78 4XX -0.04010 0.02064 -0.01218 -0.03987 -0.00359 79 4YY 0.00211 -0.00083 0.02109 -0.00630 0.01378 80 4ZZ -0.04406 0.01495 -0.00988 -0.04226 -0.00361 81 4XY 0.00349 0.05432 -0.01692 -0.01293 0.00362 82 4XZ 0.03596 -0.01566 -0.01354 0.02840 -0.05655 83 4YZ -0.00375 0.05971 -0.02102 -0.01814 -0.00427 84 10 C 1S 0.00315 -0.00388 0.00060 0.00101 0.00270 85 2S -0.11638 0.04464 -0.06149 0.09935 -0.11701 86 2PX 0.01473 -0.10821 0.06234 -0.23154 0.04361 87 2PY 0.07425 0.07891 -0.19116 0.06704 0.05911 88 2PZ 0.27261 -0.11549 0.09671 -0.26992 0.17041 89 3S 0.15248 -0.28143 -0.18164 -0.21662 0.56231 90 3PX 0.00007 -0.04166 -0.11960 0.26151 -0.31115 91 3PY -0.04445 -0.16603 0.24896 -0.11887 0.30871 92 3PZ -0.32937 0.08687 -0.05837 0.35081 -0.42792 93 4XX 0.00286 0.00914 0.02673 -0.03046 0.00330 94 4YY -0.00474 -0.00810 -0.04705 0.02863 -0.00350 95 4ZZ -0.01540 -0.00869 -0.00747 0.01716 0.00007 96 4XY 0.00627 -0.00168 -0.02256 0.01525 0.00010 97 4XZ -0.02148 -0.00667 0.00191 -0.01412 0.01260 98 4YZ -0.00577 -0.00340 -0.03320 -0.01488 0.00843 99 11 C 1S 0.00316 0.00387 0.00075 0.00090 -0.00260 100 2S -0.11651 -0.04077 -0.06297 0.09991 0.11638 101 2PX 0.01434 0.10208 0.06750 -0.23212 -0.04365 102 2PY -0.07466 0.06881 0.19503 -0.06762 0.05673 103 2PZ 0.27286 0.10840 0.10162 -0.27137 -0.16853 104 3S 0.15291 0.28776 -0.16886 -0.21919 -0.55888 105 3PX 0.00060 0.05093 -0.11727 0.25992 0.31143 106 3PY 0.04481 -0.15317 -0.25474 0.11959 0.31191 107 3PZ -0.32978 -0.08119 -0.06281 0.35103 0.42636 108 4XX 0.00288 -0.01075 0.02632 -0.03030 -0.00345 109 4YY -0.00475 0.01059 -0.04667 0.02847 0.00383 110 4ZZ -0.01541 0.00925 -0.00699 0.01705 -0.00002 111 4XY -0.00624 -0.00303 0.02242 -0.01517 -0.00011 112 4XZ -0.02146 0.00631 0.00228 -0.01435 -0.01264 113 4YZ 0.00580 -0.00497 0.03298 0.01496 0.00824 114 12 C 1S 0.00900 -0.00570 -0.00075 0.00302 -0.01443 115 2S -0.00205 0.04371 -0.05058 -0.00526 0.08373 116 2PX 0.10654 0.08911 -0.06710 -0.10199 -0.31256 117 2PY -0.03801 -0.07870 0.15236 0.08982 0.03757 118 2PZ -0.12382 0.08166 -0.04137 0.04426 -0.10949 119 3S -0.34209 -0.13127 0.16561 0.27656 1.12961 120 3PX -0.14080 -0.16941 0.18132 0.05021 0.09867 121 3PY 0.32871 0.13675 -0.27014 -0.41210 -0.75501 122 3PZ 0.35744 0.01472 0.01932 -0.03784 -0.21728 123 4XX 0.01346 0.00461 -0.02910 0.00048 -0.00182 124 4YY 0.01939 -0.00628 0.05561 -0.00763 0.01798 125 4ZZ -0.02595 0.00340 -0.03662 0.01711 0.00632 126 4XY 0.00181 0.00191 0.00020 -0.01287 0.00459 127 4XZ -0.01477 -0.00873 -0.00297 0.02603 0.04046 128 4YZ 0.03565 0.01226 -0.01207 -0.01938 -0.02378 129 13 C 1S -0.00607 0.00065 0.00980 -0.00163 0.04600 130 2S -0.18007 -0.02183 0.09622 0.19042 0.09085 131 2PX 0.01275 0.01807 0.01882 -0.19922 -0.02030 132 2PY 0.18849 -0.05122 0.00072 -0.09612 0.23729 133 2PZ 0.04512 -0.03225 -0.16722 0.26776 0.07343 134 3S 0.37958 -0.05499 -0.15643 -0.27766 -0.97541 135 3PX 0.09666 -0.01529 -0.00460 0.05892 -0.66263 136 3PY -0.22978 0.14571 0.03861 0.19622 -0.32463 137 3PZ -0.04118 -0.01076 0.14473 -0.26985 -0.61414 138 4XX 0.01531 0.00530 -0.00685 0.00156 -0.01361 139 4YY -0.04919 -0.01494 0.01317 0.04505 0.06044 140 4ZZ 0.00328 0.00176 0.02896 -0.01500 0.00256 141 4XY -0.00939 -0.00332 -0.03027 0.01827 0.00528 142 4XZ -0.00373 -0.00568 0.04117 -0.00942 0.03632 143 4YZ -0.00036 -0.00322 -0.03204 -0.00180 0.00619 144 14 C 1S -0.00607 -0.00113 0.00961 -0.00155 -0.04588 145 2S -0.18012 0.01938 0.09687 0.19025 -0.09181 146 2PX 0.01247 -0.02145 0.01782 -0.19924 0.01921 147 2PY -0.18858 -0.05005 -0.00238 0.09631 0.23958 148 2PZ 0.04487 0.04355 -0.16539 0.26756 -0.07361 149 3S 0.37974 0.05968 -0.15102 -0.28066 0.97593 150 3PX 0.09686 0.01672 -0.00045 0.05758 0.66292 151 3PY 0.22957 0.14547 -0.03558 -0.19742 -0.32861 152 3PZ -0.04059 0.00066 0.14713 -0.27168 0.61389 153 4XX 0.01532 -0.00497 -0.00705 0.00154 0.01364 154 4YY -0.04920 0.01482 0.01357 0.04495 -0.06031 155 4ZZ 0.00327 -0.00327 0.02892 -0.01493 -0.00275 156 4XY 0.00932 -0.00503 0.03007 -0.01814 0.00503 157 4XZ -0.00371 0.00359 0.04133 -0.00947 -0.03637 158 4YZ 0.00027 -0.00479 0.03181 0.00195 0.00584 159 15 C 1S 0.00900 0.00577 -0.00045 0.00290 0.01408 160 2S -0.00247 -0.04068 -0.05264 -0.00414 -0.08433 161 2PX 0.10645 -0.08726 -0.07030 -0.10163 0.31266 162 2PY 0.03804 -0.07146 -0.15585 -0.08887 0.03833 163 2PZ -0.12384 -0.07884 -0.04455 0.04572 0.10997 164 3S -0.34111 0.12467 0.16715 0.27668 -1.12946 165 3PX -0.14036 0.16061 0.19013 0.04830 -0.10156 166 3PY -0.32873 0.12641 0.27450 0.41216 -0.75657 167 3PZ 0.35677 -0.01546 0.02172 -0.03810 0.21402 168 4XX 0.01346 -0.00310 -0.02927 0.00055 0.00211 169 4YY 0.01941 0.00340 0.05575 -0.00769 -0.01849 170 4ZZ -0.02602 -0.00138 -0.03671 0.01725 -0.00657 171 4XY -0.00178 0.00200 -0.00004 0.01276 0.00497 172 4XZ -0.01486 0.00915 -0.00266 0.02604 -0.04098 173 4YZ -0.03553 0.01190 0.01276 0.01921 -0.02394 174 16 H 1S -0.00184 0.00974 0.15822 -0.13184 0.08315 175 2S -0.01813 0.15969 0.01284 0.10760 0.22193 176 17 H 1S 0.06259 -0.00791 0.06164 0.05833 0.06024 177 2S -0.05191 0.04618 -0.01651 -0.02834 0.01691 178 18 H 1S 0.04055 -0.06415 0.26186 -0.01647 0.11117 179 2S -0.13447 -0.00326 -0.08769 0.20309 0.24352 180 19 H 1S -0.01083 -0.02656 0.26216 -0.05623 0.16768 181 2S -0.04798 -0.06241 -0.12168 0.01437 -0.20172 182 20 H 1S -0.01084 0.01300 0.26252 -0.05631 -0.16878 183 2S -0.04798 0.06862 -0.11819 0.01301 0.20212 184 21 H 1S 0.04044 0.05081 0.26423 -0.01703 -0.11426 185 2S -0.13422 0.00937 -0.08784 0.20359 -0.24313 186 22 H 1S -0.00178 -0.01914 0.15753 -0.13170 -0.08399 187 2S -0.01804 -0.15902 0.00429 0.10950 -0.22178 188 23 H 1S 0.06261 0.00590 0.06192 0.05799 -0.06051 189 2S -0.05184 -0.04535 -0.01889 -0.02786 -0.01683 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60744 0.61336 0.61823 0.63631 1 1 C 1S 0.00670 -0.00003 0.00312 0.00174 -0.00003 2 2S -0.03527 0.00008 -0.00718 -0.03272 -0.00024 3 2PX -0.08786 -0.00053 0.02116 0.02741 -0.00008 4 2PY 0.00123 0.04610 0.00010 0.00107 0.00716 5 2PZ -0.04557 0.00095 0.08461 -0.12311 -0.00045 6 3S -0.01879 0.00008 -0.07423 0.07531 0.00088 7 3PX 0.46598 0.00089 -0.14471 0.05343 0.00085 8 3PY -0.00292 -0.09964 -0.00016 -0.00257 -0.07583 9 3PZ 0.29357 -0.00346 -0.34192 0.52002 0.00198 10 4XX 0.00062 -0.00004 -0.01687 0.00842 0.00005 11 4YY -0.00667 -0.00017 0.01210 0.01985 -0.00006 12 4ZZ 0.00257 0.00017 0.01033 -0.02786 -0.00007 13 4XY 0.00013 -0.02053 -0.00005 -0.00017 -0.01141 14 4XZ 0.03120 -0.00017 -0.01175 0.03020 0.00009 15 4YZ 0.00011 -0.00656 0.00001 0.00004 0.00526 16 2 C 1S -0.00538 -0.01845 0.01187 -0.00920 -0.01505 17 2S -0.34708 -0.22768 0.13615 -0.21850 0.14297 18 2PX -0.10548 -0.17675 0.12694 -0.04157 -0.01503 19 2PY -0.05897 -0.33572 -0.16361 -0.07228 -0.23675 20 2PZ -0.12411 -0.23575 -0.04771 -0.12870 -0.11715 21 3S 0.64592 0.65835 0.03093 0.46897 -0.68249 22 3PX 0.26165 0.53537 -0.14517 0.14719 0.17709 23 3PY 0.15898 0.33237 0.39592 0.21094 0.76802 24 3PZ 0.19492 0.51815 -0.00374 0.06966 -0.15591 25 4XX 0.01610 0.02774 0.02585 0.00555 0.05015 26 4YY -0.03575 -0.06443 0.03827 -0.01246 -0.04372 27 4ZZ -0.01964 0.00825 -0.02280 -0.02894 0.00407 28 4XY 0.01728 0.00322 -0.01261 0.01364 -0.00552 29 4XZ -0.01742 0.00246 0.01810 -0.01518 -0.00567 30 4YZ 0.04661 0.00464 -0.00035 0.05787 0.00839 31 3 C 1S -0.00530 0.01846 0.01211 -0.00874 0.01493 32 2S -0.34864 0.22911 0.13659 -0.21511 -0.14476 33 2PX -0.10914 0.17589 0.12860 -0.03833 0.01371 34 2PY 0.06212 -0.33806 0.16004 0.06671 -0.23840 35 2PZ -0.12598 0.23750 -0.04658 -0.12551 0.11710 36 3S 0.64501 -0.66266 0.03022 0.45437 0.68328 37 3PX 0.26882 -0.53537 -0.15013 0.13596 -0.17459 38 3PY -0.16470 0.33806 -0.39021 -0.20869 0.77096 39 3PZ 0.19647 -0.51823 -0.00474 0.06106 0.15748 40 4XX 0.01639 -0.02779 0.02545 0.00514 -0.05027 41 4YY -0.03615 0.06426 0.03898 -0.01121 0.04332 42 4ZZ -0.01958 -0.00778 -0.02292 -0.02928 -0.00396 43 4XY -0.01722 0.00335 0.01256 -0.01355 -0.00565 44 4XZ -0.01718 -0.00243 0.01813 -0.01524 0.00558 45 4YZ -0.04670 0.00554 0.00059 -0.05775 0.00840 46 4 H 1S -0.08731 -0.00008 -0.00099 -0.02257 -0.00018 47 2S -0.20520 -0.00084 0.09481 -0.00121 -0.00057 48 5 H 1S -0.08739 0.00108 0.10551 -0.19897 -0.00075 49 2S -0.05868 0.00135 0.14890 -0.19904 -0.00093 50 6 H 1S -0.17084 -0.09326 0.00176 -0.28420 -0.20289 51 2S 0.04915 0.04671 -0.18044 0.01127 -0.24405 52 7 H 1S -0.17140 0.09719 0.00353 -0.28261 0.20211 53 2S 0.04835 -0.04637 -0.17977 0.00942 0.24577 54 8 O 1S 0.00311 -0.00517 0.00034 0.00261 -0.00250 55 2S -0.02552 0.02901 0.02022 -0.06283 0.05416 56 2PX -0.05980 0.07526 -0.00503 0.03055 0.01939 57 2PY 0.10400 -0.09380 0.03087 0.13823 -0.02634 58 2PZ -0.03170 0.05458 0.04684 -0.04742 -0.04109 59 3S -0.12693 0.39268 -0.09069 0.00494 -0.03954 60 3PX 0.10636 -0.16436 0.02248 0.05193 -0.02366 61 3PY -0.01802 0.07621 0.03018 -0.02648 -0.03809 62 3PZ 0.10311 -0.11039 0.00031 0.02853 -0.03673 63 4XX -0.03174 0.05016 -0.00129 -0.03222 0.03816 64 4YY -0.00095 -0.00487 0.00502 -0.02295 0.00355 65 4ZZ -0.00329 0.00962 0.00521 -0.01431 0.00609 66 4XY 0.01989 -0.01757 0.00222 0.02081 0.00112 67 4XZ -0.03255 0.05522 0.00763 -0.01412 0.01008 68 4YZ 0.00813 -0.01186 -0.00725 0.00963 0.00320 69 9 O 1S 0.00313 0.00518 0.00039 0.00273 0.00255 70 2S -0.02606 -0.02837 0.01975 -0.06363 -0.05466 71 2PX -0.05856 -0.07614 -0.00561 0.02938 -0.01944 72 2PY -0.10222 -0.09173 -0.03148 -0.13924 -0.02635 73 2PZ -0.03125 -0.05412 0.04674 -0.04847 0.04063 74 3S -0.12125 -0.39320 -0.09261 -0.00104 0.03990 75 3PX 0.10639 0.16406 0.02346 0.05518 0.02390 76 3PY 0.01693 0.07620 -0.03001 0.02781 -0.03756 77 3PZ 0.10292 0.11057 0.00126 0.03107 0.03702 78 4XX -0.03149 -0.04981 -0.00170 -0.03309 -0.03829 79 4YY -0.00108 0.00518 0.00502 -0.02288 -0.00369 80 4ZZ -0.00322 -0.00943 0.00509 -0.01454 -0.00617 81 4XY -0.01984 -0.01716 -0.00226 -0.02110 0.00114 82 4XZ -0.03188 -0.05517 0.00727 -0.01502 -0.01018 83 4YZ -0.00811 -0.01171 0.00718 -0.00992 0.00316 84 10 C 1S 0.01478 -0.00261 0.00437 -0.00864 -0.02528 85 2S -0.12557 0.14544 -0.01620 -0.01852 0.23391 86 2PX 0.00965 -0.09656 0.16330 0.06103 -0.07874 87 2PY 0.24553 0.05123 -0.05378 -0.33621 0.31966 88 2PZ 0.33575 -0.38551 0.05255 0.02344 0.01598 89 3S 0.33001 -0.51100 0.01547 -0.10736 -1.00027 90 3PX 0.05159 0.20533 -0.29559 -0.19703 0.18784 91 3PY -0.35240 0.00489 0.17689 0.64606 -0.75693 92 3PZ -0.39552 1.03941 -0.28369 -0.18775 0.11080 93 4XX -0.00549 -0.01738 0.02321 0.03476 0.03150 94 4YY 0.01433 0.00290 -0.02676 -0.06359 -0.03128 95 4ZZ -0.00032 0.02020 0.00271 0.00966 -0.00900 96 4XY 0.01814 -0.00335 -0.01070 0.00899 -0.00510 97 4XZ -0.00128 0.00824 0.00989 -0.01340 -0.02608 98 4YZ 0.00829 0.00028 -0.00259 0.04204 -0.01759 99 11 C 1S 0.01473 0.00282 0.00451 -0.00853 0.02528 100 2S -0.12529 -0.14556 -0.01793 -0.02138 -0.23418 101 2PX 0.00887 0.09500 0.16389 0.06220 0.07772 102 2PY -0.24719 0.04326 0.05532 0.33749 0.31932 103 2PZ 0.33496 0.38672 0.05416 0.03069 -0.01462 104 3S 0.33050 0.51441 0.02175 -0.09802 1.00038 105 3PX 0.05047 -0.20044 -0.29596 -0.20007 -0.18555 106 3PY 0.35064 0.02006 -0.17940 -0.64548 -0.75595 107 3PZ -0.39463 -1.03756 -0.28861 -0.20739 -0.11225 108 4XX -0.00542 0.01672 0.02308 0.03502 -0.03165 109 4YY 0.01431 -0.00159 -0.02664 -0.06348 0.03138 110 4ZZ -0.00035 -0.02044 0.00269 0.00921 0.00901 111 4XY -0.01810 -0.00333 0.01062 -0.00905 -0.00522 112 4XZ -0.00124 -0.00791 0.01007 -0.01349 0.02592 113 4YZ -0.00832 0.00088 0.00248 -0.04214 -0.01766 114 12 C 1S -0.04616 -0.03239 0.00288 0.02833 -0.00131 115 2S 0.00201 -0.03484 0.14773 -0.06689 0.05520 116 2PX 0.02401 0.02104 -0.15855 -0.19068 -0.12164 117 2PY -0.11210 -0.11415 -0.06982 -0.08472 0.01275 118 2PZ 0.00283 -0.13058 0.05881 0.22683 0.47136 119 3S -0.12351 -0.07884 -0.47158 -0.23652 -0.46940 120 3PX -0.30166 -0.45749 0.09754 0.42477 0.18776 121 3PY 0.07873 0.24105 0.41900 0.77915 0.26931 122 3PZ -0.12385 -0.32211 -0.05219 -0.09959 -0.60556 123 4XX 0.02309 0.01938 0.01656 0.03119 0.01820 124 4YY -0.03210 -0.03842 0.02949 -0.03285 -0.01896 125 4ZZ -0.04528 -0.03171 -0.02869 0.01838 0.00443 126 4XY -0.03573 -0.02199 0.02096 0.01394 0.02053 127 4XZ -0.06398 -0.05146 -0.02260 0.00481 -0.01100 128 4YZ 0.01042 0.03640 -0.02623 -0.01151 -0.01806 129 13 C 1S 0.02273 0.02008 0.00854 -0.02351 -0.02650 130 2S -0.06284 -0.14310 0.12596 -0.22432 0.02164 131 2PX -0.22282 0.05248 -0.48296 0.08636 -0.26882 132 2PY -0.28194 -0.11753 0.06843 0.17167 -0.07909 133 2PZ -0.12526 -0.25645 0.26107 0.06182 0.15191 134 3S -0.04298 0.00249 -0.11449 0.67821 0.29991 135 3PX 0.20260 -0.31778 0.61807 0.09052 0.61220 136 3PY 0.30409 -0.24582 -0.23556 -0.20007 -0.08317 137 3PZ 0.02943 -0.02269 -0.09274 0.11182 0.09989 138 4XX -0.01050 0.00333 -0.01418 -0.02510 -0.02656 139 4YY 0.02650 -0.01769 0.00208 -0.04677 -0.01838 140 4ZZ 0.00416 0.00114 0.06271 0.00923 0.02945 141 4XY 0.01574 0.00176 0.02485 0.01472 -0.01088 142 4XZ 0.01684 0.01560 0.04339 -0.03451 -0.01495 143 4YZ 0.02139 0.00083 -0.02868 0.02737 0.00047 144 14 C 1S 0.02321 -0.01965 0.00849 -0.02392 0.02651 145 2S -0.06312 0.14561 0.12682 -0.22170 -0.02199 146 2PX -0.22336 -0.05270 -0.48181 0.08519 0.27024 147 2PY 0.28099 -0.11347 -0.06883 -0.17390 -0.07819 148 2PZ -0.12512 0.25318 0.26151 0.06650 -0.15313 149 3S -0.05101 -0.01289 -0.11566 0.67984 -0.29941 150 3PX 0.19606 0.31425 0.61734 0.09758 -0.61431 151 3PY -0.30050 -0.25173 0.23287 0.19514 -0.08434 152 3PZ 0.02324 0.02136 -0.09225 0.11296 -0.10001 153 4XX -0.01065 -0.00298 -0.01412 -0.02521 0.02656 154 4YY 0.02696 0.01849 0.00212 -0.04637 0.01850 155 4ZZ 0.00417 -0.00154 0.06270 0.00916 -0.02967 156 4XY -0.01575 0.00208 -0.02494 -0.01465 -0.01090 157 4XZ 0.01714 -0.01519 0.04328 -0.03492 0.01487 158 4YZ -0.02144 0.00111 0.02855 -0.02744 0.00035 159 15 C 1S -0.04649 0.03169 0.00309 0.02894 0.00118 160 2S 0.00236 0.03584 0.14753 -0.06668 -0.05572 161 2PX 0.02132 -0.01661 -0.15795 -0.19136 0.12260 162 2PY 0.11268 -0.11535 0.06903 0.08203 0.01365 163 2PZ 0.00266 0.12648 0.05761 0.22946 -0.47174 164 3S -0.11386 0.08273 -0.47047 -0.23616 0.47139 165 3PX -0.30303 0.44818 0.09871 0.43319 -0.18826 166 3PY -0.07347 0.25392 -0.41703 -0.77557 0.27014 167 3PZ -0.12856 0.32316 -0.04880 -0.09397 0.60634 168 4XX 0.02325 -0.01985 0.01641 0.03090 -0.01821 169 4YY -0.03229 0.03865 0.02972 -0.03228 0.01877 170 4ZZ -0.04539 0.03145 -0.02854 0.01892 -0.00445 171 4XY 0.03583 -0.02157 -0.02097 -0.01443 0.02076 172 4XZ -0.06395 0.05120 -0.02231 0.00569 0.01097 173 4YZ -0.01027 0.03596 0.02638 0.01200 -0.01813 174 16 H 1S -0.01296 -0.06846 0.15673 0.00548 -0.03356 175 2S -0.01869 -0.01963 0.09260 0.12484 -0.13523 176 17 H 1S 0.02428 0.02201 0.06174 0.03846 0.04348 177 2S 0.03026 0.10346 0.07074 0.06642 0.16998 178 18 H 1S -0.23771 -0.16266 0.10814 -0.06092 -0.02545 179 2S 0.00755 -0.02949 -0.24783 -0.31283 -0.05833 180 19 H 1S 0.01049 0.04214 0.20338 -0.22974 -0.06989 181 2S 0.00146 -0.14083 0.08614 0.12127 0.16873 182 20 H 1S 0.01186 -0.03930 0.20327 -0.23062 0.06897 183 2S -0.00114 0.13852 0.08631 0.12425 -0.16922 184 21 H 1S -0.23809 0.16208 0.10912 -0.05830 0.02451 185 2S 0.00966 0.03550 -0.24766 -0.31263 0.05972 186 22 H 1S -0.01230 0.06779 0.15710 0.00688 0.03268 187 2S -0.01642 0.01748 0.09273 0.12566 0.13460 188 23 H 1S 0.02482 -0.02304 0.06158 0.03817 -0.04348 189 2S 0.03074 -0.10436 0.06911 0.06436 -0.16960 81 82 83 84 85 V V V V V Eigenvalues -- 0.66309 0.67863 0.71284 0.72293 0.74095 1 1 C 1S -0.00001 -0.00001 -0.00782 -0.00063 0.00011 2 2S -0.00014 -0.00036 -0.02795 0.03197 0.00090 3 2PX 0.00017 0.00009 -0.14195 0.04273 -0.00041 4 2PY -0.00691 -0.11710 -0.00030 0.00006 -0.00315 5 2PZ -0.00026 -0.00032 0.19916 -0.00977 0.00027 6 3S 0.00041 0.00075 0.07492 -0.03185 -0.00206 7 3PX -0.00028 0.00000 0.55959 -0.11937 0.00013 8 3PY 0.02808 0.23152 0.00031 0.00010 -0.09586 9 3PZ 0.00107 0.00083 -0.30164 0.09418 -0.00199 10 4XX 0.00001 -0.00002 -0.01675 0.00897 0.00007 11 4YY 0.00003 0.00000 0.00978 0.02203 0.00021 12 4ZZ -0.00006 -0.00005 0.00296 -0.01697 0.00005 13 4XY 0.01310 -0.01828 -0.00005 0.00003 -0.02574 14 4XZ 0.00006 0.00002 0.03376 0.01117 -0.00009 15 4YZ 0.00173 -0.01542 0.00000 0.00004 -0.01046 16 2 C 1S -0.00162 -0.01346 0.00633 -0.01659 -0.00628 17 2S 0.09396 0.02683 -0.16134 -0.11899 -0.33805 18 2PX 0.29318 -0.08915 0.01211 -0.09340 -0.31792 19 2PY -0.09445 -0.20672 -0.16832 -0.02606 0.38083 20 2PZ -0.10979 -0.05406 -0.22016 0.06886 -0.00980 21 3S -0.51417 -0.34668 0.49668 0.50410 1.87018 22 3PX -0.68328 0.25225 0.15950 0.02674 1.00365 23 3PY 0.32339 0.69159 0.38005 0.19735 -1.04118 24 3PZ 0.05536 -0.03089 0.45850 0.00821 0.60641 25 4XX 0.01611 0.03514 0.03098 -0.02272 -0.01318 26 4YY -0.01973 -0.03979 0.00450 -0.01107 0.05507 27 4ZZ -0.00313 -0.00453 -0.03595 0.00311 -0.02748 28 4XY -0.00424 -0.00345 0.03105 0.02831 0.01745 29 4XZ -0.00649 0.00722 0.00865 -0.00055 0.00356 30 4YZ -0.00045 0.00719 -0.00736 0.00890 0.00510 31 3 C 1S 0.00156 0.01344 0.00639 -0.01665 0.00626 32 2S -0.09462 -0.02738 -0.16176 -0.11931 0.33717 33 2PX -0.29381 0.08899 0.01260 -0.09466 0.32067 34 2PY -0.09446 -0.20706 0.16798 0.02538 0.38136 35 2PZ 0.10996 0.05357 -0.22093 0.06990 0.00934 36 3S 0.51665 0.34688 0.50003 0.50552 -1.86993 37 3PX 0.68361 -0.25155 0.15918 0.02966 -1.00717 38 3PY 0.32247 0.69209 -0.37595 -0.19821 -1.04114 39 3PZ -0.05473 0.03232 0.46048 0.00612 -0.60814 40 4XX -0.01618 -0.03510 0.03093 -0.02277 0.01329 41 4YY 0.01972 0.03969 0.00467 -0.01104 -0.05514 42 4ZZ 0.00311 0.00449 -0.03591 0.00302 0.02722 43 4XY -0.00437 -0.00341 -0.03106 -0.02841 0.01777 44 4XZ 0.00651 -0.00721 0.00862 -0.00054 -0.00396 45 4YZ -0.00051 0.00725 0.00743 -0.00894 0.00439 46 4 H 1S -0.00015 -0.00010 -0.21843 -0.02982 0.00078 47 2S 0.00021 -0.00008 -0.28144 0.08690 -0.00009 48 5 H 1S -0.00042 -0.00017 -0.08948 -0.09413 0.00074 49 2S -0.00053 -0.00039 0.25197 0.00822 0.00156 50 6 H 1S -0.02643 -0.17414 0.04802 -0.06131 -0.07922 51 2S -0.06698 -0.13557 0.01320 -0.06256 0.39597 52 7 H 1S 0.02564 0.17386 0.04839 -0.06213 0.07770 53 2S 0.06719 0.13606 0.01515 -0.06352 -0.39486 54 8 O 1S 0.00053 -0.00500 0.00674 0.00641 -0.00808 55 2S 0.03344 0.00135 -0.02273 0.00862 -0.03994 56 2PX -0.05321 0.09549 -0.18937 -0.02553 0.09323 57 2PY 0.02627 -0.10251 0.10289 0.06973 -0.06994 58 2PZ 0.00887 -0.10338 0.08236 0.01098 -0.05244 59 3S -0.25056 0.25307 -0.28650 -0.18844 0.61548 60 3PX 0.04294 -0.08557 0.22123 0.10768 -0.24856 61 3PY -0.05064 0.05895 -0.07834 -0.06096 0.16575 62 3PZ 0.06211 0.02953 0.03327 0.01430 -0.09717 63 4XX 0.00799 0.02364 -0.04353 0.00606 -0.00319 64 4YY 0.00420 -0.01195 -0.00050 -0.00070 0.00741 65 4ZZ 0.00240 0.00405 0.00702 0.00572 -0.02203 66 4XY 0.00579 0.00620 0.00998 0.00274 -0.02691 67 4XZ -0.01988 0.01615 -0.02287 -0.00370 0.03074 68 4YZ 0.02327 0.00578 0.00949 0.01716 -0.04014 69 9 O 1S -0.00049 0.00502 0.00676 0.00639 0.00804 70 2S -0.03373 -0.00169 -0.02274 0.00864 0.04052 71 2PX 0.05319 -0.09548 -0.18957 -0.02519 -0.09209 72 2PY 0.02576 -0.10277 -0.10312 -0.06955 -0.07034 73 2PZ -0.00904 0.10306 0.08272 0.01038 0.05290 74 3S 0.25025 -0.25299 -0.28648 -0.18746 -0.61498 75 3PX -0.04255 0.08572 0.22145 0.10714 0.24741 76 3PY -0.05020 0.05930 0.07798 0.06084 0.16516 77 3PZ -0.06203 -0.02931 0.03336 0.01408 0.09678 78 4XX -0.00805 -0.02377 -0.04356 0.00606 0.00336 79 4YY -0.00439 0.01182 -0.00041 -0.00064 -0.00711 80 4ZZ -0.00239 -0.00410 0.00698 0.00566 0.02208 81 4XY 0.00572 0.00624 -0.00982 -0.00274 -0.02697 82 4XZ 0.01984 -0.01619 -0.02282 -0.00366 -0.03058 83 4YZ 0.02319 0.00587 -0.00950 -0.01704 -0.04018 84 10 C 1S 0.01275 0.02763 0.00405 -0.02147 -0.00420 85 2S -0.06141 -0.31586 -0.10736 0.11661 0.02061 86 2PX -0.07104 -0.01419 -0.09495 -0.04715 0.06436 87 2PY -0.29700 -0.45394 0.08290 -0.29120 -0.06802 88 2PZ -0.11988 0.24314 -0.14138 -0.10945 -0.12229 89 3S 0.24921 1.09483 0.30048 -0.91074 0.10196 90 3PX 0.11620 -0.11570 0.30755 0.18946 -0.20466 91 3PY 0.62666 1.47265 -0.39012 0.66607 0.24895 92 3PZ 0.33524 -0.97798 0.40984 0.37481 0.37942 93 4XX -0.01799 -0.00982 -0.02299 0.03436 -0.00562 94 4YY 0.02986 0.03737 0.01027 -0.01435 0.00681 95 4ZZ -0.00503 -0.02594 0.00642 -0.04539 -0.00217 96 4XY -0.00140 -0.00090 0.01802 -0.02754 -0.00029 97 4XZ 0.00006 -0.01836 -0.01221 -0.00582 0.00846 98 4YZ 0.00870 0.00213 -0.06662 0.00370 0.00206 99 11 C 1S -0.01275 -0.02764 0.00405 -0.02145 0.00393 100 2S 0.06139 0.31574 -0.10749 0.11672 -0.02074 101 2PX 0.07082 0.01407 -0.09369 -0.04709 -0.06427 102 2PY -0.29709 -0.45323 -0.08278 0.29206 -0.06551 103 2PZ 0.11994 -0.24333 -0.14106 -0.11027 0.11911 104 3S -0.24941 -1.09504 0.30127 -0.91107 -0.11006 105 3PX -0.11526 0.11573 0.30391 0.18936 0.20530 106 3PY 0.62655 1.47021 0.38837 -0.66737 0.24473 107 3PZ -0.33549 0.97949 0.40903 0.37792 -0.36882 108 4XX 0.01802 0.00982 -0.02290 0.03434 0.00578 109 4YY -0.02992 -0.03745 0.01011 -0.01431 -0.00694 110 4ZZ 0.00502 0.02598 0.00649 -0.04538 0.00164 111 4XY -0.00149 -0.00093 -0.01798 0.02750 -0.00004 112 4XZ -0.00001 0.01831 -0.01206 -0.00580 -0.00865 113 4YZ 0.00853 0.00189 0.06658 -0.00360 0.00274 114 12 C 1S -0.01597 -0.00039 0.01539 0.00180 -0.01016 115 2S 0.13224 -0.19968 -0.31497 -0.15324 -0.06687 116 2PX -0.20657 0.02803 0.22107 0.27840 0.32898 117 2PY -0.09189 0.21986 0.38878 -0.10156 -0.03020 118 2PZ -0.16130 0.02625 0.03814 -0.57853 -0.08150 119 3S -0.52299 0.56511 0.75006 0.51927 -0.17304 120 3PX -0.05500 -0.06065 -0.79456 -0.18584 -0.61708 121 3PY 0.31446 -0.59509 -0.95148 0.28602 0.04334 122 3PZ 0.20230 -0.12264 -0.14226 1.37122 0.14130 123 4XX 0.03424 -0.01573 -0.00044 0.00461 0.00732 124 4YY -0.02155 -0.01494 0.02477 -0.04479 0.00811 125 4ZZ -0.01796 0.02115 -0.01897 0.02198 -0.03446 126 4XY -0.01042 -0.01115 -0.00605 -0.01332 -0.01604 127 4XZ -0.03372 -0.00785 0.01101 0.00165 -0.00922 128 4YZ -0.02063 -0.02494 0.01132 -0.01110 0.00445 129 13 C 1S 0.04386 -0.04069 -0.02181 -0.00063 -0.02235 130 2S -0.18420 -0.01614 -0.19123 0.03946 0.11253 131 2PX -0.42800 -0.01929 -0.02948 -0.14738 -0.36961 132 2PY 0.24139 -0.19970 0.19035 -0.00931 -0.10298 133 2PZ 0.17009 -0.06734 0.12753 0.11210 0.23358 134 3S 0.68057 -0.05514 -0.49683 0.32999 -0.35623 135 3PX 0.68508 0.02011 -0.17897 0.43201 0.95885 136 3PY -0.61443 -0.00956 -0.28698 0.08011 0.16145 137 3PZ -0.27709 0.18115 -0.44452 -0.17900 -0.40768 138 4XX -0.01810 -0.00022 -0.01730 -0.00198 0.00086 139 4YY 0.05562 -0.03390 -0.03646 0.00914 -0.01774 140 4ZZ 0.00476 -0.01633 -0.01257 0.00318 0.01669 141 4XY 0.00629 0.00962 -0.05104 0.03839 -0.00892 142 4XZ 0.04064 -0.04480 -0.05965 0.00287 -0.01277 143 4YZ 0.01272 0.00705 -0.03756 0.01360 -0.00647 144 14 C 1S -0.04390 0.04066 -0.02178 -0.00069 0.02263 145 2S 0.18397 0.01588 -0.19132 0.03962 -0.11396 146 2PX 0.42783 0.01931 -0.02961 -0.14988 0.36898 147 2PY 0.24093 -0.19989 -0.18974 0.00885 -0.10097 148 2PZ -0.16948 0.06694 0.12696 0.11388 -0.23549 149 3S -0.67988 0.05677 -0.49844 0.33137 0.36456 150 3PX -0.68442 -0.01983 -0.18050 0.43861 -0.95645 151 3PY -0.61351 -0.00943 0.28711 -0.07998 0.15643 152 3PZ 0.27602 -0.18058 -0.44551 -0.18059 0.41039 153 4XX 0.01811 0.00019 -0.01706 -0.00210 -0.00078 154 4YY -0.05577 0.03381 -0.03673 0.00929 0.01796 155 4ZZ -0.00469 0.01637 -0.01255 0.00320 -0.01684 156 4XY 0.00617 0.00960 0.05109 -0.03836 -0.00909 157 4XZ -0.04062 0.04481 -0.05949 0.00279 0.01311 158 4YZ 0.01271 0.00697 0.03754 -0.01355 -0.00678 159 15 C 1S 0.01595 0.00040 0.01539 0.00173 0.01016 160 2S -0.13176 0.19978 -0.31517 -0.15373 0.06357 161 2PX 0.20744 -0.02781 0.21996 0.28044 -0.33269 162 2PY -0.09167 0.22014 -0.38872 0.10261 -0.03181 163 2PZ 0.16077 -0.02578 0.03707 -0.57873 0.07554 164 3S 0.52111 -0.56614 0.75340 0.51649 0.17925 165 3PX 0.05380 0.06071 -0.79396 -0.18772 0.62516 166 3PY 0.31287 -0.59659 0.95314 -0.28991 0.04560 167 3PZ -0.20071 0.12224 -0.14056 1.37141 -0.12600 168 4XX -0.03424 0.01575 -0.00043 0.00463 -0.00745 169 4YY 0.02156 0.01498 0.02486 -0.04492 -0.00843 170 4ZZ 0.01794 -0.02118 -0.01897 0.02179 0.03451 171 4XY -0.01046 -0.01119 0.00622 0.01325 -0.01552 172 4XZ 0.03367 0.00776 0.01105 0.00161 0.00881 173 4YZ -0.02063 -0.02492 -0.01122 0.01096 0.00460 174 16 H 1S 0.02422 0.14090 -0.07640 0.01330 -0.05565 175 2S 0.07956 0.35714 -0.19708 -0.08520 0.07217 176 17 H 1S -0.02142 -0.19727 0.07232 -0.18899 -0.00308 177 2S -0.05670 -0.36626 -0.28874 0.09079 0.08988 178 18 H 1S -0.14283 -0.13524 0.05766 -0.09189 0.02493 179 2S 0.00272 0.13432 0.31148 -0.05792 -0.02038 180 19 H 1S 0.15096 -0.17458 -0.03544 -0.04067 -0.03639 181 2S 0.04263 0.24959 -0.17618 0.10163 0.11759 182 20 H 1S -0.15115 0.17440 -0.03561 -0.04068 0.03802 183 2S -0.04232 -0.24944 -0.17716 0.10264 -0.11791 184 21 H 1S 0.14262 0.13509 0.05766 -0.09203 -0.02613 185 2S -0.00317 -0.13482 0.31172 -0.05842 0.02143 186 22 H 1S -0.02432 -0.14076 -0.07572 0.01259 0.05452 187 2S -0.07953 -0.35720 -0.19571 -0.08572 -0.07402 188 23 H 1S 0.02151 0.19705 0.07270 -0.18950 0.00146 189 2S 0.05738 0.36680 -0.28905 0.09194 -0.09318 86 87 88 89 90 V V V V V Eigenvalues -- 0.75191 0.77536 0.79576 0.79877 0.81068 1 1 C 1S 0.01848 -0.04864 -0.04327 -0.00039 -0.00670 2 2S 0.14063 -0.18589 0.30346 0.00308 0.07939 3 2PX -0.00292 -0.23791 0.30590 0.00373 -0.52086 4 2PY 0.00003 -0.00031 0.00036 -0.03514 -0.00051 5 2PZ -0.03255 0.29835 -0.13089 -0.00196 0.54484 6 3S -0.28996 0.54483 -0.33281 -0.00388 -0.07994 7 3PX -0.17792 1.11613 -0.90018 -0.01053 0.98032 8 3PY 0.00073 0.00061 -0.00049 0.07327 0.00123 9 3PZ -0.18596 -0.59071 0.07408 0.00279 -1.15878 10 4XX -0.00498 -0.09614 -0.12711 -0.00123 0.12270 11 4YY 0.04202 -0.04468 0.11340 0.00105 0.02776 12 4ZZ 0.01957 0.04297 0.01541 0.00021 -0.14227 13 4XY 0.00017 0.00002 0.00002 0.00190 0.00001 14 4XZ -0.01848 0.03502 -0.02834 -0.00028 -0.01314 15 4YZ 0.00008 -0.00009 0.00009 -0.00206 0.00020 16 2 C 1S 0.00560 0.01485 0.00130 -0.00877 -0.00522 17 2S -0.00405 -0.01746 0.27289 0.08685 0.14382 18 2PX 0.28260 0.13364 0.14410 -0.02087 0.03724 19 2PY -0.06008 0.10200 -0.08211 -0.32635 0.01285 20 2PZ -0.11461 -0.16762 0.20721 0.31004 0.05133 21 3S -0.22457 -0.44874 -0.10544 -0.86620 -0.18046 22 3PX -0.33664 -0.20192 -0.32180 -0.36914 -0.11926 23 3PY 0.06318 -0.50954 0.26141 1.44652 -0.02946 24 3PZ -0.00979 0.29308 -0.37495 -0.98151 -0.01491 25 4XX 0.00333 0.00235 -0.01616 0.01495 0.01454 26 4YY 0.00744 -0.02475 0.04164 -0.05785 0.01669 27 4ZZ -0.02560 0.03929 -0.00122 0.00845 -0.02625 28 4XY -0.01254 -0.03742 0.04755 -0.00370 0.00157 29 4XZ -0.03420 0.04472 0.02653 0.01027 0.01019 30 4YZ 0.04435 -0.01538 0.05753 -0.00349 0.01671 31 3 C 1S 0.00558 0.01480 0.00115 0.00869 -0.00523 32 2S -0.00913 -0.01766 0.27535 -0.08204 0.14357 33 2PX 0.27923 0.13301 0.14431 0.02187 0.03754 34 2PY 0.05401 -0.10340 0.08894 -0.32471 -0.01262 35 2PZ -0.11591 -0.16920 0.21417 -0.30490 0.05057 36 3S -0.19593 -0.44160 -0.12704 0.86604 -0.17981 37 3PX -0.32379 -0.19652 -0.33158 0.36430 -0.11934 38 3PY -0.04380 0.51677 -0.29228 1.43984 0.02935 39 3PZ 0.00264 0.30072 -0.39858 0.97483 -0.01213 40 4XX 0.00306 0.00249 -0.01589 -0.01544 0.01448 41 4YY 0.00857 -0.02444 0.04054 0.05851 0.01670 42 4ZZ -0.02613 0.03918 -0.00113 -0.00826 -0.02620 43 4XY 0.01236 0.03733 -0.04752 -0.00463 -0.00163 44 4XZ -0.03424 0.04490 0.02659 -0.00982 0.01020 45 4YZ -0.04433 0.01520 -0.05734 -0.00439 -0.01656 46 4 H 1S 0.10143 -0.57509 -0.60211 -0.00578 0.47740 47 2S 0.15636 -0.46883 1.17302 0.01295 -1.23664 48 5 H 1S 0.17110 -0.08922 -0.07388 -0.00045 -0.57003 49 2S 0.10709 0.21367 -0.17887 -0.00331 1.38383 50 6 H 1S -0.17295 0.27570 -0.17703 0.00931 -0.05852 51 2S 0.20156 0.17399 -0.05805 -0.86474 0.13277 52 7 H 1S -0.17363 0.27525 -0.17665 -0.01267 -0.05804 53 2S 0.20991 0.17927 -0.07769 0.86263 0.13335 54 8 O 1S -0.00224 -0.00473 0.01092 -0.00247 0.00367 55 2S 0.03374 -0.20352 -0.12887 -0.00928 -0.03458 56 2PX 0.11576 -0.16480 -0.11542 0.09343 0.05648 57 2PY 0.05514 -0.07726 0.16297 -0.01441 0.03944 58 2PZ 0.04639 -0.10394 -0.05807 -0.13561 -0.09436 59 3S 0.08282 0.47613 0.21715 -0.12915 0.07253 60 3PX -0.13913 -0.04332 0.13139 -0.04487 -0.14482 61 3PY -0.01166 0.00123 -0.14790 -0.08740 -0.04997 62 3PZ -0.08563 0.10600 0.00466 0.07987 0.17263 63 4XX 0.02045 -0.04566 0.02134 0.00006 -0.03069 64 4YY -0.00073 -0.05628 -0.09084 -0.03371 -0.02242 65 4ZZ 0.01148 -0.08578 -0.03390 0.01131 0.03288 66 4XY 0.01745 -0.00906 0.03600 0.03069 -0.03034 67 4XZ 0.02274 -0.01182 0.05278 -0.01281 0.01907 68 4YZ -0.00339 -0.03765 0.00761 0.00414 0.03289 69 9 O 1S -0.00233 -0.00479 0.01089 0.00268 0.00366 70 2S 0.03288 -0.20391 -0.12863 0.00738 -0.03417 71 2PX 0.11671 -0.16431 -0.11407 -0.09538 0.05609 72 2PY -0.05463 0.07757 -0.16264 -0.01721 -0.03908 73 2PZ 0.04595 -0.10396 -0.06077 0.13436 -0.09391 74 3S 0.09185 0.47972 0.21196 0.13215 0.07251 75 3PX -0.14239 -0.04485 0.13135 0.04759 -0.14500 76 3PY 0.00953 -0.00246 0.14999 -0.08476 0.04942 77 3PZ -0.08677 0.10571 0.00626 -0.07976 0.17225 78 4XX 0.02028 -0.04567 0.02142 0.00065 -0.03054 79 4YY -0.00063 -0.05643 -0.09138 0.03214 -0.02224 80 4ZZ 0.01103 -0.08590 -0.03358 -0.01184 0.03290 81 4XY -0.01705 0.00923 -0.03678 0.02996 0.03037 82 4XZ 0.02308 -0.01173 0.05236 0.01384 0.01923 83 4YZ 0.00388 0.03780 -0.00792 0.00408 -0.03301 84 10 C 1S -0.01428 -0.00142 0.01016 0.00349 0.00156 85 2S -0.07871 -0.05377 0.08855 -0.05320 0.13027 86 2PX 0.00032 0.01244 -0.00036 -0.02207 0.23488 87 2PY -0.08119 -0.14018 0.03002 0.15131 -0.02937 88 2PZ -0.19737 -0.00091 0.01114 0.04125 -0.00193 89 3S -0.21728 -0.31058 -0.24720 -0.06660 -0.33372 90 3PX 0.06920 -0.22187 0.12249 0.27151 -0.25470 91 3PY 0.02960 0.42621 0.08741 -0.90712 0.14421 92 3PZ 0.70941 0.01534 -0.13273 -0.16495 -0.05046 93 4XX -0.00974 0.01232 0.01514 -0.03237 -0.00063 94 4YY -0.00108 -0.03908 -0.00626 -0.01827 0.00521 95 4ZZ -0.02409 0.00862 0.01087 0.04484 0.01804 96 4XY 0.00158 -0.01424 0.05777 0.01160 0.06485 97 4XZ -0.01111 -0.03288 -0.02103 -0.05828 -0.03926 98 4YZ -0.06531 0.02028 -0.01702 -0.00422 -0.01557 99 11 C 1S -0.01434 -0.00147 0.01027 -0.00326 0.00158 100 2S -0.07851 -0.05358 0.08752 0.05604 0.13053 101 2PX 0.00272 0.01212 -0.00146 0.02125 0.23606 102 2PY 0.08200 0.14064 -0.03280 0.15103 0.02847 103 2PZ -0.19769 -0.00076 0.01175 -0.04001 -0.00112 104 3S -0.21413 -0.31018 -0.25062 0.05766 -0.33455 105 3PX 0.06107 -0.22095 0.13033 -0.26761 -0.25946 106 3PY -0.03531 -0.42885 -0.06954 -0.91108 -0.14071 107 3PZ 0.71056 0.01421 -0.13335 0.15893 -0.05319 108 4XX -0.00970 0.01239 0.01453 0.03278 -0.00051 109 4YY -0.00116 -0.03899 -0.00661 0.01816 0.00517 110 4ZZ -0.02403 0.00842 0.01170 -0.04467 0.01801 111 4XY -0.00157 0.01429 -0.05797 0.01050 -0.06479 112 4XZ -0.01065 -0.03281 -0.02231 0.05807 -0.03918 113 4YZ 0.06524 -0.02030 0.01706 -0.00407 0.01548 114 12 C 1S -0.00360 0.00522 -0.00455 0.01237 -0.00368 115 2S -0.17552 0.08597 0.11798 -0.14630 -0.00291 116 2PX -0.41766 -0.21940 0.10180 0.33736 0.05413 117 2PY 0.22991 -0.15293 -0.07202 -0.01722 -0.06671 118 2PZ -0.27791 -0.08786 -0.02351 -0.12395 -0.05918 119 3S 0.19451 -0.49511 0.00354 -0.06407 0.15903 120 3PX 0.69649 0.69164 -0.20495 -0.07090 -0.08200 121 3PY -0.47265 0.59552 -0.03268 0.41770 0.08671 122 3PZ 0.77477 0.49271 0.10074 0.63082 0.12953 123 4XX -0.02397 0.01234 -0.01268 -0.01379 0.00264 124 4YY -0.00052 -0.00933 0.02493 -0.03456 0.00560 125 4ZZ -0.00068 -0.00540 -0.00041 0.03138 -0.01203 126 4XY -0.03292 -0.02534 0.01028 0.02793 -0.00222 127 4XZ -0.03616 0.00896 0.00082 -0.01363 0.00639 128 4YZ -0.01605 -0.00942 0.00115 0.00118 0.00269 129 13 C 1S 0.02628 0.00438 0.01009 -0.00275 0.00896 130 2S -0.18428 -0.00564 0.02265 -0.10103 -0.01172 131 2PX 0.00198 -0.01339 0.15231 -0.00680 0.07129 132 2PY -0.17615 -0.09372 -0.07832 0.41234 -0.05401 133 2PZ -0.21039 -0.05865 -0.01488 0.05239 0.00614 134 3S 0.63800 0.79718 -0.01796 1.19608 0.04524 135 3PX 0.01767 0.23471 -0.21270 0.73689 -0.09546 136 3PY 0.44887 0.33663 0.09839 -0.93632 0.05345 137 3PZ 0.29155 0.28249 -0.06968 0.45961 -0.08741 138 4XX 0.01609 0.00737 0.01246 -0.02292 -0.00291 139 4YY 0.00623 0.01553 -0.00078 0.05616 -0.00155 140 4ZZ -0.01703 -0.00732 -0.00251 -0.02449 0.01061 141 4XY -0.00133 0.03614 -0.02543 -0.00675 -0.01305 142 4XZ 0.03212 0.01449 0.02374 -0.01541 0.01699 143 4YZ 0.01577 0.05238 -0.02036 -0.01735 -0.01246 144 14 C 1S 0.02602 0.00431 0.01009 0.00290 0.00892 145 2S -0.18222 -0.00496 0.02009 0.10292 -0.01134 146 2PX -0.00113 -0.01289 0.15207 0.01068 0.07050 147 2PY 0.17875 0.09374 0.07014 0.41361 0.05535 148 2PZ -0.20770 -0.05859 -0.01423 -0.05149 0.00647 149 3S 0.62732 0.79448 0.00949 -1.19807 0.04416 150 3PX 0.02272 0.23265 -0.19715 -0.74156 -0.09299 151 3PY -0.45257 -0.33684 -0.07914 -0.93595 -0.05639 152 3PZ 0.28288 0.28194 -0.05805 -0.46365 -0.08891 153 4XX 0.01617 0.00723 0.01206 0.02300 -0.00281 154 4YY 0.00595 0.01572 0.00025 -0.05601 -0.00177 155 4ZZ -0.01684 -0.00737 -0.00290 0.02458 0.01075 156 4XY 0.00137 -0.03612 0.02548 -0.00640 0.01298 157 4XZ 0.03192 0.01431 0.02361 0.01584 0.01707 158 4YZ -0.01577 -0.05234 0.02067 -0.01716 0.01236 159 15 C 1S -0.00370 0.00521 -0.00427 -0.01251 -0.00368 160 2S -0.17681 0.08615 0.11546 0.14914 -0.00323 161 2PX -0.41500 -0.21894 0.10762 -0.33322 0.05411 162 2PY -0.22922 0.15282 0.07296 -0.01427 0.06694 163 2PZ -0.27922 -0.08666 -0.02576 0.12284 -0.06018 164 3S 0.19964 -0.49456 -0.00221 0.06591 0.16064 165 3PX 0.68805 0.69034 -0.20396 0.06490 -0.08282 166 3PY 0.47453 -0.59508 0.02079 0.41709 -0.08742 167 3PZ 0.77624 0.48891 0.11171 -0.62585 0.13359 168 4XX -0.02376 0.01252 -0.01299 0.01374 0.00267 169 4YY -0.00040 -0.00937 0.02428 0.03482 0.00564 170 4ZZ -0.00108 -0.00544 0.00019 -0.03132 -0.01212 171 4XY 0.03337 0.02527 -0.01075 0.02755 0.00240 172 4XZ -0.03604 0.00907 0.00043 0.01370 0.00642 173 4YZ 0.01607 0.00936 -0.00108 0.00125 -0.00257 174 16 H 1S -0.13401 -0.00792 -0.02718 -0.24500 -0.17474 175 2S -0.20011 0.24890 0.11954 -0.14526 0.40800 176 17 H 1S -0.05008 0.00815 0.28469 -0.21287 0.26152 177 2S -0.31931 -0.05949 -0.05960 0.23205 -0.26269 178 18 H 1S -0.07092 -0.02069 0.08741 0.06342 0.03384 179 2S 0.19707 -0.22074 -0.03638 -0.13120 -0.09520 180 19 H 1S 0.18857 -0.11648 0.15029 0.07489 0.09826 181 2S -0.12474 0.15321 -0.25152 0.49745 -0.18105 182 20 H 1S 0.18787 -0.11675 0.15189 -0.07239 0.09811 183 2S -0.12519 0.15342 -0.24109 -0.50194 -0.18152 184 21 H 1S -0.07029 -0.02067 0.08854 -0.06182 0.03365 185 2S 0.19801 -0.21998 -0.04048 0.12962 -0.09562 186 22 H 1S -0.13392 -0.00777 -0.03175 0.24545 -0.17416 187 2S -0.19703 0.24876 0.11534 0.14711 0.40979 188 23 H 1S -0.04938 0.00832 0.28056 0.21813 0.26183 189 2S -0.31894 -0.06064 -0.05512 -0.23018 -0.26199 91 92 93 94 95 V V V V V Eigenvalues -- 0.82848 0.84205 0.85443 0.86451 0.88061 1 1 C 1S -0.00007 -0.03050 0.00004 0.00005 0.01445 2 2S -0.00017 -0.59682 0.00086 0.00188 -0.09394 3 2PX 0.00119 0.17574 0.00015 -0.00032 -0.01049 4 2PY 0.01729 0.00000 0.01736 -0.05019 -0.00009 5 2PZ -0.00076 -0.18824 0.00008 0.00072 -0.07998 6 3S 0.00010 1.37905 -0.00200 -0.00446 0.35967 7 3PX -0.00191 -0.66887 -0.00044 0.00156 -0.14496 8 3PY -0.02806 -0.00007 -0.07677 0.08528 0.00085 9 3PZ 0.00237 0.38170 0.00025 -0.00107 -0.06896 10 4XX -0.00025 0.03384 0.00001 -0.00006 0.00604 11 4YY -0.00014 -0.03078 0.00008 0.00010 0.02718 12 4ZZ 0.00023 -0.08750 0.00004 0.00016 -0.00006 13 4XY -0.00196 0.00002 -0.00514 0.02283 0.00013 14 4XZ 0.00009 0.00031 0.00000 0.00003 -0.04130 15 4YZ 0.01320 0.00010 0.00650 0.01568 -0.00013 16 2 C 1S 0.00557 0.01310 0.00605 0.01812 -0.01112 17 2S -0.01095 -0.09019 -0.07051 -0.16371 0.50782 18 2PX -0.16047 0.04937 0.02476 0.00011 -0.05681 19 2PY 0.21277 -0.00354 -0.25686 -0.16944 0.25804 20 2PZ 0.22415 0.06672 0.29161 0.28219 -0.26236 21 3S 0.49637 0.22573 -0.51271 -0.15156 -1.11227 22 3PX 0.46984 -0.01269 -0.26913 -0.03883 0.20741 23 3PY -0.67127 0.04099 1.14587 0.74987 -0.64033 24 3PZ -0.70395 -0.11303 -1.05117 -0.96360 0.66143 25 4XX 0.00817 0.04407 -0.01365 -0.03300 0.03617 26 4YY 0.03554 -0.02129 -0.04280 -0.02812 0.02230 27 4ZZ -0.02521 0.01327 0.01389 0.03291 0.01208 28 4XY -0.00268 0.00429 -0.00551 -0.00743 0.06107 29 4XZ -0.00352 0.06523 0.00786 0.00099 -0.00474 30 4YZ 0.01171 -0.03953 -0.01752 -0.02240 0.06393 31 3 C 1S -0.00553 0.01306 -0.00612 -0.01819 -0.01107 32 2S 0.01034 -0.08891 0.07032 0.16398 0.50895 33 2PX 0.15979 0.04950 -0.02562 -0.00075 -0.05759 34 2PY 0.21302 0.00237 -0.25635 -0.16909 -0.25837 35 2PZ -0.22298 0.06467 -0.29136 -0.28244 -0.26133 36 3S -0.49649 0.22631 0.51367 0.15059 -1.11590 37 3PX -0.46848 -0.01197 0.27035 0.03988 0.20960 38 3PY -0.67178 -0.03538 1.14360 0.74840 0.63759 39 3PZ 0.70078 -0.10605 1.05239 0.96477 0.65808 40 4XX -0.00822 0.04432 0.01352 0.03281 0.03612 41 4YY -0.03567 -0.02121 0.04283 0.02822 0.02250 42 4ZZ 0.02538 0.01333 -0.01397 -0.03300 0.01198 43 4XY -0.00234 -0.00445 -0.00567 -0.00756 -0.06120 44 4XZ 0.00372 0.06528 -0.00806 -0.00146 -0.00488 45 4YZ 0.01164 0.03933 -0.01745 -0.02249 -0.06379 46 4 H 1S -0.00135 0.03512 0.00014 -0.00024 0.07699 47 2S 0.00265 -0.04152 0.00079 0.00041 -0.07065 48 5 H 1S 0.00034 -0.26635 -0.00004 0.00001 0.15197 49 2S -0.00244 -0.39480 0.00023 0.00187 -0.15717 50 6 H 1S -0.08060 0.10671 0.17384 0.29605 -0.25871 51 2S -0.10230 -0.30024 -1.03394 -1.00953 1.13619 52 7 H 1S 0.08122 0.10552 -0.17435 -0.29691 -0.25817 53 2S 0.10030 -0.29380 1.03410 1.01088 1.13437 54 8 O 1S 0.00234 0.00790 0.00258 0.00553 0.01244 55 2S -0.06298 -0.25658 0.07360 0.04196 0.02715 56 2PX 0.06056 -0.11497 -0.02343 -0.03430 -0.04197 57 2PY 0.03987 0.16513 -0.01487 0.05986 0.12100 58 2PZ -0.06631 -0.17170 0.01530 0.05754 0.02524 59 3S 0.00365 0.07155 -0.34762 -0.21206 -0.26313 60 3PX 0.04214 0.21863 0.09149 0.12851 0.10864 61 3PY -0.00194 -0.33438 -0.07941 -0.14662 -0.35015 62 3PZ -0.01079 0.08073 -0.06621 -0.11012 -0.06724 63 4XX -0.02113 -0.09697 0.02568 -0.00526 0.02675 64 4YY -0.00190 -0.08508 0.00201 0.01538 -0.02997 65 4ZZ -0.02938 -0.06045 0.03130 0.02696 0.02939 66 4XY -0.00176 -0.04614 0.02090 0.02530 0.00418 67 4XZ -0.01740 -0.02517 0.00446 0.02163 0.01481 68 4YZ -0.00602 -0.01662 0.00432 0.00006 0.01250 69 9 O 1S -0.00238 0.00787 -0.00257 -0.00555 0.01244 70 2S 0.06256 -0.25695 -0.07289 -0.04050 0.02665 71 2PX -0.06086 -0.11462 0.02370 0.03477 -0.04276 72 2PY 0.04044 -0.16448 -0.01459 0.06102 -0.12148 73 2PZ 0.06614 -0.17214 -0.01495 -0.05660 0.02592 74 3S -0.00253 0.07325 0.34643 0.21111 -0.26355 75 3PX -0.04175 0.21769 -0.09162 -0.12948 0.10968 76 3PY -0.00271 0.33314 -0.07989 -0.14866 0.35099 77 3PZ 0.01078 0.08177 0.06604 0.10967 -0.06813 78 4XX 0.02113 -0.09696 -0.02544 0.00580 0.02674 79 4YY 0.00191 -0.08527 -0.00183 -0.01497 -0.03009 80 4ZZ 0.02900 -0.06055 -0.03102 -0.02648 0.02900 81 4XY -0.00184 0.04634 0.02079 0.02505 -0.00430 82 4XZ 0.01728 -0.02517 -0.00438 -0.02145 0.01465 83 4YZ -0.00588 0.01655 0.00428 -0.00006 -0.01256 84 10 C 1S -0.00425 -0.02738 0.01108 0.00284 0.00147 85 2S 0.03675 0.15816 -0.09045 -0.01909 -0.21303 86 2PX -0.44491 0.14956 -0.10379 0.52708 0.14709 87 2PY -0.27013 -0.00869 -0.08185 -0.16906 0.08244 88 2PZ -0.19335 -0.03921 -0.05178 -0.28763 -0.07614 89 3S -0.28347 0.53379 0.55333 -0.24002 0.68293 90 3PX 1.76289 -0.17302 0.19876 -1.45898 -0.23474 91 3PY 1.12487 -0.41153 0.23559 0.90754 -0.27282 92 3PZ 1.14766 0.00531 0.22283 1.26089 0.15228 93 4XX -0.01211 -0.05659 0.00749 -0.00050 -0.03146 94 4YY 0.02301 0.07260 0.00052 0.01246 -0.01310 95 4ZZ -0.01971 0.00383 0.00266 -0.01621 0.02253 96 4XY -0.00126 0.00792 -0.00340 0.01742 0.00937 97 4XZ -0.03402 0.05668 0.02078 -0.05674 0.00017 98 4YZ -0.00500 0.03144 0.00383 -0.00876 -0.02740 99 11 C 1S 0.00420 -0.02744 -0.01104 -0.00271 0.00152 100 2S -0.03651 0.15816 0.09069 0.01937 -0.21487 101 2PX 0.44353 0.14643 0.10358 -0.52899 0.14359 102 2PY -0.27050 0.00822 -0.08185 -0.16920 -0.08335 103 2PZ 0.19334 -0.03769 0.05209 0.28763 -0.07830 104 3S 0.28440 0.53500 -0.55577 0.23404 0.69198 105 3PX -1.76000 -0.16332 -0.19826 1.46279 -0.22722 106 3PY 1.12688 0.41274 0.23461 0.90679 0.27292 107 3PZ -1.14825 0.00061 -0.22330 -1.25860 0.15822 108 4XX 0.01208 -0.05675 -0.00730 0.00087 -0.03149 109 4YY -0.02298 0.07268 -0.00061 -0.01259 -0.01339 110 4ZZ 0.01968 0.00386 -0.00277 0.01600 0.02283 111 4XY -0.00131 -0.00787 -0.00341 0.01745 -0.00906 112 4XZ 0.03427 0.05682 -0.02084 0.05657 0.00066 113 4YZ -0.00531 -0.03143 0.00386 -0.00886 0.02797 114 12 C 1S -0.00194 0.00723 0.00748 -0.00090 0.00313 115 2S 0.10197 0.10685 -0.08939 0.16321 0.10068 116 2PX -0.12939 -0.06483 0.01015 -0.08878 0.07284 117 2PY -0.17676 0.05013 -0.00862 -0.09051 -0.06231 118 2PZ 0.30192 0.03965 -0.01425 0.21684 -0.02445 119 3S -1.31926 -0.35538 0.73895 -0.79991 -0.41844 120 3PX 0.67270 -0.13513 -0.15340 -0.31703 0.02298 121 3PY 0.65413 -0.02229 -0.58085 0.30869 0.34440 122 3PZ -1.45850 -0.65606 0.10429 -0.98517 -0.13359 123 4XX -0.02350 -0.03794 -0.02418 -0.01851 -0.00923 124 4YY 0.02313 0.00526 0.06649 0.02632 0.01737 125 4ZZ -0.02700 0.05429 -0.03687 0.00006 -0.00833 126 4XY 0.02872 0.01266 0.03643 0.01210 -0.01130 127 4XZ -0.02592 -0.01192 0.00304 -0.00969 0.01867 128 4YZ 0.00494 0.00141 0.02499 -0.01330 -0.01375 129 13 C 1S 0.01250 0.00740 0.02295 -0.00874 -0.01513 130 2S -0.12941 -0.05203 -0.05655 0.18454 0.32484 131 2PX 0.04657 -0.08931 0.20733 -0.11969 -0.21654 132 2PY 0.15798 0.05246 -0.41136 -0.00830 0.21239 133 2PZ -0.15138 -0.08376 0.50879 -0.14570 -0.32053 134 3S 0.51803 -0.45182 -1.39755 -0.44275 -0.68266 135 3PX -0.14425 0.06054 -1.00412 0.15903 0.50870 136 3PY -0.33360 -0.38347 1.91303 -0.43656 -0.43534 137 3PZ 0.87844 0.24402 -1.78073 0.54789 0.66701 138 4XX -0.01212 0.01702 0.00076 0.01958 0.00489 139 4YY 0.01565 -0.02268 -0.07386 0.00904 0.02069 140 4ZZ 0.00374 -0.00338 0.02505 0.00442 0.02031 141 4XY -0.00714 0.01073 -0.02300 0.00043 0.06026 142 4XZ 0.01644 0.01261 0.02856 0.00407 -0.02687 143 4YZ -0.01604 -0.04152 -0.02398 0.00114 0.04443 144 14 C 1S -0.01252 0.00742 -0.02294 0.00881 -0.01517 145 2S 0.13017 -0.05251 0.05671 -0.18437 0.32643 146 2PX -0.04691 -0.08957 -0.20718 0.12130 -0.21623 147 2PY 0.15734 -0.05227 -0.41027 -0.00748 -0.21220 148 2PZ 0.15118 -0.08477 -0.50885 0.14785 -0.31997 149 3S -0.51826 -0.44970 1.39820 0.44438 -0.69506 150 3PX 0.14620 0.06204 1.00492 -0.16358 0.50049 151 3PY -0.33062 0.38304 1.90895 -0.43937 0.43491 152 3PZ -0.87642 0.24667 1.78222 -0.55384 0.65782 153 4XX 0.01220 0.01694 -0.00081 -0.01960 0.00461 154 4YY -0.01564 -0.02275 0.07398 -0.00887 0.02109 155 4ZZ -0.00367 -0.00325 -0.02509 -0.00459 0.02004 156 4XY -0.00734 -0.01087 -0.02279 0.00073 -0.06054 157 4XZ -0.01638 0.01266 -0.02858 -0.00397 -0.02750 158 4YZ -0.01604 0.04141 -0.02373 0.00135 -0.04467 159 15 C 1S 0.00197 0.00718 -0.00751 0.00077 0.00266 160 2S -0.10226 0.10689 0.08898 -0.16365 0.10720 161 2PX 0.12932 -0.06544 -0.00947 0.08928 0.07402 162 2PY -0.17437 -0.05062 -0.00829 -0.09152 0.05287 163 2PZ -0.30227 0.03875 0.01399 -0.21715 -0.02484 164 3S 1.32039 -0.35568 -0.73663 0.80469 -0.42533 165 3PX -0.66966 -0.13240 0.15220 0.31727 0.01734 166 3PY 0.64678 0.02443 -0.58124 0.31296 -0.31780 167 3PZ 1.45856 -0.65392 -0.10344 0.98846 -0.13633 168 4XX 0.02337 -0.03777 0.02424 0.01873 -0.00821 169 4YY -0.02322 0.00511 -0.06667 -0.02651 0.01591 170 4ZZ 0.02710 0.05427 0.03689 -0.00016 -0.00732 171 4XY 0.02859 -0.01244 0.03624 0.01198 0.01115 172 4XZ 0.02591 -0.01193 -0.00296 0.00974 0.01906 173 4YZ 0.00486 -0.00138 0.02480 -0.01356 0.01323 174 16 H 1S -0.04815 -0.26725 0.07606 -0.13642 -0.10428 175 2S -0.75608 -0.00601 -0.29967 0.95957 0.01769 176 17 H 1S 0.04139 -0.35061 0.07813 -0.18869 0.05101 177 2S -0.37747 0.12630 -0.04878 1.11243 -0.41069 178 18 H 1S 0.12885 -0.00641 0.09362 0.03744 0.09420 179 2S -0.41342 0.07165 -0.04065 -0.15938 -0.23223 180 19 H 1S 0.02203 0.18716 0.33075 -0.12600 -0.30964 181 2S 0.21112 0.14425 -1.68808 0.54679 1.03071 182 20 H 1S -0.02195 0.18713 -0.33062 0.12695 -0.31035 183 2S -0.20856 0.14518 1.68674 -0.55274 1.02839 184 21 H 1S -0.12830 -0.00674 -0.09352 -0.03852 0.08734 185 2S 0.40998 0.07271 0.03980 0.16332 -0.20699 186 22 H 1S 0.04820 -0.26684 -0.07553 0.13841 -0.10270 187 2S 0.75487 -0.01067 0.30014 -0.96048 0.00806 188 23 H 1S -0.04222 -0.34959 -0.07745 0.18942 0.05238 189 2S 0.37939 0.12006 0.04923 -1.11050 -0.41073 96 97 98 99 100 V V V V V Eigenvalues -- 0.88446 0.88520 0.88709 0.89806 0.91382 1 1 C 1S -0.00137 -0.00013 0.00008 -0.01681 0.00575 2 2S 0.11453 0.00672 -0.00010 0.34517 -0.95905 3 2PX 0.15811 0.00924 0.00130 -0.02451 -0.45048 4 2PY -0.00136 0.01360 0.05815 -0.00007 0.00006 5 2PZ -0.09568 -0.00561 -0.00173 0.31338 -0.24974 6 3S -0.37736 -0.02271 0.00033 -0.90374 2.60480 7 3PX -0.29732 -0.01703 -0.00408 0.21056 0.67185 8 3PY 0.00120 0.00332 -0.18111 -0.00011 0.00051 9 3PZ 0.50199 0.03061 0.00491 -0.63959 0.15466 10 4XX 0.00017 0.00001 0.00005 0.01001 -0.01696 11 4YY -0.02867 -0.00186 -0.00018 0.05326 -0.06139 12 4ZZ 0.02656 0.00157 0.00030 -0.06107 0.01446 13 4XY -0.00001 0.00195 -0.01272 -0.00004 0.00004 14 4XZ 0.04069 0.00265 0.00016 0.00318 -0.00555 15 4YZ 0.00092 -0.01884 0.01640 0.00011 -0.00009 16 2 C 1S 0.00246 -0.00482 0.00749 0.00497 0.00013 17 2S -0.37929 -0.10850 -0.25147 -0.04381 -0.02191 18 2PX -0.08115 0.02728 -0.00901 0.06994 0.09924 19 2PY -0.17220 -0.07835 -0.09184 -0.09736 -0.06916 20 2PZ 0.28196 -0.00431 0.37702 -0.00092 0.07428 21 3S 0.92122 0.46754 0.66558 0.07987 0.08796 22 3PX 0.03434 -0.06299 0.00169 -0.17653 -0.23654 23 3PY 0.46427 -0.15061 0.25654 0.22568 0.08127 24 3PZ -0.50479 0.08874 -1.04992 -0.11535 -0.15282 25 4XX -0.02930 -0.00663 -0.03143 -0.00719 -0.01459 26 4YY -0.01541 -0.00316 -0.01793 0.01732 0.00752 27 4ZZ -0.01400 0.00012 0.01029 -0.02237 0.00085 28 4XY -0.04637 -0.00919 -0.00216 -0.00812 -0.01546 29 4XZ 0.01999 0.00632 0.01036 -0.02413 0.03464 30 4YZ -0.06440 0.00063 -0.02143 0.02712 0.00875 31 3 C 1S 0.00194 0.00521 -0.00756 0.00500 0.00010 32 2S -0.39291 0.05648 0.24876 -0.04339 -0.02123 33 2PX -0.07740 -0.03611 0.00667 0.06970 0.09953 34 2PY 0.18046 -0.05409 -0.09032 0.09614 0.06942 35 2PZ 0.28528 0.04154 -0.37347 -0.00142 0.07427 36 3S 0.98050 -0.34025 -0.65759 0.07803 0.08764 37 3PX 0.02620 0.06416 0.00176 -0.17623 -0.23630 38 3PY -0.44470 -0.21238 0.25237 -0.22404 -0.08152 39 3PZ -0.50632 -0.15791 1.04550 -0.11517 -0.15024 40 4XX -0.03020 0.00250 0.03117 -0.00706 -0.01450 41 4YY -0.01608 0.00102 0.01779 0.01755 0.00754 42 4ZZ -0.01372 -0.00181 -0.01031 -0.02264 0.00087 43 4XY 0.04711 -0.00298 -0.00200 0.00814 0.01541 44 4XZ 0.02088 -0.00370 -0.01005 -0.02431 0.03484 45 4YZ 0.06412 0.00917 -0.02068 -0.02716 -0.00864 46 4 H 1S -0.05144 -0.00296 0.00046 -0.12136 0.34708 47 2S 0.40963 0.02415 0.00305 0.03921 -1.26453 48 5 H 1S -0.00465 -0.00074 0.00110 -0.39986 0.39517 49 2S -0.32190 -0.01927 -0.00518 1.09933 -0.93501 50 6 H 1S 0.24593 0.02530 0.27995 -0.07478 -0.00295 51 2S -0.91531 -0.01884 -0.96331 -0.06972 -0.14613 52 7 H 1S 0.25068 0.00787 -0.27728 -0.07603 -0.00245 53 2S -0.92406 -0.10542 0.95546 -0.06770 -0.14557 54 8 O 1S -0.00677 -0.00141 0.00074 -0.00210 -0.00070 55 2S -0.00155 0.05257 0.03019 0.01608 -0.14999 56 2PX 0.03381 0.01265 -0.04308 0.03415 0.00866 57 2PY -0.08287 -0.05590 0.00122 -0.07922 0.21797 58 2PZ -0.00072 -0.01277 0.07992 0.00899 0.02327 59 3S 0.09453 -0.03174 -0.20351 0.09936 0.12750 60 3PX 0.00685 -0.02965 0.07872 -0.10962 -0.15061 61 3PY 0.22601 0.10459 -0.01157 0.19103 -0.31843 62 3PZ 0.02342 0.02601 -0.18136 0.02367 -0.09434 63 4XX -0.01700 0.00854 0.00994 0.01996 -0.04637 64 4YY 0.04343 0.01290 -0.00315 -0.01385 -0.03787 65 4ZZ -0.02521 0.02766 0.01227 0.02554 -0.07811 66 4XY 0.00011 -0.00694 0.01239 0.01131 -0.02720 67 4XZ -0.01979 0.00801 0.00551 0.01345 -0.01235 68 4YZ -0.01484 0.00407 0.00047 0.02857 -0.02706 69 9 O 1S -0.00689 0.00046 -0.00073 -0.00209 -0.00074 70 2S 0.00497 -0.05302 -0.03027 0.01531 -0.14971 71 2PX 0.03459 -0.00788 0.04339 0.03457 0.00856 72 2PY 0.08885 -0.04510 0.00087 0.07874 -0.21764 73 2PZ -0.00098 0.01190 -0.08002 0.00841 0.02325 74 3S 0.08713 0.04567 0.20255 0.10057 0.12762 75 3PX 0.00409 0.02884 -0.07766 -0.10961 -0.15143 76 3PY -0.23663 0.07407 -0.01135 -0.19039 0.31790 77 3PZ 0.02319 -0.02201 0.18141 0.02439 -0.09449 78 4XX -0.01568 -0.01092 -0.01015 0.01973 -0.04617 79 4YY 0.04445 -0.00742 0.00355 -0.01383 -0.03803 80 4ZZ -0.02166 -0.03094 -0.01260 0.02513 -0.07795 81 4XY 0.00058 -0.00681 0.01240 -0.01131 0.02720 82 4XZ -0.01870 -0.01054 -0.00576 0.01329 -0.01232 83 4YZ 0.01439 0.00605 0.00071 -0.02862 0.02711 84 10 C 1S -0.00446 -0.00127 0.00612 -0.00792 0.01275 85 2S -0.25901 0.09636 -0.07626 0.11588 0.04859 86 2PX 0.16550 0.02692 -0.30951 -0.45791 -0.25961 87 2PY 0.05115 0.04456 0.17776 0.02677 0.05509 88 2PZ -0.22619 0.22783 0.06457 0.10798 -0.08729 89 3S 0.68889 -0.48798 0.31161 0.28190 -0.28266 90 3PX -0.12908 -0.06275 0.61972 0.85759 0.44017 91 3PY -0.05209 -0.61072 -0.91297 -0.16472 0.14722 92 3PZ 0.29475 -0.87947 -0.51116 -0.35536 0.06848 93 4XX -0.02936 0.01727 0.02289 0.00440 0.02398 94 4YY -0.04057 0.00432 -0.01715 0.03685 -0.02463 95 4ZZ 0.02081 -0.01976 -0.00647 -0.01742 0.01596 96 4XY 0.06905 0.01555 -0.01340 -0.01034 -0.01553 97 4XZ -0.01344 -0.01102 0.03588 0.07613 0.01074 98 4YZ -0.06173 0.04537 -0.00061 -0.00312 -0.02986 99 11 C 1S -0.00452 0.00078 -0.00614 -0.00795 0.01275 100 2S -0.24680 -0.12377 0.07135 0.11577 0.04820 101 2PX 0.16027 -0.00753 0.31493 -0.45763 -0.26114 102 2PY -0.05864 0.03918 0.17605 -0.02569 -0.05490 103 2PZ -0.19607 -0.25211 -0.06820 0.10615 -0.08716 104 3S 0.63044 0.55611 -0.29794 0.28263 -0.28300 105 3PX -0.11819 0.04800 -0.62665 0.86002 0.44301 106 3PY 0.13809 -0.60370 -0.91003 0.15794 -0.14872 107 3PZ 0.18163 0.90659 0.51488 -0.34681 0.06827 108 4XX -0.02676 -0.02026 -0.02357 0.00400 0.02421 109 4YY -0.04013 -0.00915 0.01645 0.03689 -0.02474 110 4ZZ 0.01830 0.02207 0.00702 -0.01707 0.01573 111 4XY -0.07011 0.00727 -0.01467 0.01022 0.01557 112 4XZ -0.01387 0.00907 -0.03631 0.07598 0.01102 113 4YZ 0.05582 0.05206 0.00054 0.00340 0.02978 114 12 C 1S 0.00097 0.02138 -0.02361 0.01640 0.00615 115 2S -0.15327 -0.38326 0.20967 -0.23104 -0.11139 116 2PX -0.04677 -0.13109 -0.11729 -0.05396 0.01938 117 2PY -0.17290 -0.62752 0.14054 -0.23700 -0.26355 118 2PZ -0.03481 -0.12285 -0.21411 0.06284 -0.02695 119 3S -0.04841 -0.01035 -1.22648 0.36523 0.31437 120 3PX 0.11967 0.89059 0.94986 -0.22718 0.03745 121 3PY 0.60091 1.89507 -0.13217 0.79583 0.44614 122 3PZ -0.00434 0.94244 1.13531 -0.40564 0.33655 123 4XX -0.01681 -0.06543 0.01670 -0.05987 -0.03342 124 4YY 0.00499 0.07746 -0.04726 0.01942 0.04421 125 4ZZ -0.02561 -0.06211 0.02128 0.01058 -0.02957 126 4XY -0.00584 -0.03131 -0.04853 0.01326 -0.00562 127 4XZ -0.02121 -0.02939 -0.00825 -0.03225 -0.00744 128 4YZ -0.02936 -0.05582 -0.02244 0.00032 -0.01760 129 13 C 1S -0.01243 0.00053 -0.00717 -0.00842 -0.00498 130 2S -0.09531 -0.11141 0.11873 0.22294 -0.10261 131 2PX -0.20618 -0.19706 -0.33672 -0.09059 0.06214 132 2PY 0.11394 -0.10440 -0.16434 0.19075 -0.06370 133 2PZ -0.24259 -0.21491 -0.28136 -0.25559 -0.00498 134 3S 0.04432 1.07407 -0.04552 -0.89958 0.46104 135 3PX 0.49547 1.32824 1.38994 0.31689 0.05044 136 3PY -0.32321 0.60535 1.08022 -0.73306 0.14800 137 3PZ 0.55437 1.26172 1.14381 0.67688 0.08997 138 4XX -0.00208 0.02051 0.02330 0.04785 0.01916 139 4YY -0.02448 -0.02299 -0.01048 -0.00921 -0.01488 140 4ZZ 0.02118 0.02195 0.01937 -0.00769 -0.02187 141 4XY 0.03488 -0.00644 0.03065 0.00221 -0.02180 142 4XZ -0.03000 0.03677 0.00077 -0.00084 0.00508 143 4YZ 0.03842 -0.00190 0.02918 -0.00357 0.01494 144 14 C 1S -0.01240 -0.00178 0.00689 -0.00837 -0.00500 145 2S -0.10615 0.09331 -0.11946 0.22232 -0.10168 146 2PX -0.23338 0.17438 0.33210 -0.08879 0.06190 147 2PY -0.09851 -0.11356 -0.16734 -0.19133 0.06296 148 2PZ -0.27094 0.18968 0.27583 -0.25421 -0.00521 149 3S 0.17275 -1.04861 0.04514 -0.90194 0.45970 150 3PX 0.67086 -1.26726 -1.37773 0.30697 0.05081 151 3PY 0.23473 0.63202 1.08826 0.73825 -0.14387 152 3PZ 0.71838 -1.19862 -1.13079 0.67008 0.09018 153 4XX 0.00057 -0.02092 -0.02336 0.04766 0.01919 154 4YY -0.02694 0.01967 0.01000 -0.00911 -0.01476 155 4ZZ 0.02387 -0.01959 -0.01878 -0.00784 -0.02185 156 4XY -0.03440 -0.00950 0.02982 -0.00221 0.02176 157 4XZ -0.02556 -0.03979 -0.00132 -0.00094 0.00504 158 4YZ -0.03848 -0.00569 0.02843 0.00364 -0.01494 159 15 C 1S 0.00314 -0.02128 0.02359 0.01637 0.00618 160 2S -0.19447 0.36249 -0.21119 -0.23007 -0.11125 161 2PX -0.06321 0.12374 0.11781 -0.05350 0.02063 162 2PY 0.24372 -0.60559 0.14369 0.23477 0.26400 163 2PZ -0.05215 0.11674 0.21340 0.06475 -0.02643 164 3S -0.06963 0.00781 1.22356 0.36715 0.31517 165 3PX 0.23799 -0.86876 -0.94717 -0.23269 0.03420 166 3PY -0.82046 1.82419 -0.14040 -0.78797 -0.44786 167 3PZ 0.12159 -0.92927 -1.13517 -0.41674 0.33378 168 4XX -0.02398 0.06328 -0.01722 -0.05975 -0.03332 169 4YY 0.01315 -0.07636 0.04777 0.01919 0.04419 170 4ZZ -0.03246 0.05856 -0.02187 0.01082 -0.02955 171 4XY 0.01040 -0.03062 -0.04827 -0.01345 0.00588 172 4XZ -0.02457 0.02648 0.00802 -0.03227 -0.00721 173 4YZ 0.03618 -0.05238 -0.02168 -0.00057 0.01774 174 16 H 1S -0.22302 0.03359 0.24051 0.08424 0.20339 175 2S 0.08292 0.21836 -0.70758 -0.71826 -0.26752 176 17 H 1S 0.31470 0.03497 0.13770 -0.28620 0.11449 177 2S -0.60705 -0.40494 -0.36362 0.78087 0.15520 178 18 H 1S 0.10795 0.40603 -0.18680 0.23061 0.27815 179 2S -0.48616 -1.63309 0.49723 -0.77446 -0.58649 180 19 H 1S -0.16747 -0.02883 -0.16017 0.01039 0.02079 181 2S 0.68857 0.50541 0.74324 0.79213 -0.07482 182 20 H 1S -0.17224 0.01286 0.15561 0.01127 0.02034 183 2S 0.75617 -0.43813 -0.72837 0.78733 -0.07246 184 21 H 1S 0.15227 -0.39271 0.18971 0.22950 0.27839 185 2S -0.66838 1.57259 -0.50664 -0.76923 -0.58719 186 22 H 1S -0.21324 -0.05855 -0.24518 0.08249 0.20490 187 2S 0.09162 -0.20630 0.71167 -0.71798 -0.27065 188 23 H 1S 0.32027 0.00364 -0.13103 -0.28683 0.11530 189 2S -0.66100 0.33194 0.34852 0.78307 0.15220 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94029 0.95122 1.00794 1.01440 1 1 C 1S 0.00001 0.00221 0.00002 0.00000 0.03072 2 2S 0.00059 -0.06398 0.00164 0.00090 0.54774 3 2PX 0.00088 0.13783 0.00075 0.00066 0.00701 4 2PY -0.01823 0.00012 -0.11487 -0.01184 0.00088 5 2PZ 0.00025 0.00193 0.00046 0.00044 -0.00335 6 3S -0.00241 -0.06993 -0.00478 -0.00217 -1.11985 7 3PX -0.00028 0.08441 -0.00015 -0.00189 0.03150 8 3PY 0.12174 -0.00119 0.44941 -0.05076 -0.00267 9 3PZ 0.00100 0.31951 -0.00006 -0.00073 -0.07543 10 4XX -0.00003 -0.01127 -0.00002 0.00027 -0.00438 11 4YY -0.00016 -0.05703 0.00006 0.00017 0.05963 12 4ZZ 0.00020 0.04842 0.00009 -0.00024 0.04972 13 4XY -0.04028 0.00006 0.04887 -0.01244 0.00004 14 4XZ 0.00009 0.02226 0.00012 0.00028 -0.00593 15 4YZ 0.02862 -0.00014 -0.01799 0.01848 -0.00038 16 2 C 1S 0.00266 -0.01087 0.00759 -0.01584 0.00967 17 2S -0.10641 0.13826 -0.13105 -0.81425 0.22010 18 2PX -0.06180 -0.16595 -0.02494 0.07774 -0.09827 19 2PY 0.19559 0.15562 0.10351 0.03316 -0.02754 20 2PZ 0.04414 -0.26778 0.05735 0.15591 -0.01290 21 3S 0.20692 -0.52906 0.06118 2.52063 -0.44574 22 3PX -0.08501 0.23783 -0.23073 -0.17149 0.29507 23 3PY -0.48171 -0.37622 -0.16699 -0.52454 -0.13779 24 3PZ -0.86664 0.52396 -0.70164 -0.65711 0.06797 25 4XX 0.00900 0.02847 -0.01585 -0.03447 -0.02803 26 4YY 0.01796 0.00015 0.00433 -0.01007 0.03120 27 4ZZ -0.04435 -0.01201 -0.01946 -0.05318 0.02134 28 4XY 0.00064 -0.05105 -0.00001 0.00127 0.05782 29 4XZ -0.05264 -0.01020 -0.03507 -0.04569 -0.03813 30 4YZ 0.02817 0.04378 0.02393 0.00548 -0.03687 31 3 C 1S -0.00273 -0.01079 -0.00756 0.01579 0.00953 32 2S 0.10821 0.13771 0.13158 0.81358 0.22083 33 2PX 0.06022 -0.16691 0.02433 -0.07841 -0.09967 34 2PY 0.19420 -0.15715 0.10325 0.03349 0.02877 35 2PZ -0.04607 -0.26752 -0.05820 -0.15573 -0.01252 36 3S -0.21339 -0.52736 -0.06438 -2.52051 -0.45383 37 3PX 0.08757 0.23917 0.23195 0.17192 0.29603 38 3PY -0.47960 0.38069 -0.16706 -0.52560 0.12962 39 3PZ 0.86958 0.51802 0.70212 0.65505 0.06368 40 4XX -0.00874 0.02850 0.01592 0.03435 -0.02806 41 4YY -0.01793 0.00055 -0.00431 0.01010 0.03089 42 4ZZ 0.04421 -0.01239 0.01946 0.05301 0.02121 43 4XY 0.00110 0.05106 0.00026 0.00127 -0.05776 44 4XZ 0.05254 -0.01048 0.03488 0.04567 -0.03878 45 4YZ 0.02749 -0.04397 0.02362 0.00568 0.03681 46 4 H 1S -0.00079 -0.15615 -0.00079 -0.00003 0.00075 47 2S 0.00152 0.13989 0.00198 0.00127 0.32712 48 5 H 1S -0.00011 0.09047 -0.00042 -0.00149 0.13804 49 2S -0.00026 -0.37431 0.00157 0.00310 0.11153 50 6 H 1S -0.27830 -0.18499 -0.14112 -0.02197 0.14098 51 2S -0.00754 0.70124 -0.15809 -0.71385 0.12676 52 7 H 1S 0.27639 -0.18645 0.14056 0.02193 0.13947 53 2S 0.01430 0.70131 0.16050 0.71304 0.12537 54 8 O 1S 0.00952 -0.00334 0.00859 0.00798 -0.00259 55 2S 0.01625 0.02276 -0.14145 0.09415 0.01701 56 2PX -0.13658 0.00557 0.10147 0.01832 0.06851 57 2PY 0.01864 -0.14690 0.11210 0.05929 0.12692 58 2PZ 0.04519 0.05069 -0.21547 -0.06300 -0.01962 59 3S -0.33810 -0.02684 0.05058 -0.15541 0.12837 60 3PX 0.38641 0.03303 0.11394 -0.00577 -0.11195 61 3PY -0.05644 0.16110 -0.18404 -0.08499 -0.11994 62 3PZ 0.00631 -0.08097 0.32915 0.00316 0.04948 63 4XX 0.01963 0.00608 -0.07367 0.04031 0.00280 64 4YY 0.03577 0.02166 -0.00343 0.06414 -0.00308 65 4ZZ -0.03842 0.00250 -0.02747 -0.00593 0.00274 66 4XY -0.01730 0.00609 -0.00536 -0.01232 0.04032 67 4XZ -0.00842 -0.02930 -0.01722 0.04137 0.00391 68 4YZ -0.00034 -0.02003 -0.00114 -0.02098 0.01876 69 9 O 1S -0.00956 -0.00328 -0.00863 -0.00802 -0.00260 70 2S -0.01611 0.02229 0.14161 -0.09504 0.01398 71 2PX 0.13693 0.00508 -0.10047 -0.01797 0.06634 72 2PY 0.01996 0.14665 0.11270 0.05881 -0.12947 73 2PZ -0.04468 0.05086 0.21540 0.06434 -0.01952 74 3S 0.33836 -0.02787 -0.04953 0.15691 0.13451 75 3PX -0.38663 0.03558 -0.11524 0.00498 -0.10773 76 3PY -0.05775 -0.16073 -0.18516 -0.08412 0.12450 77 3PZ -0.00707 -0.08058 -0.32897 -0.00542 0.04970 78 4XX -0.01960 0.00591 0.07376 -0.04084 0.00198 79 4YY -0.03562 0.02173 0.00354 -0.06422 -0.00360 80 4ZZ 0.03844 0.00224 0.02753 0.00565 0.00120 81 4XY -0.01745 -0.00587 -0.00566 -0.01211 -0.04028 82 4XZ 0.00820 -0.02940 0.01709 -0.04142 0.00370 83 4YZ -0.00038 0.02009 -0.00114 -0.02137 -0.01871 84 10 C 1S 0.02670 -0.02139 -0.01209 0.00232 0.00029 85 2S -0.58024 -0.16954 0.33000 0.23009 0.47009 86 2PX 0.06481 0.12028 0.18194 0.07832 0.05714 87 2PY 0.27510 0.02981 0.00159 -0.01355 -0.05771 88 2PZ -0.22364 -0.13421 0.13717 0.08972 0.24257 89 3S 1.42264 0.73179 -0.29045 -0.84877 -1.37487 90 3PX -0.13493 -0.30907 -0.09466 -0.66548 -0.11293 91 3PY -1.15322 -0.16069 -0.81332 -0.22224 0.15092 92 3PZ -0.07795 0.05207 -0.72050 -0.15181 -0.08544 93 4XX 0.00346 -0.03272 -0.06431 0.02535 -0.07394 94 4YY -0.04811 0.00052 0.01256 0.00852 0.07124 95 4ZZ -0.00401 -0.01719 0.09220 -0.00734 0.07060 96 4XY 0.00654 0.05397 0.03020 -0.02370 -0.03549 97 4XZ -0.06435 -0.00433 -0.02211 0.07113 0.00536 98 4YZ -0.01591 0.01521 0.00654 0.00030 -0.03398 99 11 C 1S -0.02684 -0.02125 0.01199 -0.00229 0.00033 100 2S 0.57921 -0.17350 -0.32931 -0.23277 0.47156 101 2PX -0.06452 0.12031 -0.18170 -0.07931 0.05677 102 2PY 0.27449 -0.03143 0.00202 -0.01438 0.05748 103 2PZ 0.22334 -0.13586 -0.13688 -0.09066 0.24372 104 3S -1.41789 0.74297 0.29206 0.85402 -1.37831 105 3PX 0.13338 -0.30542 0.09344 0.66774 -0.11578 106 3PY -1.15184 0.16814 -0.81289 -0.22136 -0.14764 107 3PZ 0.07688 0.05181 0.71882 0.15372 -0.08999 108 4XX -0.00385 -0.03302 0.06398 -0.02504 -0.07372 109 4YY 0.04821 0.00028 -0.01230 -0.00887 0.07117 110 4ZZ 0.00400 -0.01699 -0.09207 0.00702 0.07071 111 4XY 0.00622 -0.05412 0.03001 -0.02325 0.03560 112 4XZ 0.06429 -0.00521 0.02248 -0.07103 0.00560 113 4YZ -0.01594 -0.01506 0.00665 0.00049 0.03391 114 12 C 1S -0.00664 -0.00247 -0.01119 -0.00771 0.00074 115 2S -0.19264 -0.44864 0.08916 -0.43022 -0.03814 116 2PX -0.19654 0.04340 -0.30448 -0.04126 -0.10277 117 2PY -0.04462 -0.38648 0.15227 -0.08609 -0.05145 118 2PZ -0.10040 0.01498 -0.18332 0.09716 -0.04382 119 3S 0.45419 1.18177 -1.32907 2.10754 -0.29517 120 3PX 0.90081 -0.28943 1.62765 -0.82738 0.60173 121 3PY 0.21486 0.81463 -0.13721 0.22326 -0.44682 122 3PZ 0.83410 -0.55374 1.55261 -0.49679 0.59461 123 4XX -0.03658 -0.04909 0.00146 0.04630 -0.04206 124 4YY -0.04180 0.00245 -0.02671 -0.08312 0.09387 125 4ZZ 0.04555 -0.02328 0.00241 0.00321 -0.06583 126 4XY 0.00990 0.02765 0.01687 -0.05929 -0.03017 127 4XZ -0.02723 -0.01969 -0.07267 0.00953 0.02947 128 4YZ -0.01718 0.00157 -0.01099 0.04267 -0.04299 129 13 C 1S 0.00094 0.00625 0.00337 -0.01332 -0.01534 130 2S -0.33767 -0.25354 -0.25484 -0.46805 -0.49547 131 2PX 0.00634 0.10595 -0.04319 0.12721 -0.10280 132 2PY -0.06985 -0.07985 -0.27261 0.27507 -0.19425 133 2PZ 0.04284 0.18651 -0.06747 0.14914 0.07577 134 3S 1.22602 0.00418 0.85356 1.85882 1.67489 135 3PX 0.12526 -0.23368 0.91530 -1.13443 0.08581 136 3PY 0.46844 -0.26914 2.07121 -2.33916 0.98504 137 3PZ 0.05879 -0.30737 0.84559 -1.23842 -0.24966 138 4XX -0.00629 -0.01925 0.00076 -0.02098 -0.01977 139 4YY -0.01691 -0.04785 -0.03755 0.02597 -0.02331 140 4ZZ -0.02331 0.03330 0.01384 -0.06160 -0.02422 141 4XY 0.01112 -0.02325 0.01300 0.00568 -0.00854 142 4XZ 0.00260 0.03595 0.03198 -0.06796 -0.02819 143 4YZ 0.00706 -0.08460 0.01221 0.03129 0.05317 144 14 C 1S -0.00091 0.00628 -0.00336 0.01321 -0.01531 145 2S 0.33565 -0.25661 0.25411 0.46390 -0.49465 146 2PX -0.00563 0.10577 0.04287 -0.12734 -0.10295 147 2PY -0.06920 0.08090 -0.27288 0.27633 0.19492 148 2PZ -0.04131 0.18678 0.06740 -0.14929 0.07539 149 3S -1.22578 0.01405 -0.85590 -1.84284 1.67244 150 3PX -0.12667 -0.22991 -0.91393 1.13529 0.08869 151 3PY 0.47022 0.25958 2.07520 -2.34793 -0.98896 152 3PZ -0.06133 -0.30324 -0.84381 1.23820 -0.24852 153 4XX 0.00615 -0.01929 -0.00077 0.02111 -0.01982 154 4YY 0.01651 -0.04835 0.03732 -0.02646 -0.02325 155 4ZZ 0.02355 0.03344 -0.01372 0.06143 -0.02409 156 4XY 0.01137 0.02301 0.01320 0.00525 0.00859 157 4XZ -0.00231 0.03623 -0.03185 0.06783 -0.02808 158 4YZ 0.00768 0.08442 0.01260 0.03079 -0.05317 159 15 C 1S 0.00657 -0.00255 0.01119 0.00775 0.00066 160 2S 0.18980 -0.44883 -0.08990 0.43342 -0.03857 161 2PX 0.19710 0.04123 0.30457 0.04002 -0.10209 162 2PY -0.04282 0.38582 0.15172 -0.08648 0.05221 163 2PZ 0.10024 0.01491 0.18375 -0.09804 -0.04485 164 3S -0.44545 1.17701 1.33191 -2.12219 -0.29452 165 3PX -0.90290 -0.27778 -1.62880 0.83262 0.60242 166 3PY 0.21324 -0.81338 -0.13288 0.22202 0.44373 167 3PZ -0.83704 -0.54819 -1.55618 0.50340 0.60119 168 4XX 0.03628 -0.04954 -0.00159 -0.04656 -0.04183 169 4YY 0.04189 0.00221 0.02678 0.08346 0.09362 170 4ZZ -0.04575 -0.02289 -0.00243 -0.00296 -0.06595 171 4XY 0.00972 -0.02790 0.01671 -0.05910 0.03025 172 4XZ 0.02705 -0.02017 0.07266 -0.00984 0.02954 173 4YZ -0.01715 -0.00122 -0.01106 0.04295 0.04332 174 16 H 1S 0.22080 -0.23264 -0.43821 0.12919 -0.24124 175 2S -0.50167 0.26622 0.59481 0.23603 0.59948 176 17 H 1S -0.50854 -0.05130 0.05825 0.23841 -0.19834 177 2S 1.05366 -0.36207 -0.10096 -0.24389 0.44844 178 18 H 1S -0.02839 0.19382 -0.14237 -0.13027 0.39310 179 2S -0.15051 -0.96829 0.38170 -0.15498 -0.14046 180 19 H 1S 0.03678 0.32914 0.13470 -0.22560 -0.25423 181 2S -0.32811 -0.57575 -0.29856 -0.22982 -0.46507 182 20 H 1S -0.03435 0.33009 -0.13376 0.22502 -0.25375 183 2S 0.32312 -0.57913 0.29736 0.22854 -0.46401 184 21 H 1S 0.02944 0.19334 0.14254 0.13044 0.39263 185 2S 0.14538 -0.96744 -0.38220 0.15743 -0.14133 186 22 H 1S -0.22228 -0.23263 0.43674 -0.12680 -0.24042 187 2S 0.50241 0.26226 -0.59407 -0.24322 0.60096 188 23 H 1S 0.50799 -0.05551 -0.05969 -0.23759 -0.19684 189 2S -1.05544 -0.35470 0.10189 0.24270 0.44545 106 107 108 109 110 V V V V V Eigenvalues -- 1.02297 1.02722 1.09206 1.09919 1.11415 1 1 C 1S -0.00014 -0.00100 0.00025 0.02839 -0.03481 2 2S -0.00109 0.28367 0.00455 0.55341 -0.49405 3 2PX 0.00147 0.33924 0.00095 0.10059 -0.03337 4 2PY 0.25323 -0.00132 0.00510 0.00006 0.00001 5 2PZ 0.00078 0.09391 -0.00046 -0.02684 0.02137 6 3S 0.00081 -0.94587 -0.01260 -1.65010 0.76785 7 3PX -0.00423 -1.00425 -0.00316 -0.29787 0.20804 8 3PY -0.75488 0.00428 0.36871 -0.00207 -0.00067 9 3PZ -0.00127 -0.17194 0.00009 -0.32284 -0.47118 10 4XX 0.00055 0.12181 0.00024 0.01948 -0.10772 11 4YY 0.00014 0.04712 0.00013 0.02848 0.00342 12 4ZZ -0.00090 -0.11862 0.00025 0.01470 -0.03336 13 4XY -0.00349 0.00000 -0.14954 0.00111 -0.00012 14 4XZ 0.00023 0.04062 -0.00033 -0.05209 -0.15567 15 4YZ -0.10162 0.00059 0.05845 -0.00050 0.00040 16 2 C 1S 0.01050 -0.00076 -0.00458 0.00910 0.01454 17 2S -0.10680 0.04634 0.08505 -0.21135 0.32794 18 2PX 0.18613 -0.06449 -0.06097 0.13970 -0.16827 19 2PY 0.18798 0.06742 0.01298 0.00760 -0.05635 20 2PZ 0.04694 -0.09649 0.13389 0.01248 0.05957 21 3S 1.28422 -0.25593 -0.37495 0.45016 -0.03902 22 3PX -0.36767 0.04172 -0.16352 0.21851 0.43874 23 3PY -1.23352 -0.17730 0.21606 -0.03897 0.33357 24 3PZ 0.10645 0.17301 -1.09928 0.12485 -0.13178 25 4XX 0.01135 0.00977 0.04166 0.05105 -0.02840 26 4YY 0.01917 -0.00778 -0.00432 -0.05476 0.04711 27 4ZZ 0.02229 0.00399 -0.05020 0.04446 0.02878 28 4XY -0.00706 0.01575 0.01296 -0.01737 0.01438 29 4XZ 0.07252 0.01494 -0.01473 -0.01265 0.00878 30 4YZ -0.00037 -0.04922 0.00249 0.05327 0.08907 31 3 C 1S -0.01059 -0.00076 0.00469 0.00899 0.01459 32 2S 0.10574 0.04132 -0.08754 -0.21023 0.33032 33 2PX -0.18601 -0.06246 0.06273 0.13857 -0.16806 34 2PY 0.18729 -0.06897 0.01277 -0.00815 0.05719 35 2PZ -0.04781 -0.09541 -0.13341 0.01401 0.05959 36 3S -1.28381 -0.23076 0.37873 0.44864 -0.05334 37 3PX 0.36577 0.03784 0.16622 0.21873 0.43265 38 3PY -1.23262 0.19114 0.21600 0.03748 -0.34093 39 3PZ -0.10749 0.17175 1.10100 0.11358 -0.13437 40 4XX -0.01121 0.00971 -0.04051 0.05167 -0.02864 41 4YY -0.01940 -0.00783 0.00356 -0.05460 0.04738 42 4ZZ -0.02241 0.00416 0.05037 0.04360 0.02852 43 4XY -0.00674 -0.01572 0.01332 0.01715 -0.01444 44 4XZ -0.07212 0.01539 0.01448 -0.01277 0.00869 45 4YZ -0.00004 0.04919 0.00186 -0.05358 -0.08909 46 4 H 1S -0.00008 0.03431 0.00095 0.10089 -0.05027 47 2S 0.00121 0.62653 0.00434 0.47118 -0.32717 48 5 H 1S -0.00282 -0.47973 0.00086 0.10610 -0.03807 49 2S 0.00418 1.02074 0.00229 0.55827 0.19814 50 6 H 1S 0.07694 -0.00190 -0.24449 0.08855 -0.02601 51 2S 0.14418 0.16968 -0.29741 -0.04539 -0.02329 52 7 H 1S -0.07797 -0.00117 0.24557 0.08520 -0.02638 53 2S -0.14343 0.16757 0.29798 -0.04706 -0.02420 54 8 O 1S 0.00630 -0.00087 -0.00158 0.00679 0.01300 55 2S 0.45917 -0.13171 0.00522 0.07728 0.21766 56 2PX 0.26678 -0.05683 -0.34364 -0.02919 0.07755 57 2PY -0.37389 0.06800 -0.25134 0.11645 -0.13239 58 2PZ -0.03914 0.06661 0.26208 -0.31669 -0.41462 59 3S -1.13241 0.12245 -0.18446 -0.24642 -0.75707 60 3PX -0.45443 0.16173 0.71760 0.24346 -0.11863 61 3PY 0.65931 -0.21298 0.38676 -0.20607 0.16377 62 3PZ 0.00395 -0.18347 -0.30105 0.62220 0.72773 63 4XX 0.12913 -0.07453 0.09925 0.01209 0.14809 64 4YY 0.09167 -0.03629 -0.04601 0.03154 -0.03215 65 4ZZ 0.21119 -0.01776 -0.04750 0.00780 0.08787 66 4XY 0.01476 -0.05148 0.01395 0.00630 0.04815 67 4XZ 0.00419 -0.00435 -0.06609 0.02123 0.00938 68 4YZ 0.01386 0.04614 0.00108 -0.01454 -0.02449 69 9 O 1S -0.00630 -0.00076 0.00162 0.00670 0.01304 70 2S -0.46064 -0.12674 -0.00484 0.07646 0.21730 71 2PX -0.26772 -0.05407 0.34252 -0.03409 0.07847 72 2PY -0.37341 -0.06499 -0.25272 -0.11264 0.13233 73 2PZ 0.03950 0.06582 -0.26528 -0.31272 -0.41710 74 3S 1.13293 0.11073 0.18376 -0.24519 -0.75906 75 3PX 0.45617 0.15708 -0.71310 0.25249 -0.11843 76 3PY 0.65982 0.20762 0.38922 0.19957 -0.16314 77 3PZ -0.00546 -0.18317 0.30749 0.61697 0.73259 78 4XX -0.12977 -0.07302 -0.09965 0.01326 0.14750 79 4YY -0.09213 -0.03495 0.04643 0.03060 -0.03219 80 4ZZ -0.21136 -0.01589 0.04755 0.00683 0.08822 81 4XY 0.01557 0.05137 0.01388 -0.00651 -0.04812 82 4XZ -0.00429 -0.00396 0.06644 0.02030 0.00919 83 4YZ 0.01376 -0.04616 0.00131 0.01461 0.02428 84 10 C 1S -0.00743 0.00469 -0.01159 0.00044 -0.01160 85 2S -0.10815 -0.35592 0.24904 -0.11179 -0.31904 86 2PX 0.06207 -0.01882 0.07941 0.16431 -0.13911 87 2PY 0.06621 0.23725 -0.11547 0.08695 0.02956 88 2PZ -0.06036 -0.26292 0.10652 -0.06520 -0.03417 89 3S 0.36455 0.97580 -0.34309 0.07478 0.76955 90 3PX 0.04637 0.02844 -0.45978 -0.24018 0.42757 91 3PY -0.19686 -0.39144 0.34383 -0.19173 -0.19046 92 3PZ 0.15534 0.59296 -0.31959 0.52083 0.12535 93 4XX -0.01626 0.01523 -0.02906 -0.01038 -0.01836 94 4YY -0.00458 -0.03546 0.02062 -0.00074 -0.04180 95 4ZZ -0.00509 -0.02503 0.03158 -0.00595 0.00581 96 4XY 0.01150 -0.11389 0.01191 -0.09030 -0.03019 97 4XZ -0.01811 0.01703 -0.02228 -0.02372 0.05774 98 4YZ -0.00522 -0.01914 0.01983 -0.04177 -0.05639 99 11 C 1S 0.00744 0.00464 0.01173 0.00035 -0.01176 100 2S 0.10117 -0.35656 -0.24731 -0.10776 -0.32268 101 2PX -0.06277 -0.01750 -0.07648 0.16512 -0.13869 102 2PY 0.06352 -0.23761 -0.11609 -0.08530 -0.03007 103 2PZ 0.05607 -0.26380 -0.10688 -0.06347 -0.03570 104 3S -0.34309 0.97676 0.33354 0.06909 0.78259 105 3PX -0.04563 0.02253 0.45482 -0.24615 0.42555 106 3PY -0.19123 0.39502 0.34325 0.18354 0.19255 107 3PZ -0.15019 0.59457 0.32736 0.51386 0.13045 108 4XX 0.01681 0.01540 0.02899 -0.01062 -0.01837 109 4YY 0.00374 -0.03565 -0.02032 -0.00061 -0.04212 110 4ZZ 0.00441 -0.02522 -0.03150 -0.00541 0.00568 111 4XY 0.01220 0.11387 0.01285 0.09012 0.03008 112 4XZ 0.01831 0.01757 0.02179 -0.02396 0.05831 113 4YZ -0.00542 0.01921 0.02040 0.04145 0.05639 114 12 C 1S 0.01110 0.00049 -0.01229 -0.02070 -0.01140 115 2S 0.20751 0.22145 0.11170 -0.82760 0.05662 116 2PX -0.13629 -0.11853 0.05119 0.03315 -0.00517 117 2PY 0.06565 -0.10403 0.05000 -0.04030 0.11231 118 2PZ 0.01928 -0.06940 -0.05359 0.10245 -0.05784 119 3S -0.97726 -1.03237 -0.32380 2.75595 -0.53190 120 3PX 0.49831 0.72773 0.15763 -0.40669 0.17667 121 3PY -0.01336 0.02628 -0.37354 -0.60976 -0.13605 122 3PZ 0.26042 0.58320 0.38125 -0.35994 0.15834 123 4XX -0.00487 -0.01558 -0.03830 0.02480 -0.01696 124 4YY 0.01060 0.04122 0.02354 -0.02349 0.02728 125 4ZZ 0.02277 -0.01544 0.00524 -0.09201 -0.01678 126 4XY -0.00807 0.00187 -0.00954 -0.02563 0.03110 127 4XZ -0.01055 -0.01616 -0.02302 0.01925 -0.03553 128 4YZ -0.00514 -0.00426 0.00516 0.02563 -0.05505 129 13 C 1S -0.00453 -0.01297 -0.00831 0.01558 -0.01728 130 2S -0.29831 -0.43320 -0.29272 0.56434 -0.48769 131 2PX 0.02387 0.00547 -0.01797 0.08166 -0.10445 132 2PY 0.00006 -0.15868 0.03436 -0.01738 0.00872 133 2PZ -0.01070 0.05127 -0.01636 0.12201 0.00934 134 3S 1.19921 1.76566 0.80951 -1.77812 0.98341 135 3PX 0.09838 0.20407 0.10107 -0.69950 0.27361 136 3PY 0.21618 0.74235 0.17687 -0.14729 0.16277 137 3PZ 0.23234 0.11432 0.02565 -0.70490 0.05088 138 4XX 0.00162 0.00951 0.00593 -0.00609 -0.04639 139 4YY -0.00578 -0.04091 -0.00394 0.09252 -0.05717 140 4ZZ -0.02824 -0.03179 -0.03412 -0.01827 0.05693 141 4XY 0.00603 0.01950 0.00279 -0.08259 0.01811 142 4XZ -0.00387 -0.00905 -0.01768 0.01961 -0.02806 143 4YZ 0.01047 0.04136 0.00571 0.01720 -0.01931 144 14 C 1S 0.00452 -0.01311 0.00855 0.01557 -0.01725 145 2S 0.29680 -0.43891 0.30217 0.56386 -0.48758 146 2PX -0.02317 0.00654 0.01931 0.08109 -0.10473 147 2PY 0.00021 0.15732 0.03467 0.01708 -0.00843 148 2PZ 0.01083 0.05217 0.01786 0.12121 0.00912 149 3S -1.19258 1.78874 -0.83604 -1.78278 0.98325 150 3PX -0.09622 0.19701 -0.11135 -0.69302 0.27241 151 3PY 0.21714 -0.73117 0.17793 0.13975 -0.16660 152 3PZ -0.22863 0.10739 -0.03563 -0.69871 0.04784 153 4XX -0.00130 0.00935 -0.00583 -0.00583 -0.04622 154 4YY 0.00536 -0.04071 0.00542 0.09237 -0.05722 155 4ZZ 0.02810 -0.03251 0.03365 -0.01840 0.05678 156 4XY 0.00567 -0.01969 0.00413 0.08287 -0.01818 157 4XZ 0.00402 -0.00954 0.01797 0.01972 -0.02810 158 4YZ 0.01060 -0.04174 0.00516 -0.01678 0.01889 159 15 C 1S -0.01106 0.00052 0.01198 -0.02081 -0.01136 160 2S -0.20405 0.22098 -0.12372 -0.82605 0.05754 161 2PX 0.13569 -0.11997 -0.05045 0.03481 -0.00618 162 2PY 0.06633 0.10473 0.05056 0.03826 -0.11113 163 2PZ -0.01929 -0.06863 0.05485 0.10184 -0.05863 164 3S 0.96591 -1.02771 0.36624 2.74790 -0.53199 165 3PX -0.49526 0.72678 -0.16260 -0.40387 0.17723 166 3PY -0.01752 -0.03032 -0.36248 0.61984 0.13415 167 3PZ -0.26078 0.58393 -0.38418 -0.35421 0.16326 168 4XX 0.00482 -0.01528 0.03865 0.02424 -0.01705 169 4YY -0.01079 0.04083 -0.02383 -0.02287 0.02745 170 4ZZ -0.02229 -0.01523 -0.00656 -0.09217 -0.01671 171 4XY -0.00835 -0.00131 -0.00910 0.02548 -0.03075 172 4XZ 0.01021 -0.01613 0.02340 0.01887 -0.03509 173 4YZ -0.00542 0.00427 0.00451 -0.02562 0.05504 174 16 H 1S -0.06778 0.43255 -0.29284 0.14327 0.09171 175 2S -0.10085 -1.12834 0.88309 -0.23551 -0.75155 176 17 H 1S -0.06400 0.07313 0.17667 -0.05152 -0.00882 177 2S 0.28148 -0.47158 -0.23219 -0.37775 -0.01611 178 18 H 1S 0.03576 0.12734 0.05228 0.10706 -0.09566 179 2S 0.20955 0.00640 0.25056 -0.29908 0.19367 180 19 H 1S -0.03383 -0.04194 -0.08826 -0.10313 -0.02413 181 2S -0.14794 -0.34795 -0.10014 -0.10749 -0.16449 182 20 H 1S 0.03583 -0.04399 0.08612 -0.10210 -0.02591 183 2S 0.14751 -0.35106 0.09925 -0.10617 -0.16526 184 21 H 1S -0.03738 0.12678 -0.05005 0.10840 -0.09490 185 2S -0.20860 0.00649 -0.25485 -0.29375 0.19183 186 22 H 1S 0.07318 0.43342 0.29413 0.13961 0.09268 187 2S 0.08624 -1.12850 -0.88100 -0.22232 -0.75671 188 23 H 1S 0.06590 0.07377 -0.17706 -0.04988 -0.00789 189 2S -0.28913 -0.46882 0.22833 -0.38262 -0.01195 111 112 113 114 115 V V V V V Eigenvalues -- 1.14920 1.15183 1.18942 1.20406 1.25129 1 1 C 1S -0.00041 -0.02225 0.04280 0.00008 0.00042 2 2S -0.00607 -0.30668 0.74475 0.00168 0.00684 3 2PX -0.00035 -0.06267 -0.29001 -0.00091 0.00008 4 2PY 0.03738 -0.00032 0.00005 0.00610 0.05640 5 2PZ -0.00200 -0.17966 -0.02063 -0.00037 -0.00014 6 3S 0.01109 0.52605 -1.16756 -0.00223 -0.02006 7 3PX -0.00576 -0.47140 0.39065 -0.00037 -0.00020 8 3PY 0.44420 -0.00394 0.00367 -0.60863 0.11056 9 3PZ 0.00860 0.72193 -0.41018 0.00029 0.00186 10 4XX -0.00029 -0.00519 -0.00716 0.00016 0.00043 11 4YY 0.00050 0.04348 0.11031 0.00034 -0.00056 12 4ZZ -0.00196 -0.15078 0.01015 -0.00033 0.00069 13 4XY -0.00371 0.00033 -0.00019 0.01963 -0.07458 14 4XZ -0.00260 -0.20509 0.00397 -0.00027 0.00047 15 4YZ -0.07036 0.00076 -0.00016 0.06269 0.01605 16 2 C 1S 0.00072 0.02008 -0.00437 0.00221 -0.00729 17 2S 0.58617 0.13029 0.00768 0.10190 -0.25294 18 2PX -0.10287 0.04649 0.03898 -0.09855 0.16224 19 2PY -0.10106 -0.07383 0.06179 0.13996 0.04426 20 2PZ 0.10737 0.14559 0.11884 0.07962 0.13953 21 3S -2.39977 0.27429 0.10135 0.94664 0.57407 22 3PX -0.78203 0.10759 0.27421 0.81553 -0.99713 23 3PY 1.00774 0.30939 -0.35823 -0.65194 -0.10711 24 3PZ -0.95205 -0.08044 0.11909 0.13807 -1.11206 25 4XX -0.01092 0.09082 -0.08419 0.02709 0.09058 26 4YY -0.00036 0.00656 -0.02569 0.00723 -0.00809 27 4ZZ -0.01294 -0.04735 0.10267 0.02383 -0.11871 28 4XY 0.00400 0.10441 0.12510 -0.01348 -0.00843 29 4XZ 0.01090 -0.03175 -0.02079 0.05647 -0.02404 30 4YZ 0.00626 -0.00933 -0.03010 0.01875 0.03748 31 3 C 1S -0.00022 0.02010 -0.00438 -0.00222 0.00752 32 2S -0.58030 0.14520 0.00608 -0.10263 0.25740 33 2PX 0.10214 0.04335 0.03942 0.09959 -0.16400 34 2PY -0.09890 0.07530 -0.06289 0.13995 0.04313 35 2PZ -0.10391 0.14839 0.11900 -0.07804 -0.13857 36 3S 2.40348 0.22179 0.11339 -0.94470 -0.57853 37 3PX 0.78514 0.09453 0.27821 -0.81559 1.00465 38 3PY 0.99646 -0.33057 0.36295 -0.64992 -0.10562 39 3PZ 0.95061 -0.09971 0.12192 -0.13952 1.11365 40 4XX 0.01279 0.09080 -0.08402 -0.02743 -0.08830 41 4YY 0.00101 0.00648 -0.02590 -0.00752 0.00772 42 4ZZ 0.01164 -0.04744 0.10295 -0.02324 0.11816 43 4XY 0.00175 -0.10446 -0.12490 -0.01420 -0.00629 44 4XZ -0.01135 -0.03131 -0.02068 -0.05666 0.02472 45 4YZ 0.00621 0.00926 0.02969 0.01882 0.03733 46 4 H 1S 0.00232 0.23461 0.17302 0.00094 0.00200 47 2S -0.00117 -0.03987 -0.11290 -0.00022 0.00367 48 5 H 1S -0.00096 -0.03254 0.16184 0.00012 0.00196 49 2S -0.00761 -0.59772 0.58129 0.00048 0.00164 50 6 H 1S -0.19128 0.05092 0.24727 0.01545 -0.33456 51 2S -0.20161 -0.18346 -0.10137 0.16582 -0.33805 52 7 H 1S 0.19156 0.04671 0.24765 -0.01395 0.33553 53 2S 0.19822 -0.18610 -0.10035 -0.16808 0.34219 54 8 O 1S 0.00286 0.01387 0.01442 -0.00261 0.00387 55 2S -0.06610 0.27788 0.18780 -0.02766 0.01531 56 2PX -0.02186 -0.42860 -0.05432 0.13998 0.01913 57 2PY -0.03515 -0.16060 0.23441 -0.02781 -0.10432 58 2PZ -0.25335 0.11515 -0.00032 0.25060 -0.09777 59 3S -0.38719 -0.66410 -0.37288 0.15365 -0.47741 60 3PX 0.38913 0.80046 0.10936 -0.45918 0.17765 61 3PY -0.01091 0.27326 -0.47980 0.08477 0.17000 62 3PZ 0.59661 -0.14097 0.12109 -0.65518 0.22550 63 4XX -0.03470 0.09353 0.09054 0.00426 0.08567 64 4YY -0.04387 -0.04804 0.04878 -0.00821 -0.01375 65 4ZZ 0.01771 0.19997 0.00766 -0.00397 -0.05383 66 4XY 0.00143 -0.01921 0.01787 0.03705 0.00423 67 4XZ -0.05700 0.05095 0.05261 -0.02263 -0.06161 68 4YZ -0.00695 0.05345 0.06404 0.03499 0.00212 69 9 O 1S -0.00252 0.01387 0.01447 0.00271 -0.00406 70 2S 0.07266 0.27600 0.18897 0.02911 -0.01563 71 2PX 0.01287 -0.42861 -0.05292 -0.14245 -0.02225 72 2PY -0.03079 0.16170 -0.23462 -0.02817 -0.10590 73 2PZ 0.25460 0.11160 0.00104 -0.24889 0.09537 74 3S 0.36965 -0.67071 -0.37476 -0.15595 0.48399 75 3PX -0.37271 0.80673 0.10460 0.46367 -0.16973 76 3PY -0.01750 -0.27386 0.48001 0.08514 0.17085 77 3PZ -0.59801 -0.13232 0.11680 0.65255 -0.21806 78 4XX 0.03720 0.09296 0.09088 -0.00342 -0.08737 79 4YY 0.04244 -0.04911 0.04946 0.00801 0.01554 80 4ZZ -0.01286 0.19995 0.00777 0.00455 0.05257 81 4XY 0.00159 0.01875 -0.01830 0.03728 0.00488 82 4XZ 0.05803 0.04952 0.05271 0.02313 0.06231 83 4YZ -0.00784 -0.05390 -0.06425 0.03409 0.00329 84 10 C 1S -0.02842 -0.00228 -0.03875 0.01340 -0.01228 85 2S -0.38636 -0.05019 -0.80764 0.18462 -0.28428 86 2PX 0.08509 -0.01549 -0.11808 -0.00218 0.14974 87 2PY 0.01147 -0.04199 -0.04719 -0.04724 0.01399 88 2PZ -0.12663 0.10798 0.03564 0.16586 -0.03475 89 3S 1.27192 -0.36599 2.26644 -1.54561 0.90867 90 3PX -0.42557 -0.06318 0.04907 0.38241 -0.81373 91 3PY -0.53715 0.17308 -0.29740 -1.06615 0.24585 92 3PZ 0.56719 -0.05553 -0.52315 -0.43833 0.39331 93 4XX 0.01112 0.00131 0.00535 -0.00962 0.00528 94 4YY -0.01704 0.01441 -0.07319 -0.01439 -0.01290 95 4ZZ -0.05129 -0.02428 -0.05730 0.03743 -0.02312 96 4XY -0.00194 -0.00965 0.06095 -0.00514 -0.00679 97 4XZ 0.06473 -0.04598 -0.00085 -0.04345 0.09971 98 4YZ -0.03521 -0.00048 0.08705 -0.06277 -0.00497 99 11 C 1S 0.02842 -0.00289 -0.03859 -0.01372 0.01275 100 2S 0.38565 -0.05815 -0.80611 -0.19037 0.29022 101 2PX -0.08640 -0.01352 -0.11805 0.00166 -0.15254 102 2PY 0.01199 0.04196 0.04732 -0.04654 0.01456 103 2PZ 0.12898 0.10577 0.03671 -0.16489 0.03547 104 3S -1.28334 -0.34338 2.25493 1.56028 -0.93179 105 3PX 0.42771 -0.07238 0.05059 -0.38300 0.81998 106 3PY -0.54048 -0.15927 0.30245 -1.06438 0.23853 107 3PZ -0.56728 -0.04358 -0.52418 0.43208 -0.39113 108 4XX -0.01096 0.00165 0.00530 0.00925 -0.00369 109 4YY 0.01749 0.01399 -0.07298 0.01416 0.01341 110 4ZZ 0.05054 -0.02546 -0.05728 -0.03773 0.02216 111 4XY -0.00149 0.00980 -0.06081 -0.00514 -0.00831 112 4XZ -0.06540 -0.04458 -0.00102 0.04305 -0.09952 113 4YZ -0.03476 0.00156 -0.08684 -0.06320 -0.00462 114 12 C 1S -0.00792 -0.00305 0.00510 -0.02074 -0.00117 115 2S 0.39844 -0.27697 0.07777 -0.20111 -0.27168 116 2PX -0.04072 -0.16541 -0.02931 -0.02859 0.02002 117 2PY -0.29273 -0.05215 -0.10028 -0.33659 0.05196 118 2PZ -0.14244 -0.01113 0.08572 0.02010 0.06953 119 3S 0.28224 0.37459 -0.78423 1.57972 0.89298 120 3PX -0.00561 0.43602 -0.16857 0.24566 -0.55666 121 3PY 0.60585 0.02667 0.86834 1.77906 -0.13993 122 3PZ 0.63826 0.26298 -0.95181 -0.38468 -0.32730 123 4XX -0.02617 0.03303 -0.05393 0.00379 0.04282 124 4YY 0.02243 -0.01595 -0.01785 -0.13700 0.00355 125 4ZZ 0.02436 -0.04239 0.06149 0.08041 -0.04616 126 4XY -0.04087 0.01523 0.01856 0.05787 -0.05127 127 4XZ 0.10553 -0.00478 0.00822 0.01932 0.02112 128 4YZ 0.03880 0.01658 0.00893 0.02184 0.07827 129 13 C 1S 0.00248 -0.00068 -0.00175 0.00954 0.04023 130 2S 0.01003 -0.04196 -0.18698 0.35410 0.90366 131 2PX 0.00635 0.01597 0.00031 0.08151 0.03317 132 2PY -0.05994 -0.07469 0.04402 -0.07662 0.00036 133 2PZ 0.05690 0.02377 0.05175 0.11884 -0.15914 134 3S 0.40294 0.43402 0.03026 0.07292 -3.44279 135 3PX -0.62319 -0.03929 0.10710 -0.45919 0.04554 136 3PY 0.23241 0.32314 -0.42237 -0.85429 0.19702 137 3PZ -1.04009 -0.07102 0.14466 -0.27997 0.77253 138 4XX 0.05780 -0.02386 -0.00623 0.02503 0.04075 139 4YY -0.00432 0.00954 -0.02822 0.01247 0.01580 140 4ZZ -0.06658 0.00654 0.02278 0.00067 0.03172 141 4XY 0.03507 -0.01222 0.11163 0.02866 -0.06153 142 4XZ 0.01233 0.00385 0.00663 0.05180 0.07629 143 4YZ 0.05407 0.04213 -0.12671 -0.00024 -0.01172 144 14 C 1S -0.00266 -0.00058 -0.00162 -0.00950 -0.04037 145 2S -0.01423 -0.03928 -0.18285 -0.35369 -0.90765 146 2PX -0.00682 0.01676 0.00085 -0.08075 -0.03462 147 2PY -0.05784 0.07611 -0.04390 -0.07596 -0.00062 148 2PZ -0.05680 0.02586 0.05188 -0.11834 0.15797 149 3S -0.38166 0.43777 0.02195 -0.07391 3.45164 150 3PX 0.62532 -0.05794 0.10518 0.45742 -0.04106 151 3PY 0.21857 -0.32243 0.42906 -0.85439 0.19842 152 3PZ 1.03947 -0.09838 0.14628 0.27782 -0.76810 153 4XX -0.05824 -0.02247 -0.00632 -0.02564 -0.04028 154 4YY 0.00393 0.00962 -0.02824 -0.01234 -0.01644 155 4ZZ 0.06689 0.00500 0.02337 -0.00024 -0.03160 156 4XY 0.03519 0.01142 -0.11163 0.02813 -0.06135 157 4XZ -0.01248 0.00429 0.00702 -0.05155 -0.07696 158 4YZ 0.05290 -0.04328 0.12671 0.00007 -0.01133 159 15 C 1S 0.00780 -0.00332 0.00505 0.02083 0.00081 160 2S -0.40205 -0.26852 0.07538 0.20134 0.26699 161 2PX 0.03708 -0.16540 -0.02946 0.02822 -0.02192 162 2PY -0.29274 0.06001 0.10136 -0.33546 0.05162 163 2PZ 0.14033 -0.01381 0.08650 -0.02019 -0.07002 164 3S -0.28196 0.38980 -0.77413 -1.58411 -0.88107 165 3PX 0.01847 0.43248 -0.17144 -0.24614 0.56468 166 3PY 0.60944 -0.04635 -0.87513 1.77420 -0.14403 167 3PZ -0.62367 0.27227 -0.95865 0.38196 0.33626 168 4XX 0.02648 0.03252 -0.05370 -0.00329 -0.04330 169 4YY -0.02245 -0.01579 -0.01856 0.13666 -0.00440 170 4ZZ -0.02502 -0.04173 0.06178 -0.08055 0.04718 171 4XY -0.04137 -0.01453 -0.01886 0.05768 -0.05133 172 4XZ -0.10586 -0.00219 0.00801 -0.01888 -0.02246 173 4YZ 0.03874 -0.01747 -0.00927 0.02239 0.07780 174 16 H 1S 0.00051 -0.08602 -0.10672 -0.14459 0.08789 175 2S -0.46092 0.24586 -0.36914 0.08248 -0.02829 176 17 H 1S 0.25502 -0.04697 -0.13619 -0.08384 0.18645 177 2S 0.49935 0.06193 -0.13471 -0.21027 0.36057 178 18 H 1S -0.09765 0.04938 -0.13441 -0.54262 -0.05755 179 2S -0.29838 -0.19635 -0.30443 -0.82887 -0.06762 180 19 H 1S -0.40064 -0.06883 0.14072 0.05204 0.37776 181 2S -0.39453 -0.13320 -0.02561 -0.02781 0.65854 182 20 H 1S 0.39791 -0.07749 0.14241 -0.05153 -0.37774 183 2S 0.39060 -0.14232 -0.02349 0.02652 -0.65644 184 21 H 1S 0.09891 0.04510 -0.13715 0.54269 0.05456 185 2S 0.29706 -0.20581 -0.30882 0.82701 0.06612 186 22 H 1S -0.00168 -0.08653 -0.10647 0.14267 -0.08576 187 2S 0.46266 0.23632 -0.36844 -0.08317 0.02851 188 23 H 1S -0.25535 -0.04134 -0.13668 0.08240 -0.18465 189 2S -0.49649 0.07228 -0.13605 0.20973 -0.35413 116 117 118 119 120 V V V V V Eigenvalues -- 1.26441 1.36726 1.37043 1.39833 1.42712 1 1 C 1S -0.05235 -0.00937 0.00003 0.02837 -0.00002 2 2S -0.82037 0.04645 -0.00113 0.32661 -0.00008 3 2PX -0.05171 0.02875 -0.00029 -0.04112 0.00014 4 2PY 0.00051 -0.00200 -0.17747 -0.00008 0.06181 5 2PZ 0.00189 0.03012 -0.00055 0.01055 0.00003 6 3S 2.59773 -0.03908 0.00237 -1.08457 -0.00058 7 3PX 0.02747 -0.30923 0.00211 0.26529 -0.00069 8 3PY 0.00211 -0.01034 -0.98896 -0.00078 0.27283 9 3PZ -0.30549 0.12319 -0.00183 0.05741 0.00135 10 4XX -0.08372 0.07473 -0.00096 0.08338 0.00007 11 4YY 0.10590 -0.07446 0.00057 -0.00383 -0.00059 12 4ZZ -0.08512 -0.01016 0.00038 -0.05404 0.00045 13 4XY -0.00079 0.00084 0.06754 -0.00108 -0.36268 14 4XZ -0.07624 0.12741 -0.00121 -0.04471 -0.00022 15 4YZ 0.00045 0.00141 0.16906 0.00136 0.29070 16 2 C 1S -0.01137 0.01628 0.02496 -0.02885 0.00976 17 2S -0.32031 0.38563 0.34686 -0.50840 0.36924 18 2PX 0.13306 -0.07714 -0.03592 0.14997 -0.07945 19 2PY -0.11085 -0.04017 -0.00247 0.04261 0.06952 20 2PZ 0.01397 0.17887 0.08640 -0.10616 -0.00328 21 3S 0.36529 -0.59500 -1.52447 1.14711 -1.28391 22 3PX -0.45204 -0.20450 0.42179 0.04994 -0.35613 23 3PY 0.23781 0.13347 1.91561 0.11052 -0.34040 24 3PZ -0.25574 -0.51577 -0.13499 0.49924 0.18122 25 4XX -0.14305 -0.02650 0.15384 -0.13847 -0.01159 26 4YY 0.02600 0.05709 -0.01407 -0.09267 0.00099 27 4ZZ 0.02780 -0.01665 -0.08870 0.22906 -0.00603 28 4XY 0.12682 -0.24425 0.03564 0.07517 -0.01178 29 4XZ -0.04365 0.17163 0.06996 -0.01078 0.02504 30 4YZ 0.00783 0.10545 -0.00082 0.09655 -0.09717 31 3 C 1S -0.01125 0.01590 -0.02515 -0.02894 -0.00961 32 2S -0.31647 0.37876 -0.35239 -0.51058 -0.36703 33 2PX 0.13111 -0.07638 0.03661 0.15017 0.07904 34 2PY 0.11126 0.03946 -0.00264 -0.04243 0.06999 35 2PZ 0.01204 0.17704 -0.08928 -0.10703 0.00344 36 3S 0.35652 -0.56211 1.53181 1.15519 1.28138 37 3PX -0.43923 -0.20895 -0.41770 0.05066 0.35538 38 3PY -0.23875 -0.09119 1.91726 -0.10443 -0.34145 39 3PZ -0.24125 -0.51039 0.14642 0.49874 -0.18263 40 4XX -0.14440 -0.02891 -0.15262 -0.14010 0.01119 41 4YY 0.02603 0.05795 0.01339 -0.09236 -0.00050 42 4ZZ 0.02967 -0.01563 0.08804 0.23014 0.00620 43 4XY -0.12673 0.24459 0.03146 -0.07504 -0.01049 44 4XZ -0.04351 0.17037 -0.07340 -0.01128 -0.02484 45 4YZ -0.00750 -0.10516 0.00168 -0.09779 -0.09750 46 4 H 1S -0.23102 0.05447 -0.00041 0.04460 0.00023 47 2S -0.48234 0.12574 -0.00116 -0.00430 0.00038 48 5 H 1S -0.24457 -0.12870 0.00095 0.14247 -0.00014 49 2S -0.15182 0.08182 -0.00129 0.16889 -0.00057 50 6 H 1S -0.00755 -0.04631 -0.14489 -0.04218 0.15837 51 2S -0.37990 -0.19945 -0.29689 -0.02673 0.29784 52 7 H 1S -0.00308 -0.04283 0.14611 -0.04174 -0.15856 53 2S -0.37509 -0.19180 0.30062 -0.02629 -0.29790 54 8 O 1S 0.01453 -0.01712 0.00054 0.01504 0.01361 55 2S 0.05244 -0.18686 -0.11691 0.14151 0.27628 56 2PX 0.21530 -0.03449 0.30971 -0.07708 -0.05484 57 2PY -0.04676 0.02737 0.10690 -0.03026 0.03002 58 2PZ 0.10915 0.11273 0.23687 -0.01696 -0.19759 59 3S -0.51552 0.72976 0.07034 -0.51036 -0.78301 60 3PX -0.58085 -0.03887 -0.94747 0.49566 0.27277 61 3PY -0.07389 0.03652 -0.50115 0.07254 -0.00140 62 3PZ -0.39393 -0.28737 -0.85723 0.18075 0.64993 63 4XX 0.11714 -0.05517 0.01979 0.19883 0.23069 64 4YY -0.11220 0.05254 0.03108 0.00828 0.05951 65 4ZZ 0.09410 -0.18636 -0.12597 -0.06470 -0.07521 66 4XY 0.06693 -0.08917 0.06712 -0.06154 0.20138 67 4XZ -0.02437 -0.00157 -0.10017 -0.04696 0.06398 68 4YZ 0.07681 -0.01073 0.05892 0.12287 -0.19158 69 9 O 1S 0.01455 -0.01725 -0.00026 0.01511 -0.01371 70 2S 0.05335 -0.18688 0.12027 0.14291 -0.27673 71 2PX 0.21562 -0.04039 -0.30906 -0.07839 0.05415 72 2PY 0.04488 -0.02482 0.10768 0.03041 0.02989 73 2PZ 0.11101 0.10811 -0.23900 -0.01652 0.19763 74 3S -0.51256 0.73486 -0.08313 -0.51245 0.78571 75 3PX -0.58449 -0.02090 0.94676 0.49906 -0.27171 76 3PY 0.07800 -0.04804 -0.50170 -0.07357 -0.00160 77 3PZ -0.39791 -0.27099 0.86122 0.18064 -0.65054 78 4XX 0.11573 -0.05547 -0.01930 0.19720 -0.23042 79 4YY -0.11127 0.05094 -0.03236 0.00912 -0.05898 80 4ZZ 0.09527 -0.18478 0.13018 -0.06281 0.07385 81 4XY -0.06688 0.09045 0.06487 0.06284 0.20191 82 4XZ -0.02352 -0.00007 0.10066 -0.04606 -0.06396 83 4YZ -0.07748 0.01233 0.05882 -0.12340 -0.19181 84 10 C 1S -0.04215 -0.03945 -0.02398 0.00592 0.02057 85 2S -0.64099 -0.62202 -0.26920 0.37805 0.22957 86 2PX 0.18617 -0.11268 0.14833 -0.00545 0.08373 87 2PY 0.01368 -0.10127 0.05307 0.06532 -0.01109 88 2PZ 0.00012 0.20043 -0.08426 -0.15564 0.03423 89 3S 1.88457 1.35554 1.30182 0.01046 -1.59098 90 3PX -0.38348 0.21814 -0.85396 -0.05742 -0.28419 91 3PY -0.53551 -0.18179 0.30728 -0.18012 -0.32704 92 3PZ -0.11359 -0.40372 0.30034 -0.01832 0.36405 93 4XX -0.07919 -0.08672 0.02785 -0.06983 0.05277 94 4YY -0.04838 -0.05691 0.01147 0.00792 -0.00256 95 4ZZ 0.01796 0.07118 -0.07621 0.09437 -0.03823 96 4XY -0.09062 -0.07365 0.04550 -0.07229 0.02632 97 4XZ -0.00898 -0.00344 0.08878 0.00176 0.00908 98 4YZ 0.01382 -0.13526 0.04236 -0.00561 -0.02409 99 11 C 1S -0.04189 -0.03903 0.02467 0.00609 -0.02054 100 2S -0.63595 -0.61700 0.27841 0.38024 -0.23078 101 2PX 0.18426 -0.11600 -0.14566 -0.00730 -0.08278 102 2PY -0.01352 0.10199 0.05129 -0.06469 -0.01090 103 2PZ 0.00107 0.20192 0.08117 -0.15506 -0.03335 104 3S 1.86549 1.33485 -1.32768 0.00270 1.58597 105 3PX -0.37278 0.23868 0.84906 -0.04850 0.28284 106 3PY 0.54212 0.19065 0.30338 0.18386 -0.32763 107 3PZ -0.11939 -0.41295 -0.29037 -0.02298 -0.36232 108 4XX -0.07904 -0.08771 -0.02501 -0.07025 -0.05132 109 4YY -0.04824 -0.05760 -0.01059 0.00777 0.00261 110 4ZZ 0.01819 0.07361 0.07361 0.09532 0.03671 111 4XY 0.09057 0.07456 0.04270 0.07269 0.02406 112 4XZ -0.01046 -0.00514 -0.08806 0.00058 -0.00799 113 4YZ -0.01382 0.13616 0.03982 0.00588 -0.02377 114 12 C 1S 0.02390 -0.00355 -0.00677 0.03052 0.00198 115 2S 0.21863 -0.03853 -0.01102 0.38704 0.13121 116 2PX 0.09529 0.00264 0.04827 0.08853 0.04649 117 2PY 0.00835 0.08564 0.06341 -0.07722 -0.07106 118 2PZ 0.04056 0.00373 -0.04352 0.00885 0.01681 119 3S -0.71647 -0.21421 -0.47632 -1.04098 -1.48816 120 3PX -0.49670 -0.09286 -0.14047 -0.30394 0.17712 121 3PY -0.42861 -0.06747 -0.29475 0.47643 1.32827 122 3PZ -0.59145 -0.41646 0.47021 -0.24970 -0.27574 123 4XX -0.00513 0.08883 0.09405 0.19384 0.03374 124 4YY 0.06311 0.05559 0.02943 -0.05756 -0.06487 125 4ZZ -0.04364 -0.15852 -0.11907 -0.07314 -0.00117 126 4XY -0.00163 0.05248 -0.03391 0.04437 0.05956 127 4XZ 0.07355 0.05192 0.01814 -0.00061 0.01808 128 4YZ 0.00041 -0.09365 -0.07818 -0.16072 -0.08132 129 13 C 1S 0.01257 0.00291 -0.02939 -0.00478 -0.01972 130 2S 0.35463 0.07932 -0.56242 -0.12503 -0.40151 131 2PX 0.10642 0.06296 -0.03803 0.02796 -0.00548 132 2PY -0.08202 -0.00711 -0.01996 0.06944 -0.02670 133 2PZ 0.10396 0.03770 -0.07492 -0.05139 -0.09467 134 3S -0.65296 -0.18454 1.91258 0.04329 2.71904 135 3PX -0.43439 -0.21872 0.59752 0.29291 0.89751 136 3PY 0.20361 0.01834 -0.40792 -0.41762 -1.27085 137 3PZ -0.39926 -0.16538 0.25680 0.40114 1.29652 138 4XX -0.00556 -0.15308 -0.11912 -0.19879 -0.08060 139 4YY 0.07004 0.04882 -0.00271 -0.04176 0.00150 140 4ZZ -0.05164 0.09962 0.07575 0.22939 0.06947 141 4XY 0.00281 -0.04167 -0.00416 -0.02386 0.01598 142 4XZ 0.04914 0.05788 -0.05517 -0.06703 0.00721 143 4YZ 0.01376 0.05338 0.02788 0.11096 -0.01276 144 14 C 1S 0.01198 0.00363 0.02927 -0.00458 0.01972 145 2S 0.34220 0.09353 0.56086 -0.12122 0.40277 146 2PX 0.10626 0.06390 0.03653 0.02800 0.00527 147 2PY 0.08210 0.00658 -0.01919 -0.06958 -0.02546 148 2PZ 0.10643 0.04002 0.07471 -0.05051 0.09569 149 3S -0.60141 -0.23956 -1.90261 0.02732 -2.71382 150 3PX -0.43456 -0.23841 -0.59484 0.28791 -0.90083 151 3PY -0.19850 -0.02937 -0.41350 0.40961 -1.27703 152 3PZ -0.41025 -0.18005 -0.25699 0.39586 -1.30329 153 4XX -0.00620 -0.15050 0.12361 -0.19791 0.08296 154 4YY 0.06986 0.04897 0.00179 -0.04159 -0.00138 155 4ZZ -0.05203 0.09789 -0.07923 0.22856 -0.07173 156 4XY -0.00374 0.04171 -0.00526 0.02399 0.01587 157 4XZ 0.04818 0.05878 0.05435 -0.06702 -0.00697 158 4YZ -0.01379 -0.05301 0.02928 -0.11108 -0.01214 159 15 C 1S 0.02395 -0.00362 0.00679 0.03046 -0.00202 160 2S 0.22308 -0.04311 0.01124 0.38673 -0.13184 161 2PX 0.09507 0.00042 -0.04881 0.08869 -0.04700 162 2PY -0.00713 -0.08394 0.06419 0.07751 -0.07203 163 2PZ 0.03941 0.00481 0.04299 0.00863 -0.01731 164 3S -0.73004 -0.18293 0.47918 -1.03306 1.48915 165 3PX -0.48833 -0.08961 0.14587 -0.30216 -0.17147 166 3PY 0.42359 0.06601 -0.28881 -0.47478 1.33731 167 3PZ -0.58569 -0.42638 -0.45807 -0.25067 0.28385 168 4XX -0.00560 0.08712 -0.09752 0.19277 -0.03583 169 4YY 0.06288 0.05432 -0.02965 -0.05822 0.06557 170 4ZZ -0.04282 -0.15586 0.12289 -0.07161 0.00244 171 4XY 0.00068 -0.05336 -0.03293 -0.04551 0.05936 172 4XZ 0.07323 0.05145 -0.01996 -0.00090 -0.01918 173 4YZ 0.00080 0.09184 -0.08132 0.16016 -0.08258 174 16 H 1S -0.15590 -0.17488 0.07270 -0.03489 0.13055 175 2S -0.12958 -0.30847 0.06453 0.14706 0.17738 176 17 H 1S -0.16970 -0.21429 0.17436 0.02112 -0.00136 177 2S -0.46818 0.11567 0.39154 0.00679 0.05549 178 18 H 1S 0.24040 -0.07840 0.12428 0.04846 -0.16390 179 2S 0.14712 0.05584 0.12113 -0.05573 -0.33802 180 19 H 1S -0.06662 -0.04082 -0.01328 0.19171 0.23452 181 2S -0.21643 -0.14579 0.04633 0.24260 0.43544 182 20 H 1S -0.07184 -0.04177 0.01191 0.19073 -0.23720 183 2S -0.22576 -0.14941 -0.04624 0.24039 -0.43913 184 21 H 1S 0.24026 -0.08141 -0.12156 0.04782 0.16548 185 2S 0.14685 0.05173 -0.11993 -0.05597 0.34185 186 22 H 1S -0.15667 -0.17730 -0.06919 -0.03584 -0.13038 187 2S -0.12828 -0.31117 -0.05929 0.14592 -0.17643 188 23 H 1S -0.17235 -0.21847 -0.17052 0.01981 0.00130 189 2S -0.47339 0.10738 -0.39461 0.00258 -0.05632 121 122 123 124 125 V V V V V Eigenvalues -- 1.43216 1.43858 1.47573 1.49205 1.52643 1 1 C 1S 0.00075 0.00009 -0.00743 -0.00002 -0.00681 2 2S 0.01647 0.00096 -0.12551 -0.00072 -0.07182 3 2PX -0.00490 -0.00012 0.01566 -0.00018 -0.06207 4 2PY -0.00018 0.03463 0.00109 -0.22519 0.00042 5 2PZ 0.03078 0.00025 -0.04165 -0.00054 -0.01868 6 3S 0.03813 -0.00300 0.46562 0.00378 0.66480 7 3PX 0.12284 0.00169 -0.11285 0.00012 0.01758 8 3PY -0.00118 0.28188 0.00379 -0.72621 0.00136 9 3PZ -0.34169 -0.00185 0.18405 -0.00022 -0.18291 10 4XX -0.09713 -0.00044 0.02626 0.00007 -0.03331 11 4YY 0.02017 0.00048 0.02674 0.00024 0.04152 12 4ZZ 0.08018 0.00004 -0.04827 -0.00018 -0.00094 13 4XY -0.00208 0.21236 0.00027 0.06652 -0.00002 14 4XZ 0.03040 0.00022 -0.04433 -0.00028 0.03234 15 4YZ 0.00227 -0.27158 -0.00095 0.09120 -0.00024 16 2 C 1S -0.00370 -0.01670 0.00724 -0.02113 -0.00043 17 2S 0.00547 0.08643 0.14184 -0.09056 0.17293 18 2PX 0.01529 -0.10399 -0.06956 -0.00622 -0.07988 19 2PY 0.03614 0.01806 -0.00603 -0.03397 0.05624 20 2PZ 0.01488 0.08264 0.02888 -0.02030 0.02940 21 3S -0.11848 0.19232 -0.34453 -0.74650 -0.30812 22 3PX -0.06598 0.02004 0.08545 -0.98223 0.21408 23 3PY -0.11932 -0.28006 -0.10196 0.90067 -0.22984 24 3PZ -0.07251 -0.57108 -0.02777 -0.70084 0.03697 25 4XX 0.21550 -0.10591 -0.09948 -0.02428 -0.07293 26 4YY -0.00017 -0.00446 0.03964 -0.00390 0.03301 27 4ZZ -0.22938 0.06408 0.04355 -0.06281 0.00143 28 4XY 0.14675 0.01750 -0.06069 -0.00360 0.02551 29 4XZ -0.02628 0.04641 0.02072 0.01967 0.01810 30 4YZ -0.19424 0.04188 0.07833 0.04873 -0.01812 31 3 C 1S -0.00394 0.01647 0.00708 0.02108 -0.00053 32 2S 0.00285 -0.09007 0.13874 0.09082 0.17129 33 2PX 0.01502 0.10509 -0.06872 0.00559 -0.07939 34 2PY -0.03583 0.01741 0.00631 -0.03466 -0.05601 35 2PZ 0.01502 -0.08321 0.02746 0.02005 0.02891 36 3S -0.10518 -0.18615 -0.34466 0.74531 -0.30694 37 3PX -0.06304 -0.02030 0.07843 0.98437 0.21043 38 3PY 0.12380 -0.28001 0.09707 0.90227 0.22757 39 3PZ -0.07626 0.57267 -0.02687 0.70456 0.03629 40 4XX 0.21454 0.10839 -0.09943 0.02212 -0.07299 41 4YY -0.00100 0.00356 0.03996 0.00401 0.03292 42 4ZZ -0.22785 -0.06570 0.04275 0.06438 0.00133 43 4XY -0.14671 0.01484 0.06089 -0.00456 -0.02554 44 4XZ -0.02649 -0.04725 0.02025 -0.01956 0.01785 45 4YZ 0.19375 0.04411 -0.07869 0.04862 0.01795 46 4 H 1S -0.02913 0.00000 -0.03793 -0.00043 -0.03851 47 2S -0.02220 -0.00016 -0.00257 -0.00064 -0.13433 48 5 H 1S 0.01688 0.00056 -0.03688 0.00000 -0.03035 49 2S 0.19119 0.00172 -0.23557 -0.00133 -0.00637 50 6 H 1S -0.01301 -0.10318 0.05967 -0.24333 0.04643 51 2S 0.03405 -0.14257 0.07008 -0.37890 0.11126 52 7 H 1S -0.01425 0.10274 0.05847 0.24403 0.04573 53 2S 0.03219 0.14286 0.06951 0.38127 0.11034 54 8 O 1S -0.00033 -0.00257 -0.00149 0.05083 0.01108 55 2S -0.04469 -0.00037 0.00389 0.82413 0.14746 56 2PX 0.08954 -0.12741 0.00064 0.02305 0.03655 57 2PY 0.02609 -0.04636 0.00053 0.19777 0.05569 58 2PZ -0.02764 -0.03057 0.04147 0.07335 -0.00288 59 3S 0.09183 -0.03245 0.00396 -2.36979 -0.47217 60 3PX -0.27767 0.39496 -0.05158 -0.04395 -0.15504 61 3PY -0.10097 0.14616 -0.02453 -0.79207 -0.27260 62 3PZ 0.14014 0.08211 -0.17847 -0.16158 -0.03675 63 4XX -0.22202 -0.16384 0.08816 0.14011 0.05476 64 4YY 0.02378 -0.01322 -0.04685 0.39718 0.04765 65 4ZZ 0.15732 0.17082 -0.04351 0.10224 0.01048 66 4XY 0.08601 -0.11652 -0.01312 -0.03645 0.01816 67 4XZ 0.08438 0.00790 -0.03222 0.15570 0.03325 68 4YZ -0.12988 0.05650 0.06726 0.03105 0.01965 69 9 O 1S -0.00047 0.00267 -0.00105 -0.05069 0.01123 70 2S -0.04649 0.00056 0.01098 -0.82268 0.14992 71 2PX 0.08819 0.12822 0.00136 -0.02248 0.03666 72 2PY -0.02534 -0.04651 -0.00258 0.19760 -0.05625 73 2PZ -0.02698 0.02976 0.04259 -0.07276 -0.00262 74 3S 0.09791 0.03026 -0.01464 2.36438 -0.47894 75 3PX -0.27419 -0.39582 -0.05437 0.04265 -0.15558 76 3PY 0.09844 0.14712 0.03215 -0.79007 0.27511 77 3PZ 0.13824 -0.07823 -0.18071 0.15897 -0.03699 78 4XX -0.22498 0.16172 0.08995 -0.13834 0.05527 79 4YY 0.02263 0.01337 -0.04308 -0.39767 0.04899 80 4ZZ 0.15987 -0.16849 -0.04357 -0.10220 0.01049 81 4XY -0.08349 -0.11753 0.01303 -0.03628 -0.01810 82 4XZ 0.08441 -0.00734 -0.03066 -0.15600 0.03370 83 4YZ 0.12780 0.05812 -0.06723 0.02919 -0.01964 84 10 C 1S -0.00878 0.01114 0.02554 -0.00784 -0.01518 85 2S -0.07648 0.10820 0.32067 -0.14334 -0.17825 86 2PX -0.11629 0.14116 -0.01882 0.00563 -0.05039 87 2PY 0.01555 -0.00941 0.01892 -0.03468 -0.04824 88 2PZ -0.02714 0.05464 0.00789 0.10733 -0.09727 89 3S 0.60801 -1.65686 -0.93041 -0.13737 0.98634 90 3PX 0.27250 -0.75639 0.15573 -0.29001 0.03565 91 3PY -0.14085 -0.05846 0.25732 -0.06310 -0.19522 92 3PZ -0.15618 0.73105 0.08188 0.12638 -0.26303 93 4XX -0.08200 0.09682 -0.15980 0.01180 0.03915 94 4YY -0.02741 0.00383 0.03131 -0.01708 0.05373 95 4ZZ 0.09976 -0.10375 0.15478 -0.01094 -0.09850 96 4XY -0.16084 0.02471 -0.28704 -0.04691 -0.05570 97 4XZ -0.09793 0.01856 -0.20158 -0.06345 -0.13124 98 4YZ 0.04300 -0.00992 0.06543 -0.02453 0.19143 99 11 C 1S -0.00878 -0.01126 0.02541 0.00818 -0.01520 100 2S -0.07677 -0.10874 0.31849 0.14830 -0.17896 101 2PX -0.11648 -0.14130 -0.02078 -0.00551 -0.05090 102 2PY -0.01530 -0.01024 -0.01871 -0.03515 0.04845 103 2PZ -0.02671 -0.05533 0.00872 -0.10792 -0.09690 104 3S 0.60409 1.66234 -0.91786 0.12509 0.98988 105 3PX 0.27277 0.75781 0.16424 0.29168 0.03982 106 3PY 0.13976 -0.05381 -0.25683 -0.06502 0.19479 107 3PZ -0.15479 -0.72984 0.07413 -0.12438 -0.26467 108 4XX -0.08152 -0.09603 -0.16015 -0.01321 0.03925 109 4YY -0.02741 -0.00444 0.03107 0.01769 0.05416 110 4ZZ 0.09928 0.10349 0.15529 0.01213 -0.09903 111 4XY 0.16108 0.02343 0.28831 -0.04411 0.05600 112 4XZ -0.09831 -0.01756 -0.20275 0.06104 -0.13149 113 4YZ -0.04309 -0.00988 -0.06543 -0.02621 -0.19122 114 12 C 1S -0.00103 0.00093 -0.03082 0.03098 -0.00614 115 2S 0.01603 0.21066 -0.35618 0.63943 0.04208 116 2PX 0.04964 0.19494 -0.06731 0.11804 -0.00931 117 2PY -0.07911 -0.06721 -0.03666 -0.04214 -0.03954 118 2PZ -0.00623 0.09613 0.03776 -0.03258 0.02654 119 3S -0.02094 -2.14219 1.31516 -2.39835 -0.17775 120 3PX -0.27303 -0.16712 -0.12884 0.12710 -0.23798 121 3PY 0.49290 1.88375 0.33742 0.76073 0.54793 122 3PZ -0.38542 -0.68701 0.03250 0.54826 -0.84087 123 4XX 0.14743 0.03087 -0.03421 -0.20776 0.05009 124 4YY -0.04464 -0.07798 0.03649 0.07431 0.00684 125 4ZZ -0.11643 0.00300 -0.03431 0.14448 -0.06438 126 4XY -0.01085 0.03842 -0.25387 -0.00352 -0.01522 127 4XZ 0.10691 0.01914 0.18637 -0.00393 0.01448 128 4YZ -0.10230 -0.14948 0.08434 0.09105 0.06483 129 13 C 1S 0.00003 -0.03419 0.00403 -0.00381 0.00334 130 2S -0.06213 -0.63039 -0.15633 -0.10002 -0.13852 131 2PX 0.05029 -0.00754 -0.08881 -0.03861 -0.19647 132 2PY 0.06079 0.00102 0.08891 0.00196 0.07048 133 2PZ -0.08089 -0.14276 -0.10444 -0.05542 -0.03989 134 3S -0.35243 4.16309 -0.45067 1.29367 -0.47598 135 3PX 0.08014 1.45919 0.15266 0.99611 0.18062 136 3PY -0.49361 -2.49387 -0.55458 0.15871 -0.59964 137 3PZ 0.27219 2.10977 0.14810 1.13980 0.32014 138 4XX -0.21104 -0.12459 0.07275 0.14319 0.16994 139 4YY 0.00840 0.01000 0.00968 -0.01637 -0.07034 140 4ZZ 0.16863 0.11381 -0.07706 -0.12456 -0.07433 141 4XY 0.03964 0.01291 0.09525 -0.01636 -0.42487 142 4XZ 0.00136 -0.00806 -0.00470 0.04638 0.09789 143 4YZ 0.03355 -0.02709 -0.17943 -0.03470 0.26598 144 14 C 1S -0.00005 0.03414 0.00435 0.00389 0.00344 145 2S -0.06327 0.63132 -0.15073 0.09889 -0.13649 146 2PX 0.05039 0.00905 -0.08907 0.03734 -0.19630 147 2PY -0.06101 0.00159 -0.08892 0.00093 -0.07021 148 2PZ -0.08106 0.14293 -0.10320 0.05419 -0.03973 149 3S -0.34290 -4.16104 -0.47918 -1.30227 -0.48559 150 3PX 0.08381 -1.46240 0.14784 -0.99475 0.17898 151 3PY 0.50184 -2.49278 0.52619 0.16787 0.59126 152 3PZ 0.27792 -2.11373 0.13819 -1.13868 0.31729 153 4XX -0.21146 0.12207 0.07570 -0.14202 0.17109 154 4YY 0.00859 -0.00988 0.00913 0.01630 -0.07034 155 4ZZ 0.16897 -0.11176 -0.07933 0.12375 -0.07546 156 4XY -0.03938 0.01239 -0.09491 -0.01607 0.42470 157 4XZ 0.00109 0.00771 -0.00392 -0.04669 0.09850 158 4YZ -0.03362 -0.02830 0.17976 -0.03340 -0.26622 159 15 C 1S -0.00105 -0.00066 -0.03045 -0.03130 -0.00597 160 2S 0.01648 -0.20695 -0.35131 -0.64320 0.04369 161 2PX 0.05077 -0.19331 -0.06839 -0.11860 -0.00958 162 2PY 0.07912 -0.06657 0.03640 -0.04171 0.03927 163 2PZ -0.00541 -0.09694 0.03682 0.03284 0.02625 164 3S -0.02445 2.13193 1.31108 2.41440 -0.17981 165 3PX -0.27494 0.16804 -0.12374 -0.12908 -0.23796 166 3PY -0.49708 1.88672 -0.32678 0.76048 -0.54258 167 3PZ -0.39009 0.68977 0.04343 -0.54754 -0.83883 168 4XX 0.14744 -0.02979 -0.03632 0.20744 0.05021 169 4YY -0.04521 0.07758 0.03824 -0.07447 0.00747 170 4ZZ -0.11603 -0.00355 -0.03313 -0.14430 -0.06477 171 4XY 0.01008 0.03670 0.25429 -0.00166 0.01550 172 4XZ 0.10681 -0.01992 0.18596 0.00554 0.01450 173 4YZ 0.10287 -0.14749 -0.08706 0.09021 -0.06522 174 16 H 1S -0.01752 0.18217 0.06298 -0.03214 -0.07594 175 2S -0.28505 0.32673 0.16051 0.17437 -0.09856 176 17 H 1S -0.01896 0.13064 0.14773 0.17252 -0.01171 177 2S 0.07856 0.20067 0.12312 0.03283 -0.03399 178 18 H 1S -0.06396 -0.24901 -0.19739 0.00775 -0.13910 179 2S -0.21953 -0.43030 -0.27535 -0.00792 -0.19724 180 19 H 1S 0.16963 0.44236 0.09417 0.13029 0.09640 181 2S 0.18492 0.85102 0.24012 0.35211 0.29732 182 20 H 1S 0.17104 -0.44216 0.09071 -0.12931 0.09544 183 2S 0.18744 -0.85236 0.23416 -0.34909 0.29548 184 21 H 1S -0.06513 0.25174 -0.19504 -0.00933 -0.13815 185 2S -0.22052 0.43299 -0.27099 0.00556 -0.19561 186 22 H 1S -0.01753 -0.18252 0.06062 0.03279 -0.07683 187 2S -0.28405 -0.32943 0.15814 -0.17190 -0.09941 188 23 H 1S -0.01860 -0.13125 0.14733 -0.17035 -0.01211 189 2S 0.07799 -0.20159 0.11990 -0.03191 -0.03516 126 127 128 129 130 V V V V V Eigenvalues -- 1.58529 1.63998 1.66107 1.72043 1.72342 1 1 C 1S -0.04133 0.00009 0.00008 -0.05863 -0.02130 2 2S -0.49554 0.00085 0.00088 -0.84670 -0.19738 3 2PX 0.01192 -0.00002 -0.00007 -0.02787 -0.06434 4 2PY 0.00024 -0.01591 -0.08181 0.00011 0.00049 5 2PZ -0.09205 0.00033 -0.00022 -0.07557 -0.13624 6 3S 2.24392 -0.00455 -0.00253 3.64188 1.56695 7 3PX -0.26799 0.00087 0.00037 -0.60439 -0.20206 8 3PY 0.00038 0.03188 -0.23351 0.00068 0.00087 9 3PZ -0.11181 -0.00054 0.00053 -0.76034 0.11795 10 4XX 0.02134 -0.00005 -0.00012 -0.00271 -0.11159 11 4YY 0.05038 -0.00014 0.00005 0.14338 0.22983 12 4ZZ -0.03713 0.00011 0.00011 -0.11894 -0.09365 13 4XY -0.00025 0.03201 -0.10543 -0.00012 -0.00005 14 4XZ -0.01875 0.00038 -0.00032 0.19597 -0.22850 15 4YZ 0.00026 -0.04280 0.13029 0.00027 0.00023 16 2 C 1S 0.04039 -0.01162 -0.02972 0.00030 0.02816 17 2S 0.60343 -0.17938 -0.43837 -0.06841 0.23600 18 2PX -0.05229 0.03007 0.15242 0.05012 -0.06253 19 2PY 0.06570 0.02320 -0.05122 0.06842 0.02255 20 2PZ 0.00416 0.03315 -0.03689 -0.00738 0.05264 21 3S -1.94784 0.16565 1.51297 0.28772 -1.27783 22 3PX -0.02137 -0.73209 -0.44825 0.16547 -0.11132 23 3PY -0.80310 -0.35440 0.20398 -0.04979 -0.70221 24 3PZ -0.31391 -0.42064 -0.50353 0.12451 0.00568 25 4XX -0.13118 0.09429 -0.25038 0.00361 0.10758 26 4YY 0.01187 -0.00605 -0.00904 0.02793 -0.02838 27 4ZZ 0.14504 -0.11835 0.23982 -0.03027 -0.02925 28 4XY 0.13893 -0.06824 0.04784 -0.04523 -0.33923 29 4XZ -0.05060 -0.04484 0.06145 0.05777 -0.19791 30 4YZ -0.14706 0.01643 0.15501 -0.03982 0.13433 31 3 C 1S 0.04041 0.01134 0.02957 0.00033 0.02794 32 2S 0.60525 0.17611 0.43601 -0.06757 0.23444 33 2PX -0.05307 -0.02968 -0.15254 0.04996 -0.06267 34 2PY -0.06535 0.02321 -0.05175 -0.06852 -0.02132 35 2PZ 0.00395 -0.03333 0.03686 -0.00752 0.05336 36 3S -1.95550 -0.15389 -1.50950 0.28497 -1.26920 37 3PX -0.01883 0.73229 0.45016 0.16530 -0.11117 38 3PY 0.79883 -0.35957 0.20448 0.05020 0.69958 39 3PZ -0.31200 0.42151 0.50585 0.12520 0.00095 40 4XX -0.13181 -0.09440 0.25046 0.00371 0.10722 41 4YY 0.01125 0.00614 0.00840 0.02786 -0.02729 42 4ZZ 0.14617 0.11798 -0.23942 -0.03041 -0.03045 43 4XY -0.13927 -0.06880 0.04751 0.04531 0.33864 44 4XZ -0.05067 0.04551 -0.06138 0.05779 -0.19623 45 4YZ 0.14727 0.01657 0.15449 0.03995 -0.13489 46 4 H 1S -0.23763 0.00044 0.00026 -0.28600 -0.09513 47 2S -0.17551 0.00010 0.00028 -0.31659 -0.09962 48 5 H 1S -0.18734 0.00057 0.00027 -0.12813 -0.17615 49 2S -0.33596 0.00099 -0.00002 -0.33466 -0.27034 50 6 H 1S 0.16754 -0.00511 -0.34640 -0.04388 0.33633 51 2S 0.33026 -0.10445 -0.44321 0.02553 0.31287 52 7 H 1S 0.16796 0.00342 0.34720 -0.04347 0.33451 53 2S 0.33053 0.10264 0.44400 0.02646 0.30863 54 8 O 1S -0.00353 0.02183 -0.00009 0.05701 -0.00396 55 2S -0.06713 0.45336 -0.05905 0.81972 0.00440 56 2PX 0.13692 -0.07096 0.01645 0.03125 0.04594 57 2PY 0.08812 0.04986 -0.02753 0.07942 0.15109 58 2PZ 0.12570 -0.05609 0.10633 -0.02350 0.07634 59 3S 0.23669 -1.24282 0.04338 -2.74894 0.11042 60 3PX -0.73386 0.36174 -0.25243 -0.20192 -0.55159 61 3PY -0.42439 -0.15212 -0.05210 -0.89954 -0.47635 62 3PZ -0.60156 0.23089 -0.24462 -0.12810 -0.58295 63 4XX 0.00900 0.20376 -0.27233 0.14518 0.00239 64 4YY -0.08110 0.11512 0.10942 0.38182 -0.10552 65 4ZZ 0.02437 -0.01753 0.14029 0.03730 0.11390 66 4XY -0.01828 -0.13372 0.15341 -0.04053 0.14800 67 4XZ -0.05817 0.11027 0.01011 0.24375 -0.08227 68 4YZ 0.08772 0.15791 -0.29313 0.07058 0.05576 69 9 O 1S -0.00352 -0.02175 0.00016 0.05705 -0.00398 70 2S -0.06678 -0.45232 0.05905 0.82063 0.00312 71 2PX 0.13673 0.07053 -0.01639 0.03119 0.04622 72 2PY -0.08858 0.05032 -0.02741 -0.07961 -0.15048 73 2PZ 0.12586 0.05543 -0.10636 -0.02379 0.07625 74 3S 0.23608 1.23887 -0.04446 -2.75120 0.11211 75 3PX -0.73383 -0.35832 0.25345 -0.20119 -0.55336 76 3PY 0.42655 -0.15333 -0.05224 0.90028 0.47697 77 3PZ -0.60156 -0.22728 0.24523 -0.12595 -0.58419 78 4XX 0.00850 -0.20400 0.27270 0.14583 0.00120 79 4YY -0.08074 -0.11464 -0.10904 0.38217 -0.10440 80 4ZZ 0.02470 0.01795 -0.14080 0.03686 0.11343 81 4XY 0.01812 -0.13330 0.15283 0.04057 -0.14788 82 4XZ -0.05812 -0.10964 -0.01008 0.24403 -0.08429 83 4YZ -0.08770 0.15809 -0.29322 -0.07042 -0.05514 84 10 C 1S 0.02592 -0.00204 -0.01449 0.01485 0.00406 85 2S 0.33639 -0.04694 -0.26293 0.19385 0.07491 86 2PX 0.02959 -0.06849 -0.04866 0.04063 -0.00038 87 2PY -0.00511 -0.00582 0.01059 -0.07006 0.05009 88 2PZ 0.05331 0.03403 0.02577 -0.06445 -0.05592 89 3S -1.45094 0.35371 0.94897 -0.58671 -0.11281 90 3PX 0.02283 0.40965 0.21809 -0.11459 0.01539 91 3PY 0.48921 0.20866 0.30306 0.12678 -0.16959 92 3PZ 0.32359 -0.20243 -0.00168 0.25163 0.19124 93 4XX -0.03684 -0.00071 0.00053 -0.04716 0.08688 94 4YY 0.01511 0.02168 0.01091 0.20201 0.04939 95 4ZZ 0.03280 -0.01279 -0.01280 -0.13410 -0.14569 96 4XY 0.00086 0.05657 0.00543 -0.04730 0.05482 97 4XZ 0.12899 -0.07541 -0.04126 -0.07537 -0.04497 98 4YZ -0.21136 0.06661 0.06043 -0.10569 0.20647 99 11 C 1S 0.02590 0.00186 0.01449 0.01461 0.00506 100 2S 0.33588 0.04522 0.26342 0.19089 0.08789 101 2PX 0.02983 0.06837 0.04878 0.04072 -0.00018 102 2PY 0.00499 -0.00540 0.01052 0.06998 -0.04949 103 2PZ 0.05336 -0.03446 -0.02616 -0.06425 -0.05719 104 3S -1.44756 -0.34503 -0.94816 -0.57427 -0.15800 105 3PX 0.01930 -0.41051 -0.21842 -0.11582 0.01525 106 3PY -0.48967 0.21034 0.30352 -0.12911 0.17737 107 3PZ 0.32195 0.20001 0.00186 0.24951 0.19709 108 4XX -0.03729 0.00062 -0.00072 -0.04718 0.08715 109 4YY 0.01444 -0.02193 -0.01103 0.20177 0.04971 110 4ZZ 0.03390 0.01310 0.01309 -0.13396 -0.14587 111 4XY -0.00066 0.05655 0.00556 0.04755 -0.05489 112 4XZ 0.12925 0.07480 0.04107 -0.07530 -0.04376 113 4YZ 0.21139 0.06606 0.05990 0.10595 -0.20478 114 12 C 1S -0.06584 0.00902 0.02095 -0.00379 -0.00652 115 2S -0.86083 0.21499 0.24396 0.00509 -0.14075 116 2PX -0.12179 0.04632 0.02972 0.01765 0.00300 117 2PY -0.03415 -0.05605 -0.01751 -0.01704 0.04907 118 2PZ 0.06032 -0.11505 -0.03254 0.08997 -0.03235 119 3S 2.89448 0.69292 -0.02615 0.21380 0.44923 120 3PX 0.56243 -0.18259 -0.19447 0.07370 0.04959 121 3PY 0.24791 -0.39961 -0.29682 -0.31527 -0.55731 122 3PZ 0.09214 0.11737 0.17398 0.12150 -0.11758 123 4XX 0.01530 0.21325 0.09821 0.05734 0.09137 124 4YY -0.05887 -0.01207 0.03553 -0.02485 -0.08386 125 4ZZ -0.01540 -0.20072 -0.09862 -0.01111 0.00681 126 4XY 0.13144 0.18180 0.08496 0.04379 0.01986 127 4XZ -0.08583 0.04672 -0.01092 -0.09270 -0.04608 128 4YZ -0.10476 -0.21112 -0.09632 0.16252 -0.01393 129 13 C 1S 0.00886 0.01617 0.01320 0.00186 0.00708 130 2S 0.08511 0.44098 0.29787 0.04298 0.01832 131 2PX -0.01903 0.14536 0.08126 0.00700 -0.00691 132 2PY 0.03661 -0.03007 0.00641 -0.10125 -0.02925 133 2PZ -0.01442 0.03094 0.01754 -0.01918 -0.04798 134 3S -0.58713 -1.81955 -1.23533 0.06870 -0.29918 135 3PX -0.23127 -1.08819 -0.48684 -0.06860 -0.19539 136 3PY -0.24878 0.85315 0.67306 0.29143 0.08454 137 3PZ -0.11549 -1.25458 -0.61033 -0.08852 -0.08194 138 4XX -0.04571 -0.24352 -0.08641 -0.01865 -0.17780 139 4YY 0.03302 0.01209 -0.00104 -0.09014 0.00047 140 4ZZ 0.04359 0.20690 0.08533 0.12160 0.20210 141 4XY -0.07910 0.01607 -0.01739 0.12212 0.03093 142 4XZ 0.03937 0.06692 0.03833 -0.04724 -0.02546 143 4YZ -0.04045 0.09598 0.05284 -0.01522 -0.00573 144 14 C 1S 0.00885 -0.01623 -0.01322 0.00189 0.00718 145 2S 0.08426 -0.44136 -0.29829 0.04366 0.01862 146 2PX -0.01970 -0.14527 -0.08146 0.00719 -0.00751 147 2PY -0.03691 -0.02984 0.00638 0.10109 0.02941 148 2PZ -0.01436 -0.03077 -0.01764 -0.01899 -0.04832 149 3S -0.58751 1.82374 1.23581 0.06362 -0.30391 150 3PX -0.22806 1.09107 0.48840 -0.07069 -0.19729 151 3PY 0.24787 0.84992 0.67268 -0.29259 -0.08415 152 3PZ -0.11278 1.25781 0.61238 -0.09122 -0.08377 153 4XX -0.04424 0.24422 0.08670 -0.01884 -0.17716 154 4YY 0.03266 -0.01276 0.00068 -0.09006 0.00031 155 4ZZ 0.04258 -0.20707 -0.08521 0.12168 0.20128 156 4XY 0.07933 0.01566 -0.01724 -0.12203 -0.03100 157 4XZ 0.03914 -0.06660 -0.03818 -0.04744 -0.02482 158 4YZ 0.04086 0.09550 0.05272 0.01490 0.00580 159 15 C 1S -0.06584 -0.00862 -0.02089 -0.00390 -0.00647 160 2S -0.86209 -0.21000 -0.24295 0.00412 -0.14028 161 2PX -0.12218 -0.04578 -0.02967 0.01782 0.00257 162 2PY 0.03358 -0.05596 -0.01738 0.01688 -0.04975 163 2PZ 0.06075 0.11511 0.03257 0.09016 -0.03358 164 3S 2.89460 -0.71036 0.02299 0.22127 0.44017 165 3PX 0.56299 0.17946 0.19323 0.07378 0.04577 166 3PY -0.24541 -0.40237 -0.29846 0.31765 0.55785 167 3PZ 0.09319 -0.11890 -0.17478 0.12338 -0.12194 168 4XX 0.01402 -0.21272 -0.09811 0.05735 0.09045 169 4YY -0.05875 0.01266 -0.03543 -0.02420 -0.08395 170 4ZZ -0.01401 0.19990 0.09827 -0.01172 0.00707 171 4XY -0.13068 0.18276 0.08505 -0.04378 -0.02076 172 4XZ -0.08668 -0.04648 0.01109 -0.09315 -0.04450 173 4YZ 0.10345 -0.21188 -0.09642 -0.16231 0.01296 174 16 H 1S 0.10219 -0.11453 -0.05500 0.01434 0.05262 175 2S 0.14230 -0.01861 -0.21772 0.17190 -0.08465 176 17 H 1S 0.13065 -0.04148 0.04360 0.00944 0.03556 177 2S 0.13271 -0.18538 -0.02299 -0.03852 -0.05432 178 18 H 1S -0.40095 -0.01092 0.04643 0.09625 0.09023 179 2S -0.42952 0.12560 0.12463 0.09002 0.24601 180 19 H 1S -0.02253 -0.27136 -0.14162 -0.03432 -0.03732 181 2S 0.01916 -0.52877 -0.24164 -0.09403 -0.04011 182 20 H 1S -0.02186 0.27190 0.14193 -0.03457 -0.03769 183 2S 0.02026 0.52928 0.24233 -0.09463 -0.04051 184 21 H 1S -0.40015 0.01271 -0.04635 0.09590 0.09121 185 2S -0.42899 -0.12515 -0.12510 0.09039 0.24717 186 22 H 1S 0.10239 0.11369 0.05505 0.01364 0.05614 187 2S 0.14308 0.01863 0.21796 0.17136 -0.08218 188 23 H 1S 0.13114 0.04050 -0.04350 0.01028 0.03210 189 2S 0.13336 0.18478 0.02266 -0.03781 -0.05662 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77089 1.79419 1.86000 1.87777 1 1 C 1S -0.00004 -0.02976 0.01144 0.00002 -0.03004 2 2S -0.00096 -0.45854 0.14930 -0.00014 -0.28425 3 2PX 0.00048 0.02924 -0.09249 0.00031 0.07295 4 2PY 0.10020 0.00006 -0.00018 0.01882 -0.00081 5 2PZ 0.00056 -0.06267 -0.04586 0.00006 0.02807 6 3S -0.00014 1.87755 0.00973 -0.00111 0.93701 7 3PX -0.00058 -0.31873 0.12448 -0.00031 -0.72041 8 3PY 0.19501 0.00033 -0.00047 -0.01340 -0.00242 9 3PZ -0.00171 -0.47278 0.13226 0.00023 0.04965 10 4XX 0.00071 0.03870 -0.15268 0.00019 0.15378 11 4YY -0.00099 0.15494 0.19584 -0.00022 -0.39617 12 4ZZ 0.00027 -0.17937 -0.04505 0.00005 0.27174 13 4XY -0.09821 0.00009 0.00027 -0.03606 0.00008 14 4XZ 0.00123 0.05063 -0.12547 0.00000 0.20788 15 4YZ 0.00616 0.00036 0.00029 0.06810 0.00044 16 2 C 1S 0.00431 0.00093 -0.01067 -0.00721 0.01824 17 2S -0.02534 -0.01298 -0.11671 -0.15408 0.34298 18 2PX 0.00509 -0.01366 -0.05857 0.03444 0.09237 19 2PY 0.10185 0.04655 0.07235 0.00404 0.01841 20 2PZ -0.09589 -0.03127 -0.02677 -0.01805 0.19942 21 3S 0.56300 0.02063 -0.05895 0.62420 -0.43279 22 3PX 0.66939 0.11246 -0.00113 0.02089 -0.02016 23 3PY -0.83697 -0.08651 -0.39734 -0.30321 -0.01899 24 3PZ 0.98573 0.07633 0.28547 0.09353 -0.17739 25 4XX -0.00659 0.01901 0.05960 -0.02018 -0.08658 26 4YY -0.01807 0.02058 -0.03287 0.00585 0.11508 27 4ZZ 0.08119 -0.05437 -0.03534 0.03288 -0.06608 28 4XY -0.10475 -0.07369 -0.16380 -0.04399 0.20779 29 4XZ -0.09064 0.07377 -0.11058 0.00167 -0.13938 30 4YZ -0.02675 -0.05046 -0.00503 0.04280 0.26452 31 3 C 1S -0.00444 0.00094 -0.01067 0.00721 0.01804 32 2S 0.02475 -0.01268 -0.11769 0.15405 0.34122 33 2PX -0.00452 -0.01376 -0.05837 -0.03465 0.09213 34 2PY 0.10168 -0.04666 -0.07247 0.00383 -0.02328 35 2PZ 0.09569 -0.03158 -0.02702 0.01815 0.19973 36 3S -0.55534 0.02145 -0.05259 -0.62465 -0.43990 37 3PX -0.66855 0.11410 0.00237 -0.02012 -0.01593 38 3PY -0.84040 0.08860 0.40061 -0.30308 0.00323 39 3PZ -0.98778 0.07920 0.28897 -0.09475 -0.19179 40 4XX 0.00572 0.01893 0.05991 0.01961 -0.08707 41 4YY 0.01898 0.02048 -0.03285 -0.00522 0.11478 42 4ZZ -0.08176 -0.05410 -0.03548 -0.03337 -0.06588 43 4XY -0.10757 0.07368 0.16409 -0.04421 -0.20117 44 4XZ 0.09205 0.07366 -0.11055 -0.00084 -0.13488 45 4YZ -0.02535 0.05056 0.00501 0.04253 -0.26247 46 4 H 1S -0.00031 -0.20698 0.07901 0.00001 -0.03292 47 2S 0.00014 -0.13998 -0.06799 0.00041 0.20143 48 5 H 1S 0.00038 -0.00301 0.01385 0.00010 -0.36259 49 2S 0.00074 -0.09477 -0.09029 0.00007 -0.08644 50 6 H 1S 0.17597 -0.04791 0.09525 -0.00898 0.26478 51 2S 0.59991 0.10096 0.21613 0.01290 -0.07859 52 7 H 1S -0.17858 -0.04749 0.09578 0.00906 0.25674 53 2S -0.60234 0.10281 0.21763 -0.01312 -0.08533 54 8 O 1S -0.01598 0.02680 0.00084 -0.00055 0.00955 55 2S -0.12655 0.43356 0.07412 0.01496 0.12875 56 2PX -0.01737 0.01195 -0.05338 -0.01824 0.00280 57 2PY 0.04155 0.02607 0.06290 0.00828 0.03648 58 2PZ 0.02536 -0.01222 0.00898 0.00860 0.05799 59 3S 0.74587 -1.41967 -0.11159 0.04215 -0.41881 60 3PX -0.01828 -0.14199 -0.02392 -0.00797 0.09537 61 3PY 0.13215 -0.46495 -0.19631 0.00588 -0.16180 62 3PZ 0.02820 -0.09752 -0.16014 -0.01392 -0.09664 63 4XX 0.00919 0.05151 -0.01720 -0.02099 0.00642 64 4YY -0.15939 0.18220 -0.03349 0.01709 0.09062 65 4ZZ 0.01548 0.03335 0.09940 0.00410 0.00585 66 4XY 0.02243 -0.06683 0.12532 -0.00433 0.02502 67 4XZ 0.13721 0.16387 0.01455 0.05726 -0.08163 68 4YZ 0.05532 0.10445 -0.00228 0.01792 -0.15828 69 9 O 1S 0.01612 0.02679 0.00073 0.00052 0.00921 70 2S 0.12855 0.43375 0.07223 -0.01584 0.12995 71 2PX 0.01703 0.01189 -0.05315 0.01845 0.00169 72 2PY 0.04267 -0.02619 -0.06261 0.00855 -0.04143 73 2PZ -0.02589 -0.01217 0.00887 -0.00863 0.05890 74 3S -0.75302 -1.41904 -0.10561 -0.04025 -0.41589 75 3PX 0.02178 -0.14188 -0.02489 0.00807 0.09853 76 3PY 0.13043 0.46506 0.19503 0.00491 0.16853 77 3PZ -0.02416 -0.09671 -0.16003 0.01441 -0.09908 78 4XX -0.00933 0.05166 -0.01739 0.02081 0.00802 79 4YY 0.16108 0.18243 -0.03424 -0.01738 0.08032 80 4ZZ -0.01592 0.03298 0.09908 -0.00410 0.01341 81 4XY 0.02430 0.06683 -0.12541 -0.00416 -0.03064 82 4XZ -0.13585 0.16430 0.01402 -0.05719 -0.07724 83 4YZ 0.05607 -0.10433 0.00205 0.01786 0.15530 84 10 C 1S -0.12520 -0.00021 -0.00832 0.00080 -0.00991 85 2S -1.56422 0.14312 -0.13997 0.27186 -0.08760 86 2PX -0.02239 0.05771 0.02198 -0.12190 0.03160 87 2PY 0.06176 0.22707 -0.09272 0.00500 0.05426 88 2PZ 0.12599 0.09406 0.00628 -0.05122 0.02309 89 3S 5.60665 -0.22995 0.61103 -0.87418 0.30103 90 3PX 0.03060 -0.14705 -0.25486 1.41169 -0.02742 91 3PY 0.91840 -0.25037 0.20107 -0.29391 -0.22797 92 3PZ -0.81756 0.02815 -0.31722 0.05455 0.08073 93 4XX -0.02142 0.10457 -0.10882 0.23123 0.11889 94 4YY 0.02715 -0.31011 -0.03400 0.03603 -0.07183 95 4ZZ -0.05376 0.19251 0.16244 -0.28377 -0.03581 96 4XY -0.00567 0.11422 -0.01411 0.26272 -0.02254 97 4XZ -0.08568 0.09089 0.10740 -0.01508 -0.07027 98 4YZ 0.13140 0.16693 -0.36472 0.03576 0.02272 99 11 C 1S 0.12516 -0.00049 -0.00859 -0.00077 -0.00939 100 2S 1.56332 0.13981 -0.14320 -0.27106 -0.08296 101 2PX 0.02248 0.05745 0.02226 0.12186 0.03217 102 2PY 0.06229 -0.22729 0.09236 0.00426 -0.05475 103 2PZ -0.12539 0.09399 0.00638 0.05128 0.02285 104 3S -5.60342 -0.21881 0.62430 0.87184 0.28661 105 3PX -0.03185 -0.14670 -0.25785 -1.41121 -0.03122 106 3PY 0.91580 0.24792 -0.20233 -0.29182 0.23168 107 3PZ 0.81671 0.02712 -0.31881 -0.05383 0.08235 108 4XX 0.02029 0.10456 -0.10948 -0.22988 0.11890 109 4YY -0.02809 -0.30948 -0.03478 -0.03658 -0.07213 110 4ZZ 0.05598 0.19186 0.16379 0.28308 -0.03560 111 4XY -0.00590 -0.11473 0.01458 0.26240 0.02157 112 4XZ 0.08617 0.09056 0.10667 0.01408 -0.06871 113 4YZ 0.13360 -0.16809 0.36360 0.03381 -0.02397 114 12 C 1S -0.02080 0.00896 0.01310 0.01183 -0.00017 115 2S -0.21905 -0.15001 0.42575 -0.03060 -0.08181 116 2PX 0.01514 -0.10639 0.05170 -0.04981 -0.09435 117 2PY -0.08188 0.01654 -0.17817 0.05569 -0.03211 118 2PZ 0.16335 -0.16048 0.07949 -0.02018 -0.01087 119 3S 1.44133 0.16589 -1.04529 -0.80624 0.31188 120 3PX 0.50964 0.19307 0.05112 0.53087 0.05607 121 3PY 0.00112 -0.12765 1.24146 0.64071 -0.40024 122 3PZ 0.64759 0.22875 -0.24849 -0.03683 -0.19219 123 4XX 0.03769 0.00095 0.03385 -0.00854 0.15847 124 4YY -0.00234 -0.04519 -0.07306 0.12210 -0.12252 125 4ZZ 0.01898 0.08808 0.02372 -0.11646 0.04563 126 4XY -0.13158 -0.12397 -0.15911 -0.36452 -0.14626 127 4XZ -0.14283 0.03951 -0.01903 0.33658 -0.15200 128 4YZ -0.03598 -0.24418 0.06027 -0.09689 0.01393 129 13 C 1S -0.01126 0.00164 0.00062 -0.01329 0.01744 130 2S -0.12873 -0.04579 0.03923 0.04281 0.13417 131 2PX 0.01447 0.02881 0.06880 0.03650 0.04058 132 2PY 0.00509 0.10435 0.07930 -0.10514 -0.01606 133 2PZ 0.02031 0.05760 0.12896 0.06117 0.05700 134 3S 0.66389 0.03484 0.15353 1.12743 -0.49764 135 3PX 0.42340 -0.01611 0.38309 0.36511 -0.20783 136 3PY -0.19162 -0.11855 -0.49166 -0.44249 -0.04802 137 3PZ 0.38701 -0.05259 0.43279 0.50546 -0.14614 138 4XX 0.00276 -0.02490 0.17813 0.03272 0.00793 139 4YY 0.01902 0.17841 -0.02473 0.12611 0.01588 140 4ZZ 0.02363 -0.15695 -0.15856 -0.13253 0.04072 141 4XY -0.04001 -0.08676 -0.00642 0.05169 -0.00615 142 4XZ -0.11825 -0.10968 -0.22725 -0.01497 -0.29045 143 4YZ 0.01855 -0.01877 0.20135 -0.00338 0.00638 144 14 C 1S 0.01120 0.00159 0.00062 0.01337 0.01750 145 2S 0.12775 -0.04648 0.03937 -0.04253 0.13335 146 2PX -0.01429 0.02873 0.06886 -0.03689 0.04000 147 2PY 0.00424 -0.10432 -0.07995 -0.10463 0.01462 148 2PZ -0.01977 0.05746 0.12898 -0.06142 0.05676 149 3S -0.66162 0.03953 0.15084 -1.13075 -0.50547 150 3PX -0.42061 -0.01364 0.38200 -0.36690 -0.21086 151 3PY -0.18698 0.12165 0.48983 -0.44233 0.04545 152 3PZ -0.38478 -0.04929 0.43173 -0.50814 -0.15308 153 4XX -0.00112 -0.02468 0.17801 -0.03257 0.00905 154 4YY -0.01867 0.17845 -0.02436 -0.12601 0.01528 155 4ZZ -0.02572 -0.15698 -0.15875 0.13240 0.04009 156 4XY -0.03982 0.08717 0.00683 0.05157 0.00795 157 4XZ 0.11717 -0.10995 -0.22752 0.01495 -0.28922 158 4YZ 0.01835 0.01931 -0.20090 -0.00384 -0.00588 159 15 C 1S 0.02085 0.00892 0.01299 -0.01186 -0.00037 160 2S 0.22010 -0.15030 0.42439 0.02849 -0.08331 161 2PX -0.01596 -0.10621 0.05180 0.04966 -0.09415 162 2PY -0.08053 -0.01597 0.17786 0.05511 0.03042 163 2PZ -0.16294 -0.15994 0.08001 0.02017 -0.01154 164 3S -1.44540 0.16693 -1.03775 0.81218 0.31746 165 3PX -0.50914 0.19404 0.05008 -0.53064 0.05306 166 3PY -0.00606 0.12598 -1.23882 0.64691 0.40796 167 3PZ -0.64846 0.22944 -0.24907 0.03809 -0.19174 168 4XX -0.03804 0.00124 0.03394 0.00830 0.15813 169 4YY 0.00290 -0.04630 -0.07287 -0.12204 -0.11963 170 4ZZ -0.01895 0.08892 0.02357 0.11698 0.04309 171 4XY -0.13054 0.12463 0.15820 -0.36412 0.14574 172 4XZ 0.14267 0.03987 -0.01998 -0.33725 -0.15198 173 4YZ -0.03601 0.24408 -0.05993 -0.09711 -0.01592 174 16 H 1S -0.43484 0.00319 -0.03718 -0.28154 -0.05823 175 2S -0.33013 0.06417 0.15444 -0.34573 -0.13541 176 17 H 1S 0.40195 -0.04144 -0.08521 -0.20818 -0.09566 177 2S 0.24821 -0.03901 -0.04065 -0.39241 -0.06922 178 18 H 1S -0.13526 0.06216 -0.09411 -0.13418 0.14798 179 2S -0.17982 -0.00682 -0.38274 -0.15175 0.13189 180 19 H 1S 0.12186 0.05624 0.39261 0.13898 0.12692 181 2S 0.17766 -0.00065 0.22516 0.18576 -0.04166 182 20 H 1S -0.12016 0.05721 0.39215 -0.13915 0.12451 183 2S -0.17609 0.00081 0.22455 -0.18644 -0.04355 184 21 H 1S 0.13411 0.06201 -0.09468 0.13524 0.14673 185 2S 0.17618 -0.00746 -0.38258 0.15359 0.13523 186 22 H 1S 0.43462 0.00212 -0.03725 0.28159 -0.05634 187 2S 0.33079 0.06361 0.15419 0.34519 -0.13300 188 23 H 1S -0.40265 -0.04055 -0.08398 0.20790 -0.09738 189 2S -0.24792 -0.03860 -0.03874 0.39216 -0.06860 136 137 138 139 140 V V V V V Eigenvalues -- 1.88533 1.90842 1.93559 1.95825 1.97651 1 1 C 1S -0.00023 -0.01992 0.01312 0.00006 -0.02275 2 2S -0.00206 -0.21791 0.13193 0.00017 -0.06189 3 2PX 0.00079 0.01866 0.04904 0.00010 -0.00804 4 2PY 0.04617 -0.00023 0.00037 0.10097 -0.00251 5 2PZ 0.00043 -0.00153 -0.00203 0.00022 -0.03362 6 3S 0.00628 0.83034 -0.80769 -0.00162 0.47157 7 3PX -0.00705 -0.40590 0.51737 -0.00075 0.37588 8 3PY 0.19164 0.00022 -0.00002 -0.04601 0.00164 9 3PZ 0.00132 -0.04803 -0.11598 0.00106 -0.39604 10 4XX 0.00150 0.08991 0.10191 -0.00050 0.28109 11 4YY -0.00421 -0.16350 -0.00999 0.00019 -0.30416 12 4ZZ 0.00295 0.09558 -0.09594 0.00029 0.02603 13 4XY -0.05577 -0.00015 0.00022 0.16951 -0.00346 14 4XZ 0.00218 0.10490 -0.11043 0.00028 -0.07870 15 4YZ -0.10771 -0.00052 0.00042 0.09178 -0.00399 16 2 C 1S -0.00820 0.01023 -0.00153 0.01408 -0.00145 17 2S -0.11954 0.03069 0.13193 0.13325 0.21451 18 2PX 0.01978 0.08726 -0.06990 -0.06287 0.12038 19 2PY 0.18631 -0.00094 0.00893 0.04408 0.02162 20 2PZ 0.02353 0.05447 -0.04902 0.02408 0.07499 21 3S -0.22672 0.09065 -0.24523 -0.61563 0.16818 22 3PX 0.07297 -0.01476 0.06563 -0.08218 -0.17649 23 3PY 0.80578 0.07733 0.03836 -0.01513 0.29341 24 3PZ -0.63260 0.06073 -0.24837 -0.35328 -0.34511 25 4XX 0.00584 0.04144 -0.13729 0.01624 -0.10829 26 4YY -0.04344 0.02430 0.08171 -0.04630 0.10680 27 4ZZ 0.03209 -0.02709 0.00671 -0.00833 -0.01254 28 4XY -0.27146 0.03980 0.00548 0.03158 -0.09266 29 4XZ 0.16873 -0.17906 0.14895 0.05934 -0.22229 30 4YZ -0.05374 0.13128 -0.22113 -0.02809 -0.22482 31 3 C 1S 0.00849 0.01010 -0.00130 -0.01407 -0.00142 32 2S 0.12536 0.02683 0.13763 -0.13329 0.21020 33 2PX -0.01782 0.08798 -0.07085 0.06243 0.11993 34 2PY 0.18483 0.00170 -0.00923 0.04361 -0.02311 35 2PZ -0.01876 0.05382 -0.04866 -0.02414 0.07347 36 3S 0.21850 0.11046 -0.26745 0.61354 0.17289 37 3PX -0.07245 -0.01238 0.06431 0.08276 -0.17812 38 3PY 0.80674 -0.06941 -0.04195 -0.01377 -0.29271 39 3PZ 0.63021 0.07098 -0.25275 0.35369 -0.34170 40 4XX -0.00915 0.04222 -0.13839 -0.01696 -0.10711 41 4YY 0.04742 0.02495 0.08084 0.04694 0.10447 42 4ZZ -0.03400 -0.02775 0.00792 0.00802 -0.01146 43 4XY -0.27617 -0.03987 -0.00672 0.03144 0.09502 44 4XZ -0.17187 -0.18056 0.14893 -0.05853 -0.22091 45 4YZ -0.05872 -0.13153 0.22191 -0.02818 0.22512 46 4 H 1S 0.00009 -0.05460 -0.13301 0.00085 -0.38109 47 2S 0.00240 0.06041 -0.06770 0.00049 -0.19207 48 5 H 1S -0.00365 -0.16447 0.21640 -0.00013 0.02301 49 2S -0.00061 -0.10719 0.17348 -0.00031 0.12476 50 6 H 1S -0.36334 0.12139 -0.22703 0.01859 -0.25799 51 2S -0.35193 -0.04553 0.01553 -0.05831 -0.19330 52 7 H 1S 0.36902 0.12315 -0.22642 -0.01820 -0.25891 53 2S 0.35052 -0.04251 0.01605 0.05938 -0.19213 54 8 O 1S -0.01501 0.01047 -0.01799 0.01367 -0.01454 55 2S 0.01862 0.27137 -0.24516 -0.03298 0.29047 56 2PX -0.00864 -0.05262 0.06148 -0.03528 -0.05652 57 2PY 0.21207 0.03318 -0.02577 -0.07752 0.09439 58 2PZ 0.05620 -0.00180 -0.07265 -0.09215 -0.13494 59 3S 0.17362 -0.76659 0.83638 -0.28045 -0.27884 60 3PX 0.05602 0.15386 -0.21019 0.15356 -0.06963 61 3PY -0.29904 -0.19329 0.27903 0.07089 -0.02948 62 3PZ -0.14231 -0.01396 0.20840 0.18057 0.27502 63 4XX 0.07853 0.05606 -0.05275 0.00811 -0.03641 64 4YY -0.44165 0.11101 -0.10727 0.08103 0.07343 65 4ZZ 0.29979 -0.01608 0.01197 -0.03830 0.05568 66 4XY 0.24567 0.00683 -0.11363 0.05774 -0.16056 67 4XZ 0.17044 -0.00753 -0.07788 -0.04301 -0.21561 68 4YZ 0.12450 -0.06772 0.13188 0.02418 0.12261 69 9 O 1S 0.01515 0.01035 -0.01784 -0.01368 -0.01431 70 2S -0.01683 0.26802 -0.24171 0.03165 0.28711 71 2PX 0.00853 -0.05218 0.06122 0.03520 -0.05879 72 2PY 0.21121 -0.03208 0.02549 -0.07752 -0.09136 73 2PZ -0.05474 -0.00197 -0.07243 0.09226 -0.13750 74 3S -0.17937 -0.75586 0.82568 0.28333 -0.27547 75 3PX -0.05314 0.15072 -0.20726 -0.15321 -0.06756 76 3PY -0.29638 0.19008 -0.27745 0.07082 0.02674 77 3PZ 0.14056 -0.01410 0.20899 -0.18120 0.27844 78 4XX -0.07841 0.05550 -0.05213 -0.00794 -0.03696 79 4YY 0.44229 0.11107 -0.10574 -0.08154 0.07393 80 4ZZ -0.29887 -0.01734 0.01166 0.03814 0.05465 81 4XY 0.24496 -0.00626 0.11456 0.05677 0.15774 82 4XZ -0.17208 -0.00875 -0.07683 0.04346 -0.21399 83 4YZ 0.12917 0.06856 -0.13235 0.02426 -0.12570 84 10 C 1S 0.03168 0.03118 0.00551 -0.00094 -0.01520 85 2S 0.31262 -0.12369 -0.23999 0.14939 -0.04516 86 2PX 0.03036 0.00938 -0.06671 0.02888 -0.05560 87 2PY 0.00361 -0.08226 -0.11107 0.10607 0.05577 88 2PZ -0.01158 0.02299 0.01371 -0.08703 0.03172 89 3S -1.12112 -0.30005 0.18697 -0.13773 0.32416 90 3PX -0.19192 -0.10244 -0.10297 -0.52063 0.16834 91 3PY -0.21421 0.28999 0.05819 -0.60676 -0.18408 92 3PZ 0.17090 -0.03762 0.06001 0.36513 -0.12900 93 4XX -0.00890 -0.29039 -0.00257 0.07545 0.10349 94 4YY -0.02539 0.32118 0.22713 0.05239 -0.18786 95 4ZZ 0.03276 -0.02356 -0.18636 -0.15966 0.08928 96 4XY 0.01866 0.13267 0.24533 -0.05112 0.00755 97 4XZ 0.06048 0.21280 -0.09474 -0.16669 -0.05247 98 4YZ 0.00791 0.04198 -0.01598 0.30054 0.03095 99 11 C 1S -0.03198 0.03084 0.00554 0.00097 -0.01534 100 2S -0.31350 -0.12602 -0.24161 -0.14927 -0.04518 101 2PX -0.02951 0.00906 -0.06666 -0.02863 -0.05591 102 2PY 0.00190 0.08267 0.11072 0.10592 -0.05512 103 2PZ 0.01199 0.02281 0.01456 0.08732 0.03100 104 3S 1.12662 -0.29093 0.19201 0.13622 0.32729 105 3PX 0.19197 -0.10207 -0.10071 0.51974 0.16897 106 3PY -0.20787 -0.29378 -0.05723 -0.60667 0.17940 107 3PZ -0.16840 -0.03798 0.05572 -0.36474 -0.12771 108 4XX 0.01279 -0.29081 -0.00250 -0.07579 0.10304 109 4YY 0.02245 0.32162 0.22703 -0.05313 -0.18753 110 4ZZ -0.03345 -0.02355 -0.18619 0.16092 0.08947 111 4XY 0.02029 -0.13127 -0.24682 -0.05133 -0.00587 112 4XZ -0.06289 0.21149 -0.09391 0.16568 -0.05263 113 4YZ 0.00749 -0.04040 0.01584 0.30082 -0.02936 114 12 C 1S -0.00094 0.00079 -0.00034 -0.02245 0.00844 115 2S 0.06129 -0.07542 -0.00201 -0.45110 -0.14259 116 2PX 0.01936 0.03803 -0.06461 -0.04135 0.10323 117 2PY 0.06477 -0.02057 -0.06644 0.15528 0.12466 118 2PZ -0.04876 -0.01930 0.02225 -0.05130 0.06941 119 3S -0.26602 -0.14147 0.10686 1.31595 -0.14114 120 3PX -0.18372 0.20359 0.21371 -0.07929 -0.23865 121 3PY -0.22093 0.34538 -0.24052 0.16856 -0.17671 122 3PZ -0.03600 0.25638 -0.17212 0.13906 -0.16060 123 4XX -0.03609 -0.09738 0.18745 -0.25712 -0.00312 124 4YY 0.10379 -0.02982 -0.08243 0.40710 0.00212 125 4ZZ -0.08113 0.07746 -0.04131 -0.09350 -0.03826 126 4XY 0.04795 -0.01432 -0.29679 0.13426 0.06891 127 4XZ 0.01073 0.25124 -0.00990 -0.11415 0.09533 128 4YZ 0.07547 -0.04702 0.10332 -0.15391 0.06302 129 13 C 1S 0.00153 -0.01171 0.00805 0.00061 0.00030 130 2S -0.05889 -0.33207 -0.05902 0.08598 0.04618 131 2PX -0.03039 -0.04518 0.02122 0.05807 0.01263 132 2PY 0.04148 0.10090 0.08176 0.17727 -0.07712 133 2PZ -0.02296 0.00541 0.01681 0.05975 0.00749 134 3S -0.14512 0.60990 -0.13484 -0.18001 -0.20290 135 3PX -0.05916 0.25294 -0.13764 -0.34626 0.05868 136 3PY 0.15329 -0.10577 -0.10797 -0.33927 0.04779 137 3PZ -0.19572 0.21360 -0.02217 -0.46874 0.09387 138 4XX 0.01946 -0.15520 -0.21016 0.10487 0.11010 139 4YY -0.03094 0.21526 0.20259 -0.01479 -0.12371 140 4ZZ -0.00042 -0.14533 0.00761 -0.05834 0.00008 141 4XY -0.03818 0.03227 -0.01295 -0.09666 0.19578 142 4XZ 0.05889 0.12785 -0.14378 0.11513 0.04917 143 4YZ -0.01262 0.14887 0.00714 -0.15048 0.20363 144 14 C 1S -0.00106 -0.01178 0.00811 -0.00048 0.00030 145 2S 0.06359 -0.33217 -0.05947 -0.08462 0.04751 146 2PX 0.03156 -0.04518 0.02084 -0.05768 0.01298 147 2PY 0.04238 -0.09981 -0.08260 0.17787 0.07848 148 2PZ 0.02424 0.00535 0.01643 -0.05944 0.00783 149 3S 0.13061 0.61430 -0.13936 0.17558 -0.20697 150 3PX 0.05300 0.25564 -0.13991 0.34453 0.05894 151 3PY 0.15289 0.10451 0.10942 -0.33977 -0.05180 152 3PZ 0.19107 0.21700 -0.02480 0.46711 0.09441 153 4XX -0.01872 -0.15599 -0.20955 -0.10427 0.10876 154 4YY 0.03046 0.21603 0.20223 0.01482 -0.12239 155 4ZZ 0.00199 -0.14539 0.00741 0.05805 -0.00006 156 4XY -0.03802 -0.03302 0.01491 -0.09654 -0.19741 157 4XZ -0.06621 0.12681 -0.14332 -0.11728 0.04739 158 4YZ -0.01207 -0.14854 -0.00690 -0.15021 -0.20449 159 15 C 1S 0.00092 0.00099 -0.00060 0.02231 0.00865 160 2S -0.06325 -0.07272 -0.00620 0.45017 -0.13914 161 2PX -0.02147 0.03838 -0.06502 0.04118 0.10356 162 2PY 0.06521 0.02140 0.06604 0.15559 -0.12405 163 2PZ 0.04853 -0.01929 0.02301 0.05156 0.06882 164 3S 0.27566 -0.14992 0.12146 -1.31016 -0.14996 165 3PX 0.18370 0.20303 0.21542 0.07890 -0.24049 166 3PY -0.20883 -0.34740 0.24324 0.17002 0.18008 167 3PZ 0.03146 0.25749 -0.17309 -0.13914 -0.15977 168 4XX 0.04012 -0.09767 0.18914 0.25819 -0.00270 169 4YY -0.10693 -0.03203 -0.08126 -0.40755 -0.00078 170 4ZZ 0.08226 0.07964 -0.04358 0.09307 -0.03639 171 4XY 0.05065 0.01388 0.29713 0.13362 -0.06828 172 4XZ -0.01520 0.25173 -0.00988 0.11340 0.09564 173 4YZ 0.07462 0.04774 -0.10496 -0.15528 -0.06220 174 16 H 1S 0.12251 0.25427 0.17413 0.12602 -0.08060 175 2S 0.12983 -0.00125 -0.06350 -0.03125 -0.07923 176 17 H 1S -0.09184 0.22306 -0.12124 0.12693 -0.08430 177 2S 0.01249 -0.03389 -0.02079 0.28848 0.07805 178 18 H 1S -0.00550 -0.01078 0.16509 -0.51580 0.04031 179 2S 0.15304 -0.14772 0.07210 -0.05849 0.06028 180 19 H 1S -0.10170 0.10190 0.07366 -0.19667 0.17310 181 2S -0.07162 0.01784 -0.02604 -0.03627 0.02183 182 20 H 1S 0.10413 0.10304 0.07298 0.19750 0.17451 183 2S 0.07026 0.01832 -0.02629 0.03613 0.02122 184 21 H 1S 0.00917 -0.00864 0.16349 0.51596 0.04444 185 2S -0.14894 -0.14797 0.07163 0.05853 0.06136 186 22 H 1S -0.12488 0.25339 0.17322 -0.12573 -0.08086 187 2S -0.13258 -0.00195 -0.06398 0.03170 -0.07968 188 23 H 1S 0.08913 0.22425 -0.12195 -0.12751 -0.08396 189 2S -0.01392 -0.03385 -0.02141 -0.28884 0.07744 141 142 143 144 145 V V V V V Eigenvalues -- 1.97837 1.98103 2.00055 2.01937 2.04156 1 1 C 1S -0.00005 0.00013 0.03156 -0.02231 -0.03149 2 2S -0.00055 0.00031 0.08936 0.02849 -0.02711 3 2PX 0.00022 0.00001 0.09466 -0.04566 -0.12536 4 2PY 0.29507 -0.17721 -0.00042 0.00035 0.00028 5 2PZ 0.00054 0.00026 0.03837 -0.15601 -0.01721 6 3S 0.00049 -0.00330 -0.97429 0.81970 0.86691 7 3PX 0.00034 -0.00263 0.03296 0.54409 -0.39768 8 3PY -0.16794 0.13906 0.00013 0.00012 -0.00041 9 3PZ -0.00138 0.00272 0.15119 -0.47398 0.46197 10 4XX 0.00112 -0.00184 -0.04333 0.31223 -0.24909 11 4YY -0.00252 0.00191 0.15815 -0.06834 -0.06608 12 4ZZ 0.00133 -0.00023 -0.12906 -0.19963 0.34018 13 4XY 0.39466 -0.32131 -0.00053 0.00051 0.00046 14 4XZ 0.00075 0.00025 0.11008 -0.11678 -0.35821 15 4YZ 0.41389 -0.29911 -0.00018 0.00043 -0.00024 16 2 C 1S -0.01317 -0.01672 0.00864 0.00492 0.00215 17 2S -0.43585 -0.27534 -0.04185 0.16386 0.30741 18 2PX 0.00971 0.12660 -0.12105 -0.04870 -0.03446 19 2PY 0.05020 -0.03901 0.09391 -0.20027 -0.19579 20 2PZ -0.08610 0.01973 -0.04828 0.05618 -0.01724 21 3S 1.15815 1.16048 -0.53237 -0.21119 -0.07702 22 3PX -0.05099 -0.25837 0.27888 0.15478 0.01915 23 3PY -0.20487 0.00615 -0.39428 0.09804 0.43582 24 3PZ 0.30522 0.17230 0.07191 0.09041 -0.23498 25 4XX 0.08725 0.08135 -0.09531 0.33072 0.02781 26 4YY -0.07681 0.05441 0.18147 -0.35662 -0.29903 27 4ZZ -0.00934 -0.07460 -0.14863 0.05714 0.28443 28 4XY -0.12972 -0.00584 0.07292 0.12419 -0.02172 29 4XZ 0.08321 -0.09530 0.23321 0.06562 0.17939 30 4YZ 0.01860 0.02456 0.11109 0.25441 -0.18367 31 3 C 1S 0.01319 0.01667 0.00835 0.00488 0.00225 32 2S 0.43673 0.27206 -0.04631 0.16490 0.30918 33 2PX -0.00798 -0.12736 -0.12039 -0.04864 -0.03448 34 2PY 0.04858 -0.03946 -0.09395 0.20082 0.19570 35 2PZ 0.08714 -0.02065 -0.04872 0.05685 -0.01649 36 3S -1.15460 -1.15880 -0.51861 -0.20702 -0.08726 37 3PX 0.04875 0.25952 0.27603 0.15784 0.01398 38 3PY -0.20685 0.00854 0.39421 -0.09300 -0.44012 39 3PZ -0.30932 -0.16923 0.07112 0.09303 -0.23907 40 4XX -0.08996 -0.08131 -0.09452 0.32998 0.02773 41 4YY 0.08038 -0.05406 0.18171 -0.35537 -0.29986 42 4ZZ 0.00823 0.07419 -0.14962 0.05675 0.28504 43 4XY -0.12815 -0.00586 -0.07200 -0.12512 0.02079 44 4XZ -0.08670 0.09676 0.23412 0.06451 0.17919 45 4YZ 0.02098 0.02277 -0.11091 -0.25548 0.18272 46 4 H 1S -0.00080 0.00254 0.16963 -0.50499 0.10626 47 2S -0.00030 0.00125 0.13290 -0.24571 0.04485 48 5 H 1S -0.00021 -0.00050 0.21925 0.19829 -0.60080 49 2S 0.00058 -0.00069 0.00902 0.03188 -0.13667 50 6 H 1S -0.09657 -0.07547 0.16614 0.28078 -0.27899 51 2S 0.04922 -0.06971 0.21095 -0.03640 -0.09252 52 7 H 1S 0.09404 0.07690 0.16368 0.28236 -0.27924 53 2S -0.05154 0.07122 0.20965 -0.03490 -0.09375 54 8 O 1S 0.00897 -0.01991 -0.00312 0.02235 0.00277 55 2S -0.28527 -0.07118 -0.39914 0.05217 0.17453 56 2PX -0.11967 0.16805 0.06303 0.24724 0.05487 57 2PY -0.16541 0.14695 -0.06947 0.00246 0.03497 58 2PZ -0.14310 0.09030 0.01823 0.08241 0.12276 59 3S 0.50149 0.48261 0.83337 -0.45973 -0.37922 60 3PX 0.01899 -0.37021 -0.07030 -0.42583 -0.07692 61 3PY 0.19444 -0.08672 0.17956 -0.20425 -0.08742 62 3PZ 0.14494 -0.15501 0.01041 -0.01418 -0.29360 63 4XX -0.05319 0.08569 0.01649 -0.09470 0.10396 64 4YY -0.00428 -0.19267 -0.13253 -0.01382 0.09080 65 4ZZ -0.03987 0.03295 -0.04865 0.18419 -0.14726 66 4XY 0.19194 -0.03747 0.06205 -0.26797 0.02641 67 4XZ 0.03940 -0.11280 0.08654 0.02815 -0.01758 68 4YZ 0.14863 -0.09489 0.06405 0.06571 -0.22736 69 9 O 1S -0.00919 0.01997 -0.00314 0.02231 0.00287 70 2S 0.28823 0.06915 -0.40030 0.05163 0.17582 71 2PX 0.11778 -0.16856 0.06289 0.24745 0.05515 72 2PY -0.16678 0.14789 0.06932 -0.00220 -0.03547 73 2PZ 0.14093 -0.08919 0.01784 0.08272 0.12261 74 3S -0.50315 -0.48035 0.83610 -0.45722 -0.38493 75 3PX -0.01700 0.37288 -0.07134 -0.42622 -0.07627 76 3PY 0.19427 -0.08778 -0.17937 0.20257 0.08927 77 3PZ -0.14116 0.15267 0.01010 -0.01437 -0.29242 78 4XX 0.05338 -0.08484 0.01650 -0.09522 0.10473 79 4YY 0.00478 0.19259 -0.13335 -0.01267 0.09051 80 4ZZ 0.04007 -0.03455 -0.04826 0.18338 -0.14683 81 4XY 0.19222 -0.04005 -0.06359 0.26939 -0.02622 82 4XZ -0.04134 0.11460 0.08626 0.02852 -0.01758 83 4YZ 0.14757 -0.09302 -0.06460 -0.06526 0.22781 84 10 C 1S -0.01806 -0.02094 0.01886 -0.00584 0.00656 85 2S 0.03384 0.17910 0.09971 -0.02023 -0.13172 86 2PX -0.02031 -0.00563 0.00937 -0.03795 0.01751 87 2PY -0.03296 -0.02562 0.06337 -0.02093 0.02116 88 2PZ -0.08507 -0.14556 0.05804 -0.00241 0.07446 89 3S 0.33491 0.09077 -0.61376 0.16396 -0.07726 90 3PX -0.13064 -0.39353 0.03583 -0.06249 0.12521 91 3PY 0.28552 0.07815 -0.01354 0.01518 -0.08652 92 3PZ 0.17492 0.39976 0.17038 -0.07381 0.00256 93 4XX -0.01389 0.06628 -0.03433 0.02159 -0.05642 94 4YY 0.04820 0.06999 -0.00861 -0.03784 0.05046 95 4ZZ -0.04225 -0.16774 0.07113 0.01559 0.03207 96 4XY -0.18319 -0.21524 0.05325 0.10272 -0.03646 97 4XZ -0.09252 -0.20539 0.01279 -0.03231 0.00593 98 4YZ -0.08344 0.01058 0.10377 -0.04283 0.13138 99 11 C 1S 0.01803 0.02124 0.01865 -0.00577 0.00653 100 2S -0.03373 -0.17861 0.10271 -0.02201 -0.13017 101 2PX 0.01990 0.00619 0.00899 -0.03794 0.01760 102 2PY -0.03459 -0.02604 -0.06317 0.02084 -0.02112 103 2PZ 0.08593 0.14592 0.05595 -0.00125 0.07355 104 3S -0.33490 -0.09729 -0.61324 0.16360 -0.07766 105 3PX 0.13358 0.39292 0.03312 -0.05912 0.12202 106 3PY 0.28825 0.07701 0.01250 -0.01465 0.08601 107 3PZ -0.17619 -0.39905 0.17530 -0.07660 0.00499 108 4XX 0.01347 -0.06966 -0.03326 0.02137 -0.05615 109 4YY -0.05051 -0.06850 -0.00726 -0.03836 0.05110 110 4ZZ 0.04514 0.16979 0.06830 0.01653 0.03103 111 4XY -0.18298 -0.21540 -0.05068 -0.10408 0.03744 112 4XZ 0.09310 0.20678 0.01026 -0.03143 0.00542 113 4YZ -0.08561 0.00879 -0.10414 0.04291 -0.13132 114 12 C 1S 0.02236 0.02601 -0.01462 -0.00216 -0.00018 115 2S 0.23926 0.15915 -0.71266 0.00361 -0.31254 116 2PX 0.03131 -0.00218 0.05473 0.04531 -0.01644 117 2PY -0.03973 0.00893 0.15597 0.01478 0.08939 118 2PZ -0.06627 -0.13115 0.08356 0.04300 -0.02892 119 3S -0.70705 -0.76842 1.45274 -0.11472 0.58077 120 3PX -0.14977 -0.12475 -0.01407 -0.00539 -0.12245 121 3PY -0.18152 0.01681 -0.63391 0.17801 -0.64051 122 3PZ 0.23196 0.47996 -0.13032 -0.17710 0.01526 123 4XX -0.02436 -0.15988 0.02199 -0.03490 0.00199 124 4YY -0.19642 -0.07406 -0.15571 0.05889 -0.06994 125 4ZZ 0.19990 0.23678 0.14080 -0.05389 0.11609 126 4XY -0.03747 0.02573 0.10320 -0.07692 -0.00371 127 4XZ 0.01752 0.02132 0.03515 0.07351 -0.00908 128 4YZ -0.14563 -0.26709 0.05235 0.06592 0.00956 129 13 C 1S -0.00027 -0.00208 0.01314 -0.00285 0.01244 130 2S 0.16806 0.20996 0.04503 -0.05958 0.08182 131 2PX 0.04683 0.07254 -0.00787 -0.02277 0.00553 132 2PY -0.10111 -0.07580 -0.11640 -0.01919 -0.06547 133 2PZ 0.04765 0.07121 0.04985 0.02887 0.03858 134 3S -0.34462 -0.16346 -0.65300 0.05801 -0.44980 135 3PX 0.01886 0.05771 -0.13728 0.11068 -0.18026 136 3PY 0.37258 0.35609 0.04907 -0.05009 0.10140 137 3PZ -0.00068 0.00163 -0.09268 0.07876 -0.20192 138 4XX -0.05046 -0.02144 0.08320 0.06097 0.03495 139 4YY 0.05753 0.07497 -0.10762 -0.08410 -0.02132 140 4ZZ -0.01062 -0.04678 0.05144 0.04543 0.01110 141 4XY 0.11133 0.11772 0.24243 0.02827 0.08002 142 4XZ -0.10064 -0.07892 -0.08548 0.00264 -0.14077 143 4YZ 0.01940 -0.04982 0.32327 0.08052 0.12347 144 14 C 1S 0.00029 0.00209 0.01314 -0.00287 0.01248 145 2S -0.16711 -0.20984 0.04939 -0.06178 0.08336 146 2PX -0.04669 -0.07259 -0.00641 -0.02325 0.00586 147 2PY -0.09889 -0.07492 0.11757 0.01864 0.06568 148 2PZ -0.04733 -0.07098 0.05124 0.02836 0.03897 149 3S 0.33991 0.16303 -0.66098 0.06535 -0.45608 150 3PX -0.01746 -0.05709 -0.13838 0.11275 -0.18188 151 3PY 0.37049 0.35485 -0.05545 0.05360 -0.10294 152 3PZ 0.00255 -0.00163 -0.09499 0.08183 -0.20418 153 4XX 0.05330 0.02252 0.08270 0.06086 0.03509 154 4YY -0.06059 -0.07564 -0.10514 -0.08443 -0.02059 155 4ZZ 0.01048 0.04622 0.04949 0.04599 0.01020 156 4XY 0.10617 0.11629 -0.24388 -0.02780 -0.08035 157 4XZ 0.10201 0.07919 -0.08735 0.00293 -0.14135 158 4YZ 0.01351 -0.05197 -0.32308 -0.08095 -0.12316 159 15 C 1S -0.02217 -0.02595 -0.01427 -0.00225 -0.00015 160 2S -0.24598 -0.16304 -0.71116 0.00381 -0.31325 161 2PX -0.02920 0.00240 0.05426 0.04532 -0.01672 162 2PY -0.04328 0.00761 -0.15641 -0.01462 -0.08959 163 2PZ 0.06732 0.13076 0.08158 0.04385 -0.02957 164 3S 0.71034 0.77345 1.44507 -0.11515 0.58229 165 3PX 0.14522 0.12458 -0.01451 -0.00382 -0.12348 166 3PY -0.17568 0.01935 0.63602 -0.18103 0.64315 167 3PZ -0.23336 -0.47716 -0.12326 -0.17993 0.01758 168 4XX 0.02323 0.15878 0.02072 -0.03420 0.00171 169 4YY 0.19603 0.07395 -0.15668 0.05948 -0.07053 170 4ZZ -0.19918 -0.23559 0.14327 -0.05536 0.11706 171 4XY -0.04065 0.02368 -0.10268 0.07687 0.00350 172 4XZ -0.01553 -0.02091 0.03518 0.07351 -0.00918 173 4YZ -0.14523 -0.26576 -0.04940 -0.06723 -0.00878 174 16 H 1S -0.00143 0.01330 0.10630 0.03116 0.01843 175 2S -0.01172 0.11487 0.02913 0.04810 -0.10406 176 17 H 1S 0.08650 0.17016 0.05661 -0.08929 0.07346 177 2S 0.02199 0.12249 0.03597 0.02560 0.02116 178 18 H 1S 0.26726 0.11548 0.07192 -0.05673 0.14369 179 2S 0.08953 0.06323 0.06673 -0.07612 0.16242 180 19 H 1S 0.09787 0.05926 0.30227 0.06098 0.12990 181 2S -0.06153 -0.04459 -0.07861 0.02687 -0.10646 182 20 H 1S -0.09337 -0.05791 0.30315 0.06082 0.13018 183 2S 0.06129 0.04392 -0.07996 0.02808 -0.10708 184 21 H 1S -0.26630 -0.11520 0.07395 -0.05778 0.14446 185 2S -0.08834 -0.06330 0.06789 -0.07717 0.16318 186 22 H 1S 0.00110 -0.01149 0.10603 0.03075 0.01869 187 2S 0.01081 -0.11398 0.02966 0.04742 -0.10300 188 23 H 1S -0.08573 -0.16769 0.05807 -0.09013 0.07406 189 2S -0.02076 -0.12278 0.03686 0.02455 0.02216 146 147 148 149 150 V V V V V Eigenvalues -- 2.08888 2.12024 2.14080 2.16026 2.23008 1 1 C 1S 0.00182 -0.00002 -0.00349 -0.02379 0.00004 2 2S -0.06296 0.00020 0.11982 -0.54494 0.00058 3 2PX 0.01962 -0.00025 -0.08075 0.08792 -0.00004 4 2PY 0.00009 0.09738 -0.00005 -0.00010 0.02682 5 2PZ 0.00600 0.00005 -0.03128 0.05951 0.00000 6 3S 0.19839 -0.00048 -0.19615 0.89064 -0.00099 7 3PX -0.36917 0.00211 0.56937 -0.79281 0.00112 8 3PY -0.00020 -0.07224 0.00048 0.00063 0.03452 9 3PZ 0.29260 -0.00216 -0.40620 -0.46945 0.00045 10 4XX -0.07065 -0.00005 0.01314 -0.36963 -0.00026 11 4YY 0.05367 0.00011 0.04611 0.32834 -0.00082 12 4ZZ 0.04962 -0.00018 -0.10239 0.04534 0.00109 13 4XY -0.00003 0.05180 -0.00030 -0.00084 -0.49474 14 4XZ -0.07224 0.00069 0.17853 0.59137 -0.00143 15 4YZ 0.00003 0.11395 -0.00010 0.00025 0.43055 16 2 C 1S 0.00258 -0.00058 0.00356 0.02928 -0.00936 17 2S 0.02874 -0.33185 0.22570 0.49971 -0.01391 18 2PX -0.07155 0.14995 -0.01884 0.01350 0.02876 19 2PY 0.00550 0.00711 -0.11539 -0.20754 -0.06963 20 2PZ -0.04605 -0.02234 0.03339 0.07216 0.00148 21 3S -0.17849 1.23463 -0.06632 -0.52625 0.67736 22 3PX 0.23738 -0.15768 -0.08137 -0.35496 0.19416 23 3PY -0.15541 -0.12737 0.30414 0.47230 -0.42381 24 3PZ 0.20305 0.63354 -0.19967 -0.41018 0.27037 25 4XX 0.01416 0.06146 0.04968 -0.15262 -0.09910 26 4YY -0.04357 -0.01625 -0.10274 -0.22289 0.06315 27 4ZZ 0.02230 0.09843 0.03544 0.42230 0.03450 28 4XY 0.05153 -0.05842 -0.05419 -0.03102 -0.19545 29 4XZ 0.02471 -0.41859 -0.01112 -0.16768 0.07778 30 4YZ 0.04544 0.00714 -0.01937 -0.00857 0.34181 31 3 C 1S 0.00265 0.00043 0.00375 0.02936 0.00924 32 2S 0.03100 0.33165 0.22693 0.49931 0.01117 33 2PX -0.07191 -0.14962 -0.01829 0.01348 -0.02877 34 2PY -0.00536 0.00831 0.11511 0.20737 -0.07049 35 2PZ -0.04577 0.02258 0.03374 0.07249 -0.00182 36 3S -0.18695 -1.22900 -0.07518 -0.52755 -0.67386 37 3PX 0.23760 0.15515 -0.08384 -0.35690 -0.19346 38 3PY 0.15313 -0.13086 -0.30848 -0.47220 -0.42206 39 3PZ 0.19984 -0.63362 -0.20232 -0.40990 -0.26849 40 4XX 0.01350 -0.06076 0.04952 -0.15237 0.09869 41 4YY -0.04339 0.01446 -0.10290 -0.22298 -0.06352 42 4ZZ 0.02234 -0.09719 0.03611 0.42249 -0.03361 43 4XY -0.05176 -0.05811 0.05411 0.03060 -0.19483 44 4XZ 0.02504 0.41711 -0.01257 -0.16857 -0.07763 45 4YZ -0.04533 0.00697 0.01936 0.00807 0.34063 46 4 H 1S 0.11018 -0.00037 -0.08836 0.37324 -0.00032 47 2S 0.14949 -0.00112 -0.26595 0.05111 -0.00022 48 5 H 1S -0.18756 0.00120 0.31846 0.05199 -0.00033 49 2S -0.11886 0.00067 0.06776 0.04155 0.00022 50 6 H 1S 0.09728 0.04008 -0.07758 -0.13500 0.14507 51 2S 0.15468 0.04223 -0.09026 -0.18522 0.08845 52 7 H 1S 0.09727 -0.04121 -0.07781 -0.13449 -0.14430 53 2S 0.15425 -0.04381 -0.09122 -0.18534 -0.08805 54 8 O 1S 0.00835 0.00358 -0.00127 0.01023 -0.00641 55 2S 0.02643 -0.40711 -0.09683 -0.16462 -0.09666 56 2PX 0.02110 0.12321 0.01849 -0.10025 0.04286 57 2PY 0.00418 -0.11697 -0.03705 -0.13003 -0.01699 58 2PZ 0.04375 0.05892 -0.05921 -0.07396 -0.06363 59 3S -0.25741 0.82568 0.30560 0.11234 0.36330 60 3PX 0.03624 -0.33786 -0.15672 -0.05164 -0.24551 61 3PY -0.11313 0.20527 0.14609 0.09995 0.13427 62 3PZ -0.12579 -0.09313 0.17337 -0.12473 0.17445 63 4XX 0.13466 -0.00442 -0.09077 -0.21717 -0.11281 64 4YY 0.02491 -0.08758 -0.06110 0.01711 -0.00474 65 4ZZ -0.12153 -0.04321 0.11914 0.19851 0.08647 66 4XY 0.09788 0.02143 -0.15994 0.00467 -0.29773 67 4XZ 0.04801 0.06930 -0.03929 0.05655 -0.05797 68 4YZ -0.09304 0.01380 0.10178 0.01157 0.24720 69 9 O 1S 0.00840 -0.00358 -0.00119 0.01026 0.00639 70 2S 0.02754 0.40734 -0.09736 -0.16469 0.09766 71 2PX 0.02081 -0.12348 0.01899 -0.10020 -0.04277 72 2PY -0.00418 -0.11648 0.03750 0.13043 -0.01744 73 2PZ 0.04377 -0.05972 -0.05881 -0.07369 0.06382 74 3S -0.26129 -0.82616 0.30385 0.11154 -0.36533 75 3PX 0.03783 0.33806 -0.15683 -0.05163 0.24642 76 3PY 0.11372 0.20381 -0.14597 -0.09971 0.13495 77 3PZ -0.12540 0.09504 0.17307 -0.12465 -0.17419 78 4XX 0.13451 0.00258 -0.09069 -0.21677 0.11127 79 4YY 0.02532 0.08766 -0.06098 0.01711 0.00463 80 4ZZ -0.12130 0.04500 0.11896 0.19805 -0.08467 81 4XY -0.09766 0.02273 0.15986 -0.00500 -0.29756 82 4XZ 0.04812 -0.06932 -0.03820 0.05673 0.05800 83 4YZ 0.09341 0.01338 -0.10232 -0.01190 0.24749 84 10 C 1S -0.00788 -0.01014 0.01564 -0.01189 0.00444 85 2S 0.42717 -0.26174 -0.19433 -0.04685 0.11269 86 2PX -0.01441 0.00894 0.02608 -0.02383 0.03446 87 2PY 0.12072 -0.03463 -0.08253 0.03297 0.02768 88 2PZ -0.09757 0.05374 0.09507 0.00059 -0.00954 89 3S -0.16531 0.44467 -0.13213 0.23685 -0.51243 90 3PX 0.06128 -0.09032 0.57330 -0.00571 -0.04657 91 3PY -0.21699 0.15948 0.09638 -0.15109 -0.11267 92 3PZ 0.33252 -0.00133 -0.17793 0.01184 0.03823 93 4XX 0.41129 0.13989 0.15214 0.01584 -0.12138 94 4YY -0.21622 -0.07145 0.17065 -0.06524 0.01475 95 4ZZ -0.24224 -0.03024 -0.24535 0.02958 0.07177 96 4XY -0.00468 0.13747 -0.42759 0.10149 -0.10124 97 4XZ 0.03409 0.05611 0.17007 -0.01717 0.12094 98 4YZ -0.15226 -0.13863 0.07821 0.04761 0.00643 99 11 C 1S -0.00780 0.01016 0.01550 -0.01203 -0.00442 100 2S 0.42855 0.25988 -0.19582 -0.04788 -0.11211 101 2PX -0.01454 -0.00899 0.02604 -0.02387 -0.03452 102 2PY -0.12046 -0.03383 0.08272 -0.03277 0.02766 103 2PZ -0.09817 -0.05367 0.09468 0.00029 0.00924 104 3S -0.16636 -0.44157 -0.12163 0.24313 0.51233 105 3PX 0.06239 0.09249 0.57156 -0.00675 0.04549 106 3PY 0.21714 0.15888 -0.09864 0.14924 -0.11256 107 3PZ 0.33229 -0.00104 -0.17823 0.01107 -0.03801 108 4XX 0.41134 -0.14060 0.15340 0.01619 0.12083 109 4YY -0.21666 0.07287 0.17024 -0.06511 -0.01455 110 4ZZ -0.24188 0.02977 -0.24596 0.02917 -0.07151 111 4XY 0.00365 0.13910 0.42552 -0.10138 -0.10190 112 4XZ 0.03527 -0.05509 0.17204 -0.01733 -0.12132 113 4YZ 0.15260 -0.13893 -0.07654 -0.04705 0.00678 114 12 C 1S -0.00627 0.00580 -0.00612 0.00601 -0.00031 115 2S -0.02615 0.18723 0.03035 -0.12963 0.16943 116 2PX 0.11337 0.10421 0.02679 -0.00502 -0.01182 117 2PY -0.01578 0.04334 -0.03326 0.07818 -0.03850 118 2PZ 0.21744 0.01081 0.02868 -0.00438 0.02015 119 3S -0.13764 -0.69942 0.19814 -0.01031 -0.26342 120 3PX 0.16396 -0.42229 -0.44236 0.05191 0.04393 121 3PY 0.18696 0.14923 -0.35277 -0.25268 0.29933 122 3PZ -0.09333 0.07018 0.07440 -0.06469 -0.18437 123 4XX 0.19681 -0.22869 0.08187 0.02980 -0.14342 124 4YY -0.02401 0.09679 -0.17585 0.06565 0.14395 125 4ZZ -0.20279 0.06160 0.12620 -0.07173 -0.00901 126 4XY -0.04160 0.27353 0.16122 -0.11543 -0.06942 127 4XZ 0.10210 0.19459 -0.08363 0.06145 -0.02288 128 4YZ 0.09047 0.06831 -0.09333 0.05984 0.00252 129 13 C 1S -0.02425 -0.00770 0.00688 0.00307 0.00492 130 2S -0.50815 -0.37266 -0.10833 0.03814 -0.03641 131 2PX -0.05228 -0.14156 -0.00744 0.00368 0.00809 132 2PY 0.16453 0.05297 0.06220 -0.02744 0.07294 133 2PZ -0.06284 -0.11554 -0.02133 0.00773 0.03309 134 3S 0.61832 0.94973 -0.34373 -0.08646 0.28985 135 3PX 0.36287 0.37357 -0.04354 -0.05055 -0.09178 136 3PY -0.22865 -0.32736 -0.19331 0.08862 -0.22261 137 3PZ 0.37113 0.32244 -0.14313 0.00248 0.13543 138 4XX -0.07810 -0.04169 0.05197 -0.01312 -0.09878 139 4YY 0.24047 -0.11380 0.18244 -0.03664 -0.03324 140 4ZZ -0.22858 0.11316 -0.25449 0.06653 0.18323 141 4XY 0.17235 0.08354 0.04889 0.05158 0.09631 142 4XZ 0.21422 0.18849 -0.15506 0.01363 -0.06029 143 4YZ 0.07735 -0.08084 -0.00108 0.06111 -0.18912 144 14 C 1S -0.02415 0.00763 0.00697 0.00308 -0.00496 145 2S -0.50669 0.37165 -0.10837 0.03787 0.03623 146 2PX -0.05213 0.14154 -0.00839 0.00335 -0.00803 147 2PY -0.16458 0.05227 -0.06222 0.02736 0.07326 148 2PZ -0.06289 0.11542 -0.02189 0.00752 -0.03319 149 3S 0.60853 -0.94680 -0.35536 -0.09021 -0.28806 150 3PX 0.35935 -0.37198 -0.04632 -0.05209 0.09264 151 3PY 0.22471 -0.32633 0.19060 -0.08948 -0.22307 152 3PZ 0.36775 -0.32228 -0.14812 0.00064 -0.13563 153 4XX -0.07856 0.04241 0.05262 -0.01373 0.10016 154 4YY 0.24087 0.11430 0.18191 -0.03662 0.03292 155 4ZZ -0.22852 -0.11460 -0.25514 0.06695 -0.18422 156 4XY -0.17167 0.08384 -0.04917 -0.05193 0.09606 157 4XZ 0.21364 -0.18760 -0.15428 0.01386 0.06102 158 4YZ -0.07704 -0.07989 0.00226 -0.06106 -0.18811 159 15 C 1S -0.00638 -0.00551 -0.00635 0.00595 0.00037 160 2S -0.02842 -0.18431 0.02704 -0.13074 -0.16825 161 2PX 0.11277 -0.10367 0.02682 -0.00507 0.01186 162 2PY 0.01508 0.04342 0.03250 -0.07850 -0.03852 163 2PZ 0.21715 -0.01092 0.02864 -0.00469 -0.02013 164 3S -0.12967 0.68844 0.21072 -0.00564 0.26022 165 3PX 0.16429 0.41868 -0.44557 0.05044 -0.04411 166 3PY -0.18266 0.14755 0.36124 0.25599 0.29812 167 3PZ -0.09405 -0.06857 0.07619 -0.06362 0.18546 168 4XX 0.19764 0.22921 0.08115 0.02929 0.14408 169 4YY -0.02400 -0.09785 -0.17655 0.06556 -0.14420 170 4ZZ -0.20331 -0.06094 0.12753 -0.07126 0.00827 171 4XY 0.04173 0.27261 -0.16350 0.11456 -0.07032 172 4XZ 0.10165 -0.19380 -0.08311 0.06201 0.02314 173 4YZ -0.09038 0.06909 0.09268 -0.05955 0.00289 174 16 H 1S -0.21102 -0.04570 -0.40530 0.05369 0.05645 175 2S -0.06024 -0.05265 0.02652 -0.15343 0.00834 176 17 H 1S -0.10238 0.12245 0.36315 -0.08108 -0.12663 177 2S -0.02370 -0.01761 0.17069 -0.01639 0.05165 178 18 H 1S 0.01136 -0.04406 0.16759 0.02325 -0.12657 179 2S -0.10670 0.06200 0.14903 0.08946 -0.03826 180 19 H 1S 0.09205 -0.09776 0.14154 0.02373 -0.04734 181 2S 0.12268 0.14773 -0.03518 -0.01525 0.05394 182 20 H 1S 0.09173 0.09743 0.14100 0.02327 0.04673 183 2S 0.12138 -0.14730 -0.03659 -0.01569 -0.05376 184 21 H 1S 0.01170 0.04532 0.16829 0.02357 0.12667 185 2S -0.10605 -0.06145 0.15095 0.09025 0.03839 186 22 H 1S -0.21131 0.04467 -0.40595 0.05312 -0.05559 187 2S -0.06040 0.05260 0.02618 -0.15316 -0.00802 188 23 H 1S -0.10288 -0.12075 0.36430 -0.08036 0.12605 189 2S -0.02415 0.01811 0.17114 -0.01628 -0.05209 151 152 153 154 155 V V V V V Eigenvalues -- 2.25487 2.26204 2.27984 2.29195 2.30956 1 1 C 1S -0.00307 0.00000 -0.01734 -0.00010 0.00003 2 2S -0.02643 0.00008 -0.22522 -0.00095 0.00267 3 2PX -0.01469 0.00008 -0.00265 -0.00017 -0.00071 4 2PY -0.00033 -0.02986 0.00002 0.02850 -0.00318 5 2PZ -0.00715 0.00001 -0.00542 -0.00011 -0.00045 6 3S 0.14839 -0.00085 0.59249 0.00333 -0.00305 7 3PX -0.09946 0.00130 -0.38700 -0.00180 0.00345 8 3PY 0.00002 0.00448 0.00074 -0.05826 -0.00055 9 3PZ 0.03661 -0.00132 -0.23905 -0.00149 0.00015 10 4XX 0.05860 -0.00113 0.22117 0.00149 -0.00225 11 4YY 0.02490 -0.00024 0.17275 0.00089 -0.00095 12 4ZZ -0.08620 0.00136 -0.39387 -0.00245 0.00277 13 4XY -0.00233 -0.12302 -0.00015 -0.12016 0.18005 14 4XZ 0.07845 -0.00052 0.33348 0.00179 -0.00099 15 4YZ 0.00237 0.11205 -0.00030 0.20560 -0.11478 16 2 C 1S 0.00935 0.00578 0.01440 0.00441 0.03579 17 2S 0.06517 0.06714 0.40956 0.33533 0.81657 18 2PX 0.03260 -0.02076 0.01594 0.05092 0.11573 19 2PY 0.01042 -0.02247 -0.15958 0.00136 0.05882 20 2PZ 0.00205 -0.04080 0.03441 0.10901 0.22833 21 3S -0.26250 -0.57826 -0.41719 -0.88720 -3.33390 22 3PX -0.02449 0.12361 -0.07762 -0.32865 -0.96654 23 3PY -0.09901 0.24580 0.22776 0.65750 1.54250 24 3PZ -0.16999 -0.03204 -0.39822 -0.37953 -1.83576 25 4XX 0.08543 -0.02664 0.33141 -0.16980 -0.15150 26 4YY 0.02664 0.01374 -0.20842 0.01779 -0.02461 27 4ZZ -0.10202 -0.01159 -0.15113 0.10756 0.07934 28 4XY 0.03364 -0.03416 0.04774 -0.01901 0.00147 29 4XZ 0.00546 0.14635 -0.16050 -0.20662 -0.20301 30 4YZ -0.08817 0.07338 -0.14631 0.02015 -0.06521 31 3 C 1S 0.00898 -0.00594 0.01454 -0.00433 -0.03600 32 2S 0.06028 -0.06687 0.41582 -0.32979 -0.81898 33 2PX 0.03240 0.01988 0.01653 -0.05075 -0.11573 34 2PY -0.01101 -0.02151 0.15936 0.00353 0.05802 35 2PZ 0.00233 0.04084 0.03642 -0.10851 -0.22805 36 3S -0.23352 0.58309 -0.43844 0.88275 3.33885 37 3PX -0.02465 -0.12271 -0.08449 0.32820 0.96969 38 3PY 0.11172 0.24105 -0.24035 0.65389 1.54066 39 3PZ -0.16201 0.03562 -0.40633 0.37636 1.84303 40 4XX 0.08684 0.02478 0.32859 0.17417 0.14767 41 4YY 0.02573 -0.01534 -0.20885 -0.02100 0.02589 42 4ZZ -0.10190 0.01465 -0.14879 -0.10943 -0.07683 43 4XY -0.03523 -0.03284 -0.04769 -0.02014 0.00087 44 4XZ 0.00265 -0.14639 -0.16337 0.20475 0.20576 45 4YZ 0.09122 0.07100 0.14693 0.02236 -0.06629 46 4 H 1S 0.00462 0.00010 -0.01877 -0.00031 0.00046 47 2S 0.02721 -0.00069 0.07718 0.00031 -0.00146 48 5 H 1S 0.04267 -0.00034 0.21641 0.00156 -0.00118 49 2S -0.10815 0.00149 -0.07883 -0.00050 0.00109 50 6 H 1S -0.00894 0.01754 -0.00047 -0.06395 -0.22750 51 2S -0.01806 0.05195 -0.15163 -0.23202 -0.60768 52 7 H 1S -0.00914 -0.01743 -0.00191 0.06365 0.22698 53 2S -0.01699 -0.05184 -0.15547 0.23068 0.60972 54 8 O 1S -0.00067 -0.00377 0.01167 0.01394 0.02470 55 2S -0.02016 0.11123 -0.11378 -0.16192 0.08666 56 2PX -0.01426 -0.03698 0.00148 0.11131 0.07218 57 2PY -0.00713 0.03279 -0.05136 -0.05872 -0.06692 58 2PZ 0.00944 -0.02433 -0.05073 0.03569 0.09278 59 3S 0.10850 -0.14997 0.08034 -0.08773 -1.26952 60 3PX -0.04618 0.03958 -0.20840 -0.15823 0.32751 61 3PY -0.01817 -0.08039 -0.01980 -0.01655 -0.15907 62 3PZ -0.04836 0.03987 0.01833 0.01384 -0.02113 63 4XX 0.15497 -0.05992 0.44432 0.03286 0.07359 64 4YY -0.03033 0.00547 -0.04888 -0.04284 0.07275 65 4ZZ -0.13661 0.06660 -0.35862 0.02336 -0.06110 66 4XY 0.02844 -0.06747 0.10068 -0.10994 0.03836 67 4XZ -0.03520 -0.02308 -0.14051 0.11747 0.32545 68 4YZ 0.01415 0.07511 -0.01383 0.13110 -0.08622 69 9 O 1S -0.00068 0.00387 0.01192 -0.01377 -0.02465 70 2S -0.02301 -0.11104 -0.11526 0.16083 -0.08381 71 2PX -0.01381 0.03761 0.00308 -0.11116 -0.07182 72 2PY 0.00762 0.03272 0.05229 -0.05806 -0.06735 73 2PZ 0.00983 0.02384 -0.04996 -0.03641 -0.09252 74 3S 0.11667 0.14672 0.07551 0.08766 1.26299 75 3PX -0.04765 -0.03946 -0.20953 0.15550 -0.32572 76 3PY 0.01569 -0.08072 0.02083 -0.01589 -0.15737 77 3PZ -0.04978 -0.03812 0.01852 -0.01324 0.02245 78 4XX 0.15690 0.05629 0.44536 -0.02705 -0.07831 79 4YY -0.03060 -0.00503 -0.04912 0.04186 -0.07278 80 4ZZ -0.13897 -0.06277 -0.35903 -0.02760 0.06653 81 4XY -0.03105 -0.06632 -0.09944 -0.11095 0.04161 82 4XZ -0.03596 0.02347 -0.13914 -0.11976 -0.32475 83 4YZ -0.01122 0.07511 0.01327 0.13136 -0.08788 84 10 C 1S -0.00969 -0.04500 -0.00304 0.00475 0.00348 85 2S -0.01896 -0.23783 -0.13893 0.32376 0.39231 86 2PX 0.04374 -0.03044 -0.02844 0.03906 0.02843 87 2PY -0.02290 0.00305 0.01228 0.05437 0.02624 88 2PZ -0.01173 -0.12341 0.05926 -0.04355 -0.13836 89 3S 0.11430 2.46295 0.15730 -0.94971 -0.09810 90 3PX -0.01104 -0.42774 0.13334 -0.40156 -0.46686 91 3PY 0.03994 0.59307 -0.02730 -0.00719 -0.10950 92 3PZ -0.14271 -0.41038 -0.04152 0.34827 -0.10822 93 4XX 0.18456 0.12336 -0.03063 -0.22188 -0.14608 94 4YY -0.02327 0.09693 -0.04837 0.13035 0.09452 95 4ZZ -0.18838 -0.22541 0.11132 0.00642 -0.02514 96 4XY -0.12052 0.41919 -0.00456 -0.10475 0.03328 97 4XZ 0.46016 0.17867 -0.21504 -0.02089 0.21664 98 4YZ 0.09952 -0.11382 -0.04559 -0.03173 -0.12526 99 11 C 1S -0.00835 0.04535 -0.00309 -0.00478 -0.00368 100 2S -0.01341 0.23800 -0.13500 -0.32505 -0.38724 101 2PX 0.04438 0.02943 -0.02785 -0.03958 -0.02873 102 2PY 0.02316 0.00185 -0.01321 0.05389 0.02403 103 2PZ -0.00743 0.12445 0.05823 0.04443 0.13802 104 3S 0.04214 -2.46681 0.15119 0.95110 0.09710 105 3PX 0.00480 0.42937 0.12493 0.40446 0.46934 106 3PY -0.02367 0.59309 0.02569 -0.00619 -0.10945 107 3PZ -0.12944 0.41594 -0.03772 -0.34841 0.10631 108 4XX 0.18127 -0.12670 -0.03326 0.22097 0.14680 109 4YY -0.02621 -0.09653 -0.04619 -0.13126 -0.09991 110 4ZZ -0.18164 0.22948 0.11055 -0.00421 0.02830 111 4XY 0.13183 0.41758 0.00510 -0.10443 0.03750 112 4XZ 0.45461 -0.19223 -0.21461 0.01642 -0.21931 113 4YZ -0.10279 -0.11077 0.04507 -0.03097 -0.12290 114 12 C 1S -0.00613 -0.02998 -0.00756 0.00578 -0.01765 115 2S -0.16852 -0.63147 -0.02558 0.15010 -0.20908 116 2PX -0.03054 -0.06820 0.00043 0.06048 -0.14193 117 2PY 0.01616 0.11275 -0.00646 0.00774 -0.01647 118 2PZ -0.04491 -0.04466 -0.00876 0.01438 -0.14918 119 3S 0.48251 2.75040 0.12067 -1.10742 1.60319 120 3PX 0.18437 -0.54157 0.00577 -0.18790 0.05239 121 3PY 0.12575 -1.83248 -0.18279 0.50752 -0.86845 122 3PZ -0.23227 0.43263 -0.01647 0.01518 0.24979 123 4XX -0.18948 0.06483 -0.12367 0.13109 -0.10244 124 4YY 0.33205 -0.21766 -0.07600 -0.03836 0.09346 125 4ZZ -0.11596 0.24877 0.19592 -0.14302 0.09442 126 4XY -0.27133 0.29889 0.03508 0.05716 -0.13876 127 4XZ 0.10433 -0.21010 -0.09796 0.04801 -0.20536 128 4YZ 0.11738 -0.15110 0.08499 -0.22339 -0.11601 129 13 C 1S 0.00569 0.02232 0.00033 -0.01264 0.02749 130 2S 0.30100 0.28418 -0.03720 -0.17138 0.53961 131 2PX 0.06216 -0.02208 -0.01871 0.03294 0.11207 132 2PY -0.06884 0.02521 0.03809 -0.04587 0.05353 133 2PZ 0.07993 0.02713 0.01471 -0.04467 0.11712 134 3S -0.37040 -3.01560 -0.05892 1.29159 -2.44350 135 3PX -0.24687 -0.87597 -0.07786 0.80726 -1.06924 136 3PY 0.05089 1.01060 -0.00703 -0.62520 0.85781 137 3PZ -0.05851 -1.37471 -0.04052 0.43925 -0.91410 138 4XX -0.13786 0.20914 -0.13881 0.32588 -0.16896 139 4YY -0.15732 -0.06368 0.10439 0.06557 0.04088 140 4ZZ 0.28651 -0.20775 0.01316 -0.34012 0.13107 141 4XY -0.02750 0.02016 -0.03052 -0.34261 0.02127 142 4XZ -0.10469 -0.01923 -0.02581 0.00199 -0.17814 143 4YZ 0.07988 -0.06108 0.05511 0.30758 -0.22662 144 14 C 1S 0.00498 -0.02242 0.00020 0.01258 -0.02796 145 2S 0.29123 -0.29428 -0.03901 0.16929 -0.54678 146 2PX 0.06258 0.01982 -0.01851 -0.03355 -0.11340 147 2PY 0.06936 0.02255 -0.03707 -0.04727 0.04899 148 2PZ 0.07897 -0.02958 0.01389 0.04488 -0.11583 149 3S -0.27648 3.02297 -0.04872 -1.29065 2.45778 150 3PX -0.21848 0.88230 -0.06712 -0.80814 1.07317 151 3PY -0.02037 1.01021 0.01320 -0.62313 0.85842 152 3PZ -0.01601 1.37731 -0.03723 -0.44008 0.92257 153 4XX -0.14354 -0.20718 -0.13212 -0.32975 0.15584 154 4YY -0.15569 0.07024 0.10536 -0.06275 -0.03260 155 4ZZ 0.29225 0.19939 0.00595 0.34063 -0.12787 156 4XY 0.02820 0.01951 0.03509 -0.34175 0.02225 157 4XZ -0.10386 0.02093 -0.02607 -0.00248 0.18131 158 4YZ -0.08297 -0.05980 -0.05935 0.30540 -0.23142 159 15 C 1S -0.00508 0.02999 -0.00760 -0.00585 0.01787 160 2S -0.14853 0.63499 -0.02560 -0.14979 0.21183 161 2PX -0.02812 0.06937 0.00117 -0.06008 0.14346 162 2PY -0.01270 0.11335 0.00604 0.00801 -0.01585 163 2PZ -0.04333 0.04633 -0.00813 -0.01427 0.14999 164 3S 0.39384 -2.75832 0.11252 1.10696 -1.61583 165 3PX 0.19977 0.53273 0.00126 0.18829 -0.04980 166 3PY -0.18145 -1.82557 0.18110 0.51050 -0.87559 167 3PZ -0.24654 -0.42867 -0.01392 -0.01430 -0.25204 168 4XX -0.19004 -0.05995 -0.12057 -0.13410 0.09103 169 4YY 0.33707 0.20687 -0.07786 0.03748 -0.09351 170 4ZZ -0.12343 -0.24339 0.19411 0.14684 -0.08332 171 4XY 0.28015 0.28983 -0.03698 0.05661 -0.13930 172 4XZ 0.11041 0.20646 -0.09793 -0.05062 0.19920 173 4YZ -0.12199 -0.14767 -0.08146 -0.22558 -0.12517 174 16 H 1S -0.26194 -0.06400 0.05835 0.20483 0.07031 175 2S 0.12554 0.01619 -0.17195 0.13433 0.21334 176 17 H 1S 0.27075 0.18722 -0.11776 -0.03278 -0.08371 177 2S -0.02565 0.06664 0.08181 0.08624 0.11783 178 18 H 1S -0.24217 0.22072 0.06700 -0.00532 -0.01275 179 2S -0.09388 0.41465 0.06056 -0.08639 0.17937 180 19 H 1S 0.03431 -0.08591 0.01368 0.16576 -0.11651 181 2S -0.06115 -0.44661 -0.03443 0.25757 -0.33452 182 20 H 1S 0.03706 0.08586 0.01667 -0.16527 0.11641 183 2S -0.04761 0.44799 -0.03167 -0.25793 0.33586 184 21 H 1S -0.24731 -0.21268 0.06816 0.00696 0.01403 185 2S -0.10660 -0.41168 0.06038 0.08755 -0.18245 186 22 H 1S -0.26058 0.07019 0.06131 -0.20390 -0.07276 187 2S 0.12397 -0.01970 -0.16932 -0.13699 -0.21238 188 23 H 1S 0.26539 -0.19450 -0.11791 0.03054 0.08295 189 2S -0.02831 -0.06533 0.08369 -0.08448 -0.11493 156 157 158 159 160 V V V V V Eigenvalues -- 2.31854 2.37118 2.40151 2.43437 2.44809 1 1 C 1S -0.00228 0.00003 -0.00003 -0.00006 0.00406 2 2S -0.17401 0.00027 0.00065 0.00207 -0.01204 3 2PX 0.05150 -0.00002 -0.00033 -0.00080 0.03026 4 2PY -0.00004 0.00365 0.01965 -0.01622 -0.00002 5 2PZ 0.02227 0.00014 -0.00015 -0.00056 -0.00128 6 3S 0.19907 -0.00115 0.00010 -0.00079 -0.14594 7 3PX -0.24669 0.00077 0.00069 0.00223 0.04779 8 3PY -0.00004 0.03435 -0.01721 -0.10850 0.00015 9 3PZ 0.02410 -0.00010 -0.00045 0.00041 0.23872 10 4XX 0.14736 0.00034 0.00046 0.00660 0.64468 11 4YY 0.08165 -0.00006 0.00007 0.00004 0.01959 12 4ZZ -0.19870 -0.00032 -0.00074 -0.00725 -0.64575 13 4XY 0.00256 0.06849 0.09070 0.15308 -0.00019 14 4XZ 0.06374 -0.00022 0.00026 -0.00009 -0.10478 15 4YZ -0.00137 -0.12411 -0.08202 -0.03672 0.00049 16 2 C 1S 0.00673 -0.02964 -0.01480 -0.03487 0.00280 17 2S 0.12346 -0.67525 -0.06287 -0.35655 -0.06150 18 2PX 0.00040 -0.02435 0.06266 -0.00390 -0.01796 19 2PY -0.04612 -0.04942 -0.03678 -0.07588 -0.00717 20 2PZ -0.00066 -0.14805 0.03067 -0.01418 -0.01550 21 3S -0.23813 2.73404 0.64523 1.87014 -0.02267 22 3PX -0.09089 0.45810 -0.12482 -0.26899 -0.16339 23 3PY 0.09096 -1.25715 -0.13868 -0.59231 0.04363 24 3PZ -0.17738 1.20089 0.05246 0.40822 0.02954 25 4XX 0.09355 0.22711 0.02351 -0.08891 -0.28022 26 4YY -0.05348 0.02320 0.04572 0.07865 0.03307 27 4ZZ -0.04691 -0.14153 -0.06410 0.03321 0.26970 28 4XY 0.01217 -0.07986 -0.09014 -0.17212 -0.04710 29 4XZ -0.07315 0.02376 -0.06043 -0.10262 0.02021 30 4YZ -0.05658 0.06500 0.06191 0.15466 -0.00593 31 3 C 1S 0.00569 0.02957 0.01470 0.03464 0.00268 32 2S 0.09776 0.67333 0.06298 0.35815 -0.06230 33 2PX -0.00342 0.02410 -0.06264 0.00274 -0.01800 34 2PY 0.04786 -0.04987 -0.03666 -0.07561 0.00728 35 2PZ -0.00786 0.14783 -0.03047 0.01464 -0.01503 36 3S -0.13475 -2.73122 -0.64355 -1.86842 -0.01898 37 3PX -0.06077 -0.45903 0.12485 0.26725 -0.16764 38 3PY -0.04091 -1.25488 -0.13896 -0.59240 -0.04481 39 3PZ -0.12029 -1.20207 -0.05261 -0.40897 0.02788 40 4XX 0.09896 -0.22698 -0.02302 0.08581 -0.28052 41 4YY -0.05312 -0.02304 -0.04633 -0.07996 0.03302 42 4ZZ -0.04938 0.14142 0.06390 -0.03020 0.27000 43 4XY -0.01189 -0.07925 -0.09012 -0.17152 0.04697 44 4XZ -0.06707 -0.02459 0.06030 0.10259 0.01919 45 4YZ 0.05471 0.06398 0.06168 0.15503 0.00536 46 4 H 1S -0.02670 -0.00025 -0.00035 -0.00384 -0.34727 47 2S 0.11117 -0.00015 -0.00031 0.00056 0.17202 48 5 H 1S 0.07223 0.00014 0.00045 0.00399 0.33263 49 2S -0.08977 0.00038 0.00006 -0.00194 -0.28882 50 6 H 1S -0.01545 0.15706 -0.01273 -0.00752 -0.11045 51 2S -0.04563 0.40316 -0.02585 0.00592 0.03543 52 7 H 1S -0.00790 -0.15633 0.01288 0.00646 -0.11105 53 2S -0.02629 -0.40393 0.02544 -0.00632 0.03340 54 8 O 1S -0.00030 -0.01633 -0.00066 0.01010 -0.01361 55 2S -0.08926 -0.07081 -0.09514 -0.11002 -0.05364 56 2PX -0.00491 -0.05288 0.02078 0.05417 -0.04974 57 2PY -0.02324 0.02587 -0.02709 -0.03258 -0.00408 58 2PZ -0.01092 -0.02560 0.02204 -0.01952 0.03766 59 3S 0.15990 0.84553 0.19538 0.22208 0.34025 60 3PX -0.06105 -0.13176 -0.06453 -0.21176 0.13826 61 3PY 0.04309 0.16239 0.07914 0.05660 0.15585 62 3PZ -0.04406 -0.05425 -0.06377 0.05395 -0.23230 63 4XX 0.15132 -0.03349 0.03761 0.21961 -0.18520 64 4YY 0.01214 -0.01440 0.00462 -0.03546 0.04327 65 4ZZ -0.17962 -0.02760 -0.06717 -0.15219 0.07263 66 4XY 0.08773 0.09251 0.03309 0.02897 0.24400 67 4XZ -0.02008 -0.17178 0.04454 -0.16016 0.10072 68 4YZ -0.04870 -0.10981 -0.07858 -0.03592 -0.35420 69 9 O 1S -0.00103 0.01625 0.00069 -0.01024 -0.01350 70 2S -0.09166 0.07074 0.09570 0.11070 -0.05409 71 2PX -0.00720 0.05271 -0.02075 -0.05478 -0.04928 72 2PY 0.02130 0.02574 -0.02714 -0.03296 0.00419 73 2PZ -0.01388 0.02577 -0.02203 0.02030 0.03759 74 3S 0.19814 -0.84431 -0.19683 -0.22026 0.33892 75 3PX -0.07052 0.13250 0.06455 0.21319 0.13726 76 3PY -0.04819 0.16154 0.07963 0.05638 -0.15505 77 3PZ -0.04298 0.05419 0.06407 -0.05744 -0.23206 78 4XX 0.14863 0.03284 -0.03722 -0.22067 -0.18439 79 4YY 0.01015 0.01479 -0.00470 0.03508 0.04198 80 4ZZ -0.17741 0.02753 0.06701 0.15290 0.07359 81 4XY -0.08668 0.09207 0.03302 0.02449 -0.24419 82 4XZ -0.03088 0.17254 -0.04483 0.16112 0.10031 83 4YZ 0.04690 -0.10938 -0.07836 -0.02928 0.35385 84 10 C 1S 0.00896 -0.03640 -0.01027 0.08700 0.01602 85 2S -0.13723 -0.30700 -0.04585 0.54089 0.09046 86 2PX 0.00486 -0.07048 0.01115 -0.00324 0.01847 87 2PY -0.05519 0.08793 0.06833 -0.06235 0.01360 88 2PZ 0.02025 0.08764 0.01360 0.13681 0.05323 89 3S -0.07786 0.74806 0.00555 -4.00573 -0.48889 90 3PX -0.07651 0.12513 -0.19930 0.77283 0.05763 91 3PY 0.01964 0.46723 -0.08512 -0.99847 0.08010 92 3PZ 0.12931 -0.51335 -0.12226 1.12821 0.18282 93 4XX -0.00150 -0.41729 -0.31123 0.37155 0.08882 94 4YY 0.18604 0.17467 0.11972 -0.21887 0.05293 95 4ZZ -0.13477 0.23414 0.15974 -0.14639 -0.13793 96 4XY 0.14105 0.32226 0.10998 0.11646 -0.03314 97 4XZ 0.03256 -0.05702 0.08525 0.01984 -0.14673 98 4YZ 0.06062 -0.28823 0.41427 0.15021 -0.03432 99 11 C 1S 0.00921 0.03628 0.01014 -0.08752 0.01662 100 2S -0.14759 0.30678 0.04516 -0.54445 0.09518 101 2PX 0.00401 0.07035 -0.01130 0.00212 0.01846 102 2PY 0.05666 0.08816 0.06826 -0.06113 -0.01340 103 2PZ 0.02498 -0.08797 -0.01364 -0.13818 0.05394 104 3S -0.08769 -0.74378 -0.00178 4.02101 -0.51786 105 3PX -0.05874 -0.12586 0.19986 -0.77256 0.06152 106 3PY -0.01914 0.46687 -0.08490 -0.99519 -0.07337 107 3PZ 0.13614 0.51168 0.11928 -1.14185 0.19133 108 4XX 0.00549 0.41658 0.31040 -0.37485 0.09123 109 4YY 0.18148 -0.17461 -0.12201 0.21675 0.05172 110 4ZZ -0.13444 -0.23369 -0.15664 0.15187 -0.13936 111 4XY -0.13842 0.32169 0.11071 0.11755 0.03240 112 4XZ 0.02450 0.05904 -0.08374 -0.01311 -0.14630 113 4YZ -0.06324 -0.28814 0.41437 0.14777 0.03396 114 12 C 1S -0.01319 0.00993 -0.01334 0.06027 -0.02242 115 2S -0.12088 0.49910 0.39409 1.20551 -0.07544 116 2PX -0.04539 0.06004 0.08581 -0.02548 0.00559 117 2PY 0.03133 -0.14163 -0.11445 -0.20134 -0.02958 118 2PZ -0.01971 0.05708 0.20330 -0.13448 0.04936 119 3S 0.59748 -0.60088 -0.55539 -3.66397 0.76596 120 3PX -0.12512 -0.09659 -0.11142 -0.00805 -0.11056 121 3PY -0.34840 0.77133 0.42899 1.91778 -0.20100 122 3PZ 0.11077 0.00656 0.15108 -0.47521 0.09307 123 4XX 0.39009 -0.17605 0.12057 -0.04778 -0.25132 124 4YY 0.00025 0.20312 -0.14102 -0.06072 0.21221 125 4ZZ -0.38109 -0.08544 -0.12758 -0.08221 0.04071 126 4XY 0.03201 -0.06832 0.11079 0.02196 0.08634 127 4XZ 0.18831 0.00690 0.08865 -0.24054 0.05839 128 4YZ -0.32147 -0.21452 -0.07559 0.14264 -0.09973 129 13 C 1S 0.01693 -0.00565 -0.00284 0.03260 0.01152 130 2S 0.21128 -0.04849 -0.02251 0.20587 0.07308 131 2PX 0.04405 0.07427 -0.03324 0.12637 0.00348 132 2PY -0.14693 0.04606 -0.07459 0.16043 0.02545 133 2PZ -0.05142 0.04212 -0.00976 0.08350 0.00852 134 3S -0.52288 1.15513 0.53494 0.61379 -0.43654 135 3PX -0.12365 0.29355 0.32187 0.39946 -0.15730 136 3PY 0.09906 -0.70969 -0.17012 0.16746 -0.10269 137 3PZ -0.25849 0.28109 0.36062 0.42691 -0.11117 138 4XX 0.43863 0.02141 0.22312 0.14535 -0.08023 139 4YY -0.22028 0.03252 0.03922 -0.25509 0.08872 140 4ZZ -0.16253 0.02013 -0.27699 0.13233 -0.01236 141 4XY 0.06953 -0.17712 0.44740 -0.15934 0.02647 142 4XZ -0.12544 -0.08271 -0.11224 -0.28897 -0.14842 143 4YZ -0.15693 -0.04252 -0.19915 0.12857 0.06995 144 14 C 1S 0.01621 0.00551 0.00273 -0.03308 0.01167 145 2S 0.19608 0.04828 0.02149 -0.20658 0.07512 146 2PX 0.04134 -0.07411 0.03256 -0.12559 0.00462 147 2PY 0.14766 0.04622 -0.07472 0.16127 -0.02639 148 2PZ -0.05420 -0.04203 0.00964 -0.08291 0.00924 149 3S -0.45061 -1.15126 -0.53167 -0.59767 -0.43186 150 3PX -0.09472 -0.29234 -0.32134 -0.39321 -0.15493 151 3PY -0.07359 -0.70915 -0.16976 0.16406 0.10197 152 3PZ -0.23191 -0.28052 -0.36008 -0.42244 -0.10865 153 4XX 0.44091 -0.02155 -0.22427 -0.14343 -0.07975 154 4YY -0.22221 -0.03295 -0.03908 0.25168 0.08768 155 4ZZ -0.16274 -0.01986 0.27758 -0.13106 -0.01184 156 4XY -0.06849 -0.17689 0.44869 -0.15881 -0.02461 157 4XZ -0.12023 0.08384 0.11384 0.29589 -0.15007 158 4YZ 0.15019 -0.04222 -0.19958 0.13072 -0.07062 159 15 C 1S -0.01245 -0.00967 0.01359 -0.05899 -0.02198 160 2S -0.11299 -0.49711 -0.39253 -1.20200 -0.06751 161 2PX -0.04190 -0.06023 -0.08607 0.02540 0.00560 162 2PY -0.03145 -0.14156 -0.11404 -0.20342 0.03081 163 2PZ -0.01668 -0.05738 -0.20415 0.13278 0.04830 164 3S 0.54362 0.59106 0.54711 3.62765 0.74112 165 3PX -0.12437 0.09684 0.11125 0.01178 -0.10998 166 3PY 0.31781 0.76686 0.42779 1.90872 0.18802 167 3PZ 0.10019 -0.00656 -0.15158 0.47521 0.09034 168 4XX 0.39159 0.17619 -0.12093 0.05580 -0.25192 169 4YY -0.00186 -0.20271 0.13860 0.05313 0.21180 170 4ZZ -0.38272 0.08472 0.13040 0.08260 0.04062 171 4XY -0.03559 -0.06824 0.11135 0.02595 -0.08555 172 4XZ 0.19408 -0.00725 -0.08997 0.23754 0.05638 173 4YZ 0.31633 -0.21561 -0.07818 0.13826 0.09926 174 16 H 1S 0.09974 0.23942 0.21502 0.05818 -0.02880 175 2S -0.03805 -0.08093 -0.02155 -0.20838 0.13128 176 17 H 1S -0.00961 0.12730 -0.10380 -0.23022 -0.01559 177 2S -0.08453 -0.28069 0.06036 -0.08744 0.02007 178 18 H 1S -0.02956 -0.21453 0.02873 -0.01366 -0.15598 179 2S 0.11826 -0.17157 -0.11891 -0.37043 0.05579 180 19 H 1S 0.02239 0.00462 0.18260 0.13358 0.11034 181 2S -0.05370 0.19366 0.09167 0.02105 -0.03308 182 20 H 1S 0.02481 -0.00549 -0.18380 -0.13781 0.11090 183 2S -0.04439 -0.19294 -0.09152 -0.01966 -0.03307 184 21 H 1S -0.03026 0.21479 -0.02649 0.02036 -0.15607 185 2S 0.11202 0.17070 0.11850 0.36843 0.05321 186 22 H 1S 0.09642 -0.23934 -0.21566 -0.06003 -0.02794 187 2S -0.04507 0.08103 0.02159 0.21014 0.13011 188 23 H 1S -0.00714 -0.12716 0.10429 0.23349 -0.01705 189 2S -0.08845 0.28070 -0.05959 0.08897 0.01975 161 162 163 164 165 V V V V V Eigenvalues -- 2.45144 2.48407 2.52229 2.54539 2.59890 1 1 C 1S 0.01004 -0.00005 -0.00004 -0.00006 0.07429 2 2S -0.17423 0.00002 -0.00043 0.00053 -0.43906 3 2PX 0.08380 -0.00013 -0.00003 -0.00037 0.37912 4 2PY -0.00029 -0.08055 0.00672 0.02813 -0.00018 5 2PZ 0.05886 -0.00022 -0.00004 -0.00034 0.41704 6 3S -0.06284 0.00100 0.00175 0.00172 -2.14709 7 3PX -0.11021 -0.00050 -0.00085 -0.00025 0.79031 8 3PY -0.00144 -0.05020 0.12114 0.02716 -0.00013 9 3PZ 0.03609 -0.00035 -0.00052 -0.00038 0.57008 10 4XX -0.36911 0.00013 -0.00072 -0.00028 0.10332 11 4YY 0.01287 -0.00012 0.00068 0.00045 0.02707 12 4ZZ 0.41653 -0.00011 0.00014 -0.00040 0.04195 13 4XY 0.00223 0.03663 0.16071 0.09190 0.00026 14 4XZ -0.04216 0.00036 0.00045 0.00039 -0.56712 15 4YZ -0.00109 0.00428 -0.31417 -0.17781 -0.00041 16 2 C 1S 0.00793 0.01124 -0.00396 0.01695 0.03382 17 2S -0.13113 -0.50968 -0.11147 0.54549 0.01724 18 2PX 0.03155 -0.09554 -0.00966 0.06959 -0.22958 19 2PY 0.02311 0.16247 -0.01927 -0.01105 -0.15470 20 2PZ -0.03435 -0.09447 -0.07579 0.10302 -0.09638 21 3S -0.02157 0.01878 0.83715 -1.62089 -0.72778 22 3PX 0.02001 -0.66348 0.75496 0.05628 -0.40355 23 3PY -0.08840 0.40233 -0.74095 0.67699 0.21534 24 3PZ 0.01956 0.27191 0.74640 -0.52493 -0.53967 25 4XX 0.10179 -0.29388 -0.01447 -0.30023 -0.09036 26 4YY 0.04614 -0.23435 0.00332 0.03033 0.08958 27 4ZZ -0.07544 0.62806 0.04081 0.17425 0.03643 28 4XY 0.02884 0.29770 -0.31632 -0.32448 0.04200 29 4XZ -0.03800 0.02333 0.13578 0.14584 -0.39512 30 4YZ 0.02925 -0.11647 0.23709 0.26335 -0.00527 31 3 C 1S 0.00888 -0.01127 0.00398 -0.01699 0.03367 32 2S -0.11957 0.51096 0.11202 -0.54537 0.01500 33 2PX 0.03135 0.09595 0.00987 -0.06903 -0.22957 34 2PY -0.02505 0.16262 -0.01948 -0.01119 0.15578 35 2PZ -0.03356 0.09496 0.07581 -0.10282 -0.09661 36 3S -0.07634 -0.01796 -0.83798 1.62187 -0.71790 37 3PX 0.02744 0.66281 -0.75465 -0.05492 -0.40306 38 3PY 0.07075 0.40150 -0.73968 0.67605 -0.20882 39 3PZ 0.00631 -0.27161 -0.74808 0.52691 -0.53710 40 4XX 0.10367 0.29357 0.01538 0.30068 -0.09023 41 4YY 0.04417 0.23431 -0.00421 -0.03135 0.09099 42 4ZZ -0.07638 -0.62793 -0.04112 -0.17373 0.03568 43 4XY -0.03330 0.29746 -0.31594 -0.32447 -0.04098 44 4XZ -0.03512 -0.02269 -0.13636 -0.14554 -0.39517 45 4YZ -0.02458 -0.11386 0.23688 0.26352 0.00679 46 4 H 1S 0.21977 -0.00005 0.00042 0.00005 -0.01730 47 2S -0.01295 0.00005 -0.00011 -0.00023 0.04494 48 5 H 1S -0.23301 0.00000 -0.00050 -0.00003 0.09796 49 2S 0.09435 -0.00005 0.00031 -0.00014 0.06389 50 6 H 1S 0.05357 -0.23495 0.20508 -0.01218 0.01946 51 2S 0.02956 -0.00310 0.36665 -0.13923 -0.19997 52 7 H 1S 0.05354 0.23365 -0.20438 0.01241 0.01939 53 2S 0.02864 0.00331 -0.36723 0.13934 -0.19862 54 8 O 1S 0.00151 0.00301 -0.02140 0.00525 -0.06146 55 2S -0.08252 0.21735 -0.01852 -0.11365 -0.92393 56 2PX 0.02126 0.00664 -0.06432 0.05071 -0.01502 57 2PY -0.01452 0.08682 0.00859 -0.02701 -0.08646 58 2PZ -0.02237 -0.05666 0.02609 0.01071 -0.02248 59 3S 0.11907 -0.43994 0.63041 -0.06818 3.05712 60 3PX -0.05408 -0.10932 0.04493 -0.01796 -0.25844 61 3PY 0.05214 -0.32777 0.19711 0.05628 1.28060 62 3PZ 0.09598 0.24632 -0.10311 0.03751 -0.01199 63 4XX 0.02772 0.38488 0.11916 0.26137 -0.22166 64 4YY 0.04268 -0.12871 0.07781 0.08041 0.37408 65 4ZZ -0.06194 -0.21881 -0.31358 -0.30779 -0.42542 66 4XY -0.11083 0.02728 0.05734 -0.04571 -0.09077 67 4XZ -0.00993 -0.23582 -0.06042 0.03207 0.31755 68 4YZ 0.20483 0.24659 -0.15960 -0.04121 0.09864 69 9 O 1S 0.00126 -0.00299 0.02147 -0.00513 -0.06143 70 2S -0.07953 -0.21649 0.01903 0.11528 -0.92395 71 2PX 0.01985 -0.00679 0.06432 -0.05061 -0.01489 72 2PY 0.01381 0.08664 0.00871 -0.02710 0.08670 73 2PZ -0.02178 0.05663 -0.02610 -0.01072 -0.02224 74 3S 0.11197 0.43802 -0.63273 0.06264 3.05760 75 3PX -0.04799 0.10942 -0.04519 0.01810 -0.25943 76 3PY -0.05078 -0.32678 0.19770 0.05849 -1.28076 77 3PZ 0.09441 -0.24656 0.10341 -0.03703 -0.01433 78 4XX 0.02162 -0.38452 -0.11862 -0.26086 -0.22186 79 4YY 0.04438 0.12780 -0.07730 -0.08052 0.37430 80 4ZZ -0.05836 0.21956 0.31287 0.30791 -0.42555 81 4XY 0.11192 0.02699 0.05776 -0.04543 0.09090 82 4XZ -0.00528 0.23564 0.06016 -0.03291 0.31695 83 4YZ -0.20564 0.24648 -0.16083 -0.04198 -0.09685 84 10 C 1S 0.02743 -0.01997 -0.05254 0.00474 0.00356 85 2S 0.17324 -0.23762 -0.42393 0.09477 -0.24022 86 2PX 0.05129 -0.01964 -0.03153 0.04948 -0.03286 87 2PY 0.04492 0.03119 0.05664 -0.04502 -0.03168 88 2PZ 0.07176 0.02887 0.01284 -0.09553 0.10845 89 3S -0.83352 0.74634 2.12604 0.32686 0.06723 90 3PX 0.03752 0.09996 0.48419 -0.90786 0.19511 91 3PY 0.05760 0.27876 0.64391 0.11185 0.08526 92 3PZ 0.55770 -0.24589 -0.90291 0.32775 -0.21637 93 4XX 0.16527 -0.09294 -0.01351 -0.04893 0.08416 94 4YY 0.08754 0.09062 0.18779 -0.10941 0.01280 95 4ZZ -0.25653 0.03812 -0.15232 0.14412 -0.00215 96 4XY 0.03861 0.02014 -0.32931 0.16392 -0.06097 97 4XZ -0.31718 0.09045 0.41000 -0.42574 0.02360 98 4YZ -0.10624 -0.03773 -0.06717 -0.10387 -0.03714 99 11 C 1S 0.02541 0.01994 0.05255 -0.00481 0.00353 100 2S 0.16141 0.23759 0.42387 -0.09478 -0.24108 101 2PX 0.05143 0.01958 0.03166 -0.04953 -0.03319 102 2PY -0.04640 0.03113 0.05662 -0.04511 0.03151 103 2PZ 0.06822 -0.02881 -0.01284 0.09512 0.10868 104 3S -0.73897 -0.74588 -2.12528 -0.32506 0.06898 105 3PX 0.01891 -0.09960 -0.48506 0.90760 0.19787 106 3PY -0.08236 0.27864 0.64282 0.11247 -0.08503 107 3PZ 0.53148 0.24586 0.90374 -0.32778 -0.21746 108 4XX 0.15878 0.09307 0.01391 0.04806 0.08436 109 4YY 0.09254 -0.09087 -0.18735 0.10929 0.01249 110 4ZZ -0.25528 -0.03804 0.15149 -0.14323 -0.00189 111 4XY -0.03444 0.02030 -0.32894 0.16350 0.06071 112 4XZ -0.31599 -0.09006 -0.41072 0.42672 0.02411 113 4YZ 0.11133 -0.03785 -0.06772 -0.10368 0.03737 114 12 C 1S -0.05607 0.01412 -0.02275 -0.01260 -0.00746 115 2S -0.13619 0.27722 -0.29537 -0.67661 -0.02045 116 2PX -0.01089 0.03293 0.00392 0.00836 -0.03706 117 2PY -0.08227 -0.03925 0.06395 0.15940 -0.00559 118 2PZ 0.07080 0.04788 0.08637 -0.03358 -0.02222 119 3S 1.64127 -0.52038 0.92378 1.33134 0.15402 120 3PX -0.09899 -0.08510 0.32191 -0.36681 -0.06619 121 3PY -0.40372 0.12752 -0.48661 -0.98448 -0.15578 122 3PZ 0.16347 0.24167 0.24917 -0.14971 -0.07535 123 4XX -0.37595 -0.05347 -0.01673 0.11770 0.03235 124 4YY 0.36551 0.02818 0.03806 -0.00400 -0.18701 125 4ZZ -0.02482 -0.01877 -0.00723 0.07035 0.15755 126 4XY 0.17836 -0.01736 0.06967 -0.04219 -0.02910 127 4XZ 0.17303 0.02665 0.10159 0.03896 0.09847 128 4YZ -0.21160 -0.08737 -0.12833 0.10919 0.05405 129 13 C 1S 0.02309 -0.00316 -0.00734 -0.00399 0.00808 130 2S 0.09849 0.06937 -0.30713 -0.10954 0.07302 131 2PX -0.01219 0.02441 -0.06982 -0.07505 -0.03979 132 2PY 0.01137 0.00225 -0.00270 -0.03036 -0.07377 133 2PZ -0.00495 0.00902 -0.05333 -0.03746 -0.03018 134 3S -0.79275 0.16783 0.41421 -0.71717 -0.26387 135 3PX -0.29173 0.11875 0.28612 -0.31696 -0.12815 136 3PY -0.16454 0.05114 -0.02292 -0.10316 0.01810 137 3PZ -0.25324 0.17674 0.13718 -0.37514 -0.06634 138 4XX -0.06426 -0.00726 0.09880 -0.04633 -0.02841 139 4YY 0.12269 0.01324 -0.00128 0.04092 -0.06504 140 4ZZ -0.05472 -0.02211 -0.01853 0.00892 0.08393 141 4XY 0.02764 0.08735 -0.08460 0.05397 -0.08161 142 4XZ -0.32408 0.02690 0.11478 0.08609 -0.00662 143 4YZ 0.08063 -0.10157 0.01058 0.01095 -0.03924 144 14 C 1S 0.02218 0.00316 0.00731 0.00397 0.00833 145 2S 0.09382 -0.06943 0.30666 0.10865 0.07367 146 2PX -0.01470 -0.02459 0.06980 0.07488 -0.03990 147 2PY -0.00753 0.00233 -0.00305 -0.03055 0.07342 148 2PZ -0.00663 -0.00913 0.05354 0.03726 -0.03024 149 3S -0.80658 -0.16826 -0.41278 0.71865 -0.27130 150 3PX -0.30168 -0.11902 -0.28551 0.31718 -0.12995 151 3PY 0.16800 0.05160 -0.02251 -0.10410 -0.01972 152 3PZ -0.26477 -0.17672 -0.13660 0.37582 -0.06813 153 4XX -0.06841 0.00673 -0.09914 0.04648 -0.02755 154 4YY 0.12949 -0.01297 0.00141 -0.04097 -0.06632 155 4ZZ -0.05795 0.02220 0.01891 -0.00878 0.08445 156 4XY -0.02872 0.08768 -0.08449 0.05400 0.08132 157 4XZ -0.31569 -0.02686 -0.11456 -0.08570 -0.00825 158 4YZ -0.07751 -0.10161 0.01038 0.01113 0.03879 159 15 C 1S -0.05737 -0.01407 0.02279 0.01264 -0.00754 160 2S -0.16740 -0.27748 0.29505 0.67700 -0.01952 161 2PX -0.01038 -0.03332 -0.00366 -0.00803 -0.03751 162 2PY 0.07658 -0.03916 0.06399 0.15924 0.00623 163 2PZ 0.07339 -0.04812 -0.08604 0.03356 -0.02239 164 3S 1.72967 0.51981 -0.92465 -1.33396 0.15699 165 3PX -0.09603 0.08481 -0.32168 0.36600 -0.06663 166 3PY 0.45160 0.12819 -0.48680 -0.98533 0.15553 167 3PZ 0.17534 -0.24164 -0.25016 0.14721 -0.07586 168 4XX -0.37471 0.05319 0.01635 -0.11672 0.03186 169 4YY 0.36644 -0.02814 -0.03776 0.00299 -0.18630 170 4ZZ -0.02123 0.01915 0.00752 -0.07050 0.15685 171 4XY -0.17642 -0.01723 0.07000 -0.04195 0.02793 172 4XZ 0.17692 -0.02674 -0.10197 -0.03933 0.09908 173 4YZ 0.21535 -0.08835 -0.12828 0.10882 -0.05489 174 16 H 1S 0.08081 -0.01590 -0.46457 0.31631 -0.11676 175 2S -0.05750 -0.09456 0.07178 0.10235 0.06722 176 17 H 1S -0.13563 -0.02075 -0.28888 0.42916 0.03855 177 2S -0.06152 -0.07872 -0.13437 0.20587 0.15214 178 18 H 1S -0.32080 0.03219 -0.05169 0.09887 0.11085 179 2S 0.11829 -0.03081 0.11446 0.25485 0.02805 180 19 H 1S 0.19267 -0.00539 -0.05261 -0.03171 -0.03749 181 2S -0.08661 0.06930 0.08908 -0.07027 -0.00604 182 20 H 1S 0.18806 0.00528 0.05256 0.03149 -0.03666 183 2S -0.08762 -0.06932 -0.08889 0.07046 -0.00680 184 21 H 1S -0.31997 -0.03177 0.05164 -0.09826 0.11009 185 2S 0.12776 0.03059 -0.11460 -0.25500 0.02772 186 22 H 1S 0.07775 0.01576 0.46474 -0.31643 -0.11731 187 2S -0.05155 0.09429 -0.07201 -0.10225 0.06608 188 23 H 1S -0.13079 0.02086 0.28874 -0.42904 0.03825 189 2S -0.05902 0.07893 0.13404 -0.20604 0.15132 166 167 168 169 170 V V V V V Eigenvalues -- 2.62740 2.64517 2.67570 2.69296 2.69442 1 1 C 1S -0.01676 0.00007 -0.00006 -0.00037 -0.01205 2 2S 0.00899 -0.00008 0.00026 -0.00123 -0.01421 3 2PX -0.06133 0.00030 -0.00026 -0.00091 -0.03737 4 2PY 0.00006 0.25162 0.17477 -0.26564 0.00881 5 2PZ -0.08964 0.00058 -0.00022 -0.00207 -0.06557 6 3S 0.59907 -0.00263 0.00183 0.01301 0.41473 7 3PX -0.27668 0.00094 -0.00106 -0.00757 -0.24177 8 3PY -0.00006 0.35155 0.23154 -0.32574 0.01078 9 3PZ -0.12382 0.00082 -0.00025 -0.00137 -0.04750 10 4XX 0.00342 0.00040 0.00012 -0.00109 -0.02287 11 4YY -0.01666 0.00008 -0.00008 0.00077 0.00870 12 4ZZ 0.00405 -0.00041 -0.00009 0.00140 0.03932 13 4XY -0.00005 -0.26259 -0.17516 0.26196 -0.00875 14 4XZ 0.14421 -0.00067 0.00047 0.00271 0.09199 15 4YZ 0.00010 -0.26594 -0.18244 0.26966 -0.00893 16 2 C 1S -0.00073 0.03922 0.02972 -0.03016 0.00288 17 2S -0.05892 0.17764 0.08284 -0.10841 0.00659 18 2PX 0.10535 0.08443 0.01843 -0.00651 -0.00608 19 2PY 0.02286 0.24084 0.18953 -0.23512 0.00824 20 2PZ 0.02044 0.06675 0.03244 -0.03830 -0.02108 21 3S 0.22913 -1.67175 -1.23594 1.21192 -0.12016 22 3PX 0.08665 -0.03302 -0.12140 -0.01730 -0.00571 23 3PY 0.03852 0.89212 0.76119 -0.74960 -0.02643 24 3PZ 0.09888 -0.46047 -0.27435 0.09438 0.01561 25 4XX 0.01246 0.21761 0.22591 -0.23871 -0.00259 26 4YY -0.00121 -0.43736 -0.37452 0.48193 -0.00919 27 4ZZ 0.05089 0.17954 0.11307 -0.16668 -0.00339 28 4XY -0.01049 0.10093 0.03274 0.01973 -0.03080 29 4XZ 0.14165 0.13097 -0.01414 0.02460 0.00730 30 4YZ -0.00232 0.05018 0.13286 -0.15474 -0.02162 31 3 C 1S -0.00053 -0.03920 -0.02974 0.03031 0.00082 32 2S -0.05768 -0.17704 -0.08315 0.11004 -0.00132 33 2PX 0.10468 -0.08532 -0.01825 0.00618 -0.00639 34 2PY -0.02377 0.24173 0.18959 -0.23506 0.00734 35 2PZ 0.02045 -0.06653 -0.03208 0.03661 -0.02363 36 3S 0.21958 1.67026 1.23724 -1.21893 -0.03522 37 3PX 0.08539 0.03194 0.12154 0.01669 -0.00551 38 3PY -0.04303 0.88999 0.76045 -0.74669 0.07836 39 3PZ 0.09696 0.46060 0.27641 -0.09614 0.02396 40 4XX 0.01310 -0.21812 -0.22582 0.23789 -0.01801 41 4YY -0.00284 0.43693 0.37394 -0.48096 0.02260 42 4ZZ 0.05155 -0.17921 -0.11246 0.16524 -0.01452 43 4XY 0.01035 0.10117 0.03291 0.02139 0.02929 44 4XZ 0.14094 -0.13182 0.01490 -0.02458 0.00921 45 4YZ 0.00100 0.05197 0.13441 -0.15479 0.03181 46 4 H 1S -0.00072 -0.00016 0.00000 0.00090 0.02309 47 2S 0.02557 0.00013 0.00021 0.00128 0.04217 48 5 H 1S -0.03127 0.00019 -0.00019 -0.00178 -0.05769 49 2S -0.06389 0.00017 -0.00009 -0.00134 -0.03426 50 6 H 1S -0.05775 -0.00451 0.07087 -0.11224 -0.00580 51 2S 0.02662 -0.19631 -0.19738 0.15641 0.06148 52 7 H 1S -0.05702 0.00408 -0.07149 0.11199 -0.01300 53 2S 0.02561 0.19571 0.19788 -0.15272 0.07258 54 8 O 1S 0.01851 -0.02786 -0.01414 0.01328 0.00057 55 2S 0.21304 -0.11837 -0.06461 0.19364 0.09438 56 2PX 0.00917 -0.04502 -0.02455 0.00767 -0.01159 57 2PY 0.01342 0.02120 0.01446 -0.01863 0.00660 58 2PZ -0.00160 -0.01142 -0.01158 0.01819 0.00367 59 3S -0.78359 0.40173 0.19124 -0.51809 -0.25962 60 3PX 0.09370 0.18549 0.13909 -0.10627 -0.02080 61 3PY -0.29128 0.22193 0.11257 -0.22221 -0.14330 62 3PZ 0.03248 0.07116 0.08070 -0.13865 -0.08013 63 4XX 0.04059 -0.11752 -0.07643 0.06080 0.04640 64 4YY -0.06713 0.13533 0.09155 -0.16305 -0.09402 65 4ZZ 0.11376 -0.10262 -0.04258 0.08634 0.04026 66 4XY 0.05732 0.05724 0.08118 -0.10608 -0.03079 67 4XZ -0.08936 0.21127 0.10425 -0.09101 0.02337 68 4YZ -0.01707 0.08593 0.06949 -0.10155 -0.03678 69 9 O 1S 0.01855 0.02768 0.01421 -0.01324 0.00137 70 2S 0.21374 0.11664 0.06611 -0.18834 0.10693 71 2PX 0.00908 0.04485 0.02453 -0.00845 -0.01126 72 2PY -0.01358 0.02124 0.01424 -0.01860 -0.00530 73 2PZ -0.00180 0.01130 0.01155 -0.01796 0.00486 74 3S -0.78625 -0.39507 -0.19599 0.50373 -0.29160 75 3PX 0.09479 -0.18597 -0.13866 0.10407 -0.02784 76 3PY 0.29203 0.21937 0.11491 -0.21481 0.15725 77 3PZ 0.03387 -0.07080 -0.08047 0.13260 -0.08924 78 4XX 0.04063 0.11725 0.07717 -0.05840 0.05007 79 4YY -0.06704 -0.13544 -0.09304 0.15862 -0.10490 80 4ZZ 0.11398 0.10226 0.04362 -0.08492 0.04597 81 4XY -0.05769 0.05778 0.08105 -0.10338 0.03779 82 4XZ -0.08976 -0.21001 -0.10417 0.09154 0.01764 83 4YZ 0.01651 0.08551 0.06938 -0.09841 0.04324 84 10 C 1S 0.02330 -0.02598 0.04816 0.00034 0.04176 85 2S 0.03934 0.03567 0.01566 -0.29156 -0.03167 86 2PX 0.04950 -0.01458 0.02179 -0.00697 0.06596 87 2PY 0.11888 0.01533 -0.20909 0.02192 0.08219 88 2PZ 0.11419 -0.11252 -0.02022 0.07562 0.18163 89 3S -0.48386 1.44764 -0.83213 0.86593 -0.83607 90 3PX -0.03027 -0.28938 -0.31646 0.25958 0.06205 91 3PY -0.03916 0.42430 -0.69410 0.43928 0.18513 92 3PZ 0.33064 -0.32439 -0.11424 -0.20227 0.46906 93 4XX 0.20322 -0.12055 0.36989 0.13438 0.22149 94 4YY -0.04341 0.07538 -0.65205 0.02750 0.13107 95 4ZZ -0.11341 -0.03870 0.40655 -0.04380 -0.29205 96 4XY 0.00258 -0.01517 -0.08567 -0.16373 -0.07141 97 4XZ -0.00024 -0.04207 0.02714 -0.14099 -0.15848 98 4YZ -0.20639 -0.04357 -0.12020 -0.33909 -0.24170 99 11 C 1S 0.02360 0.02583 -0.04794 0.00246 0.04185 100 2S 0.04031 -0.03677 -0.01579 0.28798 -0.05168 101 2PX 0.04965 0.01431 -0.02146 0.01138 0.06508 102 2PY -0.11819 0.01584 -0.20981 0.01677 -0.08334 103 2PZ 0.11413 0.11222 0.02085 -0.06305 0.18652 104 3S -0.49526 -1.44378 0.82801 -0.91947 -0.77777 105 3PX -0.03280 0.28905 0.31638 -0.25438 0.07962 106 3PY 0.04410 0.42313 -0.69472 0.42489 -0.21429 107 3PZ 0.33267 0.32248 0.11593 0.23275 0.45340 108 4XX 0.20478 0.11978 -0.36862 -0.11945 0.23202 109 4YY -0.04665 -0.07518 0.65268 -0.01741 0.13040 110 4ZZ -0.11130 0.03925 -0.40798 0.02331 -0.29338 111 4XY -0.00363 -0.01510 -0.08482 -0.15819 0.08293 112 4XZ 0.00094 0.04258 -0.02785 0.12953 -0.16660 113 4YZ 0.20584 -0.04454 -0.11690 -0.32240 0.26614 114 12 C 1S -0.05668 -0.05167 -0.01619 0.00460 -0.00431 115 2S 0.00636 -0.62600 -0.01424 -0.19679 -0.06202 116 2PX -0.18091 -0.13200 -0.07446 -0.13451 0.19101 117 2PY -0.15181 0.04008 -0.04995 0.03805 0.06670 118 2PZ -0.10609 -0.11407 -0.06729 -0.11132 0.26544 119 3S 1.49836 3.27675 0.56966 0.84396 -0.15608 120 3PX -0.29100 -0.49633 -0.24101 -0.07305 0.62014 121 3PY -0.66977 -1.76559 -0.22870 -0.50640 0.03630 122 3PZ -0.10017 -0.14208 0.18702 -0.07395 0.86918 123 4XX 0.03645 -0.08676 0.19041 0.29406 -0.22382 124 4YY -0.39043 0.18168 0.02025 0.12906 -0.24904 125 4ZZ 0.29678 -0.00358 -0.14493 -0.32798 0.40916 126 4XY 0.19770 0.21119 0.07114 0.07250 -0.43914 127 4XZ 0.63585 0.23379 0.05722 0.08528 -0.04101 128 4YZ 0.18417 0.10275 -0.17787 -0.04450 -0.52056 129 13 C 1S 0.03678 0.09116 -0.00234 0.05442 -0.02475 130 2S -0.07495 0.29596 -0.03129 0.06547 0.07943 131 2PX -0.27726 -0.11421 -0.01167 -0.02248 0.16305 132 2PY -0.27395 0.18588 -0.12281 0.22742 0.02576 133 2PZ -0.20711 -0.07001 -0.02557 -0.03882 0.16424 134 3S -0.97408 -4.83108 0.18214 -2.04957 1.01997 135 3PX -0.41656 -1.32003 -0.09919 -0.43438 0.35175 136 3PY -0.04663 1.45990 -0.45435 0.75996 0.37978 137 3PZ -0.39360 -1.40473 -0.32194 -0.35393 0.29936 138 4XX -0.07537 0.19382 0.09696 0.37661 0.11785 139 4YY -0.09146 -0.44889 0.24072 -0.45179 -0.19443 140 4ZZ 0.16560 0.23952 -0.26472 0.10469 0.19363 141 4XY -0.31757 0.10360 -0.11079 0.11940 0.10019 142 4XZ -0.24225 -0.46271 -0.11149 -0.16023 0.40153 143 4YZ -0.24265 0.23625 -0.32436 -0.27381 0.14692 144 14 C 1S 0.03622 -0.09133 0.00243 -0.05610 -0.02088 145 2S -0.07672 -0.29556 0.03093 -0.05998 0.08332 146 2PX -0.27658 0.11562 0.01078 0.03438 0.16082 147 2PY 0.27668 0.18445 -0.12177 0.22439 -0.04152 148 2PZ -0.20666 0.07125 0.02484 0.05095 0.16105 149 3S -0.94805 4.83728 -0.18347 2.11888 0.87684 150 3PX -0.41023 1.32332 0.09810 0.45967 0.32031 151 3PY 0.05819 1.45604 -0.45584 0.73067 -0.43064 152 3PZ -0.38827 1.40978 0.32060 0.37656 0.27344 153 4XX -0.07552 -0.19361 -0.09694 -0.36736 0.14349 154 4YY -0.08832 0.44818 -0.24073 0.43774 -0.22412 155 4ZZ 0.16282 -0.23894 0.26508 -0.09156 0.19996 156 4XY 0.31779 0.10225 -0.11006 0.11212 -0.10872 157 4XZ -0.23980 0.46465 0.11106 0.18841 0.38858 158 4YZ 0.24467 0.23593 -0.32468 -0.28323 -0.12802 159 15 C 1S -0.05657 0.05199 0.01595 -0.00470 -0.00403 160 2S 0.00859 0.62640 0.01407 0.19177 -0.07499 161 2PX -0.18000 0.13289 0.07433 0.14793 0.18102 162 2PY 0.15257 0.03909 -0.04984 0.03252 -0.06954 163 2PZ -0.10535 0.11460 0.06748 0.12984 0.25685 164 3S 1.48676 -3.28672 -0.56434 -0.85808 -0.09724 165 3PX -0.28916 0.49586 0.24042 0.11647 0.61290 166 3PY 0.66339 -1.77087 -0.22557 -0.51080 -0.00337 167 3PZ -0.09800 0.14025 -0.18503 0.13291 0.86168 168 4XX 0.03672 0.08796 -0.19036 -0.30807 -0.20130 169 4YY -0.39024 -0.18192 -0.02255 -0.14602 -0.24158 170 4ZZ 0.29625 0.00287 0.14670 0.35493 0.38582 171 4XY -0.19835 0.21243 0.07163 0.10396 0.43277 172 4XZ 0.63417 -0.23624 -0.05471 -0.08938 -0.03330 173 4YZ -0.18527 0.10359 -0.17727 -0.00899 0.52167 174 16 H 1S -0.02395 -0.01155 -0.07789 -0.17036 -0.02909 175 2S 0.04238 0.05067 0.15055 -0.06387 -0.04432 176 17 H 1S -0.06365 0.07381 0.10657 0.08807 -0.03878 177 2S -0.05858 0.03270 0.01678 -0.15880 -0.02566 178 18 H 1S 0.20366 -0.05725 -0.01386 -0.06487 0.12624 179 2S 0.03448 0.33717 0.13674 0.12819 -0.06290 180 19 H 1S -0.09937 0.20986 -0.08012 0.00431 -0.11842 181 2S -0.07994 -0.56142 0.02363 -0.12433 0.10858 182 20 H 1S -0.10023 -0.20974 0.07942 -0.01246 -0.11788 183 2S -0.07720 0.56216 -0.02361 0.13201 0.09997 184 21 H 1S 0.20385 0.05722 0.01540 0.07344 0.12133 185 2S 0.03353 -0.33826 -0.13676 -0.13285 -0.05374 186 22 H 1S -0.02340 0.01126 0.07774 0.16764 -0.04149 187 2S 0.04327 -0.05030 -0.15064 0.06085 -0.04817 188 23 H 1S -0.06348 -0.07349 -0.10693 -0.09021 -0.03274 189 2S -0.05777 -0.03234 -0.01706 0.15714 -0.03716 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76595 2.80387 2.86686 2.87993 1 1 C 1S 0.00003 0.02773 0.00010 -0.00005 -0.07866 2 2S 0.00060 -0.01874 -0.00053 -0.00011 0.25251 3 2PX -0.00016 0.05930 0.00040 -0.00009 -0.29582 4 2PY 0.39083 -0.00254 0.51816 -0.34034 0.00063 5 2PZ 0.00021 0.07556 0.00094 -0.00033 -0.32717 6 3S -0.00079 -0.75675 -0.00238 0.00120 2.15248 7 3PX -0.00021 0.00932 0.00075 0.00015 -0.37842 8 3PY 0.38412 -0.00240 0.28894 -0.32210 0.00043 9 3PZ -0.00008 -0.03195 0.00021 -0.00012 -0.35521 10 4XX 0.00089 0.39422 0.00041 -0.00062 -0.35310 11 4YY -0.00149 -0.74228 -0.00014 0.00085 0.56672 12 4ZZ 0.00056 0.40236 0.00002 -0.00028 -0.24815 13 4XY -0.35245 0.00162 -0.39848 0.12376 -0.00014 14 4XZ 0.00035 0.14355 -0.00059 -0.00019 0.16513 15 4YZ -0.31659 0.00082 -0.32458 0.27960 0.00068 16 2 C 1S -0.02040 0.02620 -0.10188 0.01586 0.02801 17 2S -0.15211 -0.09037 -0.64235 -0.06177 -0.18652 18 2PX 0.04609 -0.25707 0.27619 0.09544 -0.32182 19 2PY 0.13868 -0.17855 -0.23395 0.28276 -0.08258 20 2PZ 0.05882 -0.16167 0.03032 0.07308 -0.22866 21 3S 1.07916 -0.61467 5.68265 -0.43085 -0.96882 22 3PX 0.11837 -0.19021 0.75591 0.02165 -0.37034 23 3PY -0.03107 -0.16090 -2.30742 0.29590 -0.32774 24 3PZ 0.50551 -0.19965 1.89271 0.01330 -0.33074 25 4XX 0.21069 -0.03833 -0.18597 0.23077 -0.22144 26 4YY -0.32775 -0.04390 0.47875 -0.55605 0.21633 27 4ZZ 0.03566 0.09104 -0.12012 0.30713 -0.07984 28 4XY 0.04251 -0.25701 0.00714 -0.44685 -0.13176 29 4XZ 0.00885 -0.18813 0.42117 0.10585 -0.37871 30 4YZ 0.05367 -0.18943 -0.38876 -0.50547 -0.10458 31 3 C 1S 0.02046 0.02603 0.10186 -0.01590 0.02804 32 2S 0.15059 -0.09245 0.64180 0.06159 -0.18682 33 2PX -0.04747 -0.25693 -0.27623 -0.09532 -0.32214 34 2PY 0.13924 0.17841 -0.23324 0.28254 0.08276 35 2PZ -0.05941 -0.16142 -0.03112 -0.07233 -0.22891 36 3S -1.08069 -0.60463 -5.68227 0.43164 -0.97142 37 3PX -0.11879 -0.18864 -0.75614 -0.02167 -0.36990 38 3PY -0.02792 0.16280 -2.30459 0.29568 0.32746 39 3PZ -0.50515 -0.19464 -1.89793 -0.01270 -0.33065 40 4XX -0.21049 -0.03646 0.18673 -0.23065 -0.22076 41 4YY 0.32750 -0.04609 -0.47784 0.55793 0.21491 42 4ZZ -0.03521 0.09108 0.11856 -0.30929 -0.07948 43 4XY 0.04369 0.25550 0.00856 -0.44789 0.13312 44 4XZ -0.00923 -0.18744 -0.42178 -0.10699 -0.37880 45 4YZ 0.05559 0.18802 -0.39043 -0.50405 0.10531 46 4 H 1S -0.00023 -0.07781 -0.00011 0.00010 0.00242 47 2S 0.00035 0.16848 0.00006 -0.00032 -0.15178 48 5 H 1S -0.00030 -0.09322 0.00000 0.00016 -0.05894 49 2S 0.00056 0.22026 0.00058 -0.00040 -0.15268 50 6 H 1S 0.04890 -0.02822 -0.24982 -0.27579 0.05023 51 2S -0.04001 0.05112 0.71593 0.10414 0.01794 52 7 H 1S -0.04891 -0.02715 0.25053 0.27634 0.05050 53 2S 0.04089 0.05111 -0.71724 -0.10456 0.01781 54 8 O 1S -0.02207 -0.04837 -0.03132 0.03045 0.00135 55 2S -0.42737 -0.32735 -0.85488 0.04190 0.00672 56 2PX 0.00660 0.00134 0.05068 0.02999 0.04381 57 2PY 0.00645 0.07688 -0.04200 -0.02997 0.05007 58 2PZ -0.01046 0.00326 0.01558 0.02249 0.03258 59 3S 1.35753 1.34675 2.86594 -0.44352 -0.01959 60 3PX -0.11372 -0.25809 -0.65450 -0.18023 -1.07668 61 3PY 0.45608 0.16987 0.97016 -0.06255 -0.43978 62 3PZ 0.05606 -0.12617 -0.17074 -0.15491 -0.86950 63 4XX -0.07323 0.23333 0.02360 -0.04100 0.31449 64 4YY 0.16918 -0.51246 0.23121 0.15220 -0.30309 65 4ZZ -0.09832 0.06984 -0.25481 0.07168 0.05330 66 4XY 0.11110 0.11317 -0.06506 -0.43328 -0.65024 67 4XZ 0.16224 0.60753 0.24053 -0.17757 0.18639 68 4YZ 0.13787 0.13856 0.13055 -0.28936 -0.54337 69 9 O 1S 0.02189 -0.04868 0.03122 -0.03029 0.00139 70 2S 0.42688 -0.33122 0.85321 -0.04191 0.00718 71 2PX -0.00656 0.00124 -0.05079 -0.02981 0.04385 72 2PY 0.00584 -0.07710 -0.04184 -0.02972 -0.05007 73 2PZ 0.01058 0.00299 -0.01571 -0.02242 0.03256 74 3S -1.35435 1.36028 -2.86049 0.44170 -0.02146 75 3PX 0.11282 -0.25807 0.65508 0.17975 -1.07629 76 3PY 0.45723 -0.17411 0.96718 -0.06302 0.44218 77 3PZ -0.05617 -0.12502 0.17273 0.15451 -0.86838 78 4XX 0.07486 0.23262 -0.02406 0.04070 0.31478 79 4YY -0.17307 -0.51063 -0.23121 -0.14935 -0.30500 80 4ZZ 0.09974 0.06812 0.25500 -0.07324 0.05492 81 4XY 0.11063 -0.11689 -0.06529 -0.43266 0.64989 82 4XZ -0.15916 0.60912 -0.23952 0.17532 0.18699 83 4YZ 0.13692 -0.14220 0.12912 -0.28862 0.54271 84 10 C 1S 0.03531 -0.00452 -0.01176 0.00773 -0.00607 85 2S 0.21566 -0.04721 -0.27639 0.03920 0.02164 86 2PX 0.06108 -0.00931 -0.05054 0.01281 0.01701 87 2PY 0.12101 -0.01066 -0.04013 0.01735 0.00841 88 2PZ 0.20603 -0.00142 0.06661 0.02584 -0.00331 89 3S -2.28404 0.13029 0.19965 -0.33616 0.04026 90 3PX 0.34393 0.02994 0.49658 -0.02460 -0.05164 91 3PY 0.20983 -0.01839 -0.04609 -0.02008 -0.04587 92 3PZ 0.97335 -0.04795 -0.40414 0.15980 0.01690 93 4XX 0.01226 -0.00316 0.06143 0.01236 -0.01484 94 4YY 0.35574 -0.00889 -0.13335 0.04045 -0.02564 95 4ZZ -0.36220 0.02047 0.14067 -0.04842 0.00348 96 4XY -0.04675 0.00765 0.04521 -0.00379 0.02322 97 4XZ -0.17591 -0.00217 0.08628 -0.02033 -0.01333 98 4YZ -0.15713 0.01579 0.03227 -0.01509 0.01012 99 11 C 1S -0.03528 -0.00437 0.01176 -0.00771 -0.00607 100 2S -0.21496 -0.04613 0.27635 -0.03897 0.02163 101 2PX -0.06084 -0.00907 0.05045 -0.01273 0.01714 102 2PY 0.12113 0.01027 -0.03995 0.01735 -0.00869 103 2PZ -0.20583 -0.00050 -0.06670 -0.02571 -0.00314 104 3S 2.28229 0.11876 -0.19902 0.33492 0.04013 105 3PX -0.34254 0.03164 -0.49670 0.02474 -0.05204 106 3PY 0.21175 0.01804 -0.04651 -0.02014 0.04477 107 3PZ -0.97188 -0.04372 0.40334 -0.15940 0.01797 108 4XX -0.01254 -0.00320 -0.06126 -0.01234 -0.01500 109 4YY -0.35520 -0.00760 0.13328 -0.04034 -0.02481 110 4ZZ 0.36165 0.01912 -0.14072 0.04823 0.00275 111 4XY -0.04712 -0.00776 0.04532 -0.00382 -0.02313 112 4XZ 0.17484 -0.00274 -0.08602 0.02011 -0.01370 113 4YZ -0.15842 -0.01564 0.03263 -0.01510 -0.01004 114 12 C 1S 0.07980 -0.00440 0.01703 0.00218 -0.01091 115 2S 0.83718 -0.03687 0.48213 0.16634 -0.07340 116 2PX 0.12912 -0.01713 0.04231 -0.00102 -0.02447 117 2PY 0.01596 -0.00256 -0.08057 -0.02806 -0.00823 118 2PZ -0.01709 -0.01874 0.09854 -0.04600 -0.02201 119 3S -4.27601 0.17192 -1.05836 -0.35864 0.44464 120 3PX 0.17362 -0.02325 0.05219 -0.08346 -0.04663 121 3PY 1.91978 -0.03550 0.68756 0.18262 -0.15616 122 3PZ -0.39581 -0.11249 0.18571 -0.05252 -0.17381 123 4XX 0.23926 0.02696 -0.18590 0.01999 0.03283 124 4YY -0.16879 0.01170 -0.00161 -0.02505 0.00295 125 4ZZ -0.29018 -0.03033 0.05338 -0.06287 -0.02603 126 4XY -0.19880 0.03055 0.03044 0.01933 0.04563 127 4XZ -0.28912 0.00134 0.04584 -0.01681 0.03654 128 4YZ 0.07367 0.02819 -0.12964 0.04417 0.03987 129 13 C 1S -0.03643 0.00335 -0.00786 -0.00507 0.00695 130 2S -0.29366 0.06065 -0.04153 0.01534 0.13551 131 2PX 0.12057 -0.00321 0.03313 0.00520 -0.01183 132 2PY 0.19032 -0.00804 0.00865 -0.03255 -0.03982 133 2PZ 0.08435 -0.01785 0.01765 -0.00480 -0.02905 134 3S 3.14441 -0.21680 1.03536 0.26923 -0.42703 135 3PX 1.22935 -0.08581 0.40708 0.03808 -0.19502 136 3PY -0.53793 -0.04974 -0.22353 -0.14406 -0.04164 137 3PZ 1.31318 -0.02571 0.38888 0.03305 -0.09411 138 4XX 0.22859 -0.02270 -0.00548 -0.01801 -0.04903 139 4YY -0.29246 0.00237 0.00582 0.04845 -0.01604 140 4ZZ 0.05770 -0.00938 0.01546 -0.05302 0.00288 141 4XY 0.06386 -0.00876 -0.03091 -0.01527 -0.02423 142 4XZ 0.34491 -0.03822 0.02885 -0.03103 -0.06090 143 4YZ -0.20087 -0.00493 0.01945 -0.04902 -0.01913 144 14 C 1S 0.03643 0.00311 0.00783 0.00507 0.00692 145 2S 0.29451 0.05925 0.04145 -0.01542 0.13534 146 2PX -0.12041 -0.00260 -0.03294 -0.00524 -0.01203 147 2PY 0.19087 0.00756 0.00843 -0.03250 0.04054 148 2PZ -0.08416 -0.01736 -0.01736 0.00478 -0.02922 149 3S -3.14678 -0.19914 -1.03481 -0.26881 -0.42592 150 3PX -1.23044 -0.07950 -0.40674 -0.03804 -0.19577 151 3PY -0.53487 0.05386 -0.22234 -0.14426 0.04440 152 3PZ -1.31523 -0.01939 -0.38902 -0.03338 -0.09485 153 4XX -0.22836 -0.02222 0.00535 0.01810 -0.04953 154 4YY 0.29264 0.00171 -0.00568 -0.04837 -0.01510 155 4ZZ -0.05864 -0.00923 -0.01541 0.05290 0.00243 156 4XY 0.06505 0.00885 -0.03108 -0.01536 0.02475 157 4XZ -0.34548 -0.03653 -0.02862 0.03098 -0.06135 158 4YZ -0.19997 0.00547 0.01923 -0.04921 0.01970 159 15 C 1S -0.07986 -0.00405 -0.01695 -0.00219 -0.01092 160 2S -0.83748 -0.03217 -0.48244 -0.16634 -0.07335 161 2PX -0.12903 -0.01637 -0.04262 0.00105 -0.02482 162 2PY 0.01624 0.00277 -0.08053 -0.02812 0.00850 163 2PZ 0.01720 -0.01855 -0.09835 0.04602 -0.02245 164 3S 4.27966 0.15087 1.05671 0.35903 0.44531 165 3PX -0.17124 -0.02277 -0.05158 0.08385 -0.04756 166 3PY 1.92119 0.02567 0.68673 0.18278 0.15643 167 3PZ 0.39840 -0.11420 -0.18524 0.05361 -0.17514 168 4XX -0.24054 0.02718 0.18534 -0.02003 0.03304 169 4YY 0.17018 0.01085 0.00246 0.02492 0.00320 170 4ZZ 0.29026 -0.03110 -0.05351 0.06309 -0.02635 171 4XY -0.19857 -0.02963 0.03046 0.01947 -0.04613 172 4XZ 0.28961 -0.00010 -0.04651 0.01716 0.03651 173 4YZ 0.07322 -0.02840 -0.12952 0.04432 -0.04071 174 16 H 1S 0.09132 0.00528 -0.11183 0.02479 0.02007 175 2S 0.08220 -0.05664 -0.10180 0.00552 0.00216 176 17 H 1S -0.08228 -0.00702 -0.06367 -0.00164 -0.02121 177 2S -0.07236 0.01803 -0.22391 0.01489 -0.02821 178 18 H 1S 0.11584 -0.02592 -0.04166 0.01883 -0.02163 179 2S -0.44575 0.01786 -0.11991 -0.05347 0.03669 180 19 H 1S -0.12356 0.02232 0.01172 -0.00246 0.02013 181 2S 0.42528 -0.00145 0.13492 0.01608 -0.02759 182 20 H 1S 0.12375 0.02175 -0.01167 0.00240 0.02002 183 2S -0.42566 0.00067 -0.13479 -0.01613 -0.02757 184 21 H 1S -0.11659 -0.02536 0.04131 -0.01883 -0.02170 185 2S 0.44649 0.01545 0.11985 0.05353 0.03656 186 22 H 1S -0.09108 0.00581 0.11180 -0.02475 0.02023 187 2S -0.08293 -0.05610 0.10173 -0.00530 0.00226 188 23 H 1S 0.08217 -0.00755 0.06377 0.00164 -0.02111 189 2S 0.07233 0.01763 0.22406 -0.01486 -0.02794 176 177 178 179 180 V V V V V Eigenvalues -- 2.94456 3.10578 3.13118 4.00625 4.10574 1 1 C 1S 0.00004 -0.00002 0.00000 -0.11845 -0.00036 2 2S -0.00021 -0.00001 -0.00003 0.95148 0.00168 3 2PX 0.00021 -0.00008 0.00003 0.13757 0.00003 4 2PY -0.14721 -0.36048 0.02398 -0.00010 0.06088 5 2PZ 0.00007 -0.00030 0.00001 0.11876 0.00020 6 3S -0.00136 0.00018 0.00003 -2.06040 0.00180 7 3PX -0.00005 -0.00007 -0.00013 0.55638 -0.00003 8 3PY -0.11067 -0.80262 0.11836 -0.00072 0.41054 9 3PZ 0.00029 -0.00090 0.00017 0.60136 -0.00001 10 4XX 0.00018 0.00001 -0.00001 -0.55717 -0.00124 11 4YY -0.00042 -0.00055 0.00007 -0.37547 -0.00149 12 4ZZ 0.00023 0.00046 -0.00006 -0.55294 -0.00113 13 4XY 0.09555 0.36575 -0.03358 0.00002 0.04188 14 4XZ -0.00001 0.00040 -0.00002 -0.05093 0.00018 15 4YZ 0.09443 0.34641 -0.03857 0.00011 0.11129 16 2 C 1S 0.01520 -0.05502 0.02323 -0.01599 0.08369 17 2S 0.20126 -0.14408 0.05623 0.24812 -0.77584 18 2PX -0.01411 0.40496 -0.06188 -0.05298 0.15521 19 2PY 0.06660 0.23555 -0.03999 -0.04186 -0.10364 20 2PZ 0.03141 0.19929 -0.03812 -0.00453 0.06216 21 3S -1.13194 2.85870 -1.07740 -0.87351 2.53761 22 3PX -0.19079 1.00635 -0.26762 -0.33992 1.11873 23 3PY 0.49053 -0.28967 0.34460 -0.07241 -0.49328 24 3PZ -0.48527 1.49307 -0.47263 -0.33732 1.34271 25 4XX 0.03904 0.30804 -0.04782 -0.04452 0.40922 26 4YY -0.12603 -0.24563 0.04011 -0.07770 0.50783 27 4ZZ 0.00492 -0.00926 0.03486 -0.05364 0.37844 28 4XY -0.02537 0.44092 -0.06496 0.08585 -0.01256 29 4XZ -0.03110 0.47132 -0.07891 -0.05432 0.12132 30 4YZ -0.01466 0.33416 -0.07153 0.06439 -0.03950 31 3 C 1S -0.01524 0.05490 -0.02323 -0.01574 -0.08214 32 2S -0.20056 0.14314 -0.05585 0.24608 0.76471 33 2PX 0.01467 -0.40500 0.06192 -0.05275 -0.15467 34 2PY 0.06650 0.23617 -0.04000 0.04201 -0.10400 35 2PZ -0.03081 -0.19924 0.03814 -0.00423 -0.06221 36 3S 1.13338 -2.85699 1.07722 -0.87222 -2.54138 37 3PX 0.19133 -1.00629 0.26754 -0.33922 -1.11944 38 3PY 0.48891 -0.28726 0.34337 0.07273 -0.49069 39 3PZ 0.48646 -1.49324 0.47304 -0.33685 -1.34405 40 4XX -0.03879 -0.30755 0.04763 -0.04333 -0.40220 41 4YY 0.12571 0.24443 -0.03998 -0.07626 -0.50184 42 4ZZ -0.00489 0.00983 -0.03502 -0.05264 -0.37222 43 4XY -0.02589 0.44194 -0.06513 -0.08602 -0.01234 44 4XZ 0.03181 -0.47031 0.07873 -0.05442 -0.12124 45 4YZ -0.01444 0.33472 -0.07153 -0.06475 -0.03988 46 4 H 1S 0.00007 0.00000 0.00002 0.22760 0.00008 47 2S 0.00021 -0.00010 0.00008 0.00604 -0.00046 48 5 H 1S -0.00001 0.00003 -0.00003 0.22974 0.00015 49 2S 0.00005 0.00008 -0.00003 -0.03663 -0.00033 50 6 H 1S -0.01805 0.14796 -0.05665 0.08760 -0.07054 51 2S -0.14514 0.20817 -0.09800 -0.04059 0.40035 52 7 H 1S 0.01783 -0.14802 0.05657 0.08758 0.06980 53 2S 0.14514 -0.20864 0.09797 -0.04079 -0.39958 54 8 O 1S 0.00778 0.00146 -0.00816 -0.38203 -0.40015 55 2S 0.14703 -0.40984 0.13676 -0.38912 -0.57624 56 2PX 0.00756 -0.00756 -0.00146 0.05578 0.07610 57 2PY 0.00940 0.02960 -0.00261 -0.13497 -0.17072 58 2PZ 0.00772 -0.00944 0.00616 0.02049 0.00402 59 3S -0.59172 1.45528 -0.41000 4.65127 5.24381 60 3PX 0.06349 -1.36933 0.28317 -0.17982 -0.81895 61 3PY -0.20445 -0.03286 -0.06815 0.95504 0.82607 62 3PZ -0.02778 -0.98163 0.16683 -0.01495 -0.39164 63 4XX -0.00181 0.50004 -0.12353 -1.23266 -1.20418 64 4YY -0.04049 -0.38697 0.02777 -1.13335 -1.25954 65 4ZZ 0.04643 0.13341 -0.04526 -1.29716 -1.35633 66 4XY -0.04361 -0.42541 0.07240 0.03983 -0.14542 67 4XZ -0.02131 0.40004 -0.06598 0.08278 0.23243 68 4YZ -0.07244 -0.38147 0.05807 0.08602 -0.07031 69 9 O 1S -0.00778 -0.00148 0.00815 -0.38241 0.39993 70 2S -0.14668 0.41033 -0.13677 -0.38960 0.57610 71 2PX -0.00767 0.00733 0.00149 0.05585 -0.07585 72 2PY 0.00955 0.02950 -0.00258 0.13506 -0.17058 73 2PZ -0.00772 0.00937 -0.00617 0.02070 -0.00400 74 3S 0.59092 -1.45566 0.41001 4.65579 -5.24106 75 3PX -0.06165 1.37007 -0.28331 -0.18097 0.81950 76 3PY -0.20501 -0.03501 -0.06778 -0.95562 0.82471 77 3PZ 0.02872 0.98118 -0.16683 -0.01705 0.39274 78 4XX 0.00120 -0.50079 0.12362 -1.23362 1.20269 79 4YY 0.04127 0.38832 -0.02804 -1.13439 1.25945 80 4ZZ -0.04689 -0.13408 0.04525 -1.29870 1.35526 81 4XY -0.04450 -0.42451 0.07229 -0.03978 -0.14555 82 4XZ 0.02069 -0.40082 0.06610 0.08308 -0.23319 83 4YZ -0.07302 -0.37997 0.05786 -0.08560 -0.07069 84 10 C 1S -0.00108 -0.00689 -0.03694 0.06655 0.01684 85 2S 0.06645 -0.19550 0.03003 -0.46123 0.06418 86 2PX -0.03458 -0.02764 -0.02580 -0.01907 0.03806 87 2PY -0.12618 0.00894 -0.05810 -0.02750 0.01913 88 2PZ -0.12806 0.05873 -0.14398 0.00922 0.03101 89 3S 0.24532 0.11467 1.19829 -0.20531 -0.87180 90 3PX -0.09410 0.34132 -0.16201 0.12604 0.03472 91 3PY -0.72589 0.15679 0.02088 0.03514 -0.17330 92 3PZ -0.55424 -0.09807 -0.32387 0.00202 0.47680 93 4XX 0.01186 0.01188 -0.20109 0.28898 0.05491 94 4YY -0.36547 0.06421 -0.00137 0.24104 0.00351 95 4ZZ 0.34544 0.00601 0.07890 0.24876 -0.03966 96 4XY 0.04017 0.02400 0.06262 0.00048 0.00706 97 4XZ 0.11592 0.00299 -0.01301 -0.02080 -0.06528 98 4YZ 0.10518 0.03788 0.31218 -0.00156 -0.01860 99 11 C 1S 0.00106 0.00690 0.03688 0.06646 -0.01548 100 2S -0.06625 0.19573 -0.02990 -0.46030 -0.07253 101 2PX 0.03430 0.02770 0.02556 -0.01898 -0.03801 102 2PY -0.12642 0.00899 -0.05811 0.02753 0.01926 103 2PZ 0.12776 -0.05874 0.14367 0.00926 -0.03073 104 3S -0.24467 -0.11464 -1.19730 -0.20639 0.86766 105 3PX 0.09355 -0.34146 0.16151 0.12580 -0.03428 106 3PY -0.72643 0.15688 0.02032 -0.03458 -0.17279 107 3PZ 0.55312 0.09813 0.32353 0.00255 -0.47763 108 4XX -0.01164 -0.01190 0.20095 0.28852 -0.04960 109 4YY 0.36501 -0.06428 0.00047 0.24054 0.00115 110 4ZZ -0.34528 -0.00601 -0.07811 0.24838 0.04479 111 4XY 0.04043 0.02388 0.06223 -0.00050 0.00709 112 4XZ -0.11538 -0.00293 0.01374 -0.02084 0.06501 113 4YZ 0.10642 0.03776 0.31203 0.00147 -0.01842 114 12 C 1S 0.00271 0.00740 -0.05159 0.01867 -0.02547 115 2S -0.22320 0.37731 -0.10015 -0.25480 0.57644 116 2PX 0.21140 0.01224 -0.17924 -0.02144 0.05987 117 2PY 0.14384 -0.05429 -0.05528 0.00602 -0.00020 118 2PZ 0.24007 0.02627 -0.11039 -0.02750 0.03781 119 3S -0.36156 -0.85304 1.91400 0.29401 -1.23278 120 3PX 0.85892 -0.08783 -0.11783 -0.05185 -0.08943 121 3PY -0.03654 0.47517 -0.86047 -0.18259 0.81103 122 3PZ 1.12961 -0.03556 0.21847 -0.07188 -0.20475 123 4XX -0.15777 -0.07192 0.09837 0.13843 -0.25841 124 4YY -0.04193 -0.11032 -0.46030 0.10308 -0.19816 125 4ZZ 0.17077 0.02629 0.34347 0.09646 -0.22988 126 4XY -0.39056 0.00997 -0.01752 0.03132 -0.01398 127 4XZ -0.17326 0.07741 0.44705 0.01496 -0.08657 128 4YZ -0.46123 0.01136 -0.00039 0.04411 0.00826 129 13 C 1S -0.00100 -0.00437 0.05711 -0.03380 0.00966 130 2S 0.02711 -0.22672 -0.08193 0.31123 -0.40080 131 2PX 0.17697 -0.01767 -0.08599 -0.02380 0.02789 132 2PY 0.40565 -0.01744 0.07915 -0.03263 -0.02150 133 2PZ 0.16384 0.00512 -0.04900 -0.03628 0.03543 134 3S -0.11115 1.02776 -2.10567 -0.19126 1.45136 135 3PX 0.68138 0.37063 -0.61952 -0.12106 0.55499 136 3PY 1.46797 -0.34340 0.58903 -0.03446 -0.60892 137 3PZ 0.46113 0.21205 -0.71417 -0.05155 0.45515 138 4XX 0.35328 0.04123 0.13978 -0.18821 0.15295 139 4YY -0.64517 0.00446 -0.38676 -0.14240 0.22385 140 4ZZ 0.26162 0.05607 0.35562 -0.15365 0.10309 141 4XY 0.27672 -0.13550 -0.55071 -0.01521 0.01972 142 4XZ 0.38750 0.03612 -0.02850 -0.03920 0.07224 143 4YZ 0.30926 -0.08225 -0.45086 -0.01223 0.04285 144 14 C 1S 0.00099 0.00433 -0.05716 -0.03376 -0.00816 145 2S -0.02762 0.22690 0.08206 0.31028 0.39013 146 2PX -0.17659 0.01772 0.08624 -0.02373 -0.02802 147 2PY 0.40595 -0.01751 0.07847 0.03279 -0.02167 148 2PZ -0.16352 -0.00499 0.04935 -0.03622 -0.03570 149 3S 0.11088 -1.02757 2.10678 -0.18806 -1.45360 150 3PX -0.67966 -0.37072 0.62026 -0.11947 -0.55495 151 3PY 1.46991 -0.34272 0.58755 0.03508 -0.60784 152 3PZ -0.45914 -0.21267 0.71569 -0.05038 -0.45566 153 4XX -0.35250 -0.04155 -0.14093 -0.18776 -0.14692 154 4YY 0.64416 -0.00412 0.38897 -0.14206 -0.21846 155 4ZZ -0.26133 -0.05635 -0.35686 -0.15336 -0.09713 156 4XY 0.27813 -0.13540 -0.55048 0.01530 0.01987 157 4XZ -0.38691 -0.03632 0.02754 -0.03902 -0.07216 158 4YZ 0.31123 -0.08223 -0.45004 0.01225 0.04286 159 15 C 1S -0.00268 -0.00732 0.05164 0.01880 0.02675 160 2S 0.22329 -0.37751 0.09994 -0.25492 -0.58460 161 2PX -0.21123 -0.01245 0.17934 -0.02142 -0.05965 162 2PY 0.14452 -0.05424 -0.05587 -0.00589 -0.00041 163 2PZ -0.24013 -0.02615 0.11051 -0.02750 -0.03781 164 3S 0.36151 0.85211 -1.91573 0.29092 1.22927 165 3PX -0.85922 0.08796 0.11681 -0.05117 0.09064 166 3PY -0.03406 0.47468 -0.86123 0.18101 0.81124 167 3PZ -1.12999 0.03597 -0.21967 -0.07108 0.20597 168 4XX 0.15669 0.07156 -0.09804 0.13854 0.26278 169 4YY 0.04413 0.11076 0.46059 0.10357 0.20345 170 4ZZ -0.17176 -0.02600 -0.34399 0.09672 0.23429 171 4XY -0.39114 0.01026 -0.01621 -0.03128 -0.01392 172 4XZ 0.17179 -0.07745 -0.44788 0.01474 0.08620 173 4YZ -0.46139 0.01168 0.00168 -0.04407 0.00793 174 16 H 1S -0.01121 -0.03978 0.04583 -0.01873 0.10047 175 2S 0.00849 -0.10160 -0.09741 -0.03423 -0.14498 176 17 H 1S 0.00179 -0.03760 0.01602 -0.02331 0.01803 177 2S 0.00281 -0.13853 0.07824 0.11730 0.06098 178 18 H 1S 0.03102 0.04411 0.20516 -0.01764 0.00128 179 2S 0.00280 -0.14010 0.04745 0.08740 -0.23699 180 19 H 1S -0.00024 -0.07462 -0.29563 0.03220 0.00447 181 2S -0.02799 0.12662 -0.07924 -0.03838 0.21976 182 20 H 1S 0.00038 0.07459 0.29573 0.03216 -0.00521 183 2S 0.02809 -0.12664 0.07935 -0.03793 -0.21843 184 21 H 1S -0.03111 -0.04431 -0.20529 -0.01774 -0.00200 185 2S -0.00285 0.14006 -0.04770 0.08699 0.23857 186 22 H 1S 0.01109 0.03983 -0.04585 -0.01850 -0.10100 187 2S -0.00869 0.10169 0.09747 -0.03426 0.14607 188 23 H 1S -0.00176 0.03761 -0.01599 -0.02333 -0.01862 189 2S -0.00276 0.13844 -0.07828 0.11753 -0.05930 181 182 183 184 185 V V V V V Eigenvalues -- 4.12767 4.25202 4.26810 4.36205 4.37019 1 1 C 1S 0.06725 -0.05230 -0.40602 0.21148 0.00066 2 2S -0.25835 0.36817 2.24886 -1.34937 -0.00436 3 2PX 0.00838 0.05106 0.11173 -0.04493 -0.00007 4 2PY 0.00028 -0.00003 -0.00014 0.00006 0.00150 5 2PZ 0.00503 0.06339 0.10708 -0.04131 -0.00015 6 3S -0.67836 -0.51411 2.05242 -1.32811 -0.00465 7 3PX 0.13181 0.20289 -0.09279 -0.02957 -0.00021 8 3PY 0.00158 -0.00012 -0.00002 0.00080 -0.14475 9 3PZ 0.09215 0.13843 -0.02564 -0.04804 0.00004 10 4XX 0.21283 -0.22270 -1.53786 0.88446 0.00276 11 4YY 0.23201 -0.21110 -1.73873 0.98667 0.00328 12 4ZZ 0.22392 -0.24196 -1.56253 0.85047 0.00267 13 4XY 0.00019 0.00004 0.00004 -0.00003 -0.00712 14 4XZ -0.03894 -0.03604 -0.03275 0.07873 0.00027 15 4YZ 0.00048 0.00005 -0.00014 0.00017 -0.00642 16 2 C 1S -0.19082 -0.07298 0.14498 0.25524 0.11893 17 2S 1.22596 0.54230 -0.63314 -1.30543 -0.93253 18 2PX -0.05138 -0.01525 0.00530 0.01085 0.03721 19 2PY -0.07025 -0.06638 -0.00621 0.03801 -0.08641 20 2PZ -0.03561 -0.00415 0.04875 0.08628 0.03210 21 3S 0.47837 -0.12284 -0.41111 -1.23754 -0.32177 22 3PX 0.05689 -0.27358 0.01887 0.02155 -0.32903 23 3PY 0.03561 0.04780 0.18456 -0.09186 -0.03914 24 3PZ 0.00381 -0.29331 -0.16517 -0.24573 0.02255 25 4XX -0.77443 -0.32337 0.50637 0.99465 0.56337 26 4YY -0.68874 -0.27475 0.44672 0.86996 0.64392 27 4ZZ -0.76040 -0.32073 0.52661 0.97988 0.52327 28 4XY -0.01177 -0.00346 0.02674 0.04969 0.03242 29 4XZ -0.01708 -0.06131 -0.00862 0.06508 0.00614 30 4YZ 0.00486 -0.02023 -0.00707 -0.00421 -0.00776 31 3 C 1S -0.19175 -0.07321 0.14507 0.25630 -0.11698 32 2S 1.23429 0.54385 -0.63350 -1.31373 0.92300 33 2PX -0.05292 -0.01542 0.00530 0.01111 -0.03728 34 2PY 0.06925 0.06622 0.00614 -0.03743 -0.08671 35 2PZ -0.03609 -0.00415 0.04882 0.08659 -0.03173 36 3S 0.45628 -0.12379 -0.41208 -1.24095 0.31065 37 3PX 0.04689 -0.27475 0.01842 0.01882 0.32880 38 3PY -0.03985 -0.04758 -0.18504 0.09237 -0.03733 39 3PZ -0.00840 -0.29416 -0.16557 -0.24558 -0.02450 40 4XX -0.77892 -0.32434 0.50672 0.99977 -0.55587 41 4YY -0.69431 -0.27599 0.44696 0.87577 -0.63730 42 4ZZ -0.76453 -0.32154 0.52690 0.98455 -0.51594 43 4XY 0.01163 0.00360 -0.02668 -0.05001 0.03199 44 4XZ -0.01828 -0.06150 -0.00866 0.06510 -0.00572 45 4YZ -0.00499 0.02036 0.00686 0.00378 -0.00803 46 4 H 1S 0.00426 0.05863 0.08717 -0.02327 0.00001 47 2S 0.07088 -0.04023 -0.42384 0.27726 0.00102 48 5 H 1S 0.00034 0.06929 0.08070 -0.02109 -0.00005 49 2S 0.12995 0.03790 -0.44937 0.33230 0.00089 50 6 H 1S 0.09908 0.01258 -0.08136 -0.07061 -0.08967 51 2S -0.18507 -0.17294 0.01690 0.20752 0.13828 52 7 H 1S 0.09983 0.01261 -0.08133 -0.07122 0.08952 53 2S -0.18880 -0.17325 0.01661 0.20862 -0.13617 54 8 O 1S -0.02069 -0.09709 0.06210 -0.11376 0.05472 55 2S -0.04460 -0.20547 -0.03612 -0.09116 0.03407 56 2PX -0.03416 -0.00232 0.04233 0.04620 -0.02247 57 2PY -0.00429 -0.02750 0.05065 -0.07992 0.03075 58 2PZ -0.03323 -0.00126 0.03430 0.01610 -0.02029 59 3S 0.30007 1.48027 -0.67412 1.52865 -0.67800 60 3PX -0.02489 -0.14864 0.04651 -0.11351 -0.04140 61 3PY 0.10781 0.36511 0.07389 0.10096 -0.06000 62 3PZ 0.01680 -0.05687 0.08287 0.00394 0.00956 63 4XX -0.00933 -0.26655 0.16918 -0.44144 0.23054 64 4YY -0.07647 -0.25402 0.41433 -0.46545 0.18667 65 4ZZ -0.04105 -0.31368 0.17561 -0.43633 0.19709 66 4XY -0.05016 -0.01907 0.14328 -0.01984 -0.03246 67 4XZ 0.06986 0.07574 0.01364 -0.13482 0.04327 68 4YZ -0.02859 0.01132 0.14898 -0.02470 -0.02484 69 9 O 1S -0.01725 -0.09691 0.06209 -0.11317 -0.05580 70 2S -0.03943 -0.20508 -0.03607 -0.09063 -0.03512 71 2PX -0.03479 -0.00229 0.04231 0.04589 0.02292 72 2PY 0.00295 0.02745 -0.05078 0.07953 0.03131 73 2PZ -0.03320 -0.00116 0.03419 0.01598 0.02052 74 3S 0.25433 1.47750 -0.67427 1.52131 0.69248 75 3PX -0.01737 -0.14817 0.04651 -0.11375 0.03990 76 3PY -0.10057 -0.36446 -0.07406 -0.10023 -0.06099 77 3PZ 0.02027 -0.05707 0.08275 0.00375 -0.01013 78 4XX 0.00093 -0.26605 0.16912 -0.43912 -0.23449 79 4YY -0.06580 -0.25346 0.41490 -0.46350 -0.19076 80 4ZZ -0.02939 -0.31323 0.17521 -0.43406 -0.20118 81 4XY 0.04869 0.01881 -0.14325 0.02033 -0.03230 82 4XZ 0.06781 0.07555 0.01342 -0.13437 -0.04418 83 4YZ 0.02781 -0.01133 -0.14849 0.02496 -0.02471 84 10 C 1S -0.14559 -0.21548 -0.11487 -0.13121 -0.11931 85 2S 0.90831 1.08825 0.64771 0.60182 0.82047 86 2PX -0.00321 0.01855 -0.01043 -0.04723 -0.01379 87 2PY 0.02253 0.00011 0.01530 -0.01475 -0.03991 88 2PZ -0.01929 0.03377 0.03520 0.03751 0.02207 89 3S 0.48408 0.94649 0.35440 0.53387 -0.07878 90 3PX 0.01726 -0.02331 0.07126 0.18498 0.21948 91 3PY -0.06840 -0.06749 -0.01892 -0.02619 -0.13402 92 3PZ 0.08794 -0.04588 0.02077 -0.07588 0.30240 93 4XX -0.57837 -0.82297 -0.44207 -0.48217 -0.48389 94 4YY -0.50070 -0.70347 -0.39453 -0.42415 -0.56288 95 4ZZ -0.56912 -0.80129 -0.46411 -0.45363 -0.46932 96 4XY 0.00715 -0.00232 -0.00010 -0.00636 0.01885 97 4XZ 0.00250 0.01459 -0.01204 0.01366 0.02771 98 4YZ 0.01472 0.01452 0.00134 0.04826 0.03791 99 11 C 1S -0.14569 -0.21544 -0.11496 -0.13220 0.11899 100 2S 0.90768 1.08762 0.64875 0.60862 -0.81959 101 2PX -0.00356 0.01853 -0.01036 -0.04729 0.01331 102 2PY -0.02235 -0.00014 -0.01534 0.01504 -0.03970 103 2PZ -0.01954 0.03379 0.03520 0.03769 -0.02207 104 3S 0.49075 0.94686 0.35380 0.53353 0.07864 105 3PX 0.01740 -0.02364 0.07069 0.18648 -0.21749 106 3PY 0.06699 0.06716 0.01882 0.02719 -0.13359 107 3PZ 0.08399 -0.04626 0.02168 -0.07312 -0.30269 108 4XX -0.57876 -0.82277 -0.44252 -0.48628 0.48292 109 4YY -0.50050 -0.70318 -0.39507 -0.42872 0.56185 110 4ZZ -0.56873 -0.80095 -0.46469 -0.45760 0.46888 111 4XY -0.00704 0.00235 0.00013 0.00624 0.01886 112 4XZ 0.00302 0.01463 -0.01217 0.01372 -0.02748 113 4YZ -0.01479 -0.01436 -0.00116 -0.04852 0.03749 114 12 C 1S -0.10997 -0.06750 -0.02797 -0.12777 0.19296 115 2S 0.69801 0.34302 0.06209 0.56082 -0.67272 116 2PX -0.05117 0.09097 -0.03144 -0.00751 0.09423 117 2PY -0.04685 0.05442 -0.00649 0.02434 -0.04382 118 2PZ -0.00542 0.10235 -0.00141 0.01728 0.02711 119 3S 0.23278 0.50294 0.05756 0.68573 -1.49125 120 3PX -0.03957 -0.16179 0.10925 0.07484 0.08086 121 3PY -0.00174 -0.15471 -0.10839 -0.10504 0.70424 122 3PZ -0.04040 -0.19944 0.06667 -0.13901 -0.01763 123 4XX -0.38453 -0.31963 -0.04974 -0.40425 0.60989 124 4YY -0.43568 -0.27931 -0.10322 -0.49699 0.60183 125 4ZZ -0.33294 -0.22117 -0.01349 -0.40838 0.54605 126 4XY 0.03487 -0.07456 -0.01692 -0.03121 -0.05363 127 4XZ 0.07288 -0.04758 0.02936 -0.03572 -0.13801 128 4YZ -0.00696 -0.09558 -0.01790 -0.00661 -0.01166 129 13 C 1S -0.19897 0.26091 -0.08419 -0.04619 0.23406 130 2S 1.35812 -1.42319 0.52341 0.31478 -1.43994 131 2PX -0.01073 0.10550 -0.01629 0.01653 0.05146 132 2PY -0.05870 0.05463 -0.03044 0.00840 -0.17032 133 2PZ 0.00903 0.06994 0.00813 0.04117 0.01027 134 3S 0.36215 -1.12969 0.30617 -0.07985 -0.43386 135 3PX -0.04078 -0.24741 0.00205 -0.08021 0.22211 136 3PY 0.01815 -0.03240 0.08999 -0.01351 0.12327 137 3PZ -0.06820 -0.16152 -0.04682 -0.08799 0.35765 138 4XX -0.78638 1.01446 -0.31819 -0.15357 0.89795 139 4YY -0.73279 0.88714 -0.30539 -0.16730 1.13779 140 4ZZ -0.78765 1.02353 -0.33779 -0.17612 0.89952 141 4XY -0.00303 0.02550 -0.00040 0.02782 0.02994 142 4XZ -0.01706 0.02815 -0.01097 0.00843 0.00822 143 4YZ 0.00212 0.03096 0.00876 0.04188 -0.00178 144 14 C 1S -0.19912 0.26109 -0.08437 -0.04469 -0.23407 145 2S 1.36200 -1.42425 0.52452 0.30558 1.44037 146 2PX -0.01088 0.10545 -0.01626 0.01683 -0.05116 147 2PY 0.05842 -0.05474 0.03029 -0.00739 -0.17056 148 2PZ 0.00884 0.06996 0.00819 0.04124 -0.00998 149 3S 0.35037 -1.13065 0.30717 -0.08118 0.43097 150 3PX -0.04534 -0.24737 0.00185 -0.07832 -0.22287 151 3PY -0.02345 0.03283 -0.08895 0.01354 0.12434 152 3PZ -0.07188 -0.16188 -0.04697 -0.08522 -0.35860 153 4XX -0.78788 1.01505 -0.31889 -0.14799 -0.89754 154 4YY -0.73518 0.88808 -0.30622 -0.15987 -1.13782 155 4ZZ -0.78874 1.02420 -0.33847 -0.17043 -0.89944 156 4XY 0.00330 -0.02569 0.00044 -0.02800 0.02929 157 4XZ -0.01769 0.02808 -0.01096 0.00839 -0.00790 158 4YZ -0.00159 -0.03127 -0.00867 -0.04183 -0.00262 159 15 C 1S -0.10984 -0.06737 -0.02814 -0.12631 -0.19471 160 2S 0.69410 0.34228 0.06339 0.55579 0.68182 161 2PX -0.05163 0.09105 -0.03149 -0.00701 -0.09420 162 2PY 0.04700 -0.05467 0.00653 -0.02398 -0.04411 163 2PZ -0.00575 0.10244 -0.00145 0.01745 -0.02713 164 3S 0.24265 0.50294 0.05758 0.67380 1.50156 165 3PX -0.03833 -0.16191 0.10865 0.07524 -0.07942 166 3PY 0.00827 0.15531 0.10772 0.09943 0.70563 167 3PZ -0.03859 -0.19911 0.06619 -0.13902 0.01806 168 4XX -0.38282 -0.31896 -0.05041 -0.39958 -0.61638 169 4YY -0.43427 -0.27922 -0.10402 -0.49253 -0.60844 170 4ZZ -0.33139 -0.22046 -0.01425 -0.40427 -0.55265 171 4XY -0.03507 0.07473 0.01681 0.03159 -0.05341 172 4XZ 0.07371 -0.04732 0.02943 -0.03656 0.13744 173 4YZ 0.00677 0.09570 0.01755 0.00647 -0.01192 174 16 H 1S 0.06241 0.06901 0.03393 0.02808 0.03721 175 2S -0.18259 -0.21815 -0.14876 -0.26669 -0.21484 176 17 H 1S 0.05463 0.05955 0.04201 0.05750 -0.08165 177 2S -0.17646 -0.22827 -0.07722 -0.01622 0.14896 178 18 H 1S 0.06192 0.03232 0.03186 0.04794 -0.07600 179 2S -0.09669 -0.01858 0.01577 -0.11162 -0.07000 180 19 H 1S 0.08720 -0.09944 0.02916 0.04050 -0.06146 181 2S -0.18480 0.14610 -0.12000 -0.09153 0.28226 182 20 H 1S 0.08716 -0.09952 0.02923 0.04012 0.06167 183 2S -0.18672 0.14617 -0.12001 -0.08951 -0.28267 184 21 H 1S 0.06187 0.03228 0.03195 0.04738 0.07644 185 2S -0.09478 -0.01843 0.01540 -0.11241 0.06860 186 22 H 1S 0.06150 0.06897 0.03414 0.02845 -0.03711 187 2S -0.18140 -0.21777 -0.14871 -0.26831 0.21327 188 23 H 1S 0.05435 0.05964 0.04206 0.05694 0.08193 189 2S -0.17711 -0.22842 -0.07688 -0.01495 -0.14830 186 187 188 189 V V V V Eigenvalues -- 4.44856 4.48935 4.64964 4.87450 1 1 C 1S -0.08858 0.00011 -0.00015 -0.00005 2 2S 0.39733 -0.00066 0.00061 0.00006 3 2PX 0.04050 -0.00002 0.00006 0.00008 4 2PY -0.00002 -0.01240 0.02390 -0.07387 5 2PZ -0.00768 0.00004 0.00007 -0.00010 6 3S 0.79277 -0.00145 0.00140 0.00040 7 3PX -0.21512 0.00024 -0.00029 -0.00043 8 3PY -0.00008 -0.15137 0.07407 -0.10258 9 3PZ 0.06629 -0.00020 -0.00021 0.00030 10 4XX -0.33188 0.00048 -0.00056 -0.00007 11 4YY -0.33324 0.00050 -0.00065 -0.00012 12 4ZZ -0.31751 0.00043 -0.00048 -0.00023 13 4XY 0.00003 0.01474 0.01886 0.00686 14 4XZ 0.00224 0.00005 0.00005 -0.00001 15 4YZ 0.00002 -0.00055 0.02226 -0.04358 16 2 C 1S 0.00674 0.17858 -0.24170 0.21150 17 2S 0.16353 -0.98287 0.91724 -0.15184 18 2PX -0.00795 0.01937 0.00526 -0.08686 19 2PY 0.00319 -0.09665 0.10307 -0.04930 20 2PZ -0.01502 0.02671 -0.11066 0.04971 21 3S -0.34898 -1.01718 3.28394 -5.19324 22 3PX 0.09720 0.41247 0.36050 -0.33755 23 3PY -0.12693 0.07925 -1.05996 1.23758 24 3PZ -0.04636 0.34442 0.93746 -1.67622 25 4XX -0.07425 0.72401 -0.85769 0.48359 26 4YY -0.01557 0.85140 -0.97536 0.67546 27 4ZZ -0.02017 0.68790 -0.84008 0.56786 28 4XY 0.01697 0.02054 0.00857 -0.00879 29 4XZ 0.01729 0.07024 0.00948 -0.01505 30 4YZ -0.00882 0.04308 -0.04822 0.04252 31 3 C 1S 0.00590 -0.17811 0.24153 -0.21123 32 2S 0.16703 0.98013 -0.91630 0.15213 33 2PX -0.00835 -0.01937 -0.00516 0.08710 34 2PY -0.00356 -0.09664 0.10304 -0.04899 35 2PZ -0.01522 -0.02688 0.11084 -0.04977 36 3S -0.34275 1.01524 -3.28268 5.19049 37 3PX 0.09407 -0.41290 -0.36027 0.33784 38 3PY 0.12831 0.07978 -1.05893 1.23403 39 3PZ -0.04705 -0.34421 -0.93983 1.67798 40 4XX -0.07719 -0.72188 0.85701 -0.48354 41 4YY -0.01918 -0.84985 0.97491 -0.67515 42 4ZZ -0.02306 -0.68593 0.83921 -0.56687 43 4XY -0.01690 0.02078 0.00861 -0.00891 44 4XZ 0.01679 -0.07020 -0.00940 0.01523 45 4YZ 0.00903 0.04264 -0.04790 0.04239 46 4 H 1S 0.02024 0.00001 0.00001 0.00003 47 2S -0.02662 0.00008 -0.00014 0.00020 48 5 H 1S -0.02602 0.00006 -0.00003 -0.00004 49 2S -0.23873 0.00040 -0.00012 -0.00040 50 6 H 1S 0.03116 0.03380 0.07905 0.01523 51 2S 0.07633 0.31729 0.14378 -0.19356 52 7 H 1S 0.03098 -0.03389 -0.07916 -0.01552 53 2S 0.07535 -0.31697 -0.14449 0.19395 54 8 O 1S 0.02226 0.02118 -0.07039 0.15859 55 2S 0.01362 -0.04398 -0.12983 0.41043 56 2PX 0.00747 -0.03173 0.02758 -0.06404 57 2PY 0.01801 0.02821 -0.03200 0.06993 58 2PZ 0.01785 -0.00968 0.01485 -0.00944 59 3S -0.29868 -0.07456 1.41290 -3.01503 60 3PX -0.05755 -0.15153 -0.21123 0.68372 61 3PY -0.08032 0.00453 0.18139 -0.45772 62 3PZ -0.09269 -0.14388 -0.03782 0.20485 63 4XX 0.09171 0.15302 -0.24657 0.44278 64 4YY 0.09680 0.07877 -0.24777 0.51744 65 4ZZ 0.06770 0.10271 -0.25718 0.55335 66 4XY 0.02018 -0.06399 0.02910 0.03263 67 4XZ 0.02602 0.09090 -0.09137 -0.00218 68 4YZ 0.01571 -0.05795 0.02231 -0.00443 69 9 O 1S 0.02252 -0.02144 0.07053 -0.15852 70 2S 0.01433 0.04370 0.12994 -0.41032 71 2PX 0.00745 0.03177 -0.02760 0.06401 72 2PY -0.01811 0.02832 -0.03197 0.06991 73 2PZ 0.01783 0.00971 -0.01488 0.00953 74 3S -0.30250 0.07816 -1.41477 3.01403 75 3PX -0.05645 0.15159 0.21148 -0.68384 76 3PY 0.08113 0.00363 0.18122 -0.45715 77 3PZ -0.09157 0.14398 0.03814 -0.20547 78 4XX 0.09217 -0.15414 0.24702 -0.44253 79 4YY 0.09769 -0.07942 0.24829 -0.51711 80 4ZZ 0.06846 -0.10371 0.25767 -0.55319 81 4XY -0.02059 -0.06389 0.02890 0.03261 82 4XZ 0.02539 -0.09119 0.09146 0.00226 83 4YZ -0.01594 -0.05789 0.02231 -0.00452 84 10 C 1S 0.16803 -0.21082 -0.29778 -0.02109 85 2S -0.86813 1.00903 1.24026 0.07139 86 2PX -0.01010 0.02441 -0.02136 0.03688 87 2PY -0.02341 -0.03248 -0.02931 0.01347 88 2PZ -0.07707 0.03364 0.10508 -0.09478 89 3S -1.27479 1.69517 2.92487 2.19419 90 3PX 0.00761 -0.11081 0.25108 -0.70051 91 3PY 0.12496 0.16513 0.46026 0.13084 92 3PZ 0.23293 -0.09216 -0.38934 -0.65235 93 4XX 0.64232 -0.75731 -1.00179 -0.04257 94 4YY 0.57667 -0.86762 -1.18679 -0.08422 95 4ZZ 0.75220 -0.74237 -1.07392 -0.10657 96 4XY 0.02889 -0.02901 -0.00101 -0.03458 97 4XZ 0.05167 0.00075 -0.01515 -0.05019 98 4YZ 0.09784 -0.01079 -0.07548 -0.09368 99 11 C 1S 0.16787 0.21024 0.29800 0.02099 100 2S -0.86675 -1.00625 -1.24123 -0.07119 101 2PX -0.01017 -0.02447 0.02144 -0.03677 102 2PY 0.02363 -0.03248 -0.02917 0.01342 103 2PZ -0.07687 -0.03350 -0.10527 0.09492 104 3S -1.27614 -1.69010 -2.92647 -2.19361 105 3PX 0.00846 0.11124 -0.25122 0.69929 106 3PY -0.12548 0.16561 0.45967 0.12899 107 3PZ 0.23346 0.09153 0.39030 0.65244 108 4XX 0.64148 0.75508 1.00262 0.04222 109 4YY 0.57605 0.86577 1.18770 0.08409 110 4ZZ 0.75130 0.73988 1.07469 0.10603 111 4XY -0.02906 -0.02884 -0.00097 -0.03447 112 4XZ 0.05147 -0.00100 0.01519 0.05011 113 4YZ -0.09820 -0.01027 -0.07548 -0.09363 114 12 C 1S -0.31054 0.01820 -0.06361 -0.39726 115 2S 1.68180 -0.21186 0.63713 0.86874 116 2PX 0.01678 -0.06182 0.02294 -0.03900 117 2PY 0.09738 -0.04336 0.02361 0.23815 118 2PZ 0.00159 -0.06097 0.02884 0.00259 119 3S 2.08698 -0.18483 0.58467 5.57598 120 3PX 0.10585 0.23120 -0.07580 0.02156 121 3PY -0.20723 0.16636 -0.01729 -2.17105 122 3PZ 0.09620 0.15205 0.18149 0.16533 123 4XX -1.20580 0.20973 -0.35354 -1.24788 124 4YY -1.19007 0.11419 -0.29850 -1.23866 125 4ZZ -1.30436 0.06319 -0.44447 -1.26318 126 4XY -0.03510 0.04980 0.04076 -0.05440 127 4XZ -0.10775 0.05003 -0.03863 -0.08166 128 4YZ 0.01174 0.09011 0.02074 -0.02977 129 13 C 1S 0.04202 -0.24239 0.03738 0.11015 130 2S -0.20803 1.19123 -0.30005 -0.33634 131 2PX 0.09740 -0.08964 0.01821 0.05848 132 2PY 0.08056 0.11205 -0.02017 0.02646 133 2PZ 0.08299 -0.06560 0.01304 0.07655 134 3S -0.59046 2.23918 -0.13934 -3.99509 135 3PX -0.15447 0.42232 0.08778 -1.25007 136 3PY -0.05473 -0.47993 -0.09270 0.81602 137 3PZ -0.11861 0.33623 0.07153 -1.24567 138 4XX 0.21638 -0.88324 0.17586 0.40006 139 4YY 0.17963 -1.09719 0.25487 0.47258 140 4ZZ 0.22181 -0.90463 0.16803 0.40649 141 4XY 0.10485 -0.05622 0.05234 0.12983 142 4XZ 0.07649 -0.02460 0.04133 0.07593 143 4YZ 0.07618 -0.05289 -0.00115 0.11043 144 14 C 1S 0.04362 0.24196 -0.03734 -0.11030 145 2S -0.21648 -1.18928 0.29989 0.33683 146 2PX 0.09778 0.08923 -0.01809 -0.05855 147 2PY -0.07985 0.11213 -0.02025 0.02667 148 2PZ 0.08320 0.06546 -0.01295 -0.07679 149 3S -0.60074 -2.23620 0.13778 3.99702 150 3PX -0.15534 -0.42177 -0.08814 1.25081 151 3PY 0.05242 -0.47899 -0.09198 0.81302 152 3PZ -0.11902 -0.33633 -0.07168 1.24807 153 4XX 0.22193 0.88140 -0.17559 -0.40043 154 4YY 0.18764 1.09585 -0.25483 -0.47366 155 4ZZ 0.22765 0.90268 -0.16764 -0.40668 156 4XY -0.10537 -0.05569 0.05216 0.12981 157 4XZ 0.07630 0.02418 -0.04110 -0.07568 158 4YZ -0.07655 -0.05237 -0.00137 0.11047 159 15 C 1S -0.30988 -0.01715 0.06296 0.39734 160 2S 1.68081 0.20587 -0.63370 -0.87012 161 2PX 0.01719 0.06181 -0.02312 0.03953 162 2PY -0.09749 -0.04316 0.02355 0.23832 163 2PZ 0.00173 0.06094 -0.02858 -0.00257 164 3S 2.08225 0.17757 -0.58079 -5.57587 165 3PX 0.10505 -0.23122 0.07538 -0.02290 166 3PY 0.20604 0.16609 -0.01739 -2.17210 167 3PZ 0.09638 -0.15282 -0.18191 -0.16817 168 4XX -1.20441 -0.20517 0.35085 1.24904 169 4YY -1.18832 -0.11037 0.29594 1.23900 170 4ZZ -1.30295 -0.05853 0.44193 1.26380 171 4XY 0.03540 0.04979 0.04072 -0.05461 172 4XZ -0.10841 -0.04952 0.03879 0.08138 173 4YZ -0.01110 0.09005 0.02041 -0.02984 174 16 H 1S -0.01873 0.00393 -0.06362 -0.04799 175 2S 0.21793 -0.17560 -0.41146 0.18226 176 17 H 1S -0.01377 0.00442 -0.00312 0.14581 177 2S 0.13810 0.27328 0.14869 0.16916 178 18 H 1S 0.05468 -0.03361 0.00484 0.08317 179 2S -0.30012 -0.04540 -0.07337 0.13391 180 19 H 1S 0.00560 0.07294 -0.00559 -0.04265 181 2S 0.02361 -0.06623 0.11400 -0.30466 182 20 H 1S 0.00514 -0.07279 0.00567 0.04275 183 2S 0.02458 0.06603 -0.11374 0.30481 184 21 H 1S 0.05468 0.03336 -0.00480 -0.08323 185 2S -0.29974 0.04654 0.07237 -0.13463 186 22 H 1S -0.01865 -0.00392 0.06360 0.04791 187 2S 0.21739 0.17443 0.41175 -0.18156 188 23 H 1S -0.01398 -0.00434 0.00313 -0.14579 189 2S 0.13777 -0.27361 -0.14864 -0.16927 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04980 2 2S -0.06512 0.34291 3 2PX -0.01455 0.02588 0.42800 4 2PY 0.00001 -0.00001 0.00000 0.29269 5 2PZ -0.01513 0.02463 -0.04321 -0.00014 0.42492 6 3S -0.14988 0.26011 0.04460 -0.00005 0.05591 7 3PX -0.00857 0.01869 0.15538 0.00000 -0.01403 8 3PY 0.00002 -0.00003 -0.00001 0.07095 -0.00008 9 3PZ -0.01235 0.02303 -0.00828 -0.00007 0.14521 10 4XX -0.01781 0.00026 0.02405 0.00000 -0.00913 11 4YY -0.01312 -0.01025 -0.01563 0.00005 -0.01615 12 4ZZ -0.01764 -0.00043 -0.01019 -0.00005 0.02328 13 4XY 0.00000 0.00000 0.00000 -0.02089 -0.00001 14 4XZ 0.00060 -0.00098 -0.01142 -0.00001 -0.01232 15 4YZ 0.00001 -0.00001 0.00000 -0.02049 -0.00006 16 2 C 1S -0.00315 0.00671 -0.01114 0.00218 -0.00866 17 2S 0.00630 -0.01755 0.02806 -0.00476 0.02120 18 2PX 0.00914 -0.02192 0.02081 -0.03536 0.03427 19 2PY -0.01014 0.03220 -0.01618 -0.02084 -0.02131 20 2PZ 0.00380 -0.01018 0.02269 -0.03818 0.00265 21 3S 0.00668 -0.01114 0.04029 0.01435 0.03384 22 3PX 0.00601 -0.01086 0.01477 -0.02865 0.02617 23 3PY -0.00710 0.01567 -0.00228 -0.02778 -0.00361 24 3PZ 0.00103 0.00198 0.01112 -0.02416 -0.00502 25 4XX -0.00035 0.00108 -0.00362 -0.00023 -0.00250 26 4YY 0.00096 -0.00240 0.00309 -0.00265 0.00291 27 4ZZ -0.00113 0.00264 -0.00370 0.00408 -0.00352 28 4XY 0.00146 -0.00346 0.00387 -0.00847 0.00432 29 4XZ -0.00001 0.00074 -0.00314 0.00028 -0.00326 30 4YZ 0.00168 -0.00394 0.00432 -0.00717 0.00376 31 3 C 1S -0.00316 0.00672 -0.01114 -0.00216 -0.00867 32 2S 0.00630 -0.01757 0.02807 0.00472 0.02123 33 2PX 0.00913 -0.02191 0.02079 0.03527 0.03435 34 2PY 0.01013 -0.03217 0.01613 -0.02094 0.02126 35 2PZ 0.00382 -0.01023 0.02274 0.03813 0.00274 36 3S 0.00670 -0.01118 0.04028 -0.01440 0.03381 37 3PX 0.00601 -0.01085 0.01472 0.02859 0.02621 38 3PY 0.00710 -0.01567 0.00222 -0.02782 0.00354 39 3PZ 0.00105 0.00196 0.01111 0.02412 -0.00500 40 4XX -0.00035 0.00109 -0.00363 0.00023 -0.00250 41 4YY 0.00097 -0.00241 0.00311 0.00267 0.00293 42 4ZZ -0.00114 0.00264 -0.00371 -0.00409 -0.00354 43 4XY -0.00146 0.00346 -0.00387 -0.00847 -0.00434 44 4XZ -0.00001 0.00075 -0.00315 -0.00030 -0.00327 45 4YZ -0.00168 0.00393 -0.00431 -0.00716 -0.00376 46 4 H 1S -0.05970 0.12410 0.27095 0.00002 -0.06529 47 2S -0.01231 0.03558 0.21703 0.00004 -0.07296 48 5 H 1S -0.05992 0.12294 -0.07206 -0.00025 0.26777 49 2S -0.01152 0.03387 -0.08270 -0.00020 0.21792 50 6 H 1S -0.00734 0.02026 -0.01910 0.03008 -0.01931 51 2S -0.00777 0.02245 -0.02695 0.03204 -0.03242 52 7 H 1S -0.00735 0.02026 -0.01913 -0.03005 -0.01938 53 2S -0.00777 0.02247 -0.02701 -0.03198 -0.03250 54 8 O 1S 0.00354 -0.00182 0.01530 0.02796 0.01503 55 2S -0.00655 0.00255 -0.03727 -0.06675 -0.03603 56 2PX -0.02525 0.05128 -0.05319 -0.12289 -0.05836 57 2PY -0.05973 0.13121 -0.13979 -0.21971 -0.14529 58 2PZ -0.02426 0.04948 -0.05341 -0.13963 -0.05285 59 3S 0.02100 -0.05475 -0.02478 -0.03595 -0.02668 60 3PX -0.00731 0.01641 -0.03751 -0.04933 -0.01739 61 3PY -0.03519 0.07585 -0.08015 -0.13378 -0.08595 62 3PZ -0.00648 0.01417 -0.01340 -0.06663 -0.03976 63 4XX 0.00031 -0.00092 0.00985 0.00248 0.00035 64 4YY -0.00711 0.01320 -0.01103 -0.01049 -0.01122 65 4ZZ 0.00032 -0.00063 -0.00020 0.00108 0.00932 66 4XY -0.00305 0.00578 0.00349 -0.00263 -0.00411 67 4XZ -0.00130 0.00170 0.00298 -0.00093 0.00265 68 4YZ -0.00369 0.00688 -0.00515 -0.00523 0.00217 69 9 O 1S 0.00354 -0.00182 0.01529 -0.02800 0.01499 70 2S -0.00656 0.00256 -0.03726 0.06683 -0.03592 71 2PX -0.02524 0.05127 -0.05312 0.12296 -0.05810 72 2PY 0.05979 -0.13137 0.13988 -0.22025 0.14504 73 2PZ -0.02416 0.04927 -0.05314 0.13938 -0.05232 74 3S 0.02100 -0.05476 -0.02477 0.03598 -0.02659 75 3PX -0.00730 0.01640 -0.03747 0.04933 -0.01726 76 3PY 0.03521 -0.07591 0.08017 -0.13406 0.08581 77 3PZ -0.00643 0.01404 -0.01323 0.06650 -0.03949 78 4XX 0.00031 -0.00092 0.00985 -0.00249 0.00035 79 4YY -0.00713 0.01323 -0.01104 0.01052 -0.01120 80 4ZZ 0.00033 -0.00065 -0.00018 -0.00111 0.00931 81 4XY 0.00305 -0.00578 -0.00350 -0.00263 0.00410 82 4XZ -0.00130 0.00169 0.00297 0.00092 0.00265 83 4YZ 0.00367 -0.00686 0.00513 -0.00521 -0.00223 84 10 C 1S -0.00065 0.00156 -0.00189 0.00001 0.00280 85 2S 0.00136 -0.00372 0.00416 0.00041 -0.00422 86 2PX 0.00329 -0.00907 0.00786 0.00187 -0.01833 87 2PY -0.00005 -0.00032 0.00096 0.00004 0.00433 88 2PZ 0.00042 -0.00082 0.00237 0.00246 -0.00494 89 3S 0.00214 -0.00212 0.00323 -0.00567 -0.01749 90 3PX 0.00092 -0.00274 0.00253 0.00022 -0.00967 91 3PY -0.00061 0.00100 -0.00028 -0.00102 0.00548 92 3PZ -0.00087 0.00005 -0.00166 0.00024 0.00070 93 4XX -0.00002 -0.00013 -0.00008 0.00010 -0.00011 94 4YY 0.00007 -0.00026 0.00029 -0.00006 0.00016 95 4ZZ -0.00007 0.00031 -0.00045 -0.00004 0.00026 96 4XY -0.00013 0.00022 -0.00040 -0.00023 0.00062 97 4XZ 0.00031 -0.00060 0.00058 0.00013 -0.00055 98 4YZ 0.00004 -0.00002 0.00003 -0.00015 0.00014 99 11 C 1S -0.00065 0.00156 -0.00189 -0.00001 0.00280 100 2S 0.00136 -0.00372 0.00416 -0.00040 -0.00422 101 2PX 0.00329 -0.00906 0.00786 -0.00183 -0.01833 102 2PY 0.00005 0.00032 -0.00096 0.00006 -0.00432 103 2PZ 0.00042 -0.00083 0.00237 -0.00245 -0.00496 104 3S 0.00215 -0.00211 0.00321 0.00570 -0.01752 105 3PX 0.00093 -0.00274 0.00253 -0.00021 -0.00967 106 3PY 0.00061 -0.00100 0.00027 -0.00102 -0.00547 107 3PZ -0.00086 0.00003 -0.00163 -0.00025 0.00069 108 4XX -0.00002 -0.00013 -0.00008 -0.00010 -0.00011 109 4YY 0.00007 -0.00026 0.00029 0.00006 0.00016 110 4ZZ -0.00007 0.00031 -0.00045 0.00004 0.00025 111 4XY 0.00013 -0.00022 0.00040 -0.00023 -0.00061 112 4XZ 0.00031 -0.00060 0.00058 -0.00013 -0.00055 113 4YZ -0.00004 0.00002 -0.00003 -0.00015 -0.00015 114 12 C 1S 0.00031 -0.00014 0.00106 -0.00029 -0.00089 115 2S 0.00016 0.00012 -0.00104 0.00035 0.00171 116 2PX -0.00231 0.00529 -0.00790 0.00364 -0.00117 117 2PY 0.00028 -0.00125 0.00130 0.00068 0.00103 118 2PZ 0.00028 -0.00036 0.00107 0.00185 0.00274 119 3S -0.00427 0.00569 -0.01578 0.00790 0.01039 120 3PX -0.00077 0.00091 -0.00102 -0.00266 -0.00061 121 3PY 0.00191 -0.00096 0.00453 0.00143 -0.00643 122 3PZ 0.00079 -0.00392 0.00867 -0.00229 0.00420 123 4XX 0.00004 0.00020 0.00021 -0.00035 -0.00101 124 4YY 0.00013 -0.00018 0.00006 0.00002 0.00037 125 4ZZ 0.00003 0.00009 -0.00010 0.00026 0.00014 126 4XY 0.00003 0.00003 -0.00012 -0.00017 0.00014 127 4XZ 0.00016 -0.00059 0.00040 -0.00029 0.00019 128 4YZ 0.00007 -0.00011 0.00005 -0.00002 -0.00016 129 13 C 1S -0.00034 0.00067 -0.00090 0.00109 0.00032 130 2S 0.00050 -0.00179 0.00226 -0.00157 0.00003 131 2PX 0.00186 -0.00526 0.00498 -0.00105 0.00697 132 2PY 0.00057 -0.00021 0.00063 -0.00156 -0.00135 133 2PZ -0.00049 0.00169 -0.00144 -0.00200 -0.00801 134 3S 0.00279 -0.00557 0.01186 -0.00972 -0.00520 135 3PX 0.00244 -0.00497 0.00678 -0.00405 0.00458 136 3PY 0.00033 -0.00172 0.00379 -0.00215 -0.00088 137 3PZ -0.00011 0.00179 -0.00028 -0.00346 -0.00843 138 4XX -0.00014 0.00027 -0.00038 0.00025 -0.00017 139 4YY -0.00001 -0.00017 0.00030 0.00004 0.00010 140 4ZZ -0.00005 0.00000 0.00020 0.00020 0.00011 141 4XY -0.00008 0.00016 -0.00013 -0.00006 -0.00029 142 4XZ 0.00009 -0.00011 0.00023 -0.00024 0.00014 143 4YZ 0.00010 -0.00026 0.00037 -0.00019 0.00024 144 14 C 1S -0.00034 0.00067 -0.00089 -0.00109 0.00031 145 2S 0.00050 -0.00179 0.00226 0.00156 0.00003 146 2PX 0.00186 -0.00524 0.00497 0.00102 0.00697 147 2PY -0.00057 0.00022 -0.00063 -0.00156 0.00135 148 2PZ -0.00048 0.00168 -0.00143 0.00201 -0.00801 149 3S 0.00278 -0.00556 0.01183 0.00972 -0.00514 150 3PX 0.00243 -0.00495 0.00674 0.00402 0.00461 151 3PY -0.00033 0.00171 -0.00378 -0.00215 0.00089 152 3PZ -0.00011 0.00178 -0.00029 0.00348 -0.00841 153 4XX -0.00014 0.00027 -0.00038 -0.00024 -0.00017 154 4YY -0.00001 -0.00017 0.00031 -0.00004 0.00010 155 4ZZ -0.00005 0.00000 0.00020 -0.00020 0.00011 156 4XY 0.00008 -0.00017 0.00014 -0.00006 0.00029 157 4XZ 0.00009 -0.00011 0.00022 0.00024 0.00014 158 4YZ -0.00010 0.00026 -0.00037 -0.00019 -0.00024 159 15 C 1S 0.00031 -0.00014 0.00106 0.00029 -0.00089 160 2S 0.00016 0.00011 -0.00104 -0.00035 0.00172 161 2PX -0.00230 0.00528 -0.00789 -0.00362 -0.00116 162 2PY -0.00028 0.00125 -0.00129 0.00069 -0.00103 163 2PZ 0.00028 -0.00036 0.00106 -0.00186 0.00273 164 3S -0.00426 0.00569 -0.01576 -0.00790 0.01034 165 3PX -0.00078 0.00093 -0.00106 0.00267 -0.00058 166 3PY -0.00192 0.00098 -0.00454 0.00139 0.00639 167 3PZ 0.00078 -0.00391 0.00863 0.00227 0.00421 168 4XX 0.00004 0.00020 0.00021 0.00035 -0.00101 169 4YY 0.00013 -0.00018 0.00006 -0.00002 0.00037 170 4ZZ 0.00003 0.00009 -0.00010 -0.00026 0.00014 171 4XY -0.00003 -0.00003 0.00012 -0.00017 -0.00013 172 4XZ 0.00016 -0.00059 0.00040 0.00029 0.00018 173 4YZ -0.00007 0.00011 -0.00005 -0.00002 0.00016 174 16 H 1S 0.00189 -0.00551 0.00398 0.00121 -0.00843 175 2S 0.00272 -0.00662 0.00749 0.00479 -0.00090 176 17 H 1S -0.00112 0.00309 -0.00253 -0.00028 0.00309 177 2S -0.00173 0.00488 -0.00484 -0.00067 0.00345 178 18 H 1S 0.00003 -0.00057 -0.00048 0.00079 0.00234 179 2S 0.00032 -0.00251 0.00236 -0.00312 0.00528 180 19 H 1S 0.00003 0.00031 -0.00016 0.00010 0.00118 181 2S -0.00020 0.00145 -0.00178 0.00108 0.00026 182 20 H 1S 0.00003 0.00031 -0.00016 -0.00010 0.00118 183 2S -0.00020 0.00145 -0.00178 -0.00108 0.00027 184 21 H 1S 0.00003 -0.00057 -0.00048 -0.00079 0.00233 185 2S 0.00032 -0.00250 0.00236 0.00310 0.00526 186 22 H 1S 0.00189 -0.00551 0.00398 -0.00120 -0.00843 187 2S 0.00272 -0.00660 0.00748 -0.00478 -0.00091 188 23 H 1S -0.00112 0.00309 -0.00252 0.00028 0.00309 189 2S -0.00173 0.00488 -0.00482 0.00067 0.00346 6 7 8 9 10 6 3S 0.23348 7 3PX 0.01607 0.06206 8 3PY -0.00002 0.00000 0.02606 9 3PZ 0.02152 -0.00376 -0.00004 0.06494 10 4XX 0.00239 0.00680 0.00000 0.00047 0.00335 11 4YY -0.01289 -0.00513 0.00001 -0.00463 -0.00124 12 4ZZ 0.00320 -0.00204 -0.00001 0.00358 -0.00166 13 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 14 4XZ -0.00369 -0.00378 0.00000 -0.00399 -0.00011 15 4YZ -0.00002 0.00000 -0.00288 -0.00001 0.00000 16 2 C 1S 0.00987 -0.00779 0.00140 -0.00626 -0.00162 17 2S -0.01224 0.01317 -0.00394 0.01178 0.00400 18 2PX -0.04433 0.01209 -0.03160 0.03278 0.00735 19 2PY 0.05398 -0.01702 -0.00039 -0.02176 0.00166 20 2PZ -0.00795 0.01127 -0.03293 -0.00874 0.00610 21 3S 0.00701 0.01714 0.00616 0.00195 0.00033 22 3PX -0.01790 0.00545 -0.00962 0.02104 0.00299 23 3PY 0.02482 -0.00313 -0.00231 -0.01080 -0.00047 24 3PZ 0.01203 0.00395 -0.00878 -0.01368 0.00146 25 4XX -0.00051 0.00005 -0.00246 -0.00320 -0.00073 26 4YY -0.00181 0.00127 0.00102 0.00131 -0.00007 27 4ZZ 0.00211 -0.00287 0.00153 0.00096 0.00058 28 4XY -0.00258 0.00192 -0.00349 0.00042 -0.00016 29 4XZ -0.00120 -0.00119 -0.00166 0.00022 0.00060 30 4YZ -0.00487 0.00177 -0.00356 0.00289 0.00033 31 3 C 1S 0.00989 -0.00779 -0.00138 -0.00627 -0.00162 32 2S -0.01227 0.01318 0.00392 0.01182 0.00400 33 2PX -0.04433 0.01209 0.03150 0.03282 0.00734 34 2PY -0.05396 0.01700 -0.00049 0.02177 -0.00167 35 2PZ -0.00803 0.01132 0.03295 -0.00865 0.00611 36 3S 0.00695 0.01714 -0.00615 0.00196 0.00033 37 3PX -0.01789 0.00542 0.00955 0.02105 0.00298 38 3PY -0.02482 0.00311 -0.00235 0.01079 0.00046 39 3PZ 0.01202 0.00397 0.00881 -0.01369 0.00145 40 4XX -0.00050 0.00005 0.00246 -0.00320 -0.00073 41 4YY -0.00182 0.00128 -0.00101 0.00132 -0.00007 42 4ZZ 0.00211 -0.00288 -0.00153 0.00095 0.00058 43 4XY 0.00259 -0.00192 -0.00350 -0.00043 0.00016 44 4XZ -0.00119 -0.00119 0.00166 0.00021 0.00060 45 4YZ 0.00486 -0.00177 -0.00356 -0.00290 -0.00034 46 4 H 1S 0.10661 0.09599 -0.00002 -0.00319 0.02033 47 2S 0.03009 0.06959 -0.00001 0.00207 0.02111 48 5 H 1S 0.11639 -0.01750 -0.00008 0.08285 -0.01122 49 2S 0.04306 -0.01691 -0.00005 0.04492 -0.01622 50 6 H 1S 0.02998 -0.01340 0.02407 -0.00660 -0.00057 51 2S 0.02715 -0.01775 0.02345 -0.00693 0.00091 52 7 H 1S 0.02999 -0.01340 -0.02407 -0.00667 -0.00057 53 2S 0.02717 -0.01776 -0.02344 -0.00701 0.00090 54 8 O 1S 0.02924 -0.00403 0.00234 -0.00333 0.00248 55 2S -0.07391 0.00862 -0.00203 0.00685 -0.00539 56 2PX 0.03116 0.00235 -0.04745 -0.06075 -0.02408 57 2PY 0.09638 -0.05243 -0.01927 -0.05205 0.00103 58 2PZ 0.02275 -0.04084 -0.06256 0.03529 0.00835 59 3S -0.13767 0.01707 0.00627 0.01927 -0.00774 60 3PX 0.00868 0.00188 -0.02066 -0.03709 -0.01644 61 3PY 0.05609 -0.03030 -0.00867 -0.03010 0.00130 62 3PZ -0.00197 -0.02005 -0.03359 0.02602 0.00819 63 4XX 0.00126 0.00281 0.00039 0.00025 0.00094 64 4YY 0.00986 -0.00395 -0.00111 -0.00408 -0.00003 65 4ZZ 0.00119 -0.00003 -0.00050 0.00221 -0.00048 66 4XY 0.00446 0.00213 -0.00188 -0.00299 -0.00079 67 4XZ 0.00062 0.00170 0.00024 0.00123 0.00011 68 4YZ 0.00523 -0.00268 -0.00254 0.00262 0.00001 69 9 O 1S 0.02924 -0.00403 -0.00234 -0.00333 0.00248 70 2S -0.07391 0.00863 0.00203 0.00686 -0.00540 71 2PX 0.03116 0.00240 0.04757 -0.06068 -0.02408 72 2PY -0.09646 0.05249 -0.01948 0.05198 -0.00103 73 2PZ 0.02262 -0.04077 0.06250 0.03554 0.00834 74 3S -0.13768 0.01708 -0.00630 0.01927 -0.00775 75 3PX 0.00867 0.00191 0.02073 -0.03706 -0.01644 76 3PY -0.05611 0.03033 -0.00878 0.03006 -0.00130 77 3PZ -0.00205 -0.02001 0.03355 0.02618 0.00819 78 4XX 0.00126 0.00281 -0.00040 0.00025 0.00094 79 4YY 0.00988 -0.00396 0.00112 -0.00407 -0.00003 80 4ZZ 0.00117 -0.00003 0.00049 0.00220 -0.00048 81 4XY -0.00446 -0.00214 -0.00188 0.00298 0.00079 82 4XZ 0.00061 0.00170 -0.00025 0.00123 0.00011 83 4YZ -0.00522 0.00267 -0.00254 -0.00264 -0.00001 84 10 C 1S 0.00356 0.00052 0.00086 0.00190 -0.00032 85 2S -0.00478 -0.00168 -0.00110 -0.00207 0.00025 86 2PX -0.01117 -0.00735 -0.00493 -0.01919 0.00064 87 2PY 0.00020 -0.00475 0.00070 0.00416 0.00036 88 2PZ -0.00240 0.00092 0.00068 -0.00708 0.00001 89 3S -0.00294 -0.00221 -0.00041 -0.00572 0.00117 90 3PX -0.00371 -0.00300 0.00016 -0.01055 -0.00002 91 3PY 0.00052 -0.00296 -0.00062 0.00459 0.00041 92 3PZ 0.00041 0.00091 0.00171 -0.00643 -0.00132 93 4XX -0.00031 -0.00023 -0.00022 -0.00043 0.00004 94 4YY -0.00036 -0.00004 -0.00001 0.00024 0.00000 95 4ZZ 0.00070 0.00034 0.00011 -0.00014 -0.00014 96 4XY 0.00022 -0.00002 0.00030 0.00032 -0.00004 97 4XZ -0.00098 -0.00021 -0.00028 -0.00007 0.00008 98 4YZ -0.00007 -0.00001 -0.00003 0.00027 0.00003 99 11 C 1S 0.00356 0.00052 -0.00086 0.00189 -0.00032 100 2S -0.00478 -0.00167 0.00110 -0.00206 0.00025 101 2PX -0.01117 -0.00735 0.00497 -0.01918 0.00064 102 2PY -0.00019 0.00476 0.00071 -0.00414 -0.00036 103 2PZ -0.00240 0.00092 -0.00066 -0.00711 0.00001 104 3S -0.00294 -0.00224 0.00042 -0.00571 0.00118 105 3PX -0.00371 -0.00299 -0.00014 -0.01056 -0.00002 106 3PY -0.00052 0.00296 -0.00060 -0.00458 -0.00041 107 3PZ 0.00039 0.00093 -0.00170 -0.00646 -0.00132 108 4XX -0.00031 -0.00023 0.00022 -0.00043 0.00004 109 4YY -0.00036 -0.00004 0.00001 0.00024 0.00000 110 4ZZ 0.00070 0.00033 -0.00011 -0.00014 -0.00014 111 4XY -0.00022 0.00002 0.00030 -0.00032 0.00004 112 4XZ -0.00098 -0.00021 0.00028 -0.00007 0.00008 113 4YZ 0.00006 0.00000 -0.00003 -0.00027 -0.00003 114 12 C 1S -0.00167 0.00070 0.00010 -0.00012 0.00047 115 2S -0.00067 0.00066 -0.00080 0.00144 -0.00028 116 2PX 0.01411 -0.00055 -0.00117 -0.01063 -0.00261 117 2PY -0.00313 -0.00011 -0.00035 0.00170 0.00032 118 2PZ -0.00050 0.00162 0.00114 0.00865 0.00062 119 3S 0.00770 -0.00048 -0.00406 -0.00687 -0.00399 120 3PX 0.00507 0.00104 -0.00168 -0.00524 -0.00129 121 3PY -0.00321 -0.00156 0.00206 0.00534 0.00246 122 3PZ -0.00671 0.00252 0.00054 0.00993 0.00156 123 4XX 0.00069 -0.00030 0.00023 -0.00113 0.00006 124 4YY -0.00020 -0.00012 -0.00009 0.00041 0.00002 125 4ZZ -0.00002 0.00010 0.00009 0.00050 0.00004 126 4XY -0.00016 -0.00009 -0.00006 0.00026 0.00004 127 4XZ -0.00113 0.00002 -0.00014 0.00024 0.00007 128 4YZ -0.00013 0.00009 0.00004 -0.00028 -0.00002 129 13 C 1S 0.00165 0.00030 0.00028 -0.00027 -0.00023 130 2S -0.00332 -0.00055 -0.00057 0.00123 0.00067 131 2PX -0.01105 0.00235 -0.00143 0.01152 0.00161 132 2PY -0.00436 0.00139 -0.00024 -0.00190 0.00012 133 2PZ 0.00236 -0.00356 0.00168 -0.00959 -0.00048 134 3S -0.00762 0.00087 0.00170 0.00310 0.00206 135 3PX -0.00957 0.00232 -0.00069 0.01176 0.00194 136 3PY -0.00351 0.00135 -0.00043 -0.00035 0.00033 137 3PZ 0.00354 -0.00239 0.00244 -0.00790 -0.00015 138 4XX 0.00052 0.00000 -0.00004 -0.00058 -0.00011 139 4YY -0.00031 -0.00001 -0.00003 0.00029 0.00009 140 4ZZ -0.00026 0.00012 0.00002 0.00067 0.00013 141 4XY 0.00027 -0.00013 -0.00009 -0.00046 -0.00005 142 4XZ -0.00021 0.00011 -0.00008 0.00021 0.00004 143 4YZ -0.00048 0.00014 0.00011 0.00057 0.00009 144 14 C 1S 0.00165 0.00030 -0.00028 -0.00027 -0.00023 145 2S -0.00331 -0.00055 0.00056 0.00123 0.00067 146 2PX -0.01100 0.00236 0.00139 0.01150 0.00161 147 2PY 0.00436 -0.00138 -0.00024 0.00191 -0.00012 148 2PZ 0.00234 -0.00356 -0.00165 -0.00959 -0.00048 149 3S -0.00760 0.00089 -0.00171 0.00305 0.00205 150 3PX -0.00952 0.00233 0.00066 0.01172 0.00193 151 3PY 0.00351 -0.00133 -0.00043 0.00034 -0.00033 152 3PZ 0.00352 -0.00239 -0.00241 -0.00790 -0.00016 153 4XX 0.00052 0.00000 0.00004 -0.00057 -0.00011 154 4YY -0.00031 -0.00001 0.00003 0.00029 0.00009 155 4ZZ -0.00026 0.00012 -0.00003 0.00067 0.00013 156 4XY -0.00027 0.00013 -0.00009 0.00047 0.00005 157 4XZ -0.00021 0.00011 0.00008 0.00021 0.00004 158 4YZ 0.00048 -0.00014 0.00011 -0.00057 -0.00009 159 15 C 1S -0.00167 0.00070 -0.00010 -0.00013 0.00047 160 2S -0.00067 0.00067 0.00080 0.00145 -0.00028 161 2PX 0.01412 -0.00053 0.00121 -0.01061 -0.00260 162 2PY 0.00313 0.00011 -0.00034 -0.00170 -0.00032 163 2PZ -0.00051 0.00160 -0.00116 0.00865 0.00062 164 3S 0.00771 -0.00050 0.00407 -0.00683 -0.00397 165 3PX 0.00512 0.00104 0.00170 -0.00526 -0.00129 166 3PY 0.00323 0.00154 0.00207 -0.00532 -0.00246 167 3PZ -0.00671 0.00250 -0.00056 0.00991 0.00156 168 4XX 0.00069 -0.00030 -0.00023 -0.00113 0.00006 169 4YY -0.00020 -0.00012 0.00008 0.00041 0.00002 170 4ZZ -0.00002 0.00010 -0.00009 0.00050 0.00004 171 4XY 0.00016 0.00009 -0.00006 -0.00026 -0.00004 172 4XZ -0.00112 0.00002 0.00014 0.00024 0.00007 173 4YZ 0.00013 -0.00009 0.00004 0.00028 0.00002 174 16 H 1S -0.00813 -0.00445 -0.00431 -0.00992 0.00060 175 2S -0.01073 -0.00291 -0.00730 0.00070 0.00161 176 17 H 1S 0.00385 0.00343 -0.00247 0.00142 -0.00055 177 2S 0.00721 0.00265 -0.00303 -0.00121 -0.00102 178 18 H 1S -0.00148 -0.00031 -0.00086 0.00146 -0.00016 179 2S -0.00319 0.00078 -0.00100 0.00219 -0.00032 180 19 H 1S 0.00014 0.00114 -0.00068 0.00049 -0.00009 181 2S 0.00175 0.00061 -0.00008 0.00033 -0.00015 182 20 H 1S 0.00014 0.00114 0.00068 0.00049 -0.00009 183 2S 0.00175 0.00061 0.00008 0.00033 -0.00015 184 21 H 1S -0.00147 -0.00031 0.00086 0.00146 -0.00016 185 2S -0.00318 0.00077 0.00099 0.00219 -0.00032 186 22 H 1S -0.00813 -0.00445 0.00432 -0.00991 0.00060 187 2S -0.01071 -0.00292 0.00729 0.00070 0.00160 188 23 H 1S 0.00385 0.00343 0.00247 0.00143 -0.00055 189 2S 0.00721 0.00267 0.00304 -0.00120 -0.00102 11 12 13 14 15 11 4YY 0.00343 12 4ZZ -0.00138 0.00350 13 4XY 0.00000 0.00000 0.00248 14 4XZ 0.00051 -0.00014 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00102 0.00000 0.00274 16 2 C 1S 0.00217 -0.00094 0.00103 -0.00004 0.00000 17 2S -0.00464 0.00176 -0.00239 0.00046 0.00011 18 2PX -0.00888 0.00478 -0.00016 0.00443 -0.00420 19 2PY -0.00517 0.00206 0.00067 -0.00026 0.00249 20 2PZ -0.00719 0.00340 -0.00422 0.00260 0.00144 21 3S -0.00421 0.00360 -0.00110 -0.00244 -0.00006 22 3PX -0.00355 0.00141 0.00345 0.00084 -0.00061 23 3PY -0.00211 0.00190 0.00191 -0.00049 0.00298 24 3PZ -0.00333 0.00199 0.00079 0.00028 0.00240 25 4XX -0.00023 0.00112 0.00018 0.00044 -0.00103 26 4YY 0.00019 -0.00013 0.00054 -0.00030 0.00052 27 4ZZ 0.00040 -0.00110 -0.00069 0.00005 0.00028 28 4XY -0.00003 0.00034 0.00038 -0.00031 0.00013 29 4XZ -0.00024 -0.00016 -0.00063 0.00052 -0.00021 30 4YZ 0.00008 -0.00022 -0.00005 -0.00015 0.00040 31 3 C 1S 0.00217 -0.00094 -0.00103 -0.00005 0.00001 32 2S -0.00464 0.00176 0.00239 0.00046 -0.00012 33 2PX -0.00889 0.00480 0.00014 0.00444 0.00417 34 2PY 0.00518 -0.00206 0.00067 0.00026 0.00251 35 2PZ -0.00718 0.00339 0.00422 0.00261 -0.00146 36 3S -0.00421 0.00361 0.00110 -0.00243 0.00005 37 3PX -0.00355 0.00142 -0.00345 0.00084 0.00060 38 3PY 0.00211 -0.00189 0.00191 0.00050 0.00299 39 3PZ -0.00332 0.00199 -0.00079 0.00028 -0.00241 40 4XX -0.00023 0.00112 -0.00018 0.00044 0.00103 41 4YY 0.00019 -0.00013 -0.00054 -0.00030 -0.00052 42 4ZZ 0.00040 -0.00110 0.00069 0.00005 -0.00027 43 4XY 0.00003 -0.00034 0.00038 0.00031 0.00013 44 4XZ -0.00024 -0.00016 0.00063 0.00052 0.00022 45 4YZ -0.00008 0.00022 -0.00005 0.00015 0.00040 46 4 H 1S -0.01191 -0.01176 0.00000 -0.00524 0.00000 47 2S -0.00689 -0.01530 0.00000 -0.00339 0.00001 48 5 H 1S -0.01262 0.02042 0.00001 -0.00574 -0.00004 49 2S -0.00902 0.02417 0.00001 -0.00382 -0.00004 50 6 H 1S 0.00081 -0.00195 -0.00002 -0.00069 0.00063 51 2S 0.00129 -0.00371 0.00014 0.00044 0.00038 52 7 H 1S 0.00081 -0.00195 0.00002 -0.00069 -0.00062 53 2S 0.00129 -0.00370 -0.00015 0.00044 -0.00037 54 8 O 1S -0.00615 0.00216 -0.00391 -0.00149 -0.00458 55 2S 0.01469 -0.00416 0.00924 0.00369 0.01107 56 2PX 0.01376 0.00782 -0.00687 -0.00133 0.01704 57 2PY -0.00409 0.00114 0.01983 0.01288 0.02150 58 2PZ 0.01597 -0.02693 0.01750 -0.00132 -0.00882 59 3S 0.02321 -0.00866 0.00751 0.00156 0.00929 60 3PX 0.00748 0.00799 -0.00700 -0.00097 0.01035 61 3PY -0.00303 0.00071 0.01252 0.00777 0.01359 62 3PZ 0.00989 -0.01914 0.01069 -0.00087 -0.00783 63 4XX -0.00058 -0.00039 0.00007 -0.00035 -0.00048 64 4YY -0.00031 0.00013 0.00082 0.00098 0.00102 65 4ZZ -0.00042 0.00081 -0.00036 -0.00037 -0.00007 66 4XY 0.00053 0.00004 -0.00052 -0.00029 0.00044 67 4XZ -0.00031 0.00027 0.00012 -0.00004 0.00032 68 4YZ 0.00060 -0.00083 0.00065 -0.00020 -0.00038 69 9 O 1S -0.00616 0.00217 0.00392 -0.00149 0.00457 70 2S 0.01473 -0.00419 -0.00925 0.00367 -0.01103 71 2PX 0.01380 0.00778 0.00689 -0.00132 -0.01702 72 2PY 0.00400 -0.00103 0.01988 -0.01284 0.02150 73 2PZ 0.01596 -0.02692 -0.01747 -0.00137 0.00896 74 3S 0.02323 -0.00868 -0.00751 0.00154 -0.00923 75 3PX 0.00751 0.00796 0.00701 -0.00096 -0.01035 76 3PY 0.00298 -0.00065 0.01255 -0.00775 0.01359 77 3PZ 0.00988 -0.01913 -0.01067 -0.00090 0.00792 78 4XX -0.00058 -0.00039 -0.00007 -0.00035 0.00048 79 4YY -0.00031 0.00013 -0.00082 0.00098 -0.00102 80 4ZZ -0.00043 0.00081 0.00037 -0.00037 0.00007 81 4XY -0.00054 -0.00004 -0.00053 0.00029 0.00044 82 4XZ -0.00031 0.00027 -0.00012 -0.00004 -0.00032 83 4YZ -0.00060 0.00083 0.00065 0.00020 -0.00038 84 10 C 1S -0.00006 0.00026 0.00015 0.00001 -0.00031 85 2S 0.00027 -0.00041 -0.00060 -0.00004 0.00062 86 2PX 0.00022 -0.00038 -0.00009 -0.00050 0.00027 87 2PY 0.00026 -0.00035 0.00014 0.00006 -0.00019 88 2PZ -0.00012 -0.00005 0.00029 0.00002 -0.00046 89 3S -0.00037 -0.00067 -0.00087 0.00078 0.00190 90 3PX -0.00007 0.00030 -0.00002 -0.00006 0.00109 91 3PY 0.00036 -0.00069 0.00095 -0.00017 -0.00100 92 3PZ -0.00059 0.00184 -0.00079 0.00014 0.00153 93 4XX -0.00002 -0.00001 0.00006 -0.00002 -0.00005 94 4YY 0.00003 -0.00002 0.00003 0.00000 -0.00004 95 4ZZ -0.00003 0.00014 -0.00009 0.00001 0.00005 96 4XY -0.00002 0.00004 0.00003 0.00000 -0.00003 97 4XZ 0.00005 -0.00010 0.00001 -0.00002 -0.00002 98 4YZ 0.00002 -0.00005 -0.00001 0.00000 0.00002 99 11 C 1S -0.00006 0.00026 -0.00015 0.00001 0.00031 100 2S 0.00027 -0.00041 0.00060 -0.00004 -0.00062 101 2PX 0.00022 -0.00038 0.00009 -0.00050 -0.00027 102 2PY -0.00026 0.00035 0.00014 -0.00006 -0.00019 103 2PZ -0.00012 -0.00005 -0.00029 0.00002 0.00046 104 3S -0.00037 -0.00069 0.00087 0.00079 -0.00189 105 3PX -0.00006 0.00030 0.00002 -0.00006 -0.00109 106 3PY -0.00036 0.00068 0.00095 0.00017 -0.00100 107 3PZ -0.00059 0.00184 0.00079 0.00014 -0.00153 108 4XX -0.00002 -0.00001 -0.00006 -0.00002 0.00005 109 4YY 0.00003 -0.00002 -0.00003 0.00000 0.00004 110 4ZZ -0.00003 0.00014 0.00009 0.00001 -0.00005 111 4XY 0.00002 -0.00004 0.00003 0.00000 -0.00003 112 4XZ 0.00005 -0.00010 -0.00001 -0.00002 0.00002 113 4YZ -0.00002 0.00005 -0.00001 0.00000 0.00002 114 12 C 1S 0.00012 -0.00034 -0.00036 -0.00011 0.00050 115 2S -0.00013 0.00032 0.00075 0.00015 -0.00078 116 2PX -0.00034 0.00260 0.00234 0.00004 -0.00242 117 2PY 0.00024 -0.00051 -0.00068 0.00016 0.00047 118 2PZ 0.00036 -0.00089 -0.00100 -0.00005 0.00097 119 3S -0.00117 0.00504 0.00072 0.00051 -0.00384 120 3PX 0.00005 0.00109 0.00172 -0.00013 -0.00104 121 3PY 0.00051 -0.00302 -0.00061 0.00009 0.00135 122 3PZ 0.00071 -0.00210 -0.00133 -0.00040 0.00158 123 4XX -0.00003 -0.00004 -0.00015 -0.00006 0.00024 124 4YY 0.00002 -0.00004 0.00002 0.00002 -0.00002 125 4ZZ 0.00002 -0.00008 0.00010 0.00001 -0.00009 126 4XY -0.00003 -0.00001 0.00001 0.00002 0.00000 127 4XZ -0.00003 0.00000 0.00004 0.00002 -0.00009 128 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00001 129 13 C 1S 0.00009 0.00007 0.00002 -0.00002 -0.00011 130 2S -0.00031 -0.00029 -0.00031 0.00015 0.00011 131 2PX -0.00023 -0.00127 0.00120 0.00061 -0.00132 132 2PY -0.00001 0.00012 -0.00028 -0.00025 0.00029 133 2PZ 0.00004 0.00031 -0.00135 -0.00047 0.00149 134 3S 0.00078 -0.00282 0.00118 -0.00047 0.00190 135 3PX 0.00019 -0.00203 0.00160 0.00030 -0.00040 136 3PY 0.00022 -0.00041 -0.00109 -0.00028 0.00074 137 3PZ 0.00015 -0.00013 -0.00084 -0.00039 0.00206 138 4XX 0.00000 0.00010 0.00006 -0.00001 -0.00009 139 4YY -0.00002 -0.00006 -0.00004 0.00002 0.00003 140 4ZZ 0.00000 -0.00011 -0.00008 0.00001 0.00004 141 4XY 0.00001 0.00004 0.00006 -0.00002 -0.00007 142 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 143 4YZ 0.00002 -0.00009 -0.00010 0.00001 0.00012 144 14 C 1S 0.00009 0.00007 -0.00002 -0.00002 0.00011 145 2S -0.00031 -0.00029 0.00031 0.00015 -0.00011 146 2PX -0.00024 -0.00126 -0.00120 0.00061 0.00132 147 2PY 0.00000 -0.00012 -0.00028 0.00025 0.00029 148 2PZ 0.00004 0.00030 0.00135 -0.00047 -0.00148 149 3S 0.00078 -0.00280 -0.00118 -0.00047 -0.00189 150 3PX 0.00019 -0.00201 -0.00160 0.00030 0.00041 151 3PY -0.00022 0.00042 -0.00109 0.00027 0.00074 152 3PZ 0.00015 -0.00013 0.00083 -0.00039 -0.00205 153 4XX 0.00000 0.00010 -0.00006 -0.00001 0.00009 154 4YY -0.00002 -0.00006 0.00004 0.00002 -0.00003 155 4ZZ 0.00000 -0.00011 0.00008 0.00001 -0.00004 156 4XY -0.00001 -0.00004 0.00006 0.00002 -0.00007 157 4XZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 158 4YZ -0.00002 0.00010 -0.00010 -0.00001 0.00012 159 15 C 1S 0.00012 -0.00034 0.00036 -0.00011 -0.00050 160 2S -0.00014 0.00032 -0.00074 0.00015 0.00078 161 2PX -0.00035 0.00261 -0.00234 0.00004 0.00242 162 2PY -0.00024 0.00051 -0.00068 -0.00016 0.00047 163 2PZ 0.00036 -0.00089 0.00100 -0.00005 -0.00097 164 3S -0.00117 0.00502 -0.00072 0.00051 0.00381 165 3PX 0.00005 0.00110 -0.00172 -0.00014 0.00104 166 3PY -0.00051 0.00301 -0.00061 -0.00009 0.00135 167 3PZ 0.00071 -0.00210 0.00133 -0.00040 -0.00158 168 4XX -0.00003 -0.00004 0.00015 -0.00006 -0.00024 169 4YY 0.00002 -0.00004 -0.00002 0.00002 0.00002 170 4ZZ 0.00002 -0.00008 -0.00010 0.00001 0.00009 171 4XY 0.00003 0.00001 0.00001 -0.00002 0.00000 172 4XZ -0.00003 0.00000 -0.00004 0.00002 0.00009 173 4YZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 174 16 H 1S 0.00010 -0.00050 0.00027 -0.00039 -0.00016 175 2S 0.00113 -0.00257 0.00147 -0.00094 -0.00313 176 17 H 1S -0.00024 0.00047 0.00017 0.00018 -0.00005 177 2S -0.00017 0.00083 -0.00030 0.00000 0.00052 178 18 H 1S 0.00008 0.00006 0.00003 0.00021 -0.00029 179 2S 0.00021 0.00022 -0.00011 0.00000 0.00036 180 19 H 1S -0.00008 0.00028 0.00019 -0.00003 -0.00017 181 2S -0.00005 0.00025 0.00050 -0.00001 -0.00019 182 20 H 1S -0.00008 0.00028 -0.00019 -0.00003 0.00017 183 2S -0.00005 0.00025 -0.00050 -0.00001 0.00019 184 21 H 1S 0.00008 0.00006 -0.00003 0.00021 0.00029 185 2S 0.00021 0.00021 0.00011 0.00000 -0.00036 186 22 H 1S 0.00010 -0.00049 -0.00027 -0.00039 0.00016 187 2S 0.00112 -0.00256 -0.00147 -0.00094 0.00314 188 23 H 1S -0.00024 0.00047 -0.00017 0.00018 0.00005 189 2S -0.00017 0.00082 0.00030 0.00000 -0.00052 16 17 18 19 20 16 2 C 1S 2.05255 17 2S -0.06338 0.33286 18 2PX 0.01204 -0.01863 0.34619 19 2PY 0.00504 -0.01298 -0.04012 0.43072 20 2PZ 0.01510 -0.02720 -0.02229 -0.02888 0.37877 21 3S -0.17209 0.27255 -0.09845 0.01745 -0.02407 22 3PX 0.01880 -0.03669 0.16689 -0.03754 -0.08372 23 3PY 0.00734 -0.00393 -0.05098 0.12295 0.01634 24 3PZ 0.00253 -0.01644 -0.08141 0.01235 0.16312 25 4XX -0.01177 -0.01308 0.01164 0.00699 0.01133 26 4YY -0.01725 -0.00101 -0.00625 -0.01259 -0.00559 27 4ZZ -0.01570 -0.00411 -0.00182 0.01309 -0.00482 28 4XY 0.00020 -0.00034 0.00111 0.00496 0.01132 29 4XZ -0.00344 0.00808 0.01111 0.00915 0.00705 30 4YZ 0.00424 -0.00860 0.01261 -0.00773 0.00936 31 3 C 1S 0.01947 -0.04084 0.01337 0.08017 -0.01079 32 2S -0.04084 0.07591 -0.02558 -0.16587 0.01959 33 2PX 0.01346 -0.02575 0.16094 -0.01931 -0.09936 34 2PY -0.08011 0.16575 0.01959 -0.32465 -0.03428 35 2PZ -0.01101 0.02003 -0.09939 0.03345 0.11879 36 3S 0.00180 0.02807 -0.06612 -0.12957 0.07383 37 3PX 0.00347 -0.00374 0.09439 -0.01933 -0.05074 38 3PY -0.00102 0.01879 0.02437 -0.10076 -0.02199 39 3PZ -0.00663 0.01824 -0.06396 0.03838 0.08168 40 4XX 0.00324 -0.00759 -0.00049 0.01313 -0.00038 41 4YY -0.00653 0.01193 0.00093 -0.00798 0.00072 42 4ZZ 0.00346 -0.00794 0.00232 0.01007 -0.00376 43 4XY 0.00007 -0.00038 0.01259 -0.00562 -0.00420 44 4XZ 0.00133 -0.00307 0.00018 0.00448 -0.00034 45 4YZ 0.00080 -0.00168 -0.00512 -0.00042 0.01435 46 4 H 1S -0.00480 0.01264 0.02128 0.00578 0.01275 47 2S -0.00435 0.01308 0.04177 -0.00555 0.00476 48 5 H 1S -0.00290 0.00541 0.00914 0.00536 0.00814 49 2S -0.00329 0.00507 -0.00170 0.00256 0.02481 50 6 H 1S -0.06819 0.13564 -0.06556 0.16934 -0.19071 51 2S -0.02048 0.04650 -0.03945 0.13854 -0.15448 52 7 H 1S 0.01654 -0.03649 0.00830 0.04033 0.00086 53 2S 0.02041 -0.04064 0.02369 0.06423 0.00822 54 8 O 1S -0.00177 0.00495 0.00446 -0.00163 0.00858 55 2S 0.00716 -0.01548 -0.01397 0.01729 -0.01588 56 2PX -0.01257 0.02731 -0.07079 -0.03235 0.04707 57 2PY 0.02271 -0.05457 -0.02761 0.05841 -0.01336 58 2PZ 0.00203 -0.00199 0.04872 -0.05113 -0.05775 59 3S -0.00338 -0.00398 -0.01645 -0.03053 -0.06698 60 3PX -0.00942 0.02049 -0.05946 -0.01731 0.04759 61 3PY 0.01409 -0.03727 -0.01917 0.04002 -0.01429 62 3PZ 0.00238 -0.00396 0.04774 -0.04105 -0.05151 63 4XX 0.00027 0.00014 -0.00368 0.00415 0.00503 64 4YY 0.00139 -0.00233 -0.00091 0.00258 0.00126 65 4ZZ 0.00102 -0.00121 0.00256 0.00251 -0.00056 66 4XY 0.00070 -0.00154 -0.00303 0.00608 0.00086 67 4XZ -0.00006 0.00020 0.00117 -0.00135 0.00027 68 4YZ 0.00092 -0.00213 -0.00170 0.00473 -0.00039 69 9 O 1S 0.00536 -0.00686 -0.02953 -0.00839 -0.02341 70 2S -0.00988 0.01072 0.06593 0.03088 0.05397 71 2PX 0.05682 -0.12358 -0.16704 -0.10807 -0.18564 72 2PY 0.02543 -0.05156 -0.09842 -0.03159 -0.06623 73 2PZ 0.03477 -0.06521 -0.17837 -0.07002 -0.08088 74 3S 0.01406 -0.02644 0.06860 -0.04045 0.04688 75 3PX 0.02657 -0.06224 -0.10161 -0.05720 -0.09091 76 3PY 0.01944 -0.03874 -0.07136 -0.02498 -0.04911 77 3PZ 0.01513 -0.02658 -0.08268 -0.04071 -0.05670 78 4XX -0.00369 0.00605 -0.00641 0.00822 0.00739 79 4YY -0.00126 0.00119 0.00463 0.00050 0.00289 80 4ZZ -0.00090 0.00061 0.00147 0.00487 -0.00968 81 4XY -0.00463 0.00906 0.00889 -0.00341 0.01055 82 4XZ -0.00490 0.00780 0.00432 0.00310 -0.00126 83 4YZ -0.00277 0.00504 0.01129 -0.00411 0.00185 84 10 C 1S -0.00135 0.00251 -0.00749 0.00026 0.00676 85 2S 0.00331 -0.00447 0.01643 -0.00223 -0.01382 86 2PX 0.00010 -0.00035 -0.00553 0.00294 0.00339 87 2PY 0.00132 -0.00183 0.00839 -0.00296 -0.00673 88 2PZ -0.00447 0.00621 -0.02312 -0.00044 0.01776 89 3S 0.00485 -0.00902 0.04183 0.00880 -0.03603 90 3PX -0.00199 0.00102 -0.01621 0.00246 0.00599 91 3PY -0.00085 0.00100 0.00753 -0.00147 -0.01048 92 3PZ -0.00127 0.00195 -0.01809 -0.00010 0.01471 93 4XX -0.00017 0.00043 -0.00142 -0.00011 0.00136 94 4YY 0.00005 -0.00014 0.00112 -0.00097 -0.00090 95 4ZZ 0.00010 -0.00004 -0.00045 0.00111 0.00048 96 4XY -0.00010 -0.00004 0.00026 -0.00047 -0.00017 97 4XZ 0.00018 -0.00024 0.00165 -0.00062 -0.00135 98 4YZ 0.00019 0.00007 0.00050 -0.00022 -0.00023 99 11 C 1S -0.00160 0.00232 -0.00602 0.00137 0.00522 100 2S 0.00237 -0.00725 0.01601 -0.00410 -0.01808 101 2PX 0.00276 -0.00839 0.01448 -0.00284 -0.01388 102 2PY -0.00037 -0.00113 -0.00146 0.00184 -0.00171 103 2PZ -0.00220 0.01169 -0.01973 0.00128 0.01867 104 3S 0.00257 -0.00752 0.01143 0.00180 -0.00097 105 3PX 0.00447 -0.00431 0.01164 -0.00524 0.00417 106 3PY -0.00153 -0.00069 0.00821 0.00236 -0.00976 107 3PZ -0.00311 0.00601 -0.00177 -0.00101 0.00685 108 4XX -0.00041 0.00046 0.00105 0.00006 -0.00134 109 4YY 0.00002 -0.00044 0.00241 -0.00090 -0.00246 110 4ZZ -0.00071 0.00039 -0.00459 0.00118 0.00366 111 4XY 0.00011 -0.00043 0.00025 0.00006 -0.00017 112 4XZ 0.00081 -0.00161 0.00572 -0.00109 -0.00603 113 4YZ -0.00005 0.00026 -0.00064 0.00023 0.00063 114 12 C 1S -0.00194 0.00084 0.00441 0.00057 -0.00773 115 2S 0.00260 -0.01173 -0.00258 -0.00516 0.01093 116 2PX -0.00847 0.01034 -0.10014 0.02517 0.08814 117 2PY 0.00429 -0.00290 0.03476 -0.01768 -0.02312 118 2PZ 0.00247 -0.00678 0.05658 -0.00961 -0.05948 119 3S 0.00478 0.00191 -0.00887 0.00287 0.03443 120 3PX 0.00166 -0.00229 -0.06589 0.01537 0.06237 121 3PY 0.00192 -0.00688 0.01526 -0.00266 -0.01964 122 3PZ 0.00398 -0.00726 0.05403 -0.01961 -0.05023 123 4XX -0.00149 0.00265 -0.00497 0.00347 0.00292 124 4YY 0.00012 -0.00135 0.00229 -0.00230 -0.00079 125 4ZZ -0.00031 -0.00051 0.00005 0.00012 -0.00139 126 4XY 0.00016 -0.00064 0.00256 0.00041 -0.00185 127 4XZ 0.00082 -0.00234 0.00542 -0.00262 -0.00200 128 4YZ -0.00007 0.00042 -0.00118 -0.00042 0.00099 129 13 C 1S -0.00178 0.00265 -0.00504 0.00169 0.00224 130 2S 0.00269 -0.00452 0.01913 -0.00504 -0.00608 131 2PX 0.00921 -0.02102 0.03140 -0.01828 -0.00586 132 2PY -0.00007 -0.00007 -0.00231 0.00154 0.00214 133 2PZ -0.00380 0.01060 -0.00563 0.01160 -0.00872 134 3S 0.00663 -0.01531 -0.01122 -0.00908 -0.00475 135 3PX 0.00953 -0.02245 0.02175 -0.01858 -0.01012 136 3PY 0.00149 -0.00029 0.01368 -0.00232 -0.00716 137 3PZ -0.00354 0.00662 -0.02089 0.01561 0.00055 138 4XX -0.00071 0.00088 -0.00528 0.00106 0.00439 139 4YY 0.00004 -0.00016 0.00263 -0.00085 -0.00130 140 4ZZ -0.00029 0.00024 0.00291 -0.00015 -0.00244 141 4XY -0.00017 0.00054 -0.00296 0.00044 0.00267 142 4XZ 0.00039 -0.00088 0.00048 -0.00018 0.00039 143 4YZ 0.00067 -0.00094 0.00435 -0.00114 -0.00362 144 14 C 1S -0.00069 0.00058 -0.00297 -0.00009 0.00129 145 2S 0.00138 -0.00174 0.00822 -0.00136 -0.00392 146 2PX 0.01091 -0.02275 0.07775 -0.01158 -0.05900 147 2PY 0.00262 -0.00401 0.01576 -0.00430 -0.01021 148 2PZ -0.00738 0.01701 -0.05620 0.01172 0.04320 149 3S 0.00207 0.00406 0.03483 -0.00098 -0.02173 150 3PX 0.00808 -0.01434 0.07589 -0.01100 -0.05757 151 3PY 0.00240 -0.00314 0.02108 0.00157 -0.01039 152 3PZ -0.00514 0.01323 -0.03839 0.01322 0.03307 153 4XX -0.00017 0.00011 -0.00104 0.00105 0.00012 154 4YY -0.00007 0.00011 0.00086 -0.00089 -0.00024 155 4ZZ -0.00009 0.00011 0.00078 -0.00044 -0.00055 156 4XY 0.00015 -0.00041 0.00033 -0.00083 0.00061 157 4XZ 0.00014 -0.00022 0.00094 0.00027 -0.00048 158 4YZ -0.00012 0.00031 -0.00042 0.00109 -0.00030 159 15 C 1S -0.00096 0.00309 -0.00601 -0.00166 0.00541 160 2S 0.00324 -0.00397 0.01967 0.00256 -0.01604 161 2PX 0.00344 -0.00798 0.00550 0.02185 -0.01138 162 2PY 0.00441 -0.00649 0.00668 0.01609 -0.00644 163 2PZ -0.00065 0.00420 -0.00166 -0.01215 0.00571 164 3S -0.00041 -0.00630 -0.01557 0.00891 0.00403 165 3PX 0.00316 -0.00578 0.01637 0.01836 -0.02232 166 3PY -0.00096 -0.00158 -0.02120 0.00080 0.01478 167 3PZ -0.00133 0.00432 -0.00018 -0.01977 -0.00083 168 4XX -0.00050 0.00121 -0.00641 0.00217 0.00550 169 4YY -0.00011 0.00040 0.00097 -0.00126 -0.00060 170 4ZZ 0.00057 -0.00090 0.00319 -0.00002 -0.00255 171 4XY -0.00027 0.00041 -0.00142 -0.00057 0.00099 172 4XZ 0.00026 -0.00034 0.00301 -0.00108 -0.00227 173 4YZ 0.00015 -0.00011 0.00054 0.00046 -0.00052 174 16 H 1S 0.00009 0.00016 -0.00262 0.00031 0.00230 175 2S -0.00156 0.00335 0.00531 -0.00815 -0.00191 176 17 H 1S -0.00263 0.00806 -0.02531 0.00455 0.02412 177 2S -0.00282 0.01143 -0.05157 0.00979 0.05074 178 18 H 1S 0.00409 -0.00635 0.01728 -0.01448 -0.00487 179 2S 0.00293 -0.00298 0.02259 -0.01735 -0.01181 180 19 H 1S -0.00016 -0.00040 -0.00504 0.00069 0.00681 181 2S -0.00151 0.00010 -0.01513 0.00607 0.00953 182 20 H 1S -0.00005 -0.00019 0.00043 0.00075 -0.00028 183 2S 0.00057 -0.00102 0.00604 0.00443 -0.00381 184 21 H 1S -0.00153 0.00204 0.00478 -0.00967 -0.00401 185 2S -0.00260 0.00374 -0.00461 -0.01639 0.00634 186 22 H 1S 0.00211 -0.00547 0.01756 -0.00281 -0.01901 187 2S 0.00286 -0.00626 0.01626 -0.00550 -0.03802 188 23 H 1S -0.00125 0.00105 -0.00605 0.00206 0.00384 189 2S -0.00321 0.00343 -0.02197 0.00738 0.01341 21 22 23 24 25 21 3S 0.30258 22 3PX -0.06520 0.10752 23 3PY -0.00105 -0.03275 0.05312 24 3PZ 0.01257 -0.06590 0.02377 0.09319 25 4XX -0.01111 0.00269 0.00135 0.00336 0.00284 26 4YY -0.00001 0.00019 -0.00171 -0.00081 -0.00081 27 4ZZ -0.00314 -0.00074 0.00225 -0.00239 -0.00057 28 4XY -0.00069 -0.00125 0.00301 0.00445 0.00067 29 4XZ 0.00260 0.00148 0.00128 -0.00018 0.00036 30 4YZ -0.01358 0.00465 -0.00213 0.00057 0.00059 31 3 C 1S 0.00179 0.00341 0.00108 -0.00660 0.00325 32 2S 0.02807 -0.00362 -0.01891 0.01813 -0.00760 33 2PX -0.06638 0.09438 -0.02429 -0.06392 -0.00047 34 2PY 0.12933 0.01949 -0.10081 -0.03863 -0.01313 35 2PZ 0.07428 -0.05078 0.02176 0.08160 -0.00042 36 3S -0.02100 -0.03368 0.01275 0.04407 -0.00418 37 3PX -0.03385 0.04460 -0.01941 -0.04239 -0.00002 38 3PY -0.01293 0.01946 -0.02619 -0.02100 -0.00386 39 3PZ 0.04423 -0.04242 0.02096 0.04846 0.00090 40 4XX -0.00418 -0.00004 0.00387 0.00091 0.00057 41 4YY 0.01065 -0.00132 -0.00340 -0.00133 -0.00034 42 4ZZ -0.00858 0.00230 0.00224 -0.00160 0.00024 43 4XY -0.00613 0.00720 -0.00241 -0.00480 0.00016 44 4XZ -0.00379 0.00086 0.00203 0.00144 0.00000 45 4YZ -0.00370 -0.00559 0.00308 0.00723 0.00047 46 4 H 1S 0.00896 0.01227 0.00074 0.00419 -0.00346 47 2S -0.00502 0.02406 -0.00975 -0.00720 -0.00561 48 5 H 1S 0.02077 0.00568 0.00940 0.00564 0.00242 49 2S 0.03061 -0.00488 0.01304 0.01767 0.00650 50 6 H 1S 0.13824 -0.01459 0.04029 -0.06419 -0.01031 51 2S 0.05308 0.00289 0.02946 -0.05325 -0.00711 52 7 H 1S -0.06700 -0.00165 0.02500 0.00191 0.00286 53 2S -0.06605 0.00134 0.02217 -0.00045 0.00383 54 8 O 1S -0.01913 -0.00040 0.00867 0.00034 0.00017 55 2S 0.03956 -0.00017 -0.01383 0.00415 -0.00013 56 2PX 0.05191 -0.06280 0.00295 0.01588 0.00181 57 2PY -0.11867 0.01215 0.07011 0.02574 -0.00128 58 2PZ -0.02271 0.04587 -0.04200 -0.04488 -0.00149 59 3S 0.06993 0.00818 -0.04761 -0.02589 -0.00334 60 3PX 0.04015 -0.05126 0.00650 0.02005 0.00099 61 3PY -0.07833 0.00937 0.04597 0.01470 -0.00137 62 3PZ -0.02374 0.03967 -0.03256 -0.03816 -0.00131 63 4XX 0.00130 -0.00203 0.00205 0.00335 -0.00005 64 4YY -0.00668 -0.00010 0.00370 0.00190 0.00012 65 4ZZ -0.00190 0.00056 0.00107 -0.00081 0.00028 66 4XY 0.00119 -0.00307 0.00153 0.00019 0.00034 67 4XZ -0.00024 0.00084 0.00009 0.00043 -0.00007 68 4YZ -0.00089 -0.00049 0.00056 -0.00012 0.00012 69 9 O 1S 0.03366 0.00188 -0.00926 0.00879 -0.00408 70 2S -0.08566 -0.00923 0.02009 -0.02158 0.01019 71 2PX -0.03607 -0.02846 -0.01426 -0.03346 0.00965 72 2PY -0.06374 0.00560 0.04339 -0.00072 -0.01244 73 2PZ -0.07378 -0.06530 -0.02435 -0.03143 -0.02968 74 3S -0.14506 -0.00218 0.00576 -0.03617 0.00916 75 3PX -0.00385 -0.02100 -0.00215 -0.00675 0.00837 76 3PY -0.04530 0.00215 0.02758 -0.00138 -0.00825 77 3PZ -0.04403 -0.02603 -0.01817 -0.02931 -0.02043 78 4XX 0.00708 -0.00484 0.00342 0.00474 -0.00053 79 4YY 0.00254 0.00000 -0.00237 0.00048 0.00073 80 4ZZ 0.00268 0.00309 0.00096 -0.00347 -0.00005 81 4XY 0.00459 0.00132 -0.00224 0.00177 -0.00044 82 4XZ 0.00513 0.00090 0.00065 -0.00174 0.00015 83 4YZ 0.00391 0.00492 -0.00177 -0.00035 0.00104 84 10 C 1S 0.00525 -0.00501 0.00097 0.00472 0.00003 85 2S -0.02181 0.00780 0.00161 -0.01514 0.00002 86 2PX -0.00049 -0.01194 0.00918 0.00207 -0.00010 87 2PY -0.00388 0.01244 -0.00417 -0.00050 -0.00020 88 2PZ 0.04387 -0.01013 -0.00925 0.02301 -0.00037 89 3S -0.04197 0.02832 0.00538 -0.03129 -0.00109 90 3PX 0.00320 -0.01260 0.00701 0.00618 -0.00048 91 3PY -0.00217 0.00970 -0.00077 -0.00396 -0.00025 92 3PZ 0.02031 -0.00939 -0.00151 0.01526 -0.00021 93 4XX 0.00139 -0.00147 0.00037 0.00129 0.00000 94 4YY 0.00026 0.00079 -0.00090 -0.00035 0.00006 95 4ZZ -0.00033 0.00013 0.00036 -0.00008 0.00003 96 4XY 0.00040 0.00082 -0.00056 0.00005 0.00005 97 4XZ -0.00188 0.00007 0.00044 -0.00093 0.00004 98 4YZ -0.00163 -0.00037 0.00061 -0.00080 -0.00002 99 11 C 1S 0.00608 -0.00471 0.00098 0.00665 -0.00063 100 2S -0.00127 0.01726 -0.01047 -0.00699 0.00056 101 2PX -0.00168 0.02394 -0.00751 -0.00778 0.00092 102 2PY 0.00818 -0.00040 -0.00135 0.00014 -0.00003 103 2PZ -0.01867 -0.03179 0.02069 0.00121 -0.00036 104 3S 0.00812 0.00621 -0.01295 0.00612 0.00265 105 3PX -0.00074 0.01150 -0.00525 -0.00037 0.00163 106 3PY 0.00024 0.00630 -0.00021 -0.00480 0.00103 107 3PZ -0.00597 -0.01040 0.00828 -0.00123 0.00221 108 4XX 0.00010 0.00074 0.00012 -0.00114 -0.00015 109 4YY -0.00193 0.00187 -0.00015 -0.00175 -0.00006 110 4ZZ 0.00176 -0.00343 0.00075 0.00268 0.00024 111 4XY -0.00003 0.00085 -0.00052 -0.00002 0.00009 112 4XZ -0.00101 0.00534 -0.00189 -0.00365 -0.00014 113 4YZ -0.00124 -0.00131 0.00081 -0.00022 0.00005 114 12 C 1S 0.01939 -0.00116 -0.00042 0.00289 -0.00167 115 2S -0.00899 0.00240 -0.00593 0.00279 0.00291 116 2PX 0.03372 -0.06897 0.01875 0.07184 0.00639 117 2PY -0.03762 0.02647 0.00971 -0.01843 -0.00237 118 2PZ 0.01767 0.05831 -0.01999 -0.02541 -0.00507 119 3S 0.00636 -0.01133 0.00141 0.01278 0.00713 120 3PX 0.00806 -0.04885 0.01359 0.04693 0.00462 121 3PY -0.01668 0.01406 -0.00004 -0.01042 -0.00312 122 3PZ -0.00661 0.04814 -0.01788 -0.03215 -0.00458 123 4XX 0.00473 -0.00308 0.00193 0.00248 -0.00044 124 4YY -0.00365 0.00184 0.00001 -0.00113 0.00003 125 4ZZ -0.00023 -0.00015 -0.00089 -0.00027 0.00011 126 4XY -0.00143 0.00135 0.00003 -0.00168 0.00002 127 4XZ -0.00286 0.00370 -0.00204 -0.00205 0.00022 128 4YZ -0.00039 -0.00132 0.00012 0.00000 0.00008 129 13 C 1S 0.00363 -0.00660 0.00256 0.00154 -0.00079 130 2S -0.01132 0.01009 -0.00678 -0.01149 0.00083 131 2PX -0.05410 0.00589 -0.01972 -0.02480 0.00599 132 2PY -0.00004 -0.00333 -0.00118 0.00226 -0.00039 133 2PZ 0.02774 0.00105 0.01112 -0.00962 -0.00412 134 3S -0.00275 -0.00182 -0.00727 0.00404 -0.00147 135 3PX -0.04301 0.00797 -0.01496 -0.01283 0.00315 136 3PY -0.01049 0.00918 -0.00065 -0.00991 -0.00123 137 3PZ 0.02495 -0.00564 0.01186 0.00644 -0.00386 138 4XX 0.00170 -0.00394 0.00084 0.00307 0.00026 139 4YY -0.00169 0.00184 0.00011 -0.00116 -0.00010 140 4ZZ 0.00040 0.00224 -0.00090 -0.00129 -0.00023 141 4XY 0.00083 -0.00265 0.00134 0.00149 0.00008 142 4XZ -0.00036 0.00043 -0.00057 0.00028 0.00007 143 4YZ -0.00243 0.00313 -0.00123 -0.00358 -0.00014 144 14 C 1S 0.00390 -0.00129 -0.00151 0.00188 -0.00022 145 2S -0.00679 0.00640 0.00182 -0.00094 0.00029 146 2PX -0.05265 0.05979 -0.02880 -0.04676 0.00078 147 2PY -0.01295 0.01204 -0.00194 -0.01429 0.00019 148 2PZ 0.03698 -0.03995 0.02413 0.04458 0.00000 149 3S -0.01668 0.01868 0.00033 -0.02362 -0.00099 150 3PX -0.04063 0.05279 -0.02547 -0.04977 -0.00034 151 3PY -0.01632 0.01488 0.00058 -0.01442 -0.00038 152 3PZ 0.02608 -0.03142 0.01789 0.02773 0.00045 153 4XX 0.00024 0.00002 0.00019 -0.00002 -0.00005 154 4YY 0.00068 0.00029 -0.00078 -0.00031 0.00003 155 4ZZ -0.00088 0.00003 0.00009 -0.00039 -0.00002 156 4XY -0.00199 -0.00069 -0.00034 -0.00058 0.00023 157 4XZ -0.00100 0.00051 0.00015 -0.00056 0.00002 158 4YZ 0.00083 0.00006 0.00064 -0.00063 -0.00018 159 15 C 1S -0.00391 -0.00524 0.00344 0.00094 -0.00015 160 2S -0.01546 0.01579 -0.00095 -0.01382 0.00009 161 2PX -0.01236 0.01443 0.00304 -0.02188 -0.00101 162 2PY -0.04100 0.00809 0.01499 -0.00940 0.00028 163 2PZ -0.01993 -0.01698 0.01065 -0.00460 0.00082 164 3S -0.00132 -0.00106 0.00792 0.00823 0.00048 165 3PX -0.00668 0.01951 -0.00138 -0.02253 -0.00096 166 3PY -0.00009 -0.01031 0.00610 0.01126 0.00073 167 3PZ -0.00729 -0.00994 -0.00097 -0.00260 0.00043 168 4XX 0.00314 -0.00456 0.00246 0.00447 0.00002 169 4YY 0.00159 0.00070 -0.00134 -0.00045 -0.00003 170 4ZZ -0.00306 0.00203 -0.00063 -0.00255 -0.00003 171 4XY 0.00029 -0.00087 0.00000 0.00032 -0.00001 172 4XZ -0.00172 0.00155 -0.00054 -0.00176 -0.00002 173 4YZ -0.00054 0.00013 0.00041 -0.00045 -0.00004 174 16 H 1S 0.00046 -0.00972 0.00531 0.00139 0.00008 175 2S 0.00729 -0.00633 -0.00237 0.00012 0.00074 176 17 H 1S -0.00334 -0.03166 0.01293 0.01168 0.00042 177 2S 0.00322 -0.05087 0.02065 0.02777 0.00044 178 18 H 1S -0.02953 0.01403 0.00488 -0.00815 0.00033 179 2S -0.02850 0.01789 0.00480 -0.01337 -0.00067 180 19 H 1S 0.00377 -0.00140 -0.00195 0.01246 0.00035 181 2S 0.00975 -0.00668 0.00045 0.01870 0.00029 182 20 H 1S -0.00198 -0.00182 0.00061 -0.00423 -0.00016 183 2S -0.00658 0.00102 0.00091 -0.00983 -0.00018 184 21 H 1S 0.02034 0.00386 -0.01134 -0.00078 -0.00022 185 2S 0.02617 -0.00365 -0.01244 0.00667 0.00028 186 22 H 1S -0.00478 0.02012 -0.00649 -0.01301 -0.00031 187 2S -0.01425 0.02383 -0.00530 -0.02551 -0.00458 188 23 H 1S 0.01568 0.00284 -0.00665 0.00495 -0.00012 189 2S 0.02781 -0.00370 -0.00431 0.01377 0.00000 26 27 28 29 30 26 4YY 0.00124 27 4ZZ -0.00025 0.00166 28 4XY -0.00016 -0.00042 0.00146 29 4XZ -0.00086 0.00048 0.00038 0.00147 30 4YZ -0.00001 -0.00006 0.00045 0.00023 0.00192 31 3 C 1S -0.00653 0.00345 -0.00006 0.00132 -0.00083 32 2S 0.01193 -0.00793 0.00036 -0.00307 0.00174 33 2PX 0.00091 0.00234 -0.01259 0.00016 0.00512 34 2PY 0.00800 -0.01007 -0.00564 -0.00448 -0.00034 35 2PZ 0.00078 -0.00383 0.00419 -0.00034 -0.01435 36 3S 0.01064 -0.00858 0.00611 -0.00376 0.00375 37 3PX -0.00135 0.00232 -0.00720 0.00085 0.00559 38 3PY 0.00339 -0.00223 -0.00242 -0.00203 0.00311 39 3PZ -0.00131 -0.00164 0.00480 0.00145 -0.00723 40 4XX -0.00034 0.00023 -0.00016 0.00000 -0.00047 41 4YY -0.00010 -0.00026 0.00008 0.00023 0.00007 42 4ZZ -0.00026 0.00074 0.00004 0.00019 0.00022 43 4XY -0.00009 -0.00003 0.00000 0.00036 0.00055 44 4XZ 0.00023 0.00019 -0.00036 0.00004 -0.00017 45 4YZ -0.00007 -0.00022 0.00055 0.00018 0.00062 46 4 H 1S 0.00042 0.00137 -0.00038 0.00037 0.00170 47 2S 0.00069 0.00375 -0.00106 0.00177 0.00352 48 5 H 1S 0.00013 -0.00360 0.00183 -0.00183 -0.00070 49 2S 0.00011 -0.00765 0.00380 -0.00289 -0.00147 50 6 H 1S -0.00132 0.00727 -0.00490 0.00218 -0.01376 51 2S -0.00113 0.00780 -0.00502 0.00105 -0.01000 52 7 H 1S 0.00065 0.00201 0.00225 0.00136 0.00731 53 2S -0.00249 0.00397 0.00106 0.00287 0.00648 54 8 O 1S -0.00114 -0.00041 0.00019 0.00019 0.00025 55 2S 0.00172 0.00103 -0.00005 -0.00040 -0.00048 56 2PX -0.00323 -0.00311 0.00570 -0.00060 0.00497 57 2PY 0.00526 0.00022 -0.00352 -0.00130 -0.00300 58 2PZ -0.00191 0.00376 0.00394 0.00219 0.00359 59 3S 0.00285 0.00163 -0.00089 -0.00220 -0.00022 60 3PX -0.00167 -0.00235 0.00407 -0.00032 0.00223 61 3PY 0.00393 0.00031 -0.00218 -0.00114 -0.00193 62 3PZ -0.00071 0.00284 0.00122 0.00133 0.00307 63 4XX 0.00009 -0.00001 0.00046 0.00004 -0.00020 64 4YY 0.00005 0.00004 -0.00039 0.00013 -0.00029 65 4ZZ -0.00010 -0.00004 0.00010 -0.00003 0.00046 66 4XY -0.00045 0.00018 0.00033 0.00009 0.00023 67 4XZ 0.00027 -0.00014 -0.00002 -0.00007 0.00020 68 4YZ -0.00028 0.00037 0.00037 0.00016 -0.00002 69 9 O 1S 0.00188 -0.00016 -0.00471 -0.00482 -0.00418 70 2S -0.00418 0.00086 0.01093 0.01113 0.00915 71 2PX 0.00840 -0.01395 -0.00469 -0.02048 -0.01400 72 2PY 0.01667 -0.00483 0.01117 -0.01394 0.00990 73 2PZ 0.00735 0.02319 -0.01506 -0.00362 0.00086 74 3S -0.00040 -0.00053 0.01371 0.00834 0.01642 75 3PX 0.00486 -0.01121 -0.00027 -0.01240 -0.00874 76 3PY 0.01107 -0.00302 0.00647 -0.00950 0.00554 77 3PZ 0.00453 0.01586 -0.00908 -0.00058 0.00238 78 4XX -0.00009 0.00032 0.00036 0.00026 -0.00009 79 4YY -0.00086 0.00021 -0.00086 0.00067 -0.00082 80 4ZZ 0.00012 -0.00011 0.00000 -0.00029 -0.00035 81 4XY -0.00033 0.00031 0.00003 0.00095 0.00054 82 4XZ -0.00020 -0.00014 0.00023 0.00045 -0.00007 83 4YZ -0.00017 -0.00112 0.00036 0.00013 0.00011 84 10 C 1S -0.00008 -0.00049 0.00020 0.00000 -0.00011 85 2S 0.00002 0.00104 -0.00069 -0.00019 0.00086 86 2PX -0.00039 0.00049 -0.00069 -0.00064 0.00045 87 2PY 0.00053 0.00051 0.00008 0.00001 -0.00028 88 2PZ 0.00052 -0.00123 0.00080 0.00047 -0.00108 89 3S 0.00032 0.00203 0.00000 0.00124 -0.00021 90 3PX 0.00016 0.00013 -0.00060 -0.00079 -0.00027 91 3PY 0.00051 0.00008 0.00040 0.00020 -0.00075 92 3PZ 0.00046 -0.00077 0.00015 -0.00018 -0.00029 93 4XX 0.00000 -0.00004 -0.00007 -0.00003 0.00007 94 4YY -0.00001 -0.00001 -0.00012 -0.00006 0.00013 95 4ZZ -0.00001 -0.00004 0.00025 0.00009 -0.00020 96 4XY 0.00002 -0.00004 0.00000 -0.00003 -0.00001 97 4XZ -0.00006 0.00010 -0.00029 -0.00008 0.00030 98 4YZ 0.00002 0.00001 -0.00005 0.00005 0.00005 99 11 C 1S 0.00003 -0.00062 0.00037 0.00066 -0.00023 100 2S -0.00028 0.00051 -0.00055 -0.00101 0.00046 101 2PX -0.00017 0.00050 0.00007 -0.00114 -0.00049 102 2PY -0.00039 -0.00047 0.00037 -0.00007 -0.00025 103 2PZ 0.00087 -0.00155 0.00067 0.00210 -0.00104 104 3S -0.00173 0.00033 -0.00252 -0.00128 0.00140 105 3PX -0.00055 -0.00056 0.00074 -0.00019 -0.00029 106 3PY -0.00030 -0.00096 0.00040 -0.00011 -0.00086 107 3PZ -0.00003 -0.00251 0.00078 0.00054 -0.00120 108 4XX 0.00004 0.00005 0.00009 0.00012 -0.00013 109 4YY 0.00009 0.00005 -0.00006 0.00001 0.00004 110 4ZZ -0.00008 -0.00017 -0.00003 -0.00016 0.00000 111 4XY -0.00002 0.00000 0.00001 -0.00005 0.00000 112 4XZ 0.00004 0.00017 -0.00001 -0.00002 -0.00001 113 4YZ -0.00002 -0.00005 0.00004 0.00003 -0.00004 114 12 C 1S -0.00015 0.00005 0.00065 0.00087 -0.00069 115 2S -0.00073 -0.00093 -0.00176 -0.00216 0.00189 116 2PX -0.00200 -0.00299 -0.00232 -0.00445 0.00161 117 2PY 0.00234 0.00031 -0.00081 0.00155 0.00050 118 2PZ 0.00114 0.00308 0.00135 0.00101 -0.00103 119 3S -0.00222 -0.00433 0.00026 -0.00175 0.00000 120 3PX -0.00123 -0.00193 -0.00167 -0.00305 0.00253 121 3PY 0.00109 0.00251 -0.00187 0.00075 0.00115 122 3PZ 0.00142 0.00258 0.00109 0.00144 0.00021 123 4XX 0.00004 0.00018 0.00038 0.00023 -0.00043 124 4YY 0.00015 -0.00003 -0.00013 -0.00003 0.00015 125 4ZZ -0.00007 0.00003 -0.00018 -0.00010 0.00011 126 4XY -0.00001 0.00004 -0.00002 0.00010 0.00003 127 4XZ -0.00004 -0.00003 -0.00006 -0.00003 0.00023 128 4YZ -0.00001 -0.00010 -0.00001 0.00000 -0.00001 129 13 C 1S -0.00013 -0.00029 -0.00016 -0.00048 -0.00029 130 2S -0.00023 0.00012 0.00026 0.00093 0.00044 131 2PX -0.00213 -0.00134 -0.00434 -0.00196 0.00518 132 2PY -0.00021 -0.00021 0.00101 0.00047 -0.00091 133 2PZ 0.00110 0.00081 0.00387 0.00188 -0.00431 134 3S 0.00113 0.00125 -0.00143 -0.00108 0.00187 135 3PX -0.00075 -0.00016 -0.00423 -0.00207 0.00492 136 3PY 0.00027 0.00052 0.00158 0.00124 -0.00050 137 3PZ 0.00119 0.00131 0.00243 0.00099 -0.00297 138 4XX -0.00010 -0.00016 -0.00005 -0.00017 0.00001 139 4YY 0.00008 0.00007 -0.00004 0.00010 0.00007 140 4ZZ 0.00001 0.00017 0.00002 0.00012 0.00000 141 4XY -0.00001 -0.00011 -0.00003 -0.00007 0.00001 142 4XZ -0.00004 0.00001 0.00000 -0.00003 0.00008 143 4YZ 0.00004 0.00009 0.00001 0.00009 0.00002 144 14 C 1S -0.00006 -0.00029 0.00007 -0.00015 -0.00021 145 2S 0.00020 0.00039 -0.00073 0.00017 0.00063 146 2PX -0.00040 0.00168 -0.00111 0.00113 0.00165 147 2PY 0.00036 0.00028 -0.00003 0.00034 0.00047 148 2PZ 0.00041 -0.00081 -0.00003 -0.00070 -0.00060 149 3S -0.00034 0.00144 0.00062 0.00230 0.00014 150 3PX -0.00066 0.00194 -0.00071 0.00172 0.00123 151 3PY 0.00015 0.00055 0.00100 0.00120 -0.00023 152 3PZ -0.00027 -0.00077 0.00075 0.00001 -0.00098 153 4XX 0.00003 -0.00002 0.00027 0.00005 -0.00026 154 4YY 0.00000 -0.00001 -0.00012 -0.00001 0.00010 155 4ZZ -0.00001 0.00004 -0.00015 -0.00003 0.00014 156 4XY -0.00009 -0.00008 -0.00017 -0.00010 0.00022 157 4XZ -0.00003 0.00004 0.00000 0.00003 -0.00001 158 4YZ 0.00004 0.00003 0.00028 0.00011 -0.00028 159 15 C 1S 0.00008 -0.00011 -0.00037 -0.00016 0.00043 160 2S -0.00001 0.00080 0.00017 0.00052 -0.00030 161 2PX 0.00030 0.00015 0.00560 0.00163 -0.00505 162 2PY -0.00009 0.00084 0.00230 0.00076 -0.00154 163 2PZ -0.00049 0.00001 -0.00325 -0.00149 0.00330 164 3S 0.00091 -0.00076 0.00075 -0.00093 -0.00172 165 3PX 0.00001 0.00058 0.00378 0.00169 -0.00389 166 3PY 0.00034 -0.00107 0.00101 -0.00100 -0.00112 167 3PZ -0.00014 -0.00012 -0.00331 -0.00148 0.00306 168 4XX 0.00001 -0.00011 0.00023 -0.00002 -0.00021 169 4YY 0.00000 0.00000 -0.00013 -0.00001 0.00009 170 4ZZ -0.00004 0.00012 0.00002 0.00009 0.00009 171 4XY 0.00002 -0.00007 0.00010 -0.00005 -0.00009 172 4XZ -0.00003 0.00008 -0.00023 -0.00002 0.00015 173 4YZ -0.00001 0.00007 -0.00004 0.00000 0.00002 174 16 H 1S -0.00031 0.00031 -0.00088 -0.00045 0.00090 175 2S -0.00072 0.00003 -0.00118 -0.00037 0.00185 176 17 H 1S -0.00006 -0.00122 0.00009 0.00067 -0.00002 177 2S -0.00015 -0.00139 0.00070 0.00052 -0.00017 178 18 H 1S 0.00113 -0.00055 -0.00138 -0.00012 0.00127 179 2S 0.00161 -0.00051 -0.00017 0.00046 0.00062 180 19 H 1S -0.00008 0.00003 0.00004 0.00002 0.00023 181 2S -0.00018 0.00021 -0.00047 -0.00056 0.00024 182 20 H 1S -0.00019 -0.00006 0.00041 0.00004 -0.00040 183 2S -0.00042 0.00012 0.00103 0.00048 -0.00077 184 21 H 1S 0.00017 -0.00023 -0.00115 -0.00025 0.00057 185 2S 0.00015 -0.00083 -0.00147 -0.00089 0.00104 186 22 H 1S 0.00002 0.00078 0.00020 -0.00019 -0.00044 187 2S 0.00153 0.00304 0.00010 0.00038 0.00012 188 23 H 1S 0.00033 -0.00055 0.00128 0.00051 -0.00126 189 2S 0.00034 -0.00111 0.00256 0.00036 -0.00282 31 32 33 34 35 31 3 C 1S 2.05255 32 2S -0.06339 0.33290 33 2PX 0.01202 -0.01859 0.34623 34 2PY -0.00508 0.01307 0.04018 0.43068 35 2PZ 0.01512 -0.02722 -0.02213 0.02895 0.37885 36 3S -0.17197 0.27241 -0.09824 -0.01730 -0.02425 37 3PX 0.01877 -0.03662 0.16687 0.03763 -0.08370 38 3PY -0.00737 0.00401 0.05108 0.12292 -0.01637 39 3PZ 0.00258 -0.01656 -0.08141 -0.01250 0.16320 40 4XX -0.01177 -0.01308 0.01163 -0.00702 0.01129 41 4YY -0.01725 -0.00102 -0.00621 0.01259 -0.00555 42 4ZZ -0.01571 -0.00410 -0.00186 -0.01308 -0.00482 43 4XY -0.00020 0.00034 -0.00115 0.00496 -0.01135 44 4XZ -0.00345 0.00810 0.01109 -0.00918 0.00700 45 4YZ -0.00424 0.00860 -0.01263 -0.00764 -0.00938 46 4 H 1S -0.00481 0.01265 0.02123 -0.00580 0.01275 47 2S -0.00437 0.01311 0.04171 0.00555 0.00477 48 5 H 1S -0.00289 0.00540 0.00917 -0.00539 0.00811 49 2S -0.00328 0.00505 -0.00163 -0.00263 0.02478 50 6 H 1S 0.01654 -0.03648 0.00834 -0.04028 0.00075 51 2S 0.02040 -0.04062 0.02371 -0.06415 0.00803 52 7 H 1S -0.06821 0.13567 -0.06585 -0.16909 -0.19084 53 2S -0.02048 0.04650 -0.03969 -0.13836 -0.15454 54 8 O 1S 0.00537 -0.00688 -0.02953 0.00844 -0.02341 55 2S -0.00989 0.01075 0.06594 -0.03101 0.05396 56 2PX 0.05683 -0.12362 -0.16679 0.10843 -0.18556 57 2PY -0.02553 0.05174 0.09878 -0.03186 0.06639 58 2PZ 0.03477 -0.06519 -0.17838 0.07020 -0.08061 59 3S 0.01400 -0.02637 0.06857 0.04041 0.04692 60 3PX 0.02659 -0.06227 -0.10145 0.05735 -0.09084 61 3PY -0.01948 0.03883 0.07150 -0.02515 0.04919 62 3PZ 0.01512 -0.02654 -0.08266 0.04079 -0.05650 63 4XX -0.00368 0.00604 -0.00642 -0.00824 0.00738 64 4YY -0.00126 0.00121 0.00467 -0.00050 0.00290 65 4ZZ -0.00089 0.00059 0.00145 -0.00487 -0.00970 66 4XY 0.00464 -0.00907 -0.00889 -0.00339 -0.01056 67 4XZ -0.00489 0.00779 0.00430 -0.00310 -0.00128 68 4YZ 0.00277 -0.00505 -0.01130 -0.00410 -0.00183 69 9 O 1S -0.00177 0.00495 0.00445 0.00161 0.00858 70 2S 0.00716 -0.01547 -0.01395 -0.01725 -0.01592 71 2PX -0.01255 0.02724 -0.07076 0.03227 0.04715 72 2PY -0.02271 0.05459 0.02748 0.05826 0.01357 73 2PZ 0.00196 -0.00180 0.04869 0.05132 -0.05761 74 3S -0.00337 -0.00397 -0.01641 0.03059 -0.06692 75 3PX -0.00940 0.02044 -0.05942 0.01725 0.04763 76 3PY -0.01410 0.03729 0.01905 0.03991 0.01444 77 3PZ 0.00232 -0.00380 0.04772 0.04123 -0.05140 78 4XX 0.00027 0.00014 -0.00368 -0.00416 0.00503 79 4YY 0.00139 -0.00234 -0.00091 -0.00259 0.00125 80 4ZZ 0.00101 -0.00119 0.00256 -0.00249 -0.00056 81 4XY -0.00070 0.00154 0.00302 0.00608 -0.00085 82 4XZ -0.00006 0.00020 0.00117 0.00136 0.00027 83 4YZ -0.00092 0.00213 0.00170 0.00473 0.00040 84 10 C 1S -0.00159 0.00231 -0.00600 -0.00138 0.00521 85 2S 0.00236 -0.00723 0.01599 0.00411 -0.01805 86 2PX 0.00275 -0.00838 0.01450 0.00285 -0.01390 87 2PY 0.00037 0.00112 0.00149 0.00184 0.00168 88 2PZ -0.00218 0.01165 -0.01966 -0.00130 0.01862 89 3S 0.00253 -0.00744 0.01128 -0.00167 -0.00079 90 3PX 0.00446 -0.00430 0.01169 0.00523 0.00413 91 3PY 0.00152 0.00070 -0.00824 0.00237 0.00977 92 3PZ -0.00310 0.00599 -0.00172 0.00093 0.00678 93 4XX -0.00041 0.00046 0.00106 -0.00006 -0.00135 94 4YY 0.00002 -0.00043 0.00241 0.00090 -0.00246 95 4ZZ -0.00071 0.00039 -0.00460 -0.00118 0.00367 96 4XY -0.00011 0.00044 -0.00026 0.00006 0.00018 97 4XZ 0.00080 -0.00161 0.00571 0.00110 -0.00603 98 4YZ 0.00005 -0.00026 0.00064 0.00024 -0.00063 99 11 C 1S -0.00135 0.00251 -0.00750 -0.00026 0.00677 100 2S 0.00330 -0.00445 0.01644 0.00227 -0.01384 101 2PX 0.00010 -0.00034 -0.00554 -0.00294 0.00340 102 2PY -0.00130 0.00180 -0.00832 -0.00295 0.00668 103 2PZ -0.00447 0.00621 -0.02320 0.00039 0.01784 104 3S 0.00485 -0.00905 0.04200 -0.00887 -0.03621 105 3PX -0.00199 0.00102 -0.01624 -0.00246 0.00603 106 3PY 0.00085 -0.00100 -0.00749 -0.00145 0.01047 107 3PZ -0.00127 0.00195 -0.01817 0.00014 0.01479 108 4XX -0.00017 0.00043 -0.00142 0.00010 0.00137 109 4YY 0.00005 -0.00014 0.00112 0.00098 -0.00090 110 4ZZ 0.00010 -0.00005 -0.00045 -0.00111 0.00048 111 4XY 0.00010 0.00003 -0.00026 -0.00047 0.00017 112 4XZ 0.00018 -0.00024 0.00165 0.00062 -0.00134 113 4YZ -0.00019 -0.00007 -0.00050 -0.00021 0.00023 114 12 C 1S -0.00096 0.00309 -0.00603 0.00166 0.00544 115 2S 0.00325 -0.00398 0.01973 -0.00257 -0.01611 116 2PX 0.00345 -0.00804 0.00551 -0.02187 -0.01143 117 2PY -0.00442 0.00652 -0.00669 0.01613 0.00647 118 2PZ -0.00067 0.00424 -0.00168 0.01219 0.00574 119 3S -0.00040 -0.00631 -0.01556 -0.00883 0.00403 120 3PX 0.00319 -0.00583 0.01654 -0.01832 -0.02251 121 3PY 0.00096 0.00157 0.02128 0.00075 -0.01488 122 3PZ -0.00134 0.00436 -0.00021 0.01983 -0.00080 123 4XX -0.00050 0.00121 -0.00643 -0.00220 0.00551 124 4YY -0.00011 0.00041 0.00097 0.00126 -0.00060 125 4ZZ 0.00057 -0.00090 0.00319 0.00002 -0.00256 126 4XY 0.00027 -0.00041 0.00143 -0.00056 -0.00100 127 4XZ 0.00026 -0.00034 0.00303 0.00109 -0.00228 128 4YZ -0.00015 0.00011 -0.00055 0.00046 0.00053 129 13 C 1S -0.00069 0.00058 -0.00296 0.00009 0.00128 130 2S 0.00137 -0.00173 0.00818 0.00136 -0.00389 131 2PX 0.01088 -0.02271 0.07788 0.01169 -0.05914 132 2PY -0.00261 0.00401 -0.01578 -0.00431 0.01023 133 2PZ -0.00737 0.01700 -0.05638 -0.01181 0.04336 134 3S 0.00208 0.00403 0.03499 0.00091 -0.02193 135 3PX 0.00807 -0.01432 0.07610 0.01110 -0.05780 136 3PY -0.00240 0.00316 -0.02120 0.00161 0.01050 137 3PZ -0.00512 0.01319 -0.03849 -0.01334 0.03313 138 4XX -0.00017 0.00011 -0.00104 -0.00106 0.00011 139 4YY -0.00007 0.00011 0.00086 0.00089 -0.00024 140 4ZZ -0.00009 0.00012 0.00078 0.00044 -0.00054 141 4XY -0.00015 0.00040 -0.00032 -0.00083 -0.00062 142 4XZ 0.00014 -0.00022 0.00094 -0.00028 -0.00048 143 4YZ 0.00012 -0.00031 0.00042 0.00109 0.00030 144 14 C 1S -0.00177 0.00264 -0.00503 -0.00170 0.00223 145 2S 0.00269 -0.00451 0.01912 0.00505 -0.00609 146 2PX 0.00918 -0.02098 0.03134 0.01827 -0.00578 147 2PY 0.00007 0.00007 0.00231 0.00155 -0.00213 148 2PZ -0.00379 0.01059 -0.00561 -0.01158 -0.00876 149 3S 0.00657 -0.01522 -0.01144 0.00919 -0.00453 150 3PX 0.00947 -0.02237 0.02157 0.01859 -0.00993 151 3PY -0.00149 0.00031 -0.01375 -0.00226 0.00725 152 3PZ -0.00354 0.00661 -0.02093 -0.01555 0.00058 153 4XX -0.00071 0.00088 -0.00527 -0.00107 0.00439 154 4YY 0.00004 -0.00016 0.00264 0.00085 -0.00130 155 4ZZ -0.00029 0.00024 0.00290 0.00015 -0.00243 156 4XY 0.00017 -0.00053 0.00298 0.00044 -0.00269 157 4XZ 0.00039 -0.00088 0.00047 0.00018 0.00039 158 4YZ -0.00066 0.00094 -0.00435 -0.00115 0.00363 159 15 C 1S -0.00195 0.00085 0.00436 -0.00057 -0.00770 160 2S 0.00260 -0.01172 -0.00249 0.00519 0.01088 161 2PX -0.00840 0.01017 -0.10002 -0.02522 0.08811 162 2PY -0.00426 0.00285 -0.03471 -0.01766 0.02312 163 2PZ 0.00242 -0.00667 0.05643 0.00963 -0.05943 164 3S 0.00480 0.00187 -0.00871 -0.00303 0.03424 165 3PX 0.00167 -0.00233 -0.06597 -0.01546 0.06249 166 3PY -0.00190 0.00683 -0.01516 -0.00278 0.01955 167 3PZ 0.00394 -0.00718 0.05402 0.01962 -0.05025 168 4XX -0.00149 0.00263 -0.00496 -0.00345 0.00290 169 4YY 0.00012 -0.00134 0.00229 0.00230 -0.00079 170 4ZZ -0.00031 -0.00051 0.00005 -0.00011 -0.00138 171 4XY -0.00016 0.00064 -0.00255 0.00040 0.00184 172 4XZ 0.00081 -0.00232 0.00540 0.00261 -0.00199 173 4YZ 0.00007 -0.00042 0.00117 -0.00041 -0.00099 174 16 H 1S 0.00210 -0.00547 0.01760 0.00283 -0.01904 175 2S 0.00287 -0.00626 0.01632 0.00558 -0.03810 176 17 H 1S -0.00124 0.00103 -0.00605 -0.00207 0.00384 177 2S -0.00320 0.00339 -0.02199 -0.00742 0.01343 178 18 H 1S -0.00154 0.00207 0.00480 0.00972 -0.00401 179 2S -0.00262 0.00378 -0.00466 0.01646 0.00642 180 19 H 1S -0.00005 -0.00019 0.00044 -0.00075 -0.00029 181 2S 0.00058 -0.00104 0.00610 -0.00445 -0.00387 182 20 H 1S -0.00015 -0.00040 -0.00506 -0.00070 0.00682 183 2S -0.00151 0.00011 -0.01519 -0.00607 0.00960 184 21 H 1S 0.00407 -0.00632 0.01725 0.01445 -0.00485 185 2S 0.00291 -0.00295 0.02258 0.01729 -0.01180 186 22 H 1S 0.00008 0.00018 -0.00265 -0.00031 0.00232 187 2S -0.00157 0.00339 0.00523 0.00814 -0.00184 188 23 H 1S -0.00262 0.00803 -0.02530 -0.00458 0.02413 189 2S -0.00279 0.01137 -0.05153 -0.00984 0.05073 36 37 38 39 40 36 3S 0.30220 37 3PX -0.06503 0.10753 38 3PY 0.00113 0.03281 0.05314 39 3PZ 0.01243 -0.06595 -0.02386 0.09331 40 4XX -0.01109 0.00268 -0.00135 0.00337 0.00284 41 4YY -0.00004 0.00020 0.00171 -0.00081 -0.00081 42 4ZZ -0.00312 -0.00076 -0.00225 -0.00239 -0.00057 43 4XY 0.00071 0.00124 0.00301 -0.00446 -0.00068 44 4XZ 0.00262 0.00148 -0.00128 -0.00020 0.00036 45 4YZ 0.01358 -0.00464 -0.00211 -0.00057 -0.00059 46 4 H 1S 0.00895 0.01223 -0.00077 0.00417 -0.00346 47 2S -0.00499 0.02402 0.00972 -0.00725 -0.00562 48 5 H 1S 0.02075 0.00569 -0.00941 0.00565 0.00242 49 2S 0.03059 -0.00486 -0.01304 0.01771 0.00650 50 6 H 1S -0.06702 -0.00166 -0.02501 0.00185 0.00286 51 2S -0.06604 0.00133 -0.02215 -0.00052 0.00381 52 7 H 1S 0.13824 -0.01467 -0.04019 -0.06420 -0.01029 53 2S 0.05310 0.00281 -0.02940 -0.05322 -0.00709 54 8 O 1S 0.03365 0.00190 0.00927 0.00882 -0.00408 55 2S -0.08565 -0.00927 -0.02011 -0.02164 0.01018 56 2PX -0.03602 -0.02838 0.01436 -0.03336 0.00969 57 2PY 0.06392 -0.00550 0.04342 0.00089 0.01249 58 2PZ -0.07379 -0.06530 0.02440 -0.03152 -0.02964 59 3S -0.14496 -0.00225 -0.00577 -0.03626 0.00913 60 3PX -0.00385 -0.02096 0.00218 -0.00666 0.00840 61 3PY 0.04540 -0.00213 0.02760 0.00150 0.00828 62 3PZ -0.04402 -0.02602 0.01820 -0.02939 -0.02040 63 4XX 0.00706 -0.00485 -0.00343 0.00474 -0.00053 64 4YY 0.00256 0.00001 0.00238 0.00049 0.00073 65 4ZZ 0.00267 0.00309 -0.00096 -0.00347 -0.00006 66 4XY -0.00460 -0.00132 -0.00224 -0.00177 0.00044 67 4XZ 0.00512 0.00089 -0.00065 -0.00175 0.00015 68 4YZ -0.00392 -0.00492 -0.00177 0.00036 -0.00104 69 9 O 1S -0.01910 -0.00040 -0.00866 0.00034 0.00017 70 2S 0.03950 -0.00019 0.01380 0.00415 -0.00013 71 2PX 0.05188 -0.06279 -0.00292 0.01594 0.00182 72 2PY 0.11863 -0.01233 0.07000 -0.02559 0.00128 73 2PZ -0.02244 0.04574 0.04212 -0.04497 -0.00149 74 3S 0.06990 0.00816 0.04759 -0.02586 -0.00332 75 3PX 0.04010 -0.05124 -0.00649 0.02008 0.00100 76 3PY 0.07832 -0.00951 0.04589 -0.01459 0.00137 77 3PZ -0.02353 0.03958 0.03265 -0.03823 -0.00132 78 4XX 0.00129 -0.00203 -0.00205 0.00335 -0.00005 79 4YY -0.00668 -0.00009 -0.00370 0.00189 0.00012 80 4ZZ -0.00189 0.00056 -0.00107 -0.00081 0.00028 81 4XY -0.00119 0.00307 0.00152 -0.00019 -0.00034 82 4XZ -0.00024 0.00084 -0.00009 0.00043 -0.00007 83 4YZ 0.00089 0.00049 0.00055 0.00013 -0.00012 84 10 C 1S 0.00605 -0.00469 -0.00098 0.00664 -0.00063 85 2S -0.00121 0.01724 0.01047 -0.00696 0.00056 86 2PX -0.00164 0.02393 0.00747 -0.00780 0.00092 87 2PY -0.00808 0.00044 -0.00128 -0.00013 0.00003 88 2PZ -0.01877 -0.03169 -0.02060 0.00119 -0.00036 89 3S 0.00829 0.00607 0.01293 0.00627 0.00264 90 3PX -0.00073 0.01151 0.00523 -0.00039 0.00163 91 3PY -0.00020 -0.00631 -0.00019 0.00483 -0.00104 92 3PZ -0.00601 -0.01035 -0.00825 -0.00124 0.00221 93 4XX 0.00009 0.00075 -0.00012 -0.00115 -0.00015 94 4YY -0.00192 0.00187 0.00015 -0.00175 -0.00006 95 4ZZ 0.00176 -0.00344 -0.00076 0.00269 0.00024 96 4XY 0.00003 -0.00086 -0.00052 0.00002 -0.00009 97 4XZ -0.00100 0.00534 0.00189 -0.00366 -0.00014 98 4YZ 0.00124 0.00131 0.00081 0.00021 -0.00006 99 11 C 1S 0.00525 -0.00501 -0.00098 0.00473 0.00003 100 2S -0.02178 0.00781 -0.00159 -0.01518 0.00002 101 2PX -0.00056 -0.01196 -0.00920 0.00203 -0.00010 102 2PY 0.00372 -0.01241 -0.00421 0.00044 0.00020 103 2PZ 0.04391 -0.01019 0.00921 0.02312 -0.00036 104 3S -0.04202 0.02846 -0.00531 -0.03146 -0.00109 105 3PX 0.00317 -0.01263 -0.00703 0.00619 -0.00047 106 3PY 0.00211 -0.00968 -0.00078 0.00394 0.00025 107 3PZ 0.02036 -0.00944 0.00151 0.01534 -0.00020 108 4XX 0.00139 -0.00147 -0.00037 0.00129 0.00000 109 4YY 0.00026 0.00078 0.00090 -0.00035 0.00006 110 4ZZ -0.00033 0.00014 -0.00036 -0.00008 0.00003 111 4XY -0.00040 -0.00081 -0.00055 -0.00005 -0.00005 112 4XZ -0.00187 0.00006 -0.00044 -0.00093 0.00004 113 4YZ 0.00164 0.00037 0.00061 0.00080 0.00002 114 12 C 1S -0.00389 -0.00527 -0.00344 0.00096 -0.00015 115 2S -0.01547 0.01585 0.00097 -0.01388 0.00009 116 2PX -0.01232 0.01451 -0.00292 -0.02189 -0.00099 117 2PY 0.04111 -0.00810 0.01502 0.00949 -0.00029 118 2PZ -0.01990 -0.01706 -0.01067 -0.00462 0.00081 119 3S -0.00130 -0.00102 -0.00790 0.00824 0.00049 120 3PX -0.00674 0.01968 0.00152 -0.02266 -0.00095 121 3PY 0.00008 0.01038 0.00612 -0.01132 -0.00074 122 3PZ -0.00726 -0.01000 0.00095 -0.00260 0.00042 123 4XX 0.00313 -0.00457 -0.00247 0.00449 0.00002 124 4YY 0.00160 0.00070 0.00134 -0.00045 -0.00003 125 4ZZ -0.00306 0.00203 0.00064 -0.00256 -0.00003 126 4XY -0.00030 0.00087 0.00000 -0.00032 0.00001 127 4XZ -0.00172 0.00156 0.00055 -0.00176 -0.00002 128 4YZ 0.00055 -0.00014 0.00041 0.00046 0.00004 129 13 C 1S 0.00390 -0.00128 0.00151 0.00188 -0.00022 130 2S -0.00675 0.00637 -0.00183 -0.00092 0.00029 131 2PX -0.05245 0.05993 0.02895 -0.04680 0.00077 132 2PY 0.01285 -0.01206 -0.00203 0.01427 -0.00019 133 2PZ 0.03688 -0.04013 -0.02429 0.04468 0.00000 134 3S -0.01677 0.01879 -0.00027 -0.02378 -0.00100 135 3PX -0.04054 0.05297 0.02563 -0.04992 -0.00035 136 3PY 0.01633 -0.01498 0.00052 0.01451 0.00038 137 3PZ 0.02597 -0.03152 -0.01799 0.02778 0.00045 138 4XX 0.00024 0.00003 -0.00019 -0.00002 -0.00005 139 4YY 0.00068 0.00029 0.00078 -0.00031 0.00003 140 4ZZ -0.00088 0.00002 -0.00009 -0.00039 -0.00002 141 4XY 0.00199 0.00069 -0.00034 0.00057 -0.00023 142 4XZ -0.00100 0.00051 -0.00015 -0.00056 0.00002 143 4YZ -0.00082 -0.00007 0.00064 0.00064 0.00018 144 14 C 1S 0.00361 -0.00659 -0.00256 0.00154 -0.00079 145 2S -0.01130 0.01009 0.00681 -0.01149 0.00083 146 2PX -0.05383 0.00582 0.01976 -0.02463 0.00597 147 2PY 0.00014 0.00333 -0.00111 -0.00219 0.00039 148 2PZ 0.02756 0.00108 -0.01112 -0.00973 -0.00411 149 3S -0.00259 -0.00197 0.00723 0.00418 -0.00147 150 3PX -0.04271 0.00783 0.01494 -0.01263 0.00314 151 3PY 0.01057 -0.00924 -0.00065 0.01000 0.00123 152 3PZ 0.02485 -0.00565 -0.01188 0.00641 -0.00384 153 4XX 0.00169 -0.00393 -0.00085 0.00308 0.00026 154 4YY -0.00170 0.00184 -0.00011 -0.00117 -0.00010 155 4ZZ 0.00040 0.00224 0.00089 -0.00129 -0.00022 156 4XY -0.00083 0.00267 0.00134 -0.00150 -0.00008 157 4XZ -0.00036 0.00043 0.00057 0.00028 0.00007 158 4YZ 0.00242 -0.00314 -0.00124 0.00359 0.00014 159 15 C 1S 0.01939 -0.00116 0.00041 0.00289 -0.00166 160 2S -0.00896 0.00241 0.00592 0.00279 0.00290 161 2PX 0.03365 -0.06899 -0.01878 0.07198 0.00639 162 2PY 0.03749 -0.02651 0.00962 0.01845 0.00236 163 2PZ 0.01777 0.05822 0.01996 -0.02547 -0.00505 164 3S 0.00630 -0.01128 -0.00143 0.01274 0.00710 165 3PX 0.00812 -0.04897 -0.01368 0.04713 0.00462 166 3PY 0.01658 -0.01404 -0.00008 0.01039 0.00312 167 3PZ -0.00655 0.04816 0.01789 -0.03224 -0.00457 168 4XX 0.00471 -0.00306 -0.00193 0.00246 -0.00044 169 4YY -0.00363 0.00184 -0.00001 -0.00113 0.00003 170 4ZZ -0.00023 -0.00014 0.00089 -0.00026 0.00011 171 4XY 0.00142 -0.00135 0.00003 0.00168 -0.00002 172 4XZ -0.00284 0.00369 0.00203 -0.00204 0.00022 173 4YZ 0.00038 0.00132 0.00011 0.00000 -0.00008 174 16 H 1S -0.00476 0.02016 0.00650 -0.01304 -0.00031 175 2S -0.01426 0.02392 0.00534 -0.02562 -0.00458 176 17 H 1S 0.01568 0.00286 0.00665 0.00497 -0.00012 177 2S 0.02779 -0.00369 0.00429 0.01382 0.00001 178 18 H 1S 0.02040 0.00386 0.01138 -0.00075 -0.00023 179 2S 0.02627 -0.00371 0.01247 0.00675 0.00028 180 19 H 1S -0.00202 -0.00181 -0.00061 -0.00425 -0.00016 181 2S -0.00665 0.00107 -0.00089 -0.00989 -0.00018 182 20 H 1S 0.00375 -0.00141 0.00190 0.01246 0.00035 183 2S 0.00974 -0.00674 -0.00052 0.01875 0.00029 184 21 H 1S -0.02945 0.01401 -0.00483 -0.00814 0.00033 185 2S -0.02843 0.01788 -0.00475 -0.01338 -0.00067 186 22 H 1S 0.00045 -0.00975 -0.00533 0.00139 0.00007 187 2S 0.00730 -0.00640 0.00231 0.00016 0.00073 188 23 H 1S -0.00342 -0.03164 -0.01291 0.01170 0.00042 189 2S 0.00307 -0.05084 -0.02064 0.02778 0.00044 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00025 0.00166 43 4XY 0.00016 0.00042 0.00146 44 4XZ -0.00086 0.00048 -0.00038 0.00147 45 4YZ 0.00001 0.00006 0.00046 -0.00023 0.00192 46 4 H 1S 0.00043 0.00137 0.00038 0.00037 -0.00170 47 2S 0.00071 0.00374 0.00106 0.00177 -0.00353 48 5 H 1S 0.00013 -0.00360 -0.00183 -0.00183 0.00071 49 2S 0.00011 -0.00764 -0.00380 -0.00289 0.00149 50 6 H 1S 0.00068 0.00199 -0.00224 0.00135 -0.00733 51 2S -0.00246 0.00396 -0.00105 0.00287 -0.00651 52 7 H 1S -0.00134 0.00728 0.00492 0.00221 0.01374 53 2S -0.00115 0.00780 0.00505 0.00107 0.00998 54 8 O 1S 0.00186 -0.00015 0.00472 -0.00481 0.00419 55 2S -0.00415 0.00084 -0.01095 0.01111 -0.00917 56 2PX 0.00835 -0.01392 0.00472 -0.02045 0.01407 57 2PY -0.01672 0.00483 0.01111 0.01398 0.00986 58 2PZ 0.00732 0.02319 0.01511 -0.00359 -0.00087 59 3S -0.00035 -0.00056 -0.01374 0.00831 -0.01643 60 3PX 0.00482 -0.01120 0.00029 -0.01238 0.00878 61 3PY -0.01110 0.00302 0.00643 0.00953 0.00551 62 3PZ 0.00452 0.01586 0.00911 -0.00056 -0.00239 63 4XX -0.00009 0.00032 -0.00036 0.00026 0.00009 64 4YY -0.00087 0.00021 0.00085 0.00067 0.00082 65 4ZZ 0.00012 -0.00011 0.00000 -0.00029 0.00035 66 4XY 0.00033 -0.00031 0.00003 -0.00095 0.00054 67 4XZ -0.00020 -0.00014 -0.00023 0.00045 0.00007 68 4YZ 0.00016 0.00112 0.00036 -0.00013 0.00011 69 9 O 1S -0.00113 -0.00041 -0.00019 0.00019 -0.00025 70 2S 0.00172 0.00103 0.00005 -0.00040 0.00048 71 2PX -0.00322 -0.00312 -0.00571 -0.00061 -0.00497 72 2PY -0.00525 -0.00023 -0.00352 0.00129 -0.00300 73 2PZ -0.00191 0.00375 -0.00395 0.00218 -0.00361 74 3S 0.00284 0.00163 0.00090 -0.00219 0.00023 75 3PX -0.00166 -0.00236 -0.00407 -0.00033 -0.00223 76 3PY -0.00393 -0.00032 -0.00219 0.00113 -0.00193 77 3PZ -0.00071 0.00283 -0.00123 0.00133 -0.00308 78 4XX 0.00009 -0.00001 -0.00046 0.00004 0.00020 79 4YY 0.00005 0.00004 0.00039 0.00013 0.00029 80 4ZZ -0.00010 -0.00004 -0.00010 -0.00003 -0.00046 81 4XY 0.00045 -0.00017 0.00033 -0.00009 0.00023 82 4XZ 0.00027 -0.00014 0.00002 -0.00007 -0.00019 83 4YZ 0.00028 -0.00037 0.00037 -0.00016 -0.00001 84 10 C 1S 0.00003 -0.00062 -0.00037 0.00065 0.00023 85 2S -0.00028 0.00050 0.00055 -0.00101 -0.00046 86 2PX -0.00017 0.00050 -0.00007 -0.00114 0.00049 87 2PY 0.00039 0.00048 0.00037 0.00007 -0.00025 88 2PZ 0.00086 -0.00154 -0.00068 0.00209 0.00104 89 3S -0.00172 0.00030 0.00251 -0.00127 -0.00140 90 3PX -0.00055 -0.00056 -0.00074 -0.00019 0.00029 91 3PY 0.00030 0.00096 0.00040 0.00011 -0.00086 92 3PZ -0.00003 -0.00249 -0.00077 0.00054 0.00121 93 4XX 0.00004 0.00005 -0.00009 0.00012 0.00013 94 4YY 0.00009 0.00005 0.00006 0.00001 -0.00004 95 4ZZ -0.00008 -0.00017 0.00003 -0.00016 0.00000 96 4XY 0.00002 0.00000 0.00001 0.00005 0.00000 97 4XZ 0.00004 0.00017 0.00001 -0.00002 0.00001 98 4YZ 0.00002 0.00005 0.00004 -0.00003 -0.00004 99 11 C 1S -0.00008 -0.00049 -0.00020 0.00000 0.00011 100 2S 0.00002 0.00104 0.00070 -0.00019 -0.00086 101 2PX -0.00039 0.00049 0.00069 -0.00064 -0.00045 102 2PY -0.00053 -0.00051 0.00008 -0.00001 -0.00028 103 2PZ 0.00051 -0.00123 -0.00080 0.00047 0.00108 104 3S 0.00031 0.00205 0.00001 0.00124 0.00019 105 3PX 0.00016 0.00013 0.00060 -0.00079 0.00027 106 3PY -0.00050 -0.00008 0.00040 -0.00020 -0.00075 107 3PZ 0.00046 -0.00077 -0.00015 -0.00019 0.00030 108 4XX 0.00000 -0.00004 0.00007 -0.00003 -0.00007 109 4YY -0.00001 -0.00001 0.00012 -0.00006 -0.00013 110 4ZZ -0.00001 -0.00004 -0.00024 0.00008 0.00020 111 4XY -0.00002 0.00004 0.00000 0.00003 -0.00001 112 4XZ -0.00006 0.00009 0.00029 -0.00008 -0.00030 113 4YZ -0.00002 -0.00001 -0.00005 -0.00005 0.00005 114 12 C 1S 0.00008 -0.00011 0.00038 -0.00016 -0.00043 115 2S -0.00002 0.00080 -0.00017 0.00052 0.00030 116 2PX 0.00029 0.00017 -0.00560 0.00161 0.00504 117 2PY 0.00010 -0.00085 0.00230 -0.00075 -0.00154 118 2PZ -0.00048 0.00000 0.00325 -0.00149 -0.00330 119 3S 0.00091 -0.00076 -0.00075 -0.00094 0.00173 120 3PX -0.00001 0.00060 -0.00377 0.00168 0.00387 121 3PY -0.00033 0.00108 0.00102 0.00101 -0.00112 122 3PZ -0.00013 -0.00013 0.00331 -0.00147 -0.00305 123 4XX 0.00001 -0.00011 -0.00023 -0.00002 0.00021 124 4YY 0.00000 0.00000 0.00013 -0.00001 -0.00009 125 4ZZ -0.00004 0.00012 -0.00001 0.00009 -0.00009 126 4XY -0.00001 0.00007 0.00010 0.00005 -0.00009 127 4XZ -0.00003 0.00008 0.00023 -0.00002 -0.00015 128 4YZ 0.00001 -0.00007 -0.00004 0.00000 0.00003 129 13 C 1S -0.00006 -0.00029 -0.00007 -0.00015 0.00021 130 2S 0.00020 0.00039 0.00073 0.00017 -0.00062 131 2PX -0.00040 0.00168 0.00112 0.00113 -0.00166 132 2PY -0.00036 -0.00028 -0.00003 -0.00034 0.00047 133 2PZ 0.00041 -0.00081 0.00003 -0.00070 0.00061 134 3S -0.00034 0.00146 -0.00061 0.00230 -0.00015 135 3PX -0.00066 0.00195 0.00073 0.00173 -0.00124 136 3PY -0.00015 -0.00056 0.00100 -0.00120 -0.00023 137 3PZ -0.00027 -0.00077 -0.00075 0.00001 0.00098 138 4XX 0.00002 -0.00002 -0.00027 0.00005 0.00026 139 4YY 0.00000 -0.00001 0.00012 -0.00001 -0.00010 140 4ZZ -0.00001 0.00004 0.00015 -0.00003 -0.00014 141 4XY 0.00009 0.00008 -0.00017 0.00010 0.00022 142 4XZ -0.00003 0.00004 0.00000 0.00003 0.00001 143 4YZ -0.00004 -0.00003 0.00028 -0.00011 -0.00028 144 14 C 1S -0.00013 -0.00029 0.00016 -0.00048 0.00029 145 2S -0.00023 0.00012 -0.00026 0.00092 -0.00044 146 2PX -0.00212 -0.00136 0.00433 -0.00196 -0.00517 147 2PY 0.00021 0.00021 0.00101 -0.00046 -0.00090 148 2PZ 0.00109 0.00083 -0.00385 0.00186 0.00429 149 3S 0.00114 0.00122 0.00143 -0.00108 -0.00186 150 3PX -0.00074 -0.00019 0.00422 -0.00206 -0.00491 151 3PY -0.00027 -0.00053 0.00157 -0.00123 -0.00049 152 3PZ 0.00119 0.00131 -0.00242 0.00098 0.00296 153 4XX -0.00010 -0.00016 0.00005 -0.00017 -0.00001 154 4YY 0.00008 0.00007 0.00004 0.00010 -0.00007 155 4ZZ 0.00001 0.00017 -0.00002 0.00012 0.00000 156 4XY 0.00001 0.00011 -0.00003 0.00007 0.00001 157 4XZ -0.00004 0.00001 0.00000 -0.00003 -0.00008 158 4YZ -0.00004 -0.00009 0.00001 -0.00009 0.00002 159 15 C 1S -0.00015 0.00005 -0.00065 0.00087 0.00069 160 2S -0.00072 -0.00094 0.00175 -0.00214 -0.00188 161 2PX -0.00199 -0.00300 0.00231 -0.00443 -0.00160 162 2PY -0.00233 -0.00032 -0.00081 -0.00155 0.00050 163 2PZ 0.00113 0.00307 -0.00134 0.00101 0.00103 164 3S -0.00221 -0.00430 -0.00026 -0.00173 0.00001 165 3PX -0.00123 -0.00195 0.00166 -0.00304 -0.00252 166 3PY -0.00110 -0.00250 -0.00186 -0.00074 0.00115 167 3PZ 0.00142 0.00257 -0.00108 0.00144 -0.00021 168 4XX 0.00004 0.00018 -0.00037 0.00022 0.00043 169 4YY 0.00015 -0.00003 0.00013 -0.00003 -0.00015 170 4ZZ -0.00007 0.00003 0.00018 -0.00010 -0.00011 171 4XY 0.00001 -0.00004 -0.00002 -0.00009 0.00003 172 4XZ -0.00004 -0.00003 0.00006 -0.00004 -0.00023 173 4YZ 0.00001 0.00010 -0.00001 0.00000 -0.00001 174 16 H 1S 0.00002 0.00078 -0.00019 -0.00020 0.00044 175 2S 0.00153 0.00305 -0.00009 0.00037 -0.00013 176 17 H 1S 0.00032 -0.00055 -0.00128 0.00051 0.00126 177 2S 0.00033 -0.00110 -0.00256 0.00035 0.00282 178 18 H 1S 0.00017 -0.00023 0.00116 -0.00024 -0.00057 179 2S 0.00016 -0.00084 0.00147 -0.00089 -0.00103 180 19 H 1S -0.00020 -0.00006 -0.00041 0.00004 0.00040 181 2S -0.00042 0.00012 -0.00102 0.00048 0.00076 182 20 H 1S -0.00008 0.00003 -0.00004 0.00002 -0.00023 183 2S -0.00018 0.00021 0.00046 -0.00056 -0.00024 184 21 H 1S 0.00112 -0.00055 0.00137 -0.00012 -0.00126 185 2S 0.00160 -0.00050 0.00016 0.00045 -0.00062 186 22 H 1S -0.00030 0.00031 0.00088 -0.00045 -0.00090 187 2S -0.00071 0.00002 0.00118 -0.00037 -0.00185 188 23 H 1S -0.00006 -0.00121 -0.00009 0.00067 0.00003 189 2S -0.00015 -0.00138 -0.00071 0.00051 0.00017 46 47 48 49 50 46 4 H 1S 0.22350 47 2S 0.17401 0.16576 48 5 H 1S -0.04299 -0.08220 0.22401 49 2S -0.08901 -0.12034 0.18437 0.19873 50 6 H 1S -0.00082 -0.00205 -0.00730 -0.01842 0.21550 51 2S 0.00160 0.00589 -0.01730 -0.03275 0.15288 52 7 H 1S -0.00083 -0.00208 -0.00729 -0.01838 -0.01120 53 2S 0.00155 0.00582 -0.01727 -0.03267 -0.00665 54 8 O 1S 0.01026 0.00569 0.00889 0.00532 -0.00352 55 2S -0.02490 -0.01481 -0.02015 -0.01017 0.00990 56 2PX -0.06500 -0.11692 0.02511 0.08181 -0.02878 57 2PY -0.01389 -0.03143 -0.01447 -0.02780 0.01996 58 2PZ 0.02891 0.07567 -0.07387 -0.15909 -0.00581 59 3S -0.04014 -0.01081 -0.04563 -0.02899 0.01899 60 3PX -0.05427 -0.08764 0.02836 0.07363 -0.02013 61 3PY -0.00602 -0.01566 -0.00970 -0.01825 0.01569 62 3PZ 0.03094 0.06849 -0.06365 -0.12020 -0.00326 63 4XX 0.00638 0.00588 -0.00188 -0.00272 -0.00004 64 4YY -0.00047 -0.00281 0.00010 -0.00145 0.00060 65 4ZZ -0.00215 -0.00286 0.00617 0.00636 -0.00074 66 4XY 0.00191 -0.00179 0.00032 0.00176 0.00077 67 4XZ 0.00194 0.00098 0.00215 0.00178 -0.00091 68 4YZ 0.00018 0.00080 0.00168 -0.00307 0.00110 69 9 O 1S 0.01026 0.00569 0.00889 0.00532 0.01458 70 2S -0.02490 -0.01481 -0.02015 -0.01017 -0.02980 71 2PX -0.06500 -0.11695 0.02514 0.08188 0.01398 72 2PY 0.01385 0.03133 0.01458 0.02805 -0.01739 73 2PZ 0.02895 0.07578 -0.07388 -0.15914 0.04334 74 3S -0.04015 -0.01084 -0.04559 -0.02892 -0.07739 75 3PX -0.05427 -0.08766 0.02839 0.07367 0.00235 76 3PY 0.00598 0.01557 0.00979 0.01842 -0.00925 77 3PZ 0.03097 0.06857 -0.06367 -0.12025 0.03209 78 4XX 0.00638 0.00588 -0.00188 -0.00272 0.00288 79 4YY -0.00046 -0.00280 0.00010 -0.00146 0.00091 80 4ZZ -0.00214 -0.00286 0.00616 0.00636 0.00569 81 4XY -0.00192 0.00179 -0.00033 -0.00177 -0.00313 82 4XZ 0.00194 0.00098 0.00215 0.00178 0.00366 83 4YZ -0.00018 -0.00080 -0.00169 0.00306 -0.00319 84 10 C 1S -0.00148 -0.00290 0.00270 -0.00011 -0.00132 85 2S 0.00242 0.00563 -0.00472 -0.00130 0.00099 86 2PX 0.00373 0.00934 -0.00804 0.01067 -0.00111 87 2PY 0.00104 0.00523 -0.00102 -0.00205 0.00171 88 2PZ 0.00045 -0.00186 -0.00060 0.00670 -0.00124 89 3S 0.00556 0.00908 -0.01207 -0.00937 0.01423 90 3PX 0.00050 0.00122 -0.00231 0.00804 0.00070 91 3PY 0.00113 0.00426 0.00034 -0.00286 0.00473 92 3PZ -0.00515 -0.01008 0.00659 0.01556 -0.00304 93 4XX 0.00001 0.00015 0.00011 0.00053 -0.00050 94 4YY 0.00012 0.00038 -0.00020 -0.00022 -0.00037 95 4ZZ -0.00060 -0.00132 0.00062 0.00073 0.00053 96 4XY -0.00026 -0.00035 0.00045 0.00022 -0.00014 97 4XZ 0.00048 0.00118 -0.00073 -0.00062 -0.00044 98 4YZ 0.00012 0.00027 -0.00012 -0.00042 -0.00009 99 11 C 1S -0.00148 -0.00291 0.00270 -0.00010 0.00045 100 2S 0.00243 0.00563 -0.00472 -0.00130 0.00109 101 2PX 0.00373 0.00933 -0.00804 0.01068 0.00161 102 2PY -0.00104 -0.00522 0.00102 0.00202 0.00109 103 2PZ 0.00045 -0.00187 -0.00060 0.00673 -0.00104 104 3S 0.00560 0.00916 -0.01213 -0.00947 -0.00625 105 3PX 0.00050 0.00121 -0.00231 0.00805 -0.00654 106 3PY -0.00113 -0.00426 -0.00034 0.00286 0.00366 107 3PZ -0.00515 -0.01010 0.00659 0.01559 -0.00273 108 4XX 0.00001 0.00014 0.00011 0.00053 0.00098 109 4YY 0.00012 0.00038 -0.00020 -0.00023 0.00039 110 4ZZ -0.00060 -0.00132 0.00062 0.00073 -0.00090 111 4XY 0.00026 0.00035 -0.00045 -0.00022 -0.00011 112 4XZ 0.00048 0.00118 -0.00073 -0.00062 0.00130 113 4YZ -0.00011 -0.00027 0.00012 0.00042 -0.00010 114 12 C 1S 0.00143 0.00191 -0.00145 -0.00192 0.00601 115 2S -0.00087 -0.00083 0.00102 0.00051 -0.01493 116 2PX -0.01077 -0.02156 0.00985 0.01930 -0.02506 117 2PY 0.00153 0.00370 -0.00185 -0.00326 0.00205 118 2PZ 0.00282 0.00565 -0.00338 -0.01360 0.02150 119 3S -0.01838 -0.02976 0.02162 0.03444 -0.01948 120 3PX -0.00435 -0.00955 0.00370 0.00890 -0.02452 121 3PY 0.01008 0.01788 -0.01276 -0.02265 0.00646 122 3PZ 0.00829 0.01475 -0.00673 -0.01665 0.01188 123 4XX 0.00012 -0.00027 -0.00017 0.00052 0.00237 124 4YY 0.00009 0.00042 -0.00012 -0.00043 -0.00130 125 4ZZ 0.00020 0.00042 -0.00023 -0.00084 0.00016 126 4XY 0.00012 0.00035 0.00000 -0.00028 0.00041 127 4XZ 0.00031 0.00087 -0.00017 -0.00005 -0.00178 128 4YZ -0.00004 -0.00013 0.00002 0.00029 -0.00042 129 13 C 1S -0.00095 -0.00200 0.00063 0.00066 0.00082 130 2S 0.00273 0.00547 -0.00138 -0.00226 -0.00296 131 2PX 0.00764 0.01687 -0.00489 -0.01326 -0.02685 132 2PY -0.00023 -0.00112 0.00007 0.00430 0.00213 133 2PZ -0.00253 -0.00557 0.00086 0.00875 0.02061 134 3S 0.01094 0.01804 -0.01210 -0.01745 -0.00646 135 3PX 0.00933 0.01869 -0.00798 -0.01867 -0.02164 136 3PY 0.00199 0.00255 -0.00185 -0.00053 0.00338 137 3PZ -0.00084 -0.00354 -0.00144 0.00367 0.01693 138 4XX -0.00050 -0.00101 0.00039 0.00096 -0.00102 139 4YY 0.00037 0.00070 -0.00023 -0.00051 0.00002 140 4ZZ 0.00047 0.00082 -0.00041 -0.00114 0.00110 141 4XY -0.00021 -0.00047 0.00014 0.00053 -0.00076 142 4XZ 0.00017 0.00027 -0.00006 -0.00017 -0.00068 143 4YZ 0.00044 0.00086 -0.00038 -0.00089 0.00057 144 14 C 1S -0.00094 -0.00199 0.00063 0.00066 0.00040 145 2S 0.00273 0.00548 -0.00138 -0.00226 -0.00106 146 2PX 0.00762 0.01681 -0.00486 -0.01322 0.00592 147 2PY 0.00022 0.00112 -0.00007 -0.00430 -0.00079 148 2PZ -0.00252 -0.00553 0.00085 0.00872 -0.00433 149 3S 0.01086 0.01789 -0.01201 -0.01728 0.00810 150 3PX 0.00927 0.01855 -0.00790 -0.01854 0.00939 151 3PY -0.00201 -0.00260 0.00188 0.00058 0.00344 152 3PZ -0.00085 -0.00355 -0.00142 0.00371 -0.00180 153 4XX -0.00050 -0.00101 0.00039 0.00096 0.00094 154 4YY 0.00037 0.00070 -0.00023 -0.00051 -0.00043 155 4ZZ 0.00047 0.00082 -0.00041 -0.00114 -0.00017 156 4XY 0.00021 0.00047 -0.00014 -0.00053 -0.00129 157 4XZ 0.00017 0.00026 -0.00006 -0.00017 0.00016 158 4YZ -0.00044 -0.00086 0.00038 0.00089 0.00122 159 15 C 1S 0.00142 0.00191 -0.00145 -0.00191 -0.00217 160 2S -0.00087 -0.00083 0.00102 0.00051 0.00569 161 2PX -0.01077 -0.02158 0.00986 0.01929 0.01890 162 2PY -0.00153 -0.00370 0.00186 0.00327 0.00821 163 2PZ 0.00282 0.00567 -0.00338 -0.01359 -0.01270 164 3S -0.01831 -0.02964 0.02154 0.03427 0.00328 165 3PX -0.00438 -0.00963 0.00375 0.00897 0.01992 166 3PY -0.01005 -0.01783 0.01271 0.02257 -0.00383 167 3PZ 0.00826 0.01473 -0.00670 -0.01660 -0.01167 168 4XX 0.00012 -0.00027 -0.00018 0.00052 -0.00039 169 4YY 0.00009 0.00042 -0.00012 -0.00042 -0.00023 170 4ZZ 0.00020 0.00041 -0.00023 -0.00083 0.00048 171 4XY -0.00012 -0.00035 0.00000 0.00028 -0.00024 172 4XZ 0.00031 0.00087 -0.00017 -0.00005 0.00001 173 4YZ 0.00004 0.00012 -0.00002 -0.00029 0.00028 174 16 H 1S 0.00266 0.00704 -0.00402 0.00596 -0.00257 175 2S 0.00728 0.01620 -0.00758 -0.00844 -0.00623 176 17 H 1S -0.00241 -0.00705 0.00356 0.00219 -0.00512 177 2S -0.00501 -0.01207 0.00648 0.00729 -0.01066 178 18 H 1S -0.00050 0.00055 0.00045 0.00001 -0.00806 179 2S -0.00052 0.00034 0.00164 0.00219 -0.00417 180 19 H 1S -0.00069 -0.00180 0.00108 0.00129 -0.00193 181 2S -0.00121 -0.00265 0.00092 0.00049 -0.00035 182 20 H 1S -0.00069 -0.00181 0.00108 0.00129 0.00096 183 2S -0.00123 -0.00268 0.00094 0.00053 0.00362 184 21 H 1S -0.00049 0.00055 0.00045 0.00001 -0.00202 185 2S -0.00051 0.00037 0.00163 0.00217 -0.00893 186 22 H 1S 0.00266 0.00702 -0.00401 0.00597 0.00508 187 2S 0.00726 0.01617 -0.00757 -0.00842 0.01534 188 23 H 1S -0.00241 -0.00706 0.00355 0.00220 0.00249 189 2S -0.00500 -0.01207 0.00647 0.00728 0.00448 51 52 53 54 55 51 2S 0.12401 52 7 H 1S -0.00664 0.21548 53 2S 0.00087 0.15283 0.12393 54 8 O 1S -0.00324 0.01459 0.01573 2.07557 55 2S 0.00968 -0.02982 -0.03190 -0.17799 0.50359 56 2PX -0.05950 0.01402 0.01601 -0.01250 0.02848 57 2PY 0.04323 0.01733 0.02194 0.03973 -0.07465 58 2PZ 0.00668 0.04333 0.07305 -0.00477 0.00372 59 3S 0.01366 -0.07740 -0.06868 -0.24522 0.59249 60 3PX -0.04090 0.00238 -0.00172 -0.00937 0.02092 61 3PY 0.03096 0.00921 0.01052 0.02573 -0.04922 62 3PZ 0.00730 0.03205 0.04913 -0.00453 0.00463 63 4XX 0.00016 0.00288 0.00109 -0.01520 -0.00285 64 4YY 0.00203 0.00090 0.00185 -0.01267 -0.00834 65 4ZZ -0.00139 0.00570 0.00403 -0.01397 -0.00547 66 4XY -0.00066 0.00313 0.00327 -0.00149 0.00343 67 4XZ -0.00084 0.00366 0.00124 -0.00372 0.00792 68 4YZ 0.00143 0.00318 0.00428 -0.00139 0.00292 69 9 O 1S 0.01570 -0.00352 -0.00323 0.00092 -0.00175 70 2S -0.03185 0.00990 0.00967 -0.00175 0.00434 71 2PX 0.01591 -0.02876 -0.05948 -0.00452 0.00773 72 2PY -0.02199 -0.01996 -0.04329 -0.01104 0.02886 73 2PZ 0.07317 -0.00591 0.00646 -0.00934 0.01776 74 3S -0.06861 0.01896 0.01360 -0.01294 0.02674 75 3PX -0.00180 -0.02011 -0.04088 -0.00662 0.01439 76 3PY -0.01055 -0.01569 -0.03100 -0.00453 0.01239 77 3PZ 0.04925 -0.00334 0.00714 -0.01028 0.02059 78 4XX 0.00108 -0.00004 0.00016 0.00031 -0.00032 79 4YY 0.00186 0.00061 0.00204 0.00035 -0.00119 80 4ZZ 0.00403 -0.00074 -0.00140 -0.00024 0.00068 81 4XY -0.00327 -0.00076 0.00066 0.00079 -0.00193 82 4XZ 0.00123 -0.00092 -0.00084 0.00022 -0.00068 83 4YZ -0.00429 -0.00109 -0.00142 0.00075 -0.00177 84 10 C 1S -0.00232 0.00046 0.00048 -0.00056 0.00228 85 2S 0.00126 0.00108 0.00572 0.00099 -0.00252 86 2PX -0.00626 0.00160 0.00503 0.00448 -0.00962 87 2PY 0.00757 -0.00108 0.00100 -0.00124 0.00340 88 2PZ -0.00090 -0.00101 -0.00797 -0.00165 0.00099 89 3S 0.01822 -0.00633 -0.00094 0.00837 -0.01855 90 3PX -0.00230 -0.00653 -0.00371 0.00231 -0.00416 91 3PY 0.00673 -0.00366 -0.00287 -0.00265 0.00504 92 3PZ -0.00337 -0.00267 -0.00751 0.00096 -0.00119 93 4XX -0.00091 0.00098 0.00069 0.00014 -0.00029 94 4YY -0.00020 0.00039 0.00064 -0.00007 0.00012 95 4ZZ 0.00066 -0.00090 -0.00134 0.00013 -0.00040 96 4XY 0.00005 0.00011 -0.00020 -0.00014 0.00034 97 4XZ -0.00083 0.00130 0.00175 0.00013 -0.00031 98 4YZ -0.00029 0.00010 0.00041 0.00001 0.00011 99 11 C 1S 0.00047 -0.00132 -0.00232 0.00035 -0.00036 100 2S 0.00574 0.00099 0.00125 -0.00090 0.00121 101 2PX 0.00507 -0.00110 -0.00626 -0.00001 0.00059 102 2PY -0.00096 -0.00170 -0.00757 0.00021 -0.00149 103 2PZ -0.00807 -0.00124 -0.00091 0.00074 -0.00001 104 3S -0.00086 0.01426 0.01826 -0.00139 0.00520 105 3PX -0.00370 0.00070 -0.00230 0.00066 -0.00116 106 3PY 0.00288 -0.00473 -0.00674 0.00031 -0.00169 107 3PZ -0.00761 -0.00306 -0.00339 0.00119 -0.00312 108 4XX 0.00068 -0.00050 -0.00091 0.00004 -0.00018 109 4YY 0.00065 -0.00037 -0.00020 -0.00004 0.00000 110 4ZZ -0.00135 0.00053 0.00066 -0.00007 0.00014 111 4XY 0.00020 0.00014 -0.00005 -0.00020 0.00047 112 4XZ 0.00176 -0.00044 -0.00083 -0.00011 0.00016 113 4YZ -0.00041 0.00009 0.00029 0.00014 -0.00015 114 12 C 1S 0.00675 -0.00217 -0.00428 -0.00022 -0.00033 115 2S -0.01325 0.00570 0.00823 -0.00083 0.00190 116 2PX -0.02743 0.01883 0.02241 -0.00029 0.00261 117 2PY 0.00704 -0.00819 -0.01238 0.00057 -0.00159 118 2PZ 0.02829 -0.01268 -0.02170 -0.00037 -0.00241 119 3S -0.02522 0.00325 0.00515 0.00478 -0.01173 120 3PX -0.02497 0.01988 0.02249 0.00034 0.00063 121 3PY 0.01130 0.00388 0.00373 -0.00292 0.00709 122 3PZ 0.01832 -0.01163 -0.01649 -0.00038 -0.00261 123 4XX 0.00128 -0.00039 -0.00119 0.00005 0.00009 124 4YY -0.00061 -0.00023 -0.00023 -0.00013 0.00025 125 4ZZ 0.00053 0.00048 0.00102 -0.00024 0.00047 126 4XY 0.00025 0.00024 0.00025 -0.00001 0.00007 127 4XZ -0.00071 0.00001 0.00013 -0.00001 -0.00013 128 4YZ -0.00067 -0.00028 -0.00010 0.00001 0.00003 129 13 C 1S 0.00005 0.00040 0.00059 0.00003 0.00010 130 2S -0.00131 -0.00107 -0.00060 0.00038 -0.00105 131 2PX -0.01972 0.00590 0.02536 -0.00238 0.00425 132 2PY 0.00414 0.00079 0.00060 0.00041 -0.00032 133 2PZ 0.00500 -0.00432 -0.01694 0.00198 -0.00298 134 3S -0.00195 0.00816 0.00621 -0.00543 0.01364 135 3PX -0.01157 0.00940 0.02185 -0.00314 0.00674 136 3PY 0.00512 -0.00346 -0.00530 0.00232 -0.00621 137 3PZ 0.00926 -0.00178 -0.01227 0.00044 0.00084 138 4XX -0.00140 0.00094 0.00117 0.00000 0.00009 139 4YY 0.00026 -0.00043 -0.00052 -0.00004 0.00004 140 4ZZ 0.00141 -0.00018 -0.00024 0.00000 -0.00011 141 4XY -0.00166 0.00128 0.00125 0.00015 -0.00016 142 4XZ -0.00025 0.00016 0.00024 -0.00004 0.00009 143 4YZ 0.00089 -0.00121 -0.00070 -0.00002 -0.00007 144 14 C 1S 0.00059 0.00083 0.00006 0.00025 -0.00129 145 2S -0.00059 -0.00297 -0.00133 -0.00139 0.00317 146 2PX 0.02536 -0.02681 -0.01963 -0.00321 0.00263 147 2PY -0.00063 -0.00212 -0.00408 0.00047 -0.00153 148 2PZ -0.01692 0.02055 0.00488 0.00086 0.00027 149 3S 0.00615 -0.00652 -0.00205 0.00079 -0.00746 150 3PX 0.02182 -0.02163 -0.01154 -0.00141 -0.00211 151 3PY 0.00526 -0.00339 -0.00511 0.00425 -0.00988 152 3PZ -0.01228 0.01686 0.00914 0.00192 -0.00331 153 4XX 0.00117 -0.00102 -0.00139 0.00007 -0.00017 154 4YY -0.00052 0.00002 0.00026 -0.00006 0.00022 155 4ZZ -0.00024 0.00110 0.00140 -0.00013 0.00056 156 4XY -0.00126 0.00076 0.00166 0.00001 0.00003 157 4XZ 0.00024 -0.00068 -0.00025 -0.00007 0.00008 158 4YZ 0.00070 -0.00058 -0.00089 0.00018 -0.00030 159 15 C 1S -0.00428 0.00599 0.00672 -0.00006 0.00144 160 2S 0.00821 -0.01490 -0.01321 0.00124 -0.00356 161 2PX 0.02247 -0.02502 -0.02729 0.00403 -0.00920 162 2PY 0.01243 -0.00208 -0.00709 0.00015 -0.00011 163 2PZ -0.02171 0.02145 0.02813 0.00063 0.00159 164 3S 0.00517 -0.01932 -0.02501 -0.00071 0.00712 165 3PX 0.02252 -0.02448 -0.02489 -0.00229 0.00370 166 3PY -0.00366 -0.00640 -0.01123 -0.00273 0.00815 167 3PZ -0.01653 0.01186 0.01822 -0.00409 0.00911 168 4XX -0.00120 0.00237 0.00128 0.00035 -0.00046 169 4YY -0.00023 -0.00130 -0.00061 0.00017 -0.00051 170 4ZZ 0.00102 0.00016 0.00053 0.00016 -0.00055 171 4XY -0.00025 -0.00041 -0.00025 0.00005 -0.00017 172 4XZ 0.00013 -0.00177 -0.00071 -0.00011 0.00025 173 4YZ 0.00010 0.00041 0.00066 0.00000 0.00013 174 16 H 1S -0.00698 0.00506 0.00719 0.00248 -0.00572 175 2S -0.01089 0.01531 0.01710 -0.00390 0.00520 176 17 H 1S -0.00981 0.00248 0.00465 0.00058 -0.00069 177 2S -0.01721 0.00446 0.00590 0.00121 -0.00104 178 18 H 1S -0.00437 -0.00202 -0.00284 0.00027 -0.00065 179 2S -0.00118 -0.00895 -0.01063 0.00064 -0.00182 180 19 H 1S 0.00432 0.00095 -0.00011 -0.00010 0.00005 181 2S 0.00497 0.00361 0.00234 -0.00077 0.00190 182 20 H 1S -0.00009 -0.00193 0.00431 0.00019 0.00028 183 2S 0.00234 -0.00036 0.00493 0.00148 -0.00269 184 21 H 1S -0.00285 -0.00803 -0.00432 0.00030 -0.00115 185 2S -0.01062 -0.00414 -0.00114 -0.00251 0.00538 186 22 H 1S 0.00722 -0.00256 -0.00697 -0.00029 0.00059 187 2S 0.01716 -0.00621 -0.01088 -0.00186 0.00405 188 23 H 1S 0.00466 -0.00510 -0.00974 -0.00177 0.00219 189 2S 0.00592 -0.01064 -0.01714 -0.00270 0.00418 56 57 58 59 60 56 2PX 0.64792 57 2PY -0.02579 0.66571 58 2PZ -0.13783 -0.04098 0.71641 59 3S 0.04936 -0.22003 0.05272 0.75616 60 3PX 0.40598 -0.03477 -0.15874 0.03225 0.26576 61 3PY -0.03527 0.42242 -0.03762 -0.14008 -0.03216 62 3PZ -0.14602 -0.04615 0.46270 0.04136 -0.13783 63 4XX -0.01347 -0.00531 0.00322 -0.00420 -0.00784 64 4YY 0.00250 0.04106 -0.00245 -0.01836 0.00029 65 4ZZ 0.00533 -0.00589 -0.00730 -0.00645 0.00400 66 4XY 0.02796 -0.00807 -0.00450 0.00489 0.01726 67 4XZ -0.00235 0.00090 -0.00742 0.00741 -0.00076 68 4YZ -0.00402 -0.00307 0.02923 0.00412 -0.00508 69 9 O 1S -0.00451 0.01105 -0.00932 -0.01295 -0.00662 70 2S 0.00771 -0.02889 0.01772 0.02677 0.01437 71 2PX 0.00554 0.00096 -0.01627 0.03679 0.00627 72 2PY -0.00089 0.13550 -0.00560 0.05938 -0.00132 73 2PZ -0.01622 0.00585 0.00702 0.07080 -0.00568 74 3S 0.03681 -0.05941 0.07058 0.08394 0.02856 75 3PX 0.00625 0.00137 -0.00569 0.02855 0.00660 76 3PY -0.00190 0.10448 -0.01074 0.02902 -0.00114 77 3PZ -0.00997 0.00181 0.01672 0.05957 -0.00632 78 4XX -0.00140 -0.00226 -0.00269 -0.00148 -0.00031 79 4YY 0.00051 0.00223 0.00073 -0.00513 -0.00009 80 4ZZ -0.00158 -0.00197 -0.00341 0.00135 -0.00074 81 4XY -0.00037 -0.00332 0.00069 -0.00244 0.00008 82 4XZ -0.00132 -0.00299 -0.00072 -0.00059 -0.00070 83 4YZ 0.00020 -0.00194 -0.00060 -0.00258 -0.00036 84 10 C 1S -0.00380 -0.00114 0.00312 -0.00116 -0.00097 85 2S 0.01216 -0.00117 -0.00877 -0.00489 0.00699 86 2PX 0.01822 0.00507 -0.02212 -0.02702 0.01209 87 2PY -0.00615 -0.00452 0.00846 0.00434 -0.00447 88 2PZ -0.00593 0.00074 -0.00280 0.01800 -0.00653 89 3S 0.01258 0.03109 -0.02068 -0.02748 0.00881 90 3PX 0.01346 0.01813 -0.03042 -0.01421 0.01046 91 3PY -0.01907 -0.00899 0.03011 0.00735 -0.01351 92 3PZ 0.02773 0.01367 -0.04814 0.00311 0.01959 93 4XX -0.00093 0.00024 0.00025 -0.00059 -0.00078 94 4YY -0.00022 -0.00054 0.00078 0.00044 -0.00045 95 4ZZ 0.00224 -0.00010 -0.00182 -0.00016 0.00192 96 4XY -0.00076 -0.00014 0.00110 0.00080 -0.00051 97 4XZ 0.00009 -0.00041 0.00040 -0.00116 -0.00035 98 4YZ -0.00011 -0.00024 0.00069 -0.00073 0.00011 99 11 C 1S 0.00404 0.00108 -0.00486 -0.00302 0.00391 100 2S -0.00893 -0.00205 0.01105 0.00784 -0.00955 101 2PX 0.00209 -0.00350 0.00418 -0.00132 0.00212 102 2PY -0.00087 0.00314 -0.00131 0.00366 -0.00075 103 2PZ 0.00994 0.00005 -0.00779 -0.01231 0.01199 104 3S -0.02586 -0.00371 0.01647 0.00764 -0.02373 105 3PX 0.00457 -0.01138 0.00981 -0.00273 0.00319 106 3PY -0.00795 0.00147 0.00788 0.00056 -0.00613 107 3PZ 0.00209 -0.00664 0.00187 -0.01042 0.00365 108 4XX 0.00035 -0.00002 -0.00015 -0.00035 0.00055 109 4YY 0.00056 -0.00024 -0.00030 0.00020 0.00032 110 4ZZ 0.00002 0.00066 -0.00126 -0.00016 0.00000 111 4XY -0.00080 -0.00022 0.00112 0.00093 -0.00060 112 4XZ -0.00059 -0.00033 0.00133 0.00111 -0.00060 113 4YZ 0.00081 0.00016 -0.00077 -0.00109 0.00079 114 12 C 1S 0.00196 -0.00012 -0.00038 0.00417 0.00087 115 2S -0.01055 0.00069 0.00620 0.00260 -0.00952 116 2PX -0.00509 0.00507 -0.01086 -0.00467 -0.00798 117 2PY 0.00636 -0.00593 0.00506 -0.00356 0.00668 118 2PZ 0.00385 -0.00209 0.00368 0.01629 0.00036 119 3S 0.01344 -0.01505 -0.00946 -0.02206 0.00993 120 3PX -0.00600 0.01029 -0.00672 -0.00574 -0.00766 121 3PY -0.01725 0.00351 0.01297 0.01074 -0.01274 122 3PZ 0.00465 -0.00630 0.01135 0.01419 0.00164 123 4XX 0.00284 0.00058 -0.00301 -0.00127 0.00285 124 4YY -0.00074 -0.00051 0.00126 0.00029 -0.00057 125 4ZZ -0.00252 0.00016 0.00186 0.00152 -0.00228 126 4XY -0.00087 0.00024 0.00054 -0.00019 -0.00059 127 4XZ -0.00149 -0.00051 0.00179 0.00050 -0.00135 128 4YZ 0.00036 0.00001 -0.00037 -0.00001 0.00031 129 13 C 1S 0.00146 -0.00082 -0.00083 -0.00063 0.00134 130 2S -0.00391 -0.00068 0.00295 -0.00216 -0.00260 131 2PX -0.04306 -0.00106 0.03265 0.01708 -0.03881 132 2PY 0.00711 -0.00081 -0.00413 -0.00386 0.00824 133 2PZ 0.03019 0.00202 -0.02211 -0.01805 0.03036 134 3S -0.02279 0.01674 0.01056 0.01899 -0.01860 135 3PX -0.04394 0.00763 0.03170 0.01955 -0.03928 136 3PY 0.01554 -0.00399 -0.00337 -0.00642 0.01312 137 3PZ 0.02320 0.01236 -0.02613 -0.00831 0.02233 138 4XX 0.00031 -0.00001 -0.00068 -0.00044 0.00021 139 4YY -0.00041 -0.00024 0.00034 0.00028 -0.00032 140 4ZZ -0.00058 -0.00028 0.00066 0.00054 -0.00046 141 4XY -0.00003 0.00001 0.00025 -0.00178 0.00025 142 4XZ -0.00051 0.00026 0.00007 0.00022 -0.00043 143 4YZ 0.00033 -0.00006 0.00020 0.00067 0.00026 144 14 C 1S 0.00316 0.00082 -0.00061 0.00114 0.00189 145 2S -0.01245 0.00223 0.00106 0.00790 -0.01050 146 2PX -0.00850 0.00005 0.00171 0.03867 -0.01367 147 2PY 0.00183 0.00069 0.00195 -0.00183 0.00021 148 2PZ -0.00688 -0.00066 0.00447 -0.01425 -0.00372 149 3S -0.01253 -0.03846 0.04554 0.00167 -0.01057 150 3PX -0.00809 -0.01578 0.02043 0.02446 -0.01116 151 3PY 0.01631 0.00469 -0.00929 -0.01276 0.01249 152 3PZ -0.00859 -0.01123 0.01848 -0.01831 -0.00384 153 4XX 0.00235 0.00047 -0.00184 -0.00011 0.00200 154 4YY -0.00167 0.00014 0.00100 0.00019 -0.00129 155 4ZZ -0.00253 0.00020 0.00209 0.00009 -0.00180 156 4XY -0.00170 -0.00006 0.00140 -0.00011 -0.00142 157 4XZ -0.00035 -0.00047 0.00009 0.00016 -0.00017 158 4YZ 0.00253 0.00052 -0.00236 -0.00123 0.00240 159 15 C 1S -0.00870 -0.00185 0.00814 -0.00561 -0.00392 160 2S 0.01380 0.00158 -0.00917 -0.00091 0.00999 161 2PX 0.06019 0.00863 -0.05236 -0.01761 0.05170 162 2PY 0.01145 -0.00099 -0.01314 -0.00056 0.01067 163 2PZ -0.01993 -0.00436 0.02774 -0.01788 -0.01447 164 3S 0.05999 0.03809 -0.09356 0.00110 0.04681 165 3PX 0.03309 -0.01203 -0.02394 0.00859 0.02869 166 3PY 0.03521 0.00562 -0.05506 0.00726 0.02786 167 3PZ -0.03600 -0.01762 0.04415 0.00833 -0.02874 168 4XX -0.00292 -0.00032 0.00200 -0.00246 -0.00148 169 4YY 0.00016 0.00000 0.00057 0.00011 -0.00020 170 4ZZ 0.00087 0.00000 0.00045 0.00027 0.00035 171 4XY 0.00093 -0.00031 0.00014 -0.00047 0.00083 172 4XZ 0.00017 0.00046 -0.00175 0.00070 -0.00011 173 4YZ -0.00009 -0.00005 0.00007 -0.00070 0.00009 174 16 H 1S 0.00292 0.00146 -0.00478 -0.01335 -0.00016 175 2S -0.03408 -0.03731 0.06462 0.00938 -0.02982 176 17 H 1S 0.00313 0.00275 -0.00693 -0.00619 0.00336 177 2S 0.01766 0.00417 -0.02059 -0.01249 0.01547 178 18 H 1S -0.00043 -0.00415 0.00616 -0.00284 -0.00001 179 2S 0.00854 -0.00308 0.00133 -0.00271 0.00716 180 19 H 1S -0.00034 0.00008 -0.00141 0.00235 -0.00114 181 2S -0.00464 0.00424 -0.00295 0.00494 -0.00491 182 20 H 1S 0.00315 -0.00016 -0.00406 -0.00398 0.00455 183 2S 0.00743 -0.00121 -0.00155 -0.00954 0.00837 184 21 H 1S 0.00312 0.00246 -0.00082 0.00162 0.00070 185 2S -0.00055 -0.00900 -0.00038 0.01043 -0.00214 186 22 H 1S -0.00035 -0.00239 0.00405 0.00245 0.00061 187 2S 0.00768 0.00836 -0.00691 0.01127 0.00769 188 23 H 1S -0.00116 0.00041 -0.00144 0.01642 -0.00080 189 2S -0.00434 -0.00208 0.00442 0.01707 -0.00079 61 62 63 64 65 61 3PY 0.26986 62 3PZ -0.03454 0.30840 63 4XX -0.00286 0.00301 0.00104 64 4YY 0.02560 -0.00326 -0.00033 0.00294 65 4ZZ -0.00371 -0.00471 0.00002 -0.00023 0.00079 66 4XY -0.00593 -0.00506 -0.00037 -0.00030 0.00034 67 4XZ 0.00086 -0.00424 0.00009 -0.00005 0.00011 68 4YZ -0.00251 0.01811 0.00023 -0.00015 -0.00019 69 9 O 1S 0.00454 -0.01027 0.00031 0.00035 -0.00024 70 2S -0.01242 0.02058 -0.00032 -0.00120 0.00068 71 2PX 0.00196 -0.01000 -0.00140 0.00051 -0.00158 72 2PY 0.10448 -0.00165 0.00226 -0.00223 0.00197 73 2PZ 0.01093 0.01672 -0.00269 0.00072 -0.00342 74 3S -0.02905 0.05943 -0.00148 -0.00514 0.00136 75 3PX 0.00118 -0.00632 -0.00031 -0.00009 -0.00074 76 3PY 0.07828 -0.00611 0.00118 -0.00014 0.00093 77 3PZ 0.00624 0.02061 -0.00184 -0.00022 -0.00230 78 4XX -0.00118 -0.00184 0.00050 -0.00026 -0.00004 79 4YY 0.00014 -0.00021 -0.00026 0.00085 -0.00029 80 4ZZ -0.00094 -0.00229 -0.00004 -0.00029 0.00025 81 4XY -0.00244 0.00040 -0.00010 -0.00011 0.00002 82 4XZ -0.00180 -0.00023 0.00005 -0.00015 0.00008 83 4YZ -0.00155 -0.00015 0.00000 -0.00014 0.00004 84 10 C 1S -0.00086 0.00116 0.00046 0.00040 0.00021 85 2S -0.00247 -0.00346 -0.00072 -0.00041 0.00056 86 2PX -0.00198 -0.01267 -0.00019 -0.00023 0.00142 87 2PY -0.00335 0.00585 0.00039 -0.00003 -0.00010 88 2PZ 0.00534 -0.00683 0.00000 -0.00064 -0.00159 89 3S 0.01880 -0.01349 -0.00045 0.00149 -0.00030 90 3PX 0.00960 -0.01983 -0.00034 0.00081 0.00048 91 3PY -0.00614 0.02008 0.00079 -0.00051 -0.00047 92 3PZ 0.01102 -0.03596 -0.00089 0.00055 -0.00017 93 4XX 0.00013 0.00033 -0.00003 -0.00002 0.00005 94 4YY -0.00037 0.00083 -0.00008 -0.00001 0.00006 95 4ZZ 0.00007 -0.00189 0.00010 0.00000 -0.00010 96 4XY 0.00004 0.00072 0.00001 0.00003 -0.00003 97 4XZ -0.00063 0.00109 -0.00016 0.00000 0.00024 98 4YZ -0.00034 0.00072 0.00002 0.00004 0.00005 99 11 C 1S 0.00036 -0.00479 0.00039 0.00020 0.00013 100 2S -0.00119 0.00936 -0.00038 -0.00039 0.00007 101 2PX -0.00402 0.00349 0.00086 -0.00015 -0.00014 102 2PY 0.00360 -0.00253 -0.00007 -0.00010 -0.00042 103 2PZ -0.00175 -0.00682 0.00102 0.00069 -0.00005 104 3S -0.00327 0.01706 -0.00093 -0.00005 0.00064 105 3PX -0.00885 0.00547 0.00070 -0.00042 -0.00017 106 3PY 0.00121 0.00420 0.00017 -0.00011 -0.00045 107 3PZ -0.00585 -0.00024 0.00061 0.00010 0.00006 108 4XX 0.00000 -0.00026 0.00007 0.00001 -0.00005 109 4YY -0.00020 -0.00007 -0.00005 -0.00003 0.00001 110 4ZZ 0.00047 -0.00093 -0.00002 0.00003 0.00004 111 4XY -0.00006 0.00079 0.00004 0.00000 -0.00004 112 4XZ -0.00009 0.00110 -0.00003 -0.00006 -0.00004 113 4YZ -0.00008 -0.00050 0.00003 0.00005 0.00005 114 12 C 1S 0.00084 -0.00100 0.00014 -0.00035 -0.00059 115 2S 0.00063 0.00697 -0.00070 0.00001 0.00049 116 2PX 0.00069 -0.00652 -0.00054 0.00039 0.00162 117 2PY -0.00535 0.00313 0.00032 -0.00001 -0.00047 118 2PZ 0.00211 0.00014 -0.00035 -0.00100 -0.00143 119 3S -0.01204 -0.00814 -0.00027 -0.00009 0.00113 120 3PX 0.00556 -0.00202 -0.00061 0.00059 0.00155 121 3PY 0.00295 0.01205 -0.00014 0.00005 -0.00034 122 3PZ -0.00120 0.00637 -0.00022 -0.00109 -0.00116 123 4XX 0.00038 -0.00271 0.00027 0.00006 -0.00011 124 4YY -0.00046 0.00102 -0.00002 -0.00002 -0.00001 125 4ZZ 0.00020 0.00156 -0.00012 -0.00004 0.00003 126 4XY 0.00018 0.00056 -0.00002 0.00003 0.00002 127 4XZ -0.00030 0.00155 -0.00009 -0.00004 0.00003 128 4YZ -0.00001 -0.00033 0.00000 0.00001 -0.00001 129 13 C 1S -0.00076 -0.00103 0.00009 0.00004 0.00015 130 2S -0.00014 0.00345 -0.00010 0.00005 -0.00011 131 2PX -0.00035 0.03018 -0.00275 -0.00045 0.00128 132 2PY -0.00030 -0.00422 0.00069 0.00012 0.00009 133 2PZ 0.00159 -0.01988 0.00236 0.00073 -0.00097 134 3S 0.01304 0.01221 -0.00049 0.00033 -0.00011 135 3PX 0.00580 0.02969 -0.00242 -0.00017 0.00105 136 3PY -0.00228 -0.00474 0.00064 -0.00018 -0.00029 137 3PZ 0.00878 -0.02176 0.00161 0.00088 -0.00081 138 4XX -0.00012 -0.00053 0.00002 0.00002 0.00007 139 4YY -0.00018 0.00030 -0.00002 -0.00002 -0.00002 140 4ZZ -0.00004 0.00051 -0.00001 -0.00004 -0.00003 141 4XY -0.00020 0.00043 0.00007 0.00007 0.00009 142 4XZ 0.00024 0.00015 -0.00002 0.00000 0.00001 143 4YZ 0.00007 0.00008 -0.00004 -0.00003 -0.00008 144 14 C 1S 0.00094 -0.00173 -0.00008 -0.00033 -0.00035 145 2S 0.00179 0.00209 -0.00055 -0.00005 0.00000 146 2PX 0.00429 -0.00207 -0.00230 -0.00141 -0.00131 147 2PY 0.00011 0.00177 -0.00019 -0.00003 -0.00039 148 2PZ -0.00181 0.00526 0.00099 0.00070 0.00115 149 3S -0.02537 0.03123 0.00069 -0.00216 -0.00044 150 3PX -0.00767 0.01275 -0.00147 -0.00173 -0.00103 151 3PY 0.00281 -0.00868 0.00013 0.00044 -0.00032 152 3PZ -0.00921 0.01385 0.00155 0.00006 0.00067 153 4XX 0.00036 -0.00202 0.00013 0.00000 -0.00012 154 4YY 0.00012 0.00108 -0.00005 0.00002 0.00001 155 4ZZ 0.00005 0.00199 -0.00002 0.00003 0.00007 156 4XY -0.00014 0.00139 -0.00009 0.00000 0.00009 157 4XZ -0.00034 0.00012 0.00000 -0.00002 0.00001 158 4YZ 0.00032 -0.00209 0.00014 0.00005 -0.00008 159 15 C 1S -0.00167 0.00723 0.00025 0.00041 0.00077 160 2S 0.00082 -0.00760 -0.00022 0.00028 -0.00013 161 2PX 0.00517 -0.04915 0.00249 0.00014 -0.00221 162 2PY -0.00135 -0.01411 0.00102 -0.00053 -0.00025 163 2PZ -0.00724 0.03125 -0.00083 0.00077 0.00242 164 3S 0.02467 -0.06947 -0.00102 0.00234 0.00015 165 3PX -0.00705 -0.02563 0.00167 -0.00115 -0.00190 166 3PY 0.00352 -0.04135 -0.00027 0.00012 0.00022 167 3PZ -0.01326 0.04027 -0.00089 -0.00071 0.00145 168 4XX -0.00033 0.00128 0.00033 -0.00001 -0.00001 169 4YY 0.00005 0.00055 -0.00011 0.00002 -0.00003 170 4ZZ 0.00008 0.00015 -0.00007 -0.00005 -0.00002 171 4XY -0.00030 -0.00014 0.00008 -0.00002 -0.00004 172 4XZ 0.00019 -0.00076 -0.00020 0.00001 0.00007 173 4YZ -0.00017 0.00036 0.00001 0.00004 0.00006 174 16 H 1S -0.00175 -0.00078 -0.00054 -0.00055 0.00098 175 2S -0.02637 0.04876 0.00006 -0.00277 0.00099 176 17 H 1S 0.00131 -0.00539 0.00001 0.00039 0.00029 177 2S 0.00145 -0.01641 0.00042 0.00062 0.00048 178 18 H 1S -0.00404 0.00530 -0.00014 0.00004 0.00006 179 2S -0.00309 0.00039 0.00008 -0.00003 -0.00024 180 19 H 1S 0.00027 -0.00126 -0.00010 -0.00015 0.00007 181 2S 0.00317 -0.00195 -0.00029 0.00000 0.00022 182 20 H 1S -0.00078 -0.00269 0.00029 0.00012 0.00003 183 2S -0.00169 -0.00186 0.00063 0.00018 -0.00002 184 21 H 1S 0.00216 0.00107 -0.00077 0.00045 -0.00011 185 2S -0.00529 0.00269 -0.00088 -0.00030 0.00018 186 22 H 1S -0.00185 0.00295 0.00050 -0.00015 -0.00026 187 2S 0.00727 -0.00401 0.00018 0.00006 -0.00050 188 23 H 1S 0.00446 -0.00561 0.00021 -0.00032 -0.00157 189 2S 0.00282 -0.00444 0.00130 -0.00042 -0.00217 66 67 68 69 70 66 4XY 0.00161 67 4XZ -0.00008 0.00045 68 4YZ 0.00006 -0.00028 0.00151 69 9 O 1S -0.00079 0.00022 -0.00075 2.07557 70 2S 0.00193 -0.00068 0.00177 -0.17799 0.50358 71 2PX 0.00037 -0.00132 -0.00019 -0.01251 0.02850 72 2PY -0.00332 0.00299 -0.00195 -0.03972 0.07464 73 2PZ -0.00070 -0.00072 0.00060 -0.00482 0.00383 74 3S 0.00244 -0.00058 0.00257 -0.24523 0.59250 75 3PX -0.00007 -0.00070 0.00036 -0.00937 0.02091 76 3PY -0.00244 0.00179 -0.00156 -0.02573 0.04922 77 3PZ -0.00041 -0.00023 0.00015 -0.00455 0.00468 78 4XX 0.00010 0.00005 0.00000 -0.01520 -0.00285 79 4YY 0.00011 -0.00015 0.00014 -0.01268 -0.00833 80 4ZZ -0.00002 0.00008 -0.00005 -0.01397 -0.00548 81 4XY -0.00029 -0.00001 -0.00012 0.00150 -0.00344 82 4XZ 0.00001 0.00004 -0.00002 -0.00371 0.00792 83 4YZ -0.00012 0.00002 -0.00034 0.00140 -0.00292 84 10 C 1S -0.00008 0.00030 0.00031 0.00035 -0.00037 85 2S 0.00060 -0.00048 -0.00067 -0.00090 0.00121 86 2PX 0.00078 -0.00179 -0.00146 -0.00001 0.00059 87 2PY -0.00045 0.00033 0.00046 -0.00021 0.00149 88 2PZ -0.00066 0.00045 -0.00005 0.00074 -0.00001 89 3S 0.00034 -0.00070 -0.00142 -0.00140 0.00521 90 3PX 0.00029 -0.00073 -0.00148 0.00066 -0.00117 91 3PY -0.00084 -0.00010 0.00139 -0.00032 0.00171 92 3PZ 0.00070 0.00054 -0.00193 0.00120 -0.00313 93 4XX -0.00005 -0.00003 0.00000 0.00004 -0.00018 94 4YY -0.00001 0.00002 -0.00001 -0.00004 0.00000 95 4ZZ 0.00010 0.00001 -0.00001 -0.00007 0.00014 96 4XY -0.00004 0.00007 0.00006 0.00020 -0.00047 97 4XZ 0.00003 -0.00005 -0.00007 -0.00011 0.00016 98 4YZ 0.00002 -0.00001 0.00002 -0.00014 0.00015 99 11 C 1S 0.00012 -0.00004 -0.00012 -0.00055 0.00228 100 2S -0.00032 0.00003 0.00005 0.00098 -0.00251 101 2PX 0.00016 -0.00017 -0.00007 0.00447 -0.00960 102 2PY 0.00007 -0.00007 -0.00019 0.00124 -0.00339 103 2PZ 0.00049 -0.00004 0.00002 -0.00164 0.00098 104 3S -0.00066 0.00026 0.00011 0.00838 -0.01857 105 3PX 0.00030 -0.00021 0.00039 0.00231 -0.00415 106 3PY -0.00028 -0.00025 0.00016 0.00264 -0.00503 107 3PZ 0.00015 -0.00019 0.00026 0.00095 -0.00117 108 4XX 0.00001 -0.00001 0.00000 0.00014 -0.00029 109 4YY 0.00001 -0.00001 -0.00005 -0.00007 0.00012 110 4ZZ 0.00001 0.00001 0.00000 0.00013 -0.00040 111 4XY -0.00002 0.00005 0.00005 0.00014 -0.00034 112 4XZ -0.00002 -0.00001 -0.00002 0.00013 -0.00031 113 4YZ 0.00005 -0.00001 -0.00001 -0.00001 -0.00010 114 12 C 1S -0.00006 -0.00001 0.00000 -0.00006 0.00144 115 2S -0.00032 0.00012 0.00005 0.00125 -0.00358 116 2PX 0.00007 0.00024 0.00046 0.00405 -0.00924 117 2PY -0.00005 -0.00009 -0.00022 -0.00016 0.00011 118 2PZ -0.00023 -0.00015 -0.00047 0.00063 0.00160 119 3S 0.00078 -0.00042 0.00012 -0.00072 0.00712 120 3PX 0.00003 0.00039 0.00021 -0.00230 0.00370 121 3PY -0.00066 0.00024 0.00012 0.00276 -0.00819 122 3PZ -0.00012 -0.00009 -0.00030 -0.00410 0.00913 123 4XX 0.00012 -0.00002 0.00002 0.00035 -0.00046 124 4YY -0.00005 0.00001 0.00000 0.00017 -0.00051 125 4ZZ -0.00008 0.00002 0.00004 0.00017 -0.00055 126 4XY -0.00001 0.00000 0.00001 -0.00005 0.00017 127 4XZ -0.00007 0.00001 -0.00002 -0.00011 0.00025 128 4YZ 0.00001 0.00000 -0.00002 0.00000 -0.00013 129 13 C 1S 0.00003 0.00002 0.00002 0.00025 -0.00130 130 2S -0.00009 -0.00004 -0.00009 -0.00140 0.00318 131 2PX -0.00141 0.00041 0.00003 -0.00322 0.00264 132 2PY 0.00026 -0.00002 0.00013 -0.00047 0.00154 133 2PZ 0.00123 -0.00035 -0.00002 0.00086 0.00028 134 3S -0.00099 0.00059 -0.00005 0.00079 -0.00744 135 3PX -0.00170 0.00058 0.00005 -0.00142 -0.00209 136 3PY 0.00061 -0.00016 -0.00005 -0.00426 0.00990 137 3PZ 0.00084 -0.00001 -0.00032 0.00192 -0.00329 138 4XX 0.00003 0.00001 0.00003 0.00007 -0.00017 139 4YY -0.00003 0.00000 -0.00002 -0.00006 0.00022 140 4ZZ -0.00003 0.00000 0.00000 -0.00013 0.00056 141 4XY 0.00002 -0.00001 0.00006 -0.00001 -0.00003 142 4XZ -0.00002 0.00001 0.00000 -0.00007 0.00008 143 4YZ 0.00001 -0.00001 -0.00005 -0.00018 0.00030 144 14 C 1S 0.00003 0.00017 -0.00007 0.00003 0.00010 145 2S -0.00064 0.00006 -0.00021 0.00038 -0.00105 146 2PX -0.00059 0.00018 -0.00132 -0.00239 0.00426 147 2PY 0.00017 -0.00001 -0.00016 -0.00041 0.00031 148 2PZ -0.00032 0.00009 0.00089 0.00198 -0.00298 149 3S 0.00004 -0.00101 0.00163 -0.00543 0.01365 150 3PX -0.00020 -0.00032 -0.00030 -0.00315 0.00674 151 3PY 0.00066 -0.00012 -0.00037 -0.00232 0.00620 152 3PZ -0.00002 -0.00034 0.00150 0.00044 0.00085 153 4XX 0.00009 -0.00002 -0.00002 0.00000 0.00009 154 4YY -0.00007 0.00001 0.00000 -0.00004 0.00004 155 4ZZ -0.00009 0.00003 0.00006 0.00000 -0.00011 156 4XY -0.00006 0.00001 0.00002 -0.00015 0.00016 157 4XZ 0.00000 -0.00002 0.00001 -0.00004 0.00009 158 4YZ 0.00010 -0.00002 -0.00002 0.00002 0.00007 159 15 C 1S -0.00030 0.00009 0.00035 -0.00022 -0.00032 160 2S 0.00069 -0.00043 -0.00059 -0.00083 0.00189 161 2PX 0.00263 -0.00077 -0.00104 -0.00029 0.00260 162 2PY 0.00048 -0.00003 0.00015 -0.00057 0.00159 163 2PZ -0.00036 0.00006 0.00079 -0.00038 -0.00240 164 3S 0.00188 0.00061 -0.00342 0.00478 -0.01174 165 3PX 0.00172 -0.00059 -0.00027 0.00035 0.00061 166 3PY 0.00110 0.00050 -0.00176 0.00293 -0.00710 167 3PZ -0.00119 0.00008 0.00115 -0.00037 -0.00261 168 4XX -0.00010 -0.00002 0.00021 0.00005 0.00009 169 4YY -0.00001 -0.00003 -0.00004 -0.00013 0.00025 170 4ZZ 0.00005 0.00000 0.00000 -0.00024 0.00047 171 4XY 0.00003 -0.00003 0.00003 0.00001 -0.00007 172 4XZ -0.00002 -0.00005 -0.00017 -0.00001 -0.00013 173 4YZ 0.00002 0.00000 0.00002 -0.00001 -0.00003 174 16 H 1S 0.00014 -0.00117 -0.00064 -0.00029 0.00059 175 2S -0.00087 -0.00114 0.00220 -0.00186 0.00406 176 17 H 1S 0.00021 -0.00001 0.00001 -0.00177 0.00218 177 2S 0.00079 -0.00008 -0.00007 -0.00269 0.00416 178 18 H 1S -0.00017 0.00000 -0.00008 0.00030 -0.00116 179 2S 0.00002 -0.00006 -0.00028 -0.00252 0.00540 180 19 H 1S -0.00012 0.00005 0.00001 0.00019 0.00028 181 2S -0.00030 0.00015 0.00001 0.00148 -0.00270 182 20 H 1S 0.00020 -0.00012 0.00002 -0.00010 0.00005 183 2S 0.00051 -0.00021 0.00026 -0.00077 0.00191 184 21 H 1S 0.00008 -0.00013 -0.00054 0.00027 -0.00065 185 2S -0.00009 0.00014 -0.00048 0.00065 -0.00182 186 22 H 1S 0.00004 -0.00001 -0.00004 0.00247 -0.00571 187 2S 0.00018 0.00031 -0.00058 -0.00390 0.00520 188 23 H 1S -0.00023 0.00065 0.00028 0.00058 -0.00069 189 2S -0.00037 0.00047 0.00097 0.00121 -0.00103 71 72 73 74 75 71 2PX 0.64786 72 2PY 0.02602 0.66549 73 2PZ -0.13784 0.04097 0.71668 74 3S 0.04939 0.21995 0.05289 0.75617 75 3PX 0.40595 0.03507 -0.15868 0.03227 0.26575 76 3PY 0.03554 0.42225 0.03767 0.14004 0.03242 77 3PZ -0.14598 0.04616 0.46300 0.04146 -0.13777 78 4XX -0.01348 0.00530 0.00322 -0.00420 -0.00785 79 4YY 0.00248 -0.04104 -0.00244 -0.01835 0.00028 80 4ZZ 0.00534 0.00589 -0.00735 -0.00647 0.00401 81 4XY -0.02795 -0.00808 0.00450 -0.00491 -0.01726 82 4XZ -0.00239 -0.00090 -0.00742 0.00741 -0.00078 83 4YZ 0.00401 -0.00310 -0.02923 -0.00414 0.00508 84 10 C 1S 0.00403 -0.00108 -0.00486 -0.00302 0.00390 85 2S -0.00893 0.00202 0.01104 0.00783 -0.00955 86 2PX 0.00209 0.00350 0.00419 -0.00136 0.00213 87 2PY 0.00084 0.00314 0.00134 -0.00363 0.00072 88 2PZ 0.00991 -0.00003 -0.00774 -0.01228 0.01195 89 3S -0.02569 0.00377 0.01636 0.00765 -0.02359 90 3PX 0.00457 0.01137 0.00985 -0.00275 0.00319 91 3PY 0.00796 0.00147 -0.00791 -0.00053 0.00614 92 3PZ 0.00205 0.00660 0.00189 -0.01043 0.00361 93 4XX 0.00035 0.00002 -0.00015 -0.00035 0.00054 94 4YY 0.00056 0.00024 -0.00030 0.00020 0.00032 95 4ZZ 0.00002 -0.00066 -0.00126 -0.00016 0.00000 96 4XY 0.00080 -0.00022 -0.00112 -0.00093 0.00060 97 4XZ -0.00059 0.00033 0.00133 0.00111 -0.00059 98 4YZ -0.00081 0.00016 0.00077 0.00109 -0.00079 99 11 C 1S -0.00379 0.00113 0.00311 -0.00116 -0.00096 100 2S 0.01216 0.00119 -0.00877 -0.00487 0.00699 101 2PX 0.01821 -0.00504 -0.02212 -0.02701 0.01209 102 2PY 0.00614 -0.00450 -0.00844 -0.00436 0.00447 103 2PZ -0.00591 -0.00075 -0.00284 0.01800 -0.00653 104 3S 0.01243 -0.03110 -0.02059 -0.02750 0.00869 105 3PX 0.01345 -0.01806 -0.03044 -0.01420 0.01046 106 3PY 0.01905 -0.00888 -0.03005 -0.00733 0.01349 107 3PZ 0.02779 -0.01358 -0.04828 0.00316 0.01963 108 4XX -0.00092 -0.00024 0.00025 -0.00059 -0.00078 109 4YY -0.00022 0.00054 0.00078 0.00044 -0.00045 110 4ZZ 0.00224 0.00010 -0.00181 -0.00016 0.00192 111 4XY 0.00076 -0.00014 -0.00109 -0.00080 0.00051 112 4XZ 0.00009 0.00041 0.00039 -0.00116 -0.00034 113 4YZ 0.00011 -0.00023 -0.00069 0.00073 -0.00011 114 12 C 1S -0.00873 0.00185 0.00817 -0.00559 -0.00394 115 2S 0.01383 -0.00158 -0.00917 -0.00094 0.01002 116 2PX 0.06017 -0.00856 -0.05230 -0.01764 0.05167 117 2PY -0.01144 -0.00102 0.01311 0.00059 -0.01066 118 2PZ -0.01990 0.00432 0.02772 -0.01794 -0.01443 119 3S 0.06027 -0.03800 -0.09400 0.00111 0.04702 120 3PX 0.03299 0.01211 -0.02374 0.00865 0.02859 121 3PY -0.03530 0.00544 0.05517 -0.00732 -0.02793 122 3PZ -0.03605 0.01761 0.04427 0.00834 -0.02875 123 4XX -0.00294 0.00031 0.00201 -0.00246 -0.00149 124 4YY 0.00017 0.00000 0.00057 0.00010 -0.00019 125 4ZZ 0.00088 0.00001 0.00046 0.00027 0.00035 126 4XY -0.00094 -0.00031 -0.00014 0.00047 -0.00084 127 4XZ 0.00017 -0.00046 -0.00175 0.00071 -0.00012 128 4YZ 0.00009 -0.00005 -0.00007 0.00071 -0.00009 129 13 C 1S 0.00318 -0.00082 -0.00062 0.00114 0.00189 130 2S -0.01247 -0.00223 0.00104 0.00790 -0.01051 131 2PX -0.00855 -0.00005 0.00173 0.03878 -0.01373 132 2PY -0.00185 0.00070 -0.00194 0.00181 -0.00021 133 2PZ -0.00691 0.00066 0.00447 -0.01431 -0.00371 134 3S -0.01278 0.03841 0.04590 0.00172 -0.01077 135 3PX -0.00824 0.01578 0.02064 0.02458 -0.01130 136 3PY -0.01624 0.00469 0.00921 0.01278 -0.01243 137 3PZ -0.00868 0.01121 0.01860 -0.01834 -0.00390 138 4XX 0.00236 -0.00046 -0.00184 -0.00011 0.00200 139 4YY -0.00167 -0.00015 0.00099 0.00019 -0.00128 140 4ZZ -0.00254 -0.00020 0.00209 0.00009 -0.00180 141 4XY 0.00169 -0.00006 -0.00139 0.00011 0.00141 142 4XZ -0.00035 0.00047 0.00009 0.00016 -0.00017 143 4YZ -0.00253 0.00051 0.00235 0.00123 -0.00239 144 14 C 1S 0.00146 0.00082 -0.00083 -0.00062 0.00134 145 2S -0.00393 0.00067 0.00298 -0.00216 -0.00261 146 2PX -0.04298 0.00100 0.03254 0.01713 -0.03875 147 2PY -0.00709 -0.00082 0.00410 0.00388 -0.00824 148 2PZ 0.03010 -0.00198 -0.02200 -0.01807 0.03028 149 3S -0.02264 -0.01673 0.01034 0.01895 -0.01846 150 3PX -0.04378 -0.00770 0.03146 0.01954 -0.03914 151 3PY -0.01543 -0.00395 0.00328 0.00642 -0.01304 152 3PZ 0.02316 -0.01232 -0.02613 -0.00832 0.02229 153 4XX 0.00031 0.00001 -0.00068 -0.00044 0.00021 154 4YY -0.00041 0.00024 0.00034 0.00028 -0.00031 155 4ZZ -0.00058 0.00028 0.00066 0.00054 -0.00046 156 4XY 0.00003 0.00001 -0.00025 0.00178 -0.00025 157 4XZ -0.00051 -0.00026 0.00007 0.00022 -0.00043 158 4YZ -0.00033 -0.00006 -0.00020 -0.00067 -0.00025 159 15 C 1S 0.00195 0.00012 -0.00038 0.00417 0.00086 160 2S -0.01051 -0.00069 0.00617 0.00261 -0.00949 161 2PX -0.00513 -0.00505 -0.01084 -0.00465 -0.00801 162 2PY -0.00636 -0.00591 -0.00505 0.00353 -0.00668 163 2PZ 0.00385 0.00206 0.00365 0.01627 0.00036 164 3S 0.01335 0.01501 -0.00932 -0.02203 0.00986 165 3PX -0.00596 -0.01028 -0.00680 -0.00579 -0.00762 166 3PY 0.01713 0.00352 -0.01285 -0.01076 0.01264 167 3PZ 0.00465 0.00624 0.01132 0.01414 0.00164 168 4XX 0.00283 -0.00057 -0.00299 -0.00127 0.00284 169 4YY -0.00074 0.00051 0.00126 0.00029 -0.00057 170 4ZZ -0.00252 -0.00016 0.00185 0.00151 -0.00228 171 4XY 0.00087 0.00024 -0.00054 0.00020 0.00058 172 4XZ -0.00148 0.00050 0.00179 0.00050 -0.00134 173 4YZ -0.00035 0.00001 0.00037 0.00001 -0.00031 174 16 H 1S -0.00035 0.00238 0.00407 0.00244 0.00060 175 2S 0.00764 -0.00835 -0.00689 0.01128 0.00766 176 17 H 1S -0.00117 -0.00040 -0.00143 0.01642 -0.00081 177 2S -0.00434 0.00206 0.00444 0.01704 -0.00080 178 18 H 1S 0.00315 -0.00246 -0.00083 0.00161 0.00072 179 2S -0.00050 0.00906 -0.00039 0.01046 -0.00210 180 19 H 1S 0.00314 0.00017 -0.00405 -0.00398 0.00455 181 2S 0.00739 0.00120 -0.00148 -0.00955 0.00833 182 20 H 1S -0.00034 -0.00007 -0.00141 0.00234 -0.00114 183 2S -0.00460 -0.00423 -0.00301 0.00492 -0.00487 184 21 H 1S -0.00042 0.00412 0.00615 -0.00283 0.00000 185 2S 0.00849 0.00307 0.00136 -0.00273 0.00712 186 22 H 1S 0.00294 -0.00146 -0.00482 -0.01333 -0.00014 187 2S -0.03403 0.03717 0.06462 0.00935 -0.02977 188 23 H 1S 0.00313 -0.00274 -0.00692 -0.00617 0.00336 189 2S 0.01764 -0.00412 -0.02055 -0.01246 0.01544 76 77 78 79 80 76 3PY 0.26973 77 3PZ 0.03457 0.30866 78 4XX 0.00286 0.00301 0.00104 79 4YY -0.02559 -0.00326 -0.00033 0.00294 80 4ZZ 0.00371 -0.00474 0.00002 -0.00023 0.00079 81 4XY -0.00594 0.00505 0.00037 0.00030 -0.00034 82 4XZ -0.00087 -0.00424 0.00009 -0.00005 0.00011 83 4YZ -0.00254 -0.01812 -0.00023 0.00015 0.00019 84 10 C 1S -0.00036 -0.00478 0.00039 0.00020 0.00013 85 2S 0.00117 0.00935 -0.00038 -0.00039 0.00006 86 2PX 0.00403 0.00351 0.00086 -0.00015 -0.00014 87 2PY 0.00358 0.00255 0.00006 0.00010 0.00042 88 2PZ 0.00176 -0.00677 0.00102 0.00069 -0.00005 89 3S 0.00329 0.01696 -0.00092 -0.00005 0.00063 90 3PX 0.00885 0.00550 0.00070 -0.00042 -0.00017 91 3PY 0.00120 -0.00421 -0.00017 0.00011 0.00045 92 3PZ 0.00582 -0.00021 0.00061 0.00010 0.00006 93 4XX 0.00000 -0.00026 0.00007 0.00001 -0.00004 94 4YY 0.00020 -0.00007 -0.00005 -0.00003 0.00001 95 4ZZ -0.00047 -0.00093 -0.00002 0.00003 0.00004 96 4XY -0.00006 -0.00079 -0.00004 0.00000 0.00004 97 4XZ 0.00009 0.00109 -0.00003 -0.00006 -0.00004 98 4YZ -0.00008 0.00050 -0.00003 -0.00005 -0.00005 99 11 C 1S 0.00085 0.00116 0.00046 0.00040 0.00021 100 2S 0.00248 -0.00346 -0.00072 -0.00042 0.00056 101 2PX 0.00200 -0.01267 -0.00018 -0.00023 0.00143 102 2PY -0.00333 -0.00583 -0.00039 0.00003 0.00010 103 2PZ -0.00534 -0.00688 0.00000 -0.00064 -0.00159 104 3S -0.01880 -0.01340 -0.00045 0.00149 -0.00029 105 3PX -0.00956 -0.01985 -0.00034 0.00081 0.00048 106 3PY -0.00607 -0.02004 -0.00079 0.00050 0.00047 107 3PZ -0.01096 -0.03607 -0.00089 0.00054 -0.00017 108 4XX -0.00013 0.00032 -0.00003 -0.00002 0.00005 109 4YY 0.00037 0.00083 -0.00008 -0.00001 0.00006 110 4ZZ -0.00007 -0.00189 0.00010 0.00000 -0.00010 111 4XY 0.00004 -0.00072 -0.00001 -0.00003 0.00003 112 4XZ 0.00063 0.00109 -0.00016 0.00000 0.00024 113 4YZ -0.00034 -0.00072 -0.00002 -0.00004 -0.00005 114 12 C 1S 0.00167 0.00726 0.00024 0.00041 0.00077 115 2S -0.00082 -0.00761 -0.00022 0.00028 -0.00013 116 2PX -0.00510 -0.04911 0.00249 0.00014 -0.00221 117 2PY -0.00139 0.01408 -0.00102 0.00053 0.00025 118 2PZ 0.00720 0.03125 -0.00083 0.00077 0.00242 119 3S -0.02461 -0.06980 -0.00102 0.00234 0.00016 120 3PX 0.00712 -0.02547 0.00166 -0.00115 -0.00189 121 3PY 0.00339 0.04144 0.00027 -0.00011 -0.00023 122 3PZ 0.01325 0.04036 -0.00089 -0.00071 0.00144 123 4XX 0.00033 0.00128 0.00033 -0.00001 -0.00001 124 4YY -0.00005 0.00055 -0.00011 0.00002 -0.00003 125 4ZZ -0.00007 0.00015 -0.00007 -0.00005 -0.00002 126 4XY -0.00030 0.00014 -0.00008 0.00002 0.00004 127 4XZ -0.00019 -0.00076 -0.00020 0.00001 0.00007 128 4YZ -0.00017 -0.00036 -0.00001 -0.00004 -0.00006 129 13 C 1S -0.00093 -0.00173 -0.00008 -0.00033 -0.00035 130 2S -0.00179 0.00208 -0.00055 -0.00005 0.00000 131 2PX -0.00431 -0.00205 -0.00231 -0.00142 -0.00131 132 2PY 0.00013 -0.00176 0.00019 0.00003 0.00040 133 2PZ 0.00182 0.00527 0.00100 0.00070 0.00115 134 3S 0.02534 0.03152 0.00069 -0.00216 -0.00044 135 3PX 0.00766 0.01292 -0.00148 -0.00173 -0.00103 136 3PY 0.00281 0.00861 -0.00013 -0.00044 0.00032 137 3PZ 0.00920 0.01395 0.00156 0.00007 0.00067 138 4XX -0.00036 -0.00202 0.00013 0.00000 -0.00012 139 4YY -0.00012 0.00108 -0.00005 0.00002 0.00001 140 4ZZ -0.00005 0.00199 -0.00002 0.00003 0.00007 141 4XY -0.00014 -0.00138 0.00009 0.00000 -0.00009 142 4XZ 0.00034 0.00013 0.00000 -0.00002 0.00001 143 4YZ 0.00031 0.00209 -0.00014 -0.00005 0.00008 144 14 C 1S 0.00076 -0.00103 0.00009 0.00004 0.00015 145 2S 0.00013 0.00347 -0.00010 0.00005 -0.00011 146 2PX 0.00028 0.03007 -0.00275 -0.00045 0.00128 147 2PY -0.00032 0.00420 -0.00069 -0.00012 -0.00010 148 2PZ -0.00154 -0.01978 0.00236 0.00073 -0.00096 149 3S -0.01304 0.01203 -0.00048 0.00033 -0.00012 150 3PX -0.00586 0.02948 -0.00241 -0.00017 0.00105 151 3PY -0.00226 0.00467 -0.00063 0.00018 0.00029 152 3PZ -0.00873 -0.02174 0.00160 0.00089 -0.00080 153 4XX 0.00012 -0.00053 0.00002 0.00002 0.00007 154 4YY 0.00018 0.00031 -0.00002 -0.00002 -0.00002 155 4ZZ 0.00004 0.00051 -0.00001 -0.00004 -0.00003 156 4XY -0.00020 -0.00043 -0.00007 -0.00007 -0.00009 157 4XZ -0.00024 0.00015 -0.00002 0.00000 0.00001 158 4YZ 0.00007 -0.00008 0.00004 0.00003 0.00008 159 15 C 1S -0.00084 -0.00100 0.00013 -0.00035 -0.00059 160 2S -0.00064 0.00694 -0.00070 0.00001 0.00049 161 2PX -0.00068 -0.00651 -0.00054 0.00039 0.00161 162 2PY -0.00533 -0.00313 -0.00032 0.00001 0.00047 163 2PZ -0.00212 0.00012 -0.00035 -0.00100 -0.00142 164 3S 0.01201 -0.00804 -0.00027 -0.00009 0.00112 165 3PX -0.00555 -0.00209 -0.00061 0.00059 0.00155 166 3PY 0.00297 -0.01195 0.00014 -0.00005 0.00034 167 3PZ 0.00117 0.00635 -0.00022 -0.00108 -0.00116 168 4XX -0.00037 -0.00270 0.00027 0.00006 -0.00011 169 4YY 0.00046 0.00101 -0.00002 -0.00002 -0.00001 170 4ZZ -0.00020 0.00155 -0.00012 -0.00004 0.00003 171 4XY 0.00018 -0.00056 0.00002 -0.00003 -0.00002 172 4XZ 0.00030 0.00155 -0.00009 -0.00004 0.00003 173 4YZ -0.00001 0.00032 0.00000 -0.00001 0.00001 174 16 H 1S 0.00185 0.00296 0.00050 -0.00015 -0.00026 175 2S -0.00726 -0.00399 0.00018 0.00006 -0.00049 176 17 H 1S -0.00445 -0.00560 0.00021 -0.00032 -0.00157 177 2S -0.00283 -0.00444 0.00130 -0.00042 -0.00218 178 18 H 1S -0.00217 0.00107 -0.00078 0.00045 -0.00011 179 2S 0.00532 0.00268 -0.00088 -0.00030 0.00018 180 19 H 1S 0.00079 -0.00269 0.00028 0.00012 0.00003 181 2S 0.00169 -0.00181 0.00063 0.00018 -0.00002 182 20 H 1S -0.00026 -0.00127 -0.00010 -0.00015 0.00007 183 2S -0.00316 -0.00200 -0.00028 0.00000 0.00022 184 21 H 1S 0.00402 0.00529 -0.00014 0.00004 0.00006 185 2S 0.00308 0.00042 0.00008 -0.00003 -0.00023 186 22 H 1S 0.00175 -0.00081 -0.00054 -0.00055 0.00098 187 2S 0.02628 0.04875 0.00006 -0.00276 0.00098 188 23 H 1S -0.00131 -0.00539 0.00001 0.00039 0.00029 189 2S -0.00142 -0.01638 0.00042 0.00062 0.00048 81 82 83 84 85 81 4XY 0.00161 82 4XZ 0.00008 0.00045 83 4YZ 0.00006 0.00028 0.00151 84 10 C 1S -0.00012 -0.00004 0.00012 2.05092 85 2S 0.00032 0.00003 -0.00006 -0.05341 0.30682 86 2PX -0.00017 -0.00017 0.00007 -0.00090 0.00095 87 2PY 0.00007 0.00007 -0.00019 0.00199 -0.00122 88 2PZ -0.00049 -0.00004 -0.00002 -0.00338 0.00249 89 3S 0.00065 0.00026 -0.00011 -0.18586 0.27975 90 3PX -0.00030 -0.00021 -0.00039 -0.00226 0.00386 91 3PY -0.00028 0.00025 0.00016 -0.00043 -0.00254 92 3PZ -0.00015 -0.00019 -0.00026 -0.00163 0.00937 93 4XX -0.00001 -0.00001 0.00000 -0.01787 0.00019 94 4YY -0.00001 -0.00001 0.00005 -0.01551 -0.00514 95 4ZZ -0.00001 0.00001 0.00000 -0.01630 -0.00351 96 4XY -0.00002 -0.00005 0.00005 0.00056 -0.00106 97 4XZ 0.00002 -0.00001 0.00002 0.00050 -0.00110 98 4YZ 0.00005 0.00001 -0.00001 0.00140 -0.00269 99 11 C 1S 0.00008 0.00030 -0.00031 0.01015 -0.01940 100 2S -0.00060 -0.00048 0.00067 -0.01940 0.03034 101 2PX -0.00077 -0.00179 0.00146 0.00028 -0.00115 102 2PY -0.00045 -0.00033 0.00046 0.06233 -0.12841 103 2PZ 0.00066 0.00045 0.00005 0.00373 -0.00778 104 3S -0.00034 -0.00070 0.00141 0.00627 0.00956 105 3PX -0.00029 -0.00073 0.00148 0.00051 -0.00150 106 3PY -0.00084 0.00009 0.00138 0.01397 -0.04158 107 3PZ -0.00070 0.00054 0.00194 0.00322 -0.00965 108 4XX 0.00005 -0.00002 0.00000 0.00206 -0.00506 109 4YY 0.00001 0.00002 0.00001 -0.00683 0.01180 110 4ZZ -0.00010 0.00001 0.00001 0.00208 -0.00477 111 4XY -0.00004 -0.00007 0.00006 -0.00001 0.00002 112 4XZ -0.00003 -0.00005 0.00007 -0.00011 0.00018 113 4YZ 0.00002 0.00001 0.00002 0.00031 -0.00029 114 12 C 1S 0.00030 0.00009 -0.00035 -0.00202 0.00459 115 2S -0.00069 -0.00043 0.00059 0.00420 -0.00918 116 2PX -0.00263 -0.00078 0.00104 0.00309 -0.00431 117 2PY 0.00049 0.00004 0.00015 -0.00914 0.01815 118 2PZ 0.00036 0.00006 -0.00080 0.00489 -0.01662 119 3S -0.00189 0.00060 0.00344 0.00384 -0.00944 120 3PX -0.00171 -0.00060 0.00027 0.00367 -0.00478 121 3PY 0.00110 -0.00050 -0.00176 -0.00396 0.00900 122 3PZ 0.00119 0.00008 -0.00116 0.00182 -0.00698 123 4XX 0.00010 -0.00002 -0.00021 0.00030 -0.00104 124 4YY 0.00001 -0.00003 0.00004 -0.00149 0.00320 125 4ZZ -0.00005 0.00000 0.00000 0.00048 -0.00117 126 4XY 0.00003 0.00003 0.00003 0.00034 -0.00074 127 4XZ 0.00002 -0.00005 0.00017 0.00008 -0.00025 128 4YZ 0.00002 0.00000 0.00002 0.00110 -0.00198 129 13 C 1S -0.00003 0.00017 0.00007 -0.00266 0.00479 130 2S 0.00064 0.00006 0.00021 0.00503 -0.00883 131 2PX 0.00059 0.00018 0.00132 0.00128 0.00214 132 2PY 0.00017 0.00001 -0.00016 -0.00376 0.00682 133 2PZ 0.00032 0.00009 -0.00089 0.00576 -0.01506 134 3S -0.00004 -0.00101 -0.00164 0.01091 -0.02104 135 3PX 0.00020 -0.00032 0.00030 0.00010 0.00217 136 3PY 0.00066 0.00012 -0.00037 -0.00350 0.00598 137 3PZ 0.00002 -0.00034 -0.00151 0.00342 -0.00989 138 4XX -0.00009 -0.00002 0.00002 0.00000 0.00002 139 4YY 0.00007 0.00001 0.00000 -0.00020 0.00036 140 4ZZ 0.00009 0.00003 -0.00006 -0.00037 0.00057 141 4XY -0.00005 -0.00001 0.00002 -0.00004 0.00041 142 4XZ 0.00000 -0.00002 -0.00001 0.00009 -0.00017 143 4YZ 0.00010 0.00002 -0.00002 -0.00021 0.00066 144 14 C 1S -0.00003 0.00002 -0.00002 -0.00300 0.00650 145 2S 0.00009 -0.00004 0.00009 0.00562 -0.01505 146 2PX 0.00141 0.00042 -0.00003 0.00514 -0.01444 147 2PY 0.00026 0.00002 0.00013 -0.00156 0.00595 148 2PZ -0.00123 -0.00035 0.00003 0.01145 -0.02805 149 3S 0.00098 0.00059 0.00006 0.00522 -0.00899 150 3PX 0.00170 0.00059 -0.00005 0.00086 0.00032 151 3PY 0.00061 0.00016 -0.00005 -0.00404 0.00850 152 3PZ -0.00083 -0.00001 0.00032 0.00805 -0.01521 153 4XX -0.00003 0.00001 -0.00003 -0.00047 0.00036 154 4YY 0.00003 0.00000 0.00002 0.00081 -0.00158 155 4ZZ 0.00003 0.00000 0.00000 -0.00156 0.00302 156 4XY 0.00002 0.00001 0.00006 -0.00079 0.00173 157 4XZ 0.00002 0.00001 0.00000 -0.00073 0.00157 158 4YZ 0.00001 0.00001 -0.00005 -0.00027 0.00069 159 15 C 1S 0.00006 -0.00001 0.00000 0.01252 -0.02336 160 2S 0.00032 0.00012 -0.00005 -0.02297 0.03914 161 2PX -0.00006 0.00025 -0.00046 -0.02146 0.04305 162 2PY -0.00005 0.00009 -0.00022 -0.02951 0.05537 163 2PZ 0.00023 -0.00015 0.00048 -0.05187 0.10801 164 3S -0.00078 -0.00042 -0.00012 -0.00157 0.01520 165 3PX -0.00003 0.00039 -0.00021 -0.00447 0.01065 166 3PY -0.00065 -0.00024 0.00012 -0.00706 0.01662 167 3PZ 0.00012 -0.00009 0.00030 -0.00574 0.02431 168 4XX -0.00012 -0.00002 -0.00002 0.00165 -0.00383 169 4YY 0.00005 0.00001 0.00000 0.00169 -0.00347 170 4ZZ 0.00008 0.00002 -0.00004 -0.00512 0.00885 171 4XY -0.00001 0.00000 0.00001 -0.00133 0.00249 172 4XZ 0.00007 0.00001 0.00002 -0.00200 0.00368 173 4YZ 0.00001 0.00000 -0.00002 -0.00339 0.00663 174 16 H 1S -0.00004 -0.00001 0.00004 -0.05306 0.10305 175 2S -0.00018 0.00030 0.00058 -0.00470 0.02008 176 17 H 1S 0.00023 0.00065 -0.00028 0.00840 -0.02008 177 2S 0.00037 0.00047 -0.00097 0.01009 -0.02084 178 18 H 1S -0.00008 -0.00013 0.00054 -0.00717 0.01458 179 2S 0.00008 0.00014 0.00048 -0.00907 0.01876 180 19 H 1S -0.00020 -0.00012 -0.00002 -0.00090 0.00147 181 2S -0.00051 -0.00021 -0.00026 -0.00047 -0.00005 182 20 H 1S 0.00012 0.00005 -0.00001 -0.00710 0.01561 183 2S 0.00030 0.00015 -0.00001 -0.00909 0.02150 184 21 H 1S 0.00017 0.00000 0.00008 0.01166 -0.02374 185 2S -0.00002 -0.00006 0.00028 0.01409 -0.02636 186 22 H 1S -0.00014 -0.00117 0.00064 0.00761 -0.02000 187 2S 0.00087 -0.00114 -0.00221 0.00793 -0.01756 188 23 H 1S -0.00021 -0.00001 -0.00001 -0.05286 0.10195 189 2S -0.00079 -0.00008 0.00007 -0.00701 0.02105 86 87 88 89 90 86 2PX 0.41186 87 2PY -0.00500 0.38125 88 2PZ -0.00314 -0.00574 0.38896 89 3S -0.00648 0.00795 -0.02478 0.30207 90 3PX 0.18596 -0.00357 0.00070 -0.00136 0.08586 91 3PY 0.00074 0.17353 -0.00967 0.00728 -0.00187 92 3PZ 0.00746 -0.00609 0.17987 -0.00698 0.00655 93 4XX 0.01073 -0.01030 0.01113 -0.00036 0.00492 94 4YY 0.00057 0.01508 -0.00100 -0.00513 0.00020 95 4ZZ -0.01054 -0.00819 -0.00581 -0.00015 -0.00478 96 4XY -0.01583 0.00030 0.00040 -0.00118 -0.00725 97 4XZ 0.01491 -0.00053 -0.01189 -0.00236 0.00663 98 4YZ -0.00003 0.00072 -0.01283 -0.00251 -0.00016 99 11 C 1S 0.00025 -0.06234 0.00363 0.00627 0.00051 100 2S -0.00110 0.12842 -0.00758 0.00956 -0.00149 101 2PX -0.00075 0.00190 0.00493 0.00441 -0.00513 102 2PY -0.00204 -0.31488 0.00186 -0.12578 -0.00287 103 2PZ 0.00492 -0.00236 0.00696 -0.00434 -0.00110 104 3S 0.00450 0.12580 -0.00415 -0.03255 0.00253 105 3PX -0.00515 0.00283 -0.00108 0.00252 -0.00533 106 3PY -0.00017 -0.14639 -0.01489 -0.03363 -0.00181 107 3PZ -0.00076 0.00197 -0.00678 -0.00817 -0.00277 108 4XX -0.00024 -0.00708 0.00043 -0.00421 -0.00048 109 4YY -0.00036 0.00827 0.00048 0.01297 -0.00017 110 4ZZ 0.00063 -0.00813 0.00080 -0.00656 0.00073 111 4XY -0.01155 0.00034 0.00029 -0.00016 -0.00535 112 4XZ -0.00065 -0.00060 0.00059 0.00163 -0.00063 113 4YZ 0.00043 0.00009 -0.01048 -0.00037 0.00012 114 12 C 1S -0.00179 0.01024 -0.00336 -0.00082 0.00044 115 2S 0.00336 -0.02612 0.01372 -0.01381 0.00407 116 2PX 0.00566 -0.00234 0.00368 -0.04762 0.00895 117 2PY -0.00360 0.03531 -0.00754 0.07651 -0.00860 118 2PZ 0.00157 -0.03068 0.02386 0.00222 -0.00186 119 3S 0.01286 -0.02808 -0.00625 -0.01019 0.00768 120 3PX -0.00202 -0.00941 0.01452 -0.04233 0.00406 121 3PY -0.00012 0.01241 0.02511 0.02364 -0.00200 122 3PZ -0.00418 -0.02232 0.02494 0.01382 -0.00495 123 4XX 0.00016 -0.00102 0.00235 -0.00084 0.00010 124 4YY -0.00053 0.00819 -0.00100 0.00541 -0.00059 125 4ZZ 0.00018 -0.00393 0.00006 -0.00338 0.00022 126 4XY -0.00001 -0.00173 0.00056 -0.00077 -0.00018 127 4XZ -0.00082 -0.00099 -0.00056 -0.00033 -0.00058 128 4YZ 0.00032 -0.00723 0.00107 -0.00249 0.00018 129 13 C 1S -0.00207 0.00390 -0.00786 0.01324 -0.00106 130 2S 0.00443 -0.00856 0.01255 -0.02299 0.00172 131 2PX -0.00675 -0.02847 -0.01136 -0.02356 -0.00053 132 2PY -0.00764 -0.01156 -0.02369 0.03025 -0.00184 133 2PZ 0.00880 -0.00382 0.02035 -0.00941 0.00169 134 3S 0.01315 -0.01910 0.07869 -0.06110 0.00822 135 3PX -0.00581 -0.01993 0.00219 -0.01894 -0.00077 136 3PY -0.01728 -0.00704 -0.02452 0.02949 -0.00913 137 3PZ 0.00098 0.00329 0.03395 -0.00431 -0.00001 138 4XX 0.00032 -0.00082 -0.00066 -0.00151 0.00052 139 4YY 0.00066 0.00190 0.00059 0.00205 -0.00004 140 4ZZ -0.00085 -0.00047 -0.00074 0.00194 -0.00043 141 4XY 0.00037 0.00035 -0.00159 -0.00049 0.00020 142 4XZ -0.00006 -0.00073 0.00000 -0.00078 0.00014 143 4YZ -0.00122 -0.00083 -0.00020 0.00335 -0.00073 144 14 C 1S -0.00840 -0.00130 -0.01208 0.00759 -0.00455 145 2S 0.02187 0.00315 0.03133 -0.01648 0.00904 146 2PX -0.00069 0.00225 0.04903 0.00173 -0.00128 147 2PY -0.01090 0.00421 -0.00707 -0.01090 -0.00744 148 2PZ 0.03290 0.00686 0.02309 -0.07809 0.01499 149 3S 0.02767 -0.00920 0.00217 0.01671 0.00631 150 3PX -0.00839 -0.00779 0.01026 0.02529 -0.00641 151 3PY -0.02939 0.00651 -0.03195 0.02143 -0.01541 152 3PZ 0.02847 0.00235 -0.00734 -0.03847 0.01190 153 4XX -0.00027 -0.00009 -0.00134 0.00277 -0.00006 154 4YY 0.00138 0.00124 0.00398 -0.00436 0.00070 155 4ZZ -0.00378 -0.00209 -0.00733 0.00350 -0.00170 156 4XY -0.00102 -0.00249 -0.00401 0.00171 -0.00039 157 4XZ -0.00130 -0.00115 -0.00608 0.00279 -0.00060 158 4YZ -0.00014 0.00024 -0.00073 0.00356 -0.00016 159 15 C 1S 0.01712 0.02345 0.06433 0.00258 0.00271 160 2S -0.03382 -0.04857 -0.13743 0.02397 -0.01331 161 2PX 0.00045 -0.02052 -0.10121 0.09370 -0.00006 162 2PY -0.02748 -0.03136 -0.12185 0.11171 -0.01603 163 2PZ -0.08318 -0.11021 -0.23464 0.08690 -0.03743 164 3S -0.03863 -0.03612 -0.11063 0.00026 -0.01156 165 3PX 0.00009 -0.00741 -0.03887 0.04854 -0.00166 166 3PY -0.00296 -0.01291 -0.01873 0.02855 0.00036 167 3PZ -0.01554 -0.05078 -0.09079 -0.00065 -0.00756 168 4XX 0.00731 0.00064 0.00543 -0.00364 0.00317 169 4YY 0.00096 0.00949 0.00366 -0.00685 0.00064 170 4ZZ -0.00571 -0.00772 0.00067 0.01172 -0.00266 171 4XY 0.00080 0.00066 -0.00406 0.00382 0.00043 172 4XZ 0.00910 -0.00272 -0.00360 0.00373 0.00421 173 4YZ -0.00319 0.00441 -0.00853 0.00653 -0.00139 174 16 H 1S 0.24407 -0.09294 0.06730 0.08094 0.11189 175 2S 0.21325 -0.07591 0.05557 -0.00682 0.09434 176 17 H 1S 0.01885 -0.02734 -0.01615 -0.03334 0.00936 177 2S 0.03502 -0.05261 -0.02231 -0.03226 0.01823 178 18 H 1S -0.00151 0.03618 -0.00432 0.04599 -0.00397 179 2S -0.00484 0.06046 -0.01989 0.05207 -0.00610 180 19 H 1S 0.00009 0.00103 -0.00298 0.00355 0.00129 181 2S 0.00382 0.00097 0.00411 -0.00166 0.00383 182 20 H 1S -0.01139 -0.01103 -0.03376 0.04178 -0.00464 183 2S -0.02685 -0.01586 -0.06651 0.05148 -0.01223 184 21 H 1S 0.00671 0.03131 0.03242 -0.06426 0.00615 185 2S 0.01513 0.05912 0.06674 -0.06878 0.00964 186 22 H 1S -0.02272 -0.02938 -0.00281 -0.01942 -0.01472 187 2S -0.04405 -0.05180 -0.00229 -0.00383 -0.02326 188 23 H 1S -0.18014 -0.08055 0.17923 0.09108 -0.07903 189 2S -0.16486 -0.06631 0.15937 0.01903 -0.07318 91 92 93 94 95 91 3PY 0.08588 92 3PZ -0.00766 0.09072 93 4XX -0.00456 0.00528 0.00114 94 4YY 0.00601 -0.00085 -0.00033 0.00121 95 4ZZ -0.00318 -0.00239 -0.00017 -0.00033 0.00105 96 4XY -0.00004 -0.00023 -0.00040 0.00003 0.00038 97 4XZ 0.00026 -0.00509 0.00023 0.00007 -0.00033 98 4YZ 0.00093 -0.00611 -0.00042 0.00025 0.00018 99 11 C 1S -0.01398 0.00320 0.00206 -0.00682 0.00208 100 2S 0.04159 -0.00959 -0.00506 0.01180 -0.00477 101 2PX 0.00011 -0.00071 -0.00023 -0.00037 0.00063 102 2PY -0.14640 -0.00219 0.00708 -0.00827 0.00812 103 2PZ 0.01469 -0.00676 0.00044 0.00044 0.00084 104 3S 0.03365 -0.00814 -0.00420 0.01297 -0.00657 105 3PX 0.00179 -0.00274 -0.00048 -0.00018 0.00074 106 3PY -0.06475 -0.00910 0.00296 -0.00462 0.00444 107 3PZ 0.00902 -0.00863 -0.00045 0.00071 0.00073 108 4XX -0.00296 -0.00045 0.00013 -0.00014 0.00028 109 4YY 0.00461 0.00073 -0.00014 -0.00006 -0.00018 110 4ZZ -0.00445 0.00071 0.00028 -0.00018 0.00010 111 4XY -0.00020 -0.00024 -0.00031 0.00002 0.00028 112 4XZ -0.00052 0.00015 -0.00004 -0.00013 0.00008 113 4YZ 0.00010 -0.00526 -0.00030 0.00010 0.00016 114 12 C 1S 0.00685 0.00017 -0.00043 -0.00057 0.00018 115 2S -0.01928 0.00714 0.00105 0.00088 -0.00092 116 2PX -0.00920 0.01323 0.00160 0.00258 -0.00295 117 2PY 0.05190 -0.00330 -0.00085 -0.00193 0.00151 118 2PZ -0.01856 0.01589 -0.00003 0.00054 0.00092 119 3S -0.01837 -0.00340 0.00059 0.00052 -0.00049 120 3PX -0.01155 0.01369 0.00185 0.00138 -0.00227 121 3PY 0.01565 0.01142 0.00079 -0.00036 -0.00067 122 3PZ -0.00895 0.01346 -0.00002 -0.00117 0.00161 123 4XX -0.00038 0.00079 0.00012 -0.00021 0.00010 124 4YY 0.00567 0.00003 -0.00023 0.00009 -0.00009 125 4ZZ -0.00314 -0.00024 0.00006 0.00022 -0.00005 126 4XY -0.00045 0.00014 0.00006 -0.00008 0.00001 127 4XZ -0.00110 -0.00060 -0.00005 0.00008 0.00003 128 4YZ -0.00317 0.00055 0.00021 -0.00034 0.00021 129 13 C 1S 0.00348 -0.00485 -0.00029 -0.00010 0.00024 130 2S -0.00738 0.00736 0.00034 0.00024 -0.00041 131 2PX -0.02759 -0.00620 -0.00036 0.00060 0.00010 132 2PY -0.00887 -0.02434 0.00022 -0.00192 0.00197 133 2PZ 0.00192 0.00455 0.00077 -0.00177 0.00059 134 3S -0.01693 0.04096 0.00343 0.00111 -0.00284 135 3PX -0.01747 0.00206 0.00067 0.00062 -0.00075 136 3PY -0.00052 -0.01700 -0.00109 -0.00183 0.00254 137 3PZ 0.00539 0.01557 0.00114 -0.00139 0.00033 138 4XX -0.00108 -0.00033 0.00006 0.00004 -0.00006 139 4YY 0.00223 0.00057 0.00000 -0.00008 0.00004 140 4ZZ -0.00055 -0.00069 -0.00005 0.00000 0.00005 141 4XY 0.00016 -0.00145 0.00006 0.00012 -0.00026 142 4XZ -0.00102 -0.00003 0.00003 0.00001 -0.00002 143 4YZ -0.00066 -0.00060 -0.00020 0.00000 0.00013 144 14 C 1S -0.00410 -0.00802 -0.00114 0.00068 -0.00030 145 2S 0.00869 0.01865 0.00235 -0.00152 0.00016 146 2PX 0.00732 0.04075 -0.00087 -0.00309 0.00630 147 2PY 0.00448 0.00835 -0.00219 0.00171 -0.00095 148 2PZ 0.02094 0.02265 0.00526 -0.00200 -0.00133 149 3S 0.01090 -0.00607 0.00156 -0.00276 0.00089 150 3PX -0.00283 0.00784 -0.00186 -0.00146 0.00368 151 3PY 0.00709 -0.01121 -0.00297 -0.00003 0.00189 152 3PZ 0.00932 -0.00483 0.00260 -0.00033 -0.00192 153 4XX 0.00007 -0.00042 -0.00019 -0.00015 0.00036 154 4YY -0.00008 0.00204 0.00007 0.00035 -0.00033 155 4ZZ -0.00118 -0.00435 -0.00013 -0.00005 0.00002 156 4XY -0.00209 -0.00270 -0.00005 0.00000 -0.00010 157 4XZ -0.00025 -0.00305 -0.00013 -0.00017 0.00024 158 4YZ -0.00023 -0.00127 -0.00012 -0.00008 0.00004 159 15 C 1S 0.00570 0.01310 0.00196 0.00081 -0.00457 160 2S -0.01144 -0.04404 -0.00450 -0.00223 0.00848 161 2PX -0.01354 -0.04357 -0.00736 -0.00073 0.00575 162 2PY 0.00270 -0.05762 -0.00166 -0.00982 0.00738 163 2PZ -0.05328 -0.11721 -0.00375 -0.00227 0.00104 164 3S -0.00985 -0.02322 -0.00464 -0.00178 0.00861 165 3PX -0.00131 -0.01622 -0.00411 -0.00125 0.00456 166 3PY -0.00473 -0.00271 0.00008 -0.00342 0.00229 167 3PZ -0.02374 -0.04787 0.00010 -0.00015 -0.00148 168 4XX 0.00081 0.00128 0.00055 -0.00011 -0.00043 169 4YY 0.00361 0.00257 -0.00029 0.00084 -0.00039 170 4ZZ -0.00391 -0.00033 0.00004 -0.00055 0.00029 171 4XY -0.00012 -0.00240 -0.00017 0.00004 -0.00001 172 4XZ -0.00107 -0.00118 0.00027 -0.00019 -0.00011 173 4YZ 0.00183 -0.00426 -0.00039 0.00020 -0.00009 174 16 H 1S -0.04146 0.03905 0.01149 -0.00485 -0.00664 175 2S -0.03003 0.02557 0.01044 -0.00281 -0.00649 176 17 H 1S -0.01271 -0.01226 0.00039 0.00275 -0.00025 177 2S -0.02121 -0.01143 0.00189 -0.00032 0.00040 178 18 H 1S 0.03698 -0.00016 -0.00081 -0.00011 -0.00001 179 2S 0.04915 -0.00654 -0.00228 0.00022 0.00045 180 19 H 1S -0.00023 -0.00071 0.00044 -0.00008 0.00018 181 2S -0.00068 0.00420 0.00114 -0.00032 -0.00008 182 20 H 1S -0.01302 -0.02992 -0.00119 0.00007 -0.00017 183 2S -0.01566 -0.04623 -0.00276 -0.00017 0.00100 184 21 H 1S 0.00752 0.02545 -0.00156 0.00649 -0.00182 185 2S 0.01767 0.03804 -0.00043 0.00718 -0.00456 186 22 H 1S -0.01810 -0.00846 -0.00095 0.00174 0.00162 187 2S -0.02463 -0.00583 -0.00070 -0.00149 0.00326 188 23 H 1S -0.04184 0.08297 0.00242 -0.00575 0.00364 189 2S -0.03403 0.07123 0.00130 -0.00434 0.00446 96 97 98 99 100 96 4XY 0.00096 97 4XZ -0.00054 0.00130 98 4YZ 0.00004 0.00042 0.00091 99 11 C 1S 0.00001 -0.00011 -0.00032 2.05092 100 2S -0.00001 0.00018 0.00031 -0.05342 0.30682 101 2PX 0.01155 -0.00062 -0.00043 -0.00089 0.00094 102 2PY 0.00033 0.00060 0.00005 -0.00199 0.00121 103 2PZ -0.00029 0.00060 0.01048 -0.00339 0.00249 104 3S 0.00016 0.00163 0.00040 -0.18586 0.27977 105 3PX 0.00535 -0.00063 -0.00012 -0.00226 0.00384 106 3PY -0.00021 0.00052 0.00008 0.00044 0.00252 107 3PZ 0.00025 0.00016 0.00526 -0.00163 0.00937 108 4XX 0.00031 -0.00004 0.00030 -0.01787 0.00020 109 4YY -0.00002 -0.00013 -0.00010 -0.01551 -0.00514 110 4ZZ -0.00028 0.00008 -0.00016 -0.01630 -0.00351 111 4XY 0.00089 -0.00042 -0.00003 -0.00055 0.00106 112 4XZ 0.00042 -0.00011 -0.00036 0.00049 -0.00110 113 4YZ -0.00003 0.00036 0.00065 -0.00140 0.00268 114 12 C 1S 0.00034 -0.00007 0.00151 0.01252 -0.02336 115 2S -0.00059 0.00012 -0.00341 -0.02296 0.03913 116 2PX 0.00054 0.00227 -0.00256 -0.02140 0.04293 117 2PY 0.00070 -0.00068 0.00454 0.02960 -0.05557 118 2PZ -0.00294 -0.00233 -0.00723 -0.05183 0.10793 119 3S -0.00113 -0.00028 -0.00211 -0.00159 0.01521 120 3PX 0.00075 0.00192 -0.00124 -0.00447 0.01063 121 3PY 0.00018 -0.00020 0.00039 0.00709 -0.01666 122 3PZ -0.00084 -0.00237 -0.00342 -0.00575 0.02430 123 4XX 0.00020 -0.00014 0.00004 0.00166 -0.00384 124 4YY 0.00003 -0.00003 0.00020 0.00168 -0.00345 125 4ZZ -0.00016 0.00008 -0.00002 -0.00511 0.00884 126 4XY -0.00002 0.00002 0.00012 0.00133 -0.00249 127 4XZ 0.00028 0.00001 -0.00009 -0.00199 0.00367 128 4YZ 0.00007 -0.00004 0.00018 0.00341 -0.00665 129 13 C 1S -0.00007 0.00019 -0.00020 -0.00300 0.00649 130 2S 0.00036 -0.00044 0.00082 0.00562 -0.01506 131 2PX 0.00023 0.00102 0.00129 0.00513 -0.01443 132 2PY 0.00099 0.00088 0.00014 0.00154 -0.00589 133 2PZ 0.00059 -0.00064 0.00008 0.01145 -0.02806 134 3S 0.00078 -0.00001 -0.00127 0.00523 -0.00898 135 3PX 0.00013 0.00164 -0.00001 0.00086 0.00034 136 3PY 0.00123 -0.00060 0.00085 0.00402 -0.00848 137 3PZ 0.00081 -0.00082 -0.00131 0.00806 -0.01523 138 4XX 0.00002 0.00009 -0.00003 -0.00046 0.00036 139 4YY -0.00002 0.00005 0.00008 0.00081 -0.00158 140 4ZZ -0.00008 -0.00005 -0.00019 -0.00156 0.00302 141 4XY 0.00008 0.00014 0.00027 0.00080 -0.00173 142 4XZ -0.00002 0.00004 -0.00018 -0.00073 0.00157 143 4YZ 0.00000 -0.00038 0.00006 0.00027 -0.00069 144 14 C 1S 0.00025 -0.00130 0.00054 -0.00267 0.00480 145 2S -0.00073 0.00292 -0.00141 0.00503 -0.00884 146 2PX -0.00134 -0.00157 -0.00385 0.00128 0.00214 147 2PY -0.00012 -0.00304 0.00173 0.00374 -0.00680 148 2PZ 0.00011 0.00927 -0.00057 0.00577 -0.01509 149 3S -0.00125 0.00203 0.00073 0.01090 -0.02106 150 3PX -0.00085 -0.00285 -0.00129 0.00010 0.00216 151 3PY 0.00104 -0.00235 0.00182 0.00348 -0.00597 152 3PZ -0.00038 0.00493 0.00128 0.00343 -0.00990 153 4XX -0.00004 -0.00027 -0.00005 0.00000 0.00002 154 4YY 0.00002 -0.00010 0.00011 -0.00020 0.00036 155 4ZZ 0.00015 0.00019 0.00019 -0.00037 0.00057 156 4XY 0.00001 0.00001 0.00008 0.00004 -0.00040 157 4XZ 0.00004 0.00023 0.00012 0.00009 -0.00017 158 4YZ -0.00002 -0.00032 -0.00005 0.00021 -0.00066 159 15 C 1S -0.00115 -0.00265 -0.00409 -0.00202 0.00459 160 2S 0.00204 0.00525 0.00766 0.00420 -0.00918 161 2PX -0.00142 -0.00784 0.00392 0.00310 -0.00432 162 2PY -0.00104 0.00344 -0.00344 0.00913 -0.01812 163 2PZ 0.00361 0.00573 0.00868 0.00490 -0.01664 164 3S 0.00249 0.00332 0.00611 0.00385 -0.00945 165 3PX -0.00118 -0.00506 0.00154 0.00368 -0.00481 166 3PY -0.00060 0.00034 -0.00277 0.00396 -0.00899 167 3PZ 0.00104 0.00513 0.00415 0.00182 -0.00700 168 4XX -0.00026 0.00024 -0.00030 0.00030 -0.00104 169 4YY 0.00005 -0.00016 0.00031 -0.00148 0.00319 170 4ZZ 0.00009 -0.00052 -0.00033 0.00048 -0.00116 171 4XY -0.00006 -0.00012 0.00008 -0.00035 0.00074 172 4XZ -0.00038 0.00062 0.00002 0.00008 -0.00026 173 4YZ 0.00013 0.00011 0.00031 -0.00111 0.00199 174 16 H 1S -0.01024 0.00740 -0.00360 0.00761 -0.01999 175 2S -0.00918 0.00854 -0.00243 0.00792 -0.01755 176 17 H 1S -0.00568 0.00207 0.00549 -0.05287 0.10196 177 2S -0.00581 0.00284 0.00499 -0.00700 0.02105 178 18 H 1S 0.00029 -0.00020 0.00198 0.01166 -0.02373 179 2S 0.00036 -0.00043 0.00306 0.01408 -0.02635 180 19 H 1S -0.00020 0.00062 -0.00110 -0.00710 0.01561 181 2S -0.00069 0.00148 -0.00254 -0.00908 0.02150 182 20 H 1S 0.00039 -0.00149 0.00084 -0.00090 0.00147 183 2S 0.00092 -0.00196 0.00199 -0.00047 -0.00004 184 21 H 1S 0.00122 -0.00093 0.00479 -0.00717 0.01458 185 2S 0.00059 -0.00158 0.00207 -0.00907 0.01876 186 22 H 1S 0.00762 -0.00091 0.00178 -0.05307 0.10305 187 2S 0.00741 -0.00197 0.00143 -0.00471 0.02008 188 23 H 1S 0.00696 -0.01312 -0.00751 0.00840 -0.02008 189 2S 0.00699 -0.01252 -0.00651 0.01010 -0.02085 101 102 103 104 105 101 2PX 0.41189 102 2PY 0.00498 0.38123 103 2PZ -0.00312 0.00574 0.38896 104 3S -0.00646 -0.00791 -0.02479 0.30211 105 3PX 0.18594 0.00354 0.00071 -0.00138 0.08584 106 3PY -0.00077 0.17352 0.00965 -0.00728 0.00185 107 3PZ 0.00744 0.00608 0.17988 -0.00700 0.00654 108 4XX 0.01071 0.01028 0.01118 -0.00035 0.00491 109 4YY 0.00055 -0.01508 -0.00106 -0.00514 0.00019 110 4ZZ -0.01051 0.00820 -0.00579 -0.00016 -0.00476 111 4XY 0.01580 0.00028 -0.00038 0.00117 0.00723 112 4XZ 0.01498 0.00054 -0.01184 -0.00235 0.00666 113 4YZ 0.00004 0.00066 0.01285 0.00250 0.00017 114 12 C 1S 0.01704 -0.02354 0.06431 0.00259 0.00270 115 2S -0.03364 0.04877 -0.13738 0.02396 -0.01326 116 2PX 0.00057 0.02060 -0.10093 0.09350 0.00001 117 2PY 0.02748 -0.03174 0.12227 -0.11190 0.01603 118 2PZ -0.08281 0.11057 -0.23444 0.08679 -0.03725 119 3S -0.03849 0.03628 -0.11066 0.00025 -0.01150 120 3PX 0.00014 0.00744 -0.03882 0.04849 -0.00163 121 3PY 0.00297 -0.01304 0.01893 -0.02852 -0.00036 122 3PZ -0.01544 0.05090 -0.09077 -0.00062 -0.00752 123 4XX 0.00729 -0.00065 0.00546 -0.00366 0.00316 124 4YY 0.00095 -0.00951 0.00362 -0.00683 0.00063 125 4ZZ -0.00569 0.00774 0.00069 0.01172 -0.00265 126 4XY -0.00082 0.00064 0.00405 -0.00382 -0.00044 127 4XZ 0.00912 0.00272 -0.00357 0.00372 0.00422 128 4YZ 0.00319 0.00436 0.00855 -0.00657 0.00139 129 13 C 1S -0.00839 0.00132 -0.01207 0.00759 -0.00454 130 2S 0.02186 -0.00322 0.03131 -0.01647 0.00902 131 2PX -0.00069 -0.00232 0.04903 0.00177 -0.00130 132 2PY 0.01085 0.00421 0.00699 0.01090 0.00744 133 2PZ 0.03289 -0.00692 0.02306 -0.07812 0.01494 134 3S 0.02773 0.00914 0.00222 0.01676 0.00631 135 3PX -0.00832 0.00778 0.01028 0.02535 -0.00639 136 3PY 0.02932 0.00643 0.03196 -0.02145 0.01539 137 3PZ 0.02852 -0.00237 -0.00726 -0.03854 0.01190 138 4XX -0.00027 0.00009 -0.00132 0.00276 -0.00006 139 4YY 0.00138 -0.00124 0.00396 -0.00434 0.00070 140 4ZZ -0.00377 0.00210 -0.00733 0.00349 -0.00170 141 4XY 0.00102 -0.00250 0.00402 -0.00173 0.00039 142 4XZ -0.00129 0.00116 -0.00607 0.00278 -0.00059 143 4YZ 0.00015 0.00023 0.00076 -0.00357 0.00017 144 14 C 1S -0.00207 -0.00389 -0.00787 0.01325 -0.00105 145 2S 0.00443 0.00856 0.01255 -0.02296 0.00171 146 2PX -0.00673 0.02850 -0.01130 -0.02357 -0.00050 147 2PY 0.00761 -0.01165 0.02365 -0.03011 0.00181 148 2PZ 0.00881 0.00379 0.02039 -0.00949 0.00164 149 3S 0.01307 0.01902 0.07874 -0.06109 0.00818 150 3PX -0.00580 0.01994 0.00223 -0.01894 -0.00074 151 3PY 0.01724 -0.00712 0.02445 -0.02943 0.00911 152 3PZ 0.00098 -0.00333 0.03400 -0.00439 -0.00003 153 4XX 0.00032 0.00082 -0.00066 -0.00152 0.00053 154 4YY 0.00065 -0.00190 0.00058 0.00206 -0.00004 155 4ZZ -0.00085 0.00047 -0.00074 0.00193 -0.00043 156 4XY -0.00037 0.00034 0.00159 0.00050 -0.00021 157 4XZ -0.00005 0.00073 0.00000 -0.00079 0.00014 158 4YZ 0.00122 -0.00083 0.00019 -0.00336 0.00073 159 15 C 1S -0.00180 -0.01024 -0.00337 -0.00081 0.00043 160 2S 0.00338 0.02611 0.01376 -0.01381 0.00408 161 2PX 0.00565 0.00238 0.00369 -0.04775 0.00899 162 2PY 0.00362 0.03525 0.00755 -0.07648 0.00860 163 2PZ 0.00162 0.03068 0.02390 0.00214 -0.00185 164 3S 0.01299 0.02809 -0.00621 -0.01020 0.00775 165 3PX -0.00200 0.00942 0.01453 -0.04241 0.00409 166 3PY 0.00019 0.01239 -0.02517 -0.02366 0.00203 167 3PZ -0.00413 0.02230 0.02493 0.01384 -0.00494 168 4XX 0.00015 0.00101 0.00235 -0.00084 0.00010 169 4YY -0.00054 -0.00817 -0.00101 0.00540 -0.00059 170 4ZZ 0.00019 0.00391 0.00006 -0.00337 0.00022 171 4XY 0.00001 -0.00174 -0.00057 0.00077 0.00018 172 4XZ -0.00081 0.00099 -0.00056 -0.00033 -0.00058 173 4YZ -0.00033 -0.00725 -0.00108 0.00251 -0.00018 174 16 H 1S -0.02272 0.02939 -0.00275 -0.01939 -0.01474 175 2S -0.04408 0.05181 -0.00217 -0.00376 -0.02329 176 17 H 1S -0.18032 0.08036 0.17916 0.09108 -0.07910 177 2S -0.16499 0.06613 0.15931 0.01900 -0.07323 178 18 H 1S 0.00666 -0.03135 0.03237 -0.06426 0.00612 179 2S 0.01502 -0.05920 0.06663 -0.06879 0.00959 180 19 H 1S -0.01135 0.01109 -0.03375 0.04175 -0.00460 181 2S -0.02678 0.01599 -0.06648 0.05146 -0.01217 182 20 H 1S 0.00009 -0.00103 -0.00298 0.00353 0.00131 183 2S 0.00382 -0.00098 0.00410 -0.00170 0.00384 184 21 H 1S -0.00152 -0.03618 -0.00437 0.04598 -0.00396 185 2S -0.00485 -0.06044 -0.01999 0.05205 -0.00611 186 22 H 1S 0.24405 0.09274 0.06769 0.08095 0.11185 187 2S 0.21324 0.07574 0.05592 -0.00678 0.09431 188 23 H 1S 0.01885 0.02735 -0.01612 -0.03337 0.00938 189 2S 0.03500 0.05264 -0.02226 -0.03232 0.01824 106 107 108 109 110 106 3PY 0.08588 107 3PZ 0.00766 0.09075 108 4XX 0.00455 0.00530 0.00113 109 4YY -0.00601 -0.00087 -0.00033 0.00121 110 4ZZ 0.00319 -0.00238 -0.00017 -0.00033 0.00105 111 4XY -0.00005 0.00023 0.00040 -0.00003 -0.00038 112 4XZ -0.00025 -0.00507 0.00023 0.00007 -0.00033 113 4YZ 0.00090 0.00612 0.00042 -0.00025 -0.00018 114 12 C 1S -0.00572 0.01308 0.00197 0.00080 -0.00456 115 2S 0.01151 -0.04401 -0.00451 -0.00221 0.00847 116 2PX 0.01361 -0.04343 -0.00735 -0.00071 0.00572 117 2PY 0.00252 0.05785 0.00167 0.00983 -0.00739 118 2PZ 0.05348 -0.11711 -0.00376 -0.00222 0.00103 119 3S 0.00990 -0.02317 -0.00465 -0.00176 0.00860 120 3PX 0.00133 -0.01621 -0.00410 -0.00124 0.00454 121 3PY -0.00478 0.00278 -0.00008 0.00343 -0.00230 122 3PZ 0.02380 -0.04787 0.00009 -0.00014 -0.00148 123 4XX -0.00082 0.00129 0.00055 -0.00011 -0.00043 124 4YY -0.00362 0.00255 -0.00029 0.00085 -0.00040 125 4ZZ 0.00392 -0.00032 0.00004 -0.00055 0.00029 126 4XY -0.00013 0.00239 0.00017 -0.00004 0.00001 127 4XZ 0.00107 -0.00116 0.00026 -0.00019 -0.00010 128 4YZ 0.00181 0.00427 0.00039 -0.00020 0.00009 129 13 C 1S 0.00412 -0.00802 -0.00114 0.00068 -0.00030 130 2S -0.00875 0.01862 0.00235 -0.00152 0.00017 131 2PX -0.00737 0.04077 -0.00085 -0.00310 0.00630 132 2PY 0.00453 -0.00839 0.00218 -0.00171 0.00096 133 2PZ -0.02098 0.02256 0.00525 -0.00200 -0.00132 134 3S -0.01093 -0.00613 0.00156 -0.00276 0.00089 135 3PX 0.00283 0.00785 -0.00185 -0.00146 0.00367 136 3PY 0.00707 0.01124 0.00296 0.00003 -0.00188 137 3PZ -0.00932 -0.00485 0.00260 -0.00033 -0.00192 138 4XX -0.00008 -0.00041 -0.00019 -0.00015 0.00036 139 4YY 0.00008 0.00203 0.00007 0.00035 -0.00033 140 4ZZ 0.00119 -0.00434 -0.00013 -0.00004 0.00002 141 4XY -0.00210 0.00271 0.00006 0.00000 0.00010 142 4XZ 0.00026 -0.00304 -0.00013 -0.00017 0.00024 143 4YZ -0.00024 0.00128 0.00012 0.00008 -0.00004 144 14 C 1S -0.00348 -0.00485 -0.00029 -0.00010 0.00024 145 2S 0.00737 0.00736 0.00034 0.00025 -0.00042 146 2PX 0.02762 -0.00609 -0.00037 0.00061 0.00010 147 2PY -0.00896 0.02430 -0.00022 0.00192 -0.00197 148 2PZ -0.00192 0.00451 0.00077 -0.00177 0.00058 149 3S 0.01687 0.04100 0.00343 0.00111 -0.00283 150 3PX 0.01749 0.00215 0.00066 0.00062 -0.00075 151 3PY -0.00057 0.01697 0.00108 0.00183 -0.00254 152 3PZ -0.00541 0.01556 0.00115 -0.00139 0.00033 153 4XX 0.00108 -0.00033 0.00006 0.00004 -0.00006 154 4YY -0.00223 0.00056 0.00000 -0.00008 0.00004 155 4ZZ 0.00055 -0.00068 -0.00005 0.00000 0.00005 156 4XY 0.00015 0.00145 -0.00006 -0.00012 0.00026 157 4XZ 0.00102 -0.00003 0.00003 0.00001 -0.00002 158 4YZ -0.00067 0.00060 0.00020 0.00000 -0.00013 159 15 C 1S -0.00686 0.00015 -0.00043 -0.00056 0.00017 160 2S 0.01928 0.00718 0.00104 0.00087 -0.00091 161 2PX 0.00925 0.01329 0.00160 0.00257 -0.00294 162 2PY 0.05186 0.00335 0.00085 0.00191 -0.00150 163 2PZ 0.01858 0.01589 -0.00002 0.00052 0.00092 164 3S 0.01838 -0.00338 0.00059 0.00051 -0.00049 165 3PX 0.01155 0.01373 0.00184 0.00137 -0.00226 166 3PY 0.01564 -0.01144 -0.00079 0.00036 0.00066 167 3PZ 0.00893 0.01344 -0.00001 -0.00118 0.00161 168 4XX 0.00038 0.00078 0.00012 -0.00021 0.00010 169 4YY -0.00566 0.00002 -0.00023 0.00009 -0.00009 170 4ZZ 0.00313 -0.00023 0.00006 0.00022 -0.00005 171 4XY -0.00046 -0.00014 -0.00006 0.00008 -0.00001 172 4XZ 0.00110 -0.00060 -0.00005 0.00008 0.00003 173 4YZ -0.00319 -0.00055 -0.00021 0.00034 -0.00021 174 16 H 1S 0.01813 -0.00845 -0.00095 0.00175 0.00161 175 2S 0.02465 -0.00580 -0.00070 -0.00149 0.00325 176 17 H 1S 0.04175 0.08294 0.00244 -0.00577 0.00363 177 2S 0.03396 0.07121 0.00132 -0.00435 0.00445 178 18 H 1S -0.00755 0.02544 -0.00156 0.00650 -0.00183 179 2S -0.01771 0.03800 -0.00043 0.00719 -0.00457 180 19 H 1S 0.01306 -0.02989 -0.00119 0.00008 -0.00017 181 2S 0.01574 -0.04620 -0.00276 -0.00016 0.00099 182 20 H 1S 0.00022 -0.00069 0.00044 -0.00008 0.00018 183 2S 0.00066 0.00422 0.00114 -0.00033 -0.00007 184 21 H 1S -0.03698 -0.00022 -0.00081 -0.00011 -0.00002 185 2S -0.04914 -0.00663 -0.00228 0.00023 0.00043 186 22 H 1S 0.04135 0.03921 0.01149 -0.00487 -0.00662 187 2S 0.02995 0.02571 0.01043 -0.00282 -0.00646 188 23 H 1S 0.01273 -0.01223 0.00038 0.00276 -0.00025 189 2S 0.02123 -0.01139 0.00188 -0.00031 0.00040 111 112 113 114 115 111 4XY 0.00095 112 4XZ 0.00054 0.00130 113 4YZ 0.00004 -0.00042 0.00091 114 12 C 1S 0.00115 -0.00264 0.00410 2.05499 115 2S -0.00204 0.00523 -0.00768 -0.06133 0.32633 116 2PX 0.00144 -0.00786 -0.00393 0.00315 -0.00484 117 2PY -0.00102 -0.00344 -0.00339 -0.00192 -0.00375 118 2PZ -0.00361 0.00570 -0.00870 0.00214 0.00093 119 3S -0.00248 0.00330 -0.00614 -0.19785 0.29075 120 3PX 0.00119 -0.00506 -0.00155 -0.00758 0.01606 121 3PY -0.00060 -0.00035 -0.00275 0.00759 0.00818 122 3PZ -0.00105 0.00512 -0.00416 0.00299 -0.00463 123 4XX 0.00026 0.00024 0.00030 -0.01132 -0.01296 124 4YY -0.00004 -0.00016 -0.00031 -0.01838 0.00158 125 4ZZ -0.00009 -0.00052 0.00033 -0.01398 -0.00730 126 4XY -0.00006 0.00012 0.00008 -0.00162 0.00345 127 4XZ 0.00038 0.00062 -0.00002 -0.00249 0.00560 128 4YZ 0.00013 -0.00011 0.00031 0.00081 -0.00152 129 13 C 1S -0.00024 -0.00130 -0.00054 0.01788 -0.03383 130 2S 0.00072 0.00293 0.00140 -0.03602 0.06174 131 2PX 0.00134 -0.00156 0.00383 -0.05995 0.12174 132 2PY -0.00013 0.00303 0.00172 -0.03613 0.07521 133 2PZ -0.00013 0.00928 0.00056 -0.04300 0.08348 134 3S 0.00124 0.00204 -0.00073 0.01168 0.01679 135 3PX 0.00086 -0.00284 0.00128 -0.00740 0.03366 136 3PY 0.00104 0.00236 0.00183 -0.00604 0.00946 137 3PZ 0.00037 0.00494 -0.00127 0.00477 0.00610 138 4XX 0.00004 -0.00027 0.00005 -0.00161 0.00279 139 4YY -0.00002 -0.00010 -0.00011 0.00119 -0.00345 140 4ZZ -0.00015 0.00019 -0.00019 -0.00025 0.00008 141 4XY 0.00001 -0.00001 0.00008 -0.00373 0.00670 142 4XZ -0.00004 0.00024 -0.00013 -0.00330 0.00638 143 4YZ -0.00002 0.00032 -0.00005 -0.00331 0.00625 144 14 C 1S 0.00007 0.00019 0.00019 -0.00340 0.00823 145 2S -0.00035 -0.00044 -0.00081 0.00831 -0.01879 146 2PX -0.00023 0.00101 -0.00128 0.00083 -0.00176 147 2PY 0.00100 -0.00088 0.00015 0.01223 -0.03289 148 2PZ -0.00058 -0.00064 -0.00009 0.00587 -0.01502 149 3S -0.00078 -0.00001 0.00128 -0.00303 -0.01977 150 3PX -0.00013 0.00164 0.00001 -0.00672 0.00621 151 3PY 0.00123 0.00060 0.00086 0.00510 -0.01886 152 3PZ -0.00081 -0.00082 0.00131 -0.00511 -0.00130 153 4XX -0.00002 0.00009 0.00003 0.00018 -0.00040 154 4YY 0.00002 0.00005 -0.00008 -0.00096 0.00213 155 4ZZ 0.00008 -0.00005 0.00019 -0.00025 0.00080 156 4XY 0.00008 -0.00014 0.00027 -0.00180 0.00376 157 4XZ 0.00002 0.00004 0.00018 -0.00009 0.00017 158 4YZ 0.00000 0.00038 0.00006 -0.00116 0.00223 159 15 C 1S -0.00034 -0.00007 -0.00151 -0.00468 0.00678 160 2S 0.00060 0.00013 0.00341 0.00678 -0.01943 161 2PX -0.00054 0.00227 0.00258 0.00446 -0.01500 162 2PY 0.00070 0.00069 0.00453 0.01024 -0.02847 163 2PZ 0.00295 -0.00231 0.00723 -0.00219 0.00307 164 3S 0.00114 -0.00027 0.00211 0.02825 -0.03183 165 3PX -0.00075 0.00192 0.00125 0.00348 -0.01222 166 3PY 0.00018 0.00021 0.00038 0.01063 -0.00753 167 3PZ 0.00084 -0.00236 0.00342 -0.00234 0.00648 168 4XX -0.00020 -0.00014 -0.00004 -0.00045 -0.00045 169 4YY -0.00003 -0.00003 -0.00020 -0.00084 0.00068 170 4ZZ 0.00017 0.00008 0.00002 -0.00046 0.00014 171 4XY -0.00002 -0.00002 0.00012 -0.00044 0.00070 172 4XZ -0.00028 0.00001 0.00009 0.00005 0.00038 173 4YZ 0.00007 0.00004 0.00018 0.00001 -0.00004 174 16 H 1S -0.00761 -0.00093 -0.00178 -0.00421 0.01108 175 2S -0.00741 -0.00199 -0.00143 -0.00628 0.01442 176 17 H 1S -0.00695 -0.01313 0.00749 0.00810 -0.02346 177 2S -0.00698 -0.01253 0.00650 0.01255 -0.02989 178 18 H 1S -0.00121 -0.00093 -0.00478 -0.05968 0.11295 179 2S -0.00058 -0.00157 -0.00205 -0.01310 0.02596 180 19 H 1S -0.00038 -0.00149 -0.00084 0.01338 -0.02790 181 2S -0.00092 -0.00197 -0.00199 0.01887 -0.03228 182 20 H 1S 0.00020 0.00062 0.00110 -0.00753 0.01707 183 2S 0.00068 0.00148 0.00253 -0.01234 0.02409 184 21 H 1S -0.00030 -0.00020 -0.00198 -0.00252 0.00795 185 2S -0.00036 -0.00044 -0.00306 -0.00361 0.01394 186 22 H 1S 0.01022 0.00744 0.00361 0.00809 -0.01963 187 2S 0.00916 0.00857 0.00245 0.01421 -0.02689 188 23 H 1S 0.00567 0.00208 -0.00549 -0.00194 0.00810 189 2S 0.00579 0.00285 -0.00500 -0.00257 0.00829 116 117 118 119 120 116 2PX 0.35439 117 2PY 0.02302 0.41150 118 2PZ 0.04004 -0.00391 0.38398 119 3S 0.01232 0.00350 -0.02810 0.30080 120 3PX 0.19633 -0.01982 -0.03213 0.02134 0.12483 121 3PY 0.00468 0.13001 0.01754 -0.00568 -0.00622 122 3PZ -0.04847 0.01426 0.17020 -0.02586 -0.05265 123 4XX -0.00889 -0.00494 -0.00139 -0.01129 -0.00519 124 4YY 0.00431 0.02196 -0.00249 0.00386 0.00114 125 4ZZ 0.00780 -0.01080 0.00469 -0.00678 0.00449 126 4XY -0.00761 0.00006 -0.00415 0.00321 -0.00319 127 4XZ -0.00455 -0.00527 -0.00117 0.00351 -0.00170 128 4YZ -0.00335 -0.00224 -0.01082 -0.00059 -0.00006 129 13 C 1S 0.05518 0.03898 0.04366 -0.00917 0.01231 130 2S -0.11755 -0.07531 -0.08984 0.03345 -0.03510 131 2PX 0.00684 -0.13771 -0.21186 0.13120 0.04966 132 2PY -0.13512 -0.05048 -0.08002 0.04986 -0.06227 133 2PZ -0.24271 -0.06391 -0.01522 0.09076 -0.12917 134 3S -0.04594 -0.10474 -0.05022 -0.02640 0.00780 135 3PX 0.07514 -0.06141 -0.09003 0.02879 0.06570 136 3PY -0.09232 0.00977 -0.03203 0.00106 -0.05177 137 3PZ -0.09996 -0.00559 0.03874 0.00191 -0.06100 138 4XX 0.00835 -0.00424 -0.00522 0.00398 0.00568 139 4YY 0.00222 0.01330 0.00248 -0.00289 -0.00024 140 4ZZ -0.00220 -0.00190 0.01017 -0.00161 -0.00269 141 4XY -0.00236 0.00166 -0.00837 0.00853 0.00000 142 4XZ -0.00298 -0.00724 0.00073 0.00403 -0.00055 143 4YZ -0.00856 0.00164 -0.00097 0.00761 -0.00548 144 14 C 1S -0.00833 -0.01167 -0.00447 0.00597 -0.00436 145 2S 0.02657 0.02673 0.01371 -0.02040 0.01396 146 2PX -0.00636 0.00246 0.02038 -0.03768 -0.00485 147 2PY 0.03170 0.03370 0.01506 -0.02412 0.01849 148 2PZ 0.02712 0.00712 -0.00548 -0.04548 0.03618 149 3S -0.05026 0.09134 -0.01047 -0.00894 -0.03718 150 3PX -0.04986 0.00087 0.00960 -0.00718 -0.03348 151 3PY -0.02115 0.05079 0.00770 -0.01227 -0.01956 152 3PZ -0.00970 -0.00100 -0.02947 -0.00388 0.00650 153 4XX -0.00314 0.00095 0.00187 0.00002 -0.00305 154 4YY -0.00146 -0.00420 -0.00324 0.00134 0.00080 155 4ZZ 0.00074 -0.00076 -0.00147 0.00112 0.00046 156 4XY 0.00179 -0.00591 -0.00819 0.00564 0.00236 157 4XZ -0.00173 0.00001 -0.00049 0.00037 -0.00134 158 4YZ -0.01077 -0.00219 0.00079 0.00432 -0.00703 159 15 C 1S 0.00441 -0.01024 -0.00218 0.02824 0.00344 160 2S -0.01488 0.02845 0.00305 -0.03181 -0.01212 161 2PX -0.09411 0.02692 0.03869 0.02293 -0.08556 162 2PY -0.02683 0.03619 0.01458 -0.03188 -0.02903 163 2PZ 0.03861 -0.01447 -0.06997 0.02406 0.03404 164 3S 0.02306 0.03177 0.02406 -0.04410 0.00584 165 3PX -0.08550 0.02909 0.03410 0.00576 -0.07056 166 3PY 0.01951 -0.01165 0.01768 -0.00618 0.00669 167 3PZ 0.04463 -0.01710 -0.05611 0.01064 0.04024 168 4XX 0.00092 0.00052 -0.00106 0.00048 0.00074 169 4YY 0.00196 -0.00122 -0.00053 0.00050 0.00169 170 4ZZ -0.00232 0.00074 0.00066 0.00055 -0.00204 171 4XY -0.00076 -0.00097 -0.00146 0.00203 -0.00098 172 4XZ 0.00001 -0.00024 0.00002 -0.00018 -0.00004 173 4YZ -0.00160 0.00042 -0.00128 0.00050 -0.00116 174 16 H 1S 0.01222 -0.01110 0.01088 0.01099 0.00908 175 2S 0.02775 -0.02015 0.01328 0.01058 0.02206 176 17 H 1S -0.00300 0.00517 -0.02612 -0.01621 0.00407 177 2S 0.00777 0.01037 -0.05900 -0.01439 0.01443 178 18 H 1S 0.02949 0.26417 -0.02241 0.11236 0.00500 179 2S 0.00935 0.24495 -0.02176 0.03319 -0.01109 180 19 H 1S 0.03272 0.00417 0.03215 -0.05771 0.01771 181 2S 0.07741 -0.00151 0.06794 -0.05898 0.03770 182 20 H 1S -0.03033 -0.01508 -0.01498 0.04152 -0.02564 183 2S -0.06566 -0.03039 -0.02985 0.04888 -0.04374 184 21 H 1S 0.01086 -0.00924 -0.00290 0.00544 0.01173 185 2S 0.03426 -0.02540 -0.00575 0.01444 0.02811 186 22 H 1S -0.02500 0.00186 -0.02346 -0.03206 -0.01667 187 2S -0.08196 0.01222 -0.02902 -0.04478 -0.04617 188 23 H 1S -0.00893 -0.00402 0.02448 -0.00357 -0.00076 189 2S -0.01198 -0.01251 0.03392 0.00100 -0.00619 121 122 123 124 125 121 3PY 0.05323 122 3PZ 0.01511 0.09657 123 4XX -0.00167 0.00074 0.00150 124 4YY 0.00653 -0.00037 -0.00052 0.00186 125 4ZZ -0.00330 -0.00006 0.00006 -0.00073 0.00145 126 4XY -0.00011 -0.00028 0.00000 0.00013 -0.00035 127 4XZ -0.00145 0.00062 -0.00001 -0.00039 0.00006 128 4YZ -0.00161 -0.00357 0.00014 -0.00011 -0.00004 129 13 C 1S 0.00983 0.00437 -0.00197 0.00154 0.00016 130 2S -0.02569 -0.01210 0.00318 -0.00339 -0.00117 131 2PX -0.05350 -0.09572 -0.01089 -0.00156 0.00181 132 2PY -0.00531 -0.03263 0.00515 -0.01233 0.00100 133 2PZ -0.02374 0.02870 0.00702 -0.00146 -0.01328 134 3S -0.01875 -0.00660 0.00432 -0.00597 0.00227 135 3PX -0.01755 -0.05085 -0.00752 -0.00073 0.00472 136 3PY 0.00218 0.00022 0.00330 -0.00312 -0.00133 137 3PZ 0.00261 0.03335 0.00593 -0.00082 -0.00632 138 4XX -0.00159 -0.00484 -0.00025 -0.00024 0.00024 139 4YY 0.00408 0.00199 -0.00020 0.00096 -0.00037 140 4ZZ 0.00056 0.00448 0.00012 -0.00047 0.00030 141 4XY 0.00028 -0.00454 -0.00005 0.00024 -0.00056 142 4XZ -0.00162 0.00042 0.00004 -0.00056 0.00018 143 4YZ 0.00013 0.00162 -0.00034 0.00029 -0.00043 144 14 C 1S -0.00283 -0.00411 0.00055 -0.00184 0.00071 145 2S 0.01068 0.00853 -0.00122 0.00439 -0.00115 146 2PX 0.00146 0.03957 -0.00655 0.00164 0.00388 147 2PY -0.00566 0.02542 -0.00245 0.00977 -0.00241 148 2PZ 0.01117 -0.01411 0.00490 0.00044 -0.00350 149 3S 0.02368 0.01300 -0.00039 0.00672 -0.00419 150 3PX -0.00139 0.03086 -0.00409 0.00057 0.00209 151 3PY 0.00589 0.01854 -0.00039 0.00498 -0.00246 152 3PZ 0.00064 -0.02247 0.00388 -0.00061 -0.00267 153 4XX -0.00038 0.00162 0.00008 -0.00015 0.00001 154 4YY -0.00087 -0.00086 0.00005 -0.00003 -0.00001 155 4ZZ 0.00001 -0.00207 -0.00004 -0.00027 0.00015 156 4XY -0.00276 -0.00457 -0.00039 -0.00013 0.00015 157 4XZ -0.00020 -0.00042 -0.00001 -0.00009 -0.00001 158 4YZ -0.00146 0.00175 0.00032 -0.00012 -0.00047 159 15 C 1S -0.01061 -0.00233 -0.00045 -0.00084 -0.00046 160 2S 0.00750 0.00642 -0.00045 0.00068 0.00014 161 2PX -0.01958 0.04464 0.00092 0.00196 -0.00232 162 2PY -0.01164 0.01710 -0.00052 0.00122 -0.00074 163 2PZ -0.01756 -0.05608 -0.00105 -0.00054 0.00066 164 3S 0.00612 0.01060 0.00048 0.00050 0.00055 165 3PX -0.00676 0.04021 0.00075 0.00168 -0.00205 166 3PY -0.01300 0.00676 -0.00022 -0.00039 0.00018 167 3PZ -0.00668 -0.04212 -0.00188 -0.00021 0.00145 168 4XX 0.00022 -0.00188 0.00045 -0.00016 -0.00017 169 4YY 0.00039 -0.00020 -0.00016 0.00037 -0.00008 170 4ZZ -0.00018 0.00145 -0.00017 -0.00008 0.00018 171 4XY -0.00099 -0.00104 0.00001 -0.00015 0.00005 172 4XZ 0.00026 -0.00010 -0.00018 -0.00005 0.00012 173 4YZ 0.00008 -0.00136 0.00007 0.00004 -0.00014 174 16 H 1S 0.00456 0.00276 -0.00024 -0.00155 0.00123 175 2S 0.00344 -0.00201 -0.00114 -0.00210 0.00239 176 17 H 1S -0.00728 -0.02954 -0.00244 -0.00242 0.00811 177 2S -0.00673 -0.04305 -0.00102 -0.00166 0.00534 178 18 H 1S 0.08411 -0.00399 -0.00852 0.01671 -0.00994 179 2S 0.07233 0.00223 -0.00501 0.01588 -0.00875 180 19 H 1S 0.01039 0.00732 0.00307 -0.00534 0.00631 181 2S 0.01143 0.01286 0.00157 -0.00514 0.00695 182 20 H 1S -0.00657 -0.01357 0.00034 -0.00257 0.00002 183 2S -0.01571 -0.01524 0.00110 -0.00387 -0.00050 184 21 H 1S 0.00990 -0.00324 -0.00021 0.00086 -0.00008 185 2S 0.00402 -0.00900 -0.00090 0.00150 -0.00030 186 22 H 1S -0.00582 0.00218 0.00457 -0.00287 0.00116 187 2S 0.00375 0.01688 0.00610 -0.00200 -0.00219 188 23 H 1S 0.00939 0.02501 0.00137 -0.00101 -0.00013 189 2S 0.00173 0.02870 0.00250 -0.00204 -0.00037 126 127 128 129 130 126 4XY 0.00042 127 4XZ 0.00009 0.00069 128 4YZ 0.00027 0.00008 0.00065 129 13 C 1S -0.00333 -0.00415 -0.00298 2.05271 130 2S 0.00664 0.00767 0.00598 -0.06212 0.32495 131 2PX 0.00346 0.00322 0.00805 0.00133 0.00225 132 2PY -0.00262 0.00661 -0.00169 -0.00054 -0.00162 133 2PZ 0.00805 0.00047 0.00180 -0.00083 0.00778 134 3S 0.00401 0.00599 0.00436 -0.16068 0.24767 135 3PX -0.00041 0.00116 0.00322 0.00664 -0.02275 136 3PY 0.00005 0.00283 0.00033 -0.00379 0.01624 137 3PZ 0.00232 -0.00064 -0.00095 0.00493 -0.01455 138 4XX -0.00028 -0.00010 -0.00001 -0.01431 -0.00947 139 4YY 0.00009 -0.00031 -0.00002 -0.01700 -0.00307 140 4ZZ -0.00028 0.00010 -0.00044 -0.01611 -0.00535 141 4XY 0.00027 -0.00010 0.00010 0.00088 -0.00123 142 4XZ 0.00003 0.00045 -0.00005 -0.00454 0.00944 143 4YZ 0.00026 0.00003 0.00013 0.00203 -0.00343 144 14 C 1S -0.00099 0.00063 -0.00075 0.01672 -0.03254 145 2S 0.00186 -0.00122 0.00146 -0.03254 0.05577 146 2PX -0.00105 0.00247 0.00231 0.00476 -0.01022 147 2PY 0.00570 -0.00137 0.00453 -0.07796 0.16057 148 2PZ 0.00147 -0.00179 -0.00110 -0.00365 0.00104 149 3S 0.00341 -0.00158 0.00238 -0.00467 0.03449 150 3PX 0.00024 0.00231 0.00190 0.00094 0.00532 151 3PY 0.00201 -0.00038 0.00140 -0.01400 0.04346 152 3PZ 0.00151 -0.00107 -0.00022 -0.00372 0.00943 153 4XX -0.00021 0.00001 -0.00008 0.00249 -0.00552 154 4YY 0.00031 0.00021 0.00023 -0.00695 0.01218 155 4ZZ -0.00018 0.00003 -0.00018 0.00269 -0.00612 156 4XY 0.00009 0.00008 0.00029 0.00015 0.00022 157 4XZ -0.00005 0.00004 -0.00004 0.00058 -0.00150 158 4YZ 0.00023 0.00001 0.00003 0.00017 0.00012 159 15 C 1S 0.00044 0.00005 -0.00001 -0.00340 0.00831 160 2S -0.00070 0.00038 0.00005 0.00823 -0.01880 161 2PX 0.00076 0.00002 0.00161 -0.00831 0.02653 162 2PY -0.00097 0.00024 0.00042 0.01168 -0.02677 163 2PZ 0.00145 0.00003 0.00128 -0.00445 0.01367 164 3S -0.00202 -0.00018 -0.00050 0.00597 -0.02037 165 3PX 0.00098 -0.00004 0.00116 -0.00436 0.01393 166 3PY -0.00099 -0.00026 0.00007 0.00284 -0.01069 167 3PZ 0.00105 -0.00009 0.00136 -0.00411 0.00851 168 4XX -0.00001 -0.00019 -0.00007 0.00055 -0.00122 169 4YY 0.00015 -0.00005 -0.00004 -0.00185 0.00439 170 4ZZ -0.00005 0.00012 0.00014 0.00071 -0.00116 171 4XY -0.00013 0.00004 -0.00005 0.00099 -0.00185 172 4XZ -0.00004 0.00005 0.00000 0.00064 -0.00123 173 4YZ -0.00005 0.00000 -0.00025 0.00075 -0.00144 174 16 H 1S 0.00018 -0.00082 0.00098 -0.00059 0.00017 175 2S 0.00041 -0.00093 0.00075 -0.00092 -0.00025 176 17 H 1S 0.00106 -0.00402 0.00143 0.00158 -0.00349 177 2S 0.00102 -0.00504 0.00279 0.00142 -0.00406 178 18 H 1S 0.00155 -0.00194 -0.00167 0.01210 -0.02453 179 2S 0.00136 -0.00309 -0.00101 0.01361 -0.02471 180 19 H 1S -0.00350 0.00386 -0.00212 -0.06016 0.11225 181 2S -0.00520 0.00175 -0.00394 -0.01304 0.02497 182 20 H 1S -0.00086 0.00030 -0.00058 0.01228 -0.02562 183 2S -0.00038 0.00117 -0.00018 0.01464 -0.02568 184 21 H 1S 0.00059 -0.00022 -0.00041 -0.00849 0.01865 185 2S 0.00079 -0.00062 -0.00057 -0.01195 0.02528 186 22 H 1S 0.00001 0.00707 0.00219 -0.00760 0.01927 187 2S 0.00146 0.00575 0.00327 -0.01117 0.02905 188 23 H 1S 0.00010 0.00069 0.00104 -0.00137 0.00184 189 2S -0.00006 0.00099 0.00117 -0.00228 0.00336 131 132 133 134 135 131 2PX 0.36898 132 2PY -0.00012 0.41333 133 2PZ 0.03329 0.00267 0.39025 134 3S -0.01951 -0.01119 -0.02948 0.25017 135 3PX 0.18143 -0.01271 -0.07529 -0.00526 0.12005 136 3PY -0.01319 0.13843 0.02582 -0.00771 -0.02130 137 3PZ -0.05971 0.00574 0.16798 -0.01272 -0.06582 138 4XX 0.00802 0.00593 -0.00342 -0.00562 0.00525 139 4YY -0.00430 -0.01307 -0.00043 -0.00310 -0.00157 140 4ZZ -0.00687 0.01026 -0.00255 -0.00247 -0.00263 141 4XY 0.00497 0.00022 0.01075 -0.00262 -0.00017 142 4XZ -0.00067 0.00920 -0.00217 0.00814 -0.00040 143 4YZ 0.00949 -0.00199 0.01031 -0.00707 0.00159 144 14 C 1S 0.00482 0.07797 -0.00353 -0.00468 0.00094 145 2S -0.01034 -0.16058 0.00078 0.03452 0.00533 146 2PX 0.11574 0.00836 -0.08835 -0.00795 0.08532 147 2PY -0.00864 -0.31237 0.00016 0.12657 -0.01492 148 2PZ -0.08831 -0.00063 0.08701 0.05762 -0.03724 149 3S -0.00801 -0.12663 0.05745 -0.01750 -0.01591 150 3PX 0.08530 0.01481 -0.03722 -0.01592 0.04727 151 3PY -0.01558 -0.09114 0.01181 0.01401 -0.01989 152 3PZ -0.04782 0.01846 0.07394 0.02529 -0.03344 153 4XX 0.00011 0.00872 -0.00016 -0.00631 -0.00086 154 4YY 0.00107 -0.00580 0.00048 0.01206 -0.00009 155 4ZZ 0.00092 0.00926 -0.00153 -0.00575 0.00114 156 4XY 0.01297 -0.00147 -0.00018 -0.00224 0.00624 157 4XZ 0.00062 0.00312 0.00044 -0.00359 0.00029 158 4YZ 0.00004 0.00019 0.01359 -0.00427 -0.00436 159 15 C 1S 0.00083 -0.01225 0.00586 -0.00302 -0.00672 160 2S -0.00171 0.03291 -0.01500 -0.01978 0.00624 161 2PX -0.00641 -0.03167 0.02710 -0.05044 -0.04994 162 2PY -0.00246 0.03378 -0.00709 -0.09129 -0.00081 163 2PZ 0.02038 -0.01504 -0.00553 -0.01053 0.00964 164 3S -0.03771 0.02420 -0.04543 -0.00893 -0.00721 165 3PX -0.00497 -0.01849 0.03623 -0.03728 -0.03360 166 3PY -0.00159 -0.00562 -0.01117 -0.02368 0.00132 167 3PZ 0.03959 -0.02549 -0.01416 0.01305 0.03093 168 4XX -0.00653 0.00246 0.00489 -0.00039 -0.00408 169 4YY 0.00163 -0.00979 0.00043 0.00673 0.00057 170 4ZZ 0.00388 0.00242 -0.00350 -0.00420 0.00209 171 4XY 0.00107 0.00568 -0.00146 -0.00341 -0.00024 172 4XZ 0.00246 0.00138 -0.00178 -0.00159 0.00231 173 4YZ -0.00232 0.00451 0.00112 -0.00236 -0.00190 174 16 H 1S 0.00194 -0.00229 -0.00063 0.01950 0.00706 175 2S 0.00538 -0.00699 -0.00767 0.02804 0.01621 176 17 H 1S 0.02930 -0.00310 -0.02867 -0.01232 0.01933 177 2S 0.02922 0.00013 -0.02535 -0.01124 0.01783 178 18 H 1S -0.02457 -0.03573 -0.01202 -0.06201 -0.01713 179 2S -0.04786 -0.07137 -0.01048 -0.05923 -0.02899 180 19 H 1S -0.13257 0.13095 -0.18739 0.11510 -0.03238 181 2S -0.12143 0.11802 -0.18079 0.05424 -0.01785 182 20 H 1S 0.01876 0.04292 0.01323 -0.06038 -0.00248 183 2S 0.03390 0.08630 0.03946 -0.06760 -0.00573 184 21 H 1S 0.00143 -0.03521 0.00129 0.05608 0.00085 185 2S 0.01048 -0.06880 0.00303 0.06422 0.00660 186 22 H 1S 0.00237 0.01530 0.03244 0.01772 -0.00664 187 2S -0.00200 0.02101 0.07099 0.02307 -0.01663 188 23 H 1S -0.00286 0.00017 0.00658 0.02054 0.00049 189 2S -0.01503 0.00379 0.01957 0.01844 -0.01194 136 137 138 139 140 136 3PY 0.06238 137 3PZ 0.01398 0.09333 138 4XX -0.00006 -0.00247 0.00092 139 4YY -0.00297 0.00079 -0.00023 0.00114 140 4ZZ 0.00301 0.00047 0.00022 -0.00019 0.00089 141 4XY -0.00038 0.00331 0.00019 0.00000 -0.00032 142 4XZ 0.00261 -0.00110 -0.00007 -0.00048 0.00026 143 4YZ 0.00071 0.00212 -0.00003 0.00014 -0.00011 144 14 C 1S 0.01401 -0.00370 0.00249 -0.00695 0.00269 145 2S -0.04351 0.00936 -0.00553 0.01218 -0.00612 146 2PX 0.01546 -0.04786 0.00009 0.00109 0.00091 147 2PY -0.09114 -0.01864 -0.00873 0.00581 -0.00925 148 2PZ -0.01201 0.07387 -0.00018 0.00052 -0.00157 149 3S -0.01406 0.02529 -0.00630 0.01204 -0.00574 150 3PX 0.01985 -0.03340 -0.00087 -0.00009 0.00114 151 3PY -0.01363 -0.00060 -0.00383 0.00269 -0.00259 152 3PZ 0.00056 0.04480 0.00015 -0.00089 -0.00106 153 4XX 0.00383 0.00016 0.00022 -0.00029 0.00036 154 4YY -0.00269 -0.00090 -0.00029 -0.00016 -0.00028 155 4ZZ 0.00260 -0.00105 0.00036 -0.00028 0.00033 156 4XY -0.00084 -0.00342 0.00031 -0.00013 -0.00028 157 4XZ 0.00186 0.00022 0.00000 0.00023 0.00005 158 4YZ 0.00192 0.00546 -0.00020 0.00009 -0.00003 159 15 C 1S -0.00509 -0.00511 0.00018 -0.00097 -0.00025 160 2S 0.01885 -0.00130 -0.00040 0.00214 0.00079 161 2PX 0.02133 -0.00963 -0.00314 -0.00148 0.00076 162 2PY 0.05080 0.00114 -0.00096 0.00423 0.00076 163 2PZ -0.00761 -0.02947 0.00188 -0.00325 -0.00147 164 3S 0.01228 -0.00387 0.00001 0.00136 0.00111 165 3PX 0.01965 0.00660 -0.00305 0.00078 0.00047 166 3PY 0.00592 -0.00060 0.00037 0.00088 -0.00001 167 3PZ -0.01857 -0.02249 0.00163 -0.00087 -0.00208 168 4XX 0.00039 0.00387 0.00008 0.00005 -0.00004 169 4YY -0.00499 -0.00061 -0.00015 -0.00003 -0.00027 170 4ZZ 0.00247 -0.00267 0.00001 -0.00001 0.00015 171 4XY 0.00201 -0.00151 0.00021 -0.00031 0.00018 172 4XZ 0.00038 -0.00107 0.00001 0.00021 0.00003 173 4YZ 0.00139 0.00022 0.00008 -0.00023 0.00018 174 16 H 1S -0.01409 0.00036 0.00055 0.00013 -0.00009 175 2S -0.02158 -0.00403 0.00080 0.00006 -0.00013 176 17 H 1S -0.00435 -0.03019 0.00081 -0.00014 -0.00072 177 2S -0.00455 -0.02563 0.00164 -0.00012 -0.00169 178 18 H 1S -0.00228 -0.00668 -0.00145 0.00805 -0.00272 179 2S -0.00590 -0.00120 -0.00308 0.00888 -0.00329 180 19 H 1S 0.03917 -0.05969 -0.00193 -0.00405 0.00549 181 2S 0.02562 -0.05144 0.00068 -0.00360 0.00646 182 20 H 1S 0.01991 -0.00276 0.00082 0.00184 0.00080 183 2S 0.03826 0.00231 0.00161 -0.00153 0.00193 184 21 H 1S -0.03258 -0.00071 -0.00029 -0.00127 -0.00082 185 2S -0.04800 -0.00212 -0.00007 -0.00118 -0.00192 186 22 H 1S 0.02871 0.01869 -0.00089 0.00033 -0.00156 187 2S 0.03778 0.03882 -0.00252 0.00077 -0.00124 188 23 H 1S 0.00487 0.01533 -0.00054 -0.00031 0.00070 189 2S 0.00768 0.02316 -0.00055 -0.00064 0.00071 141 142 143 144 145 141 4XY 0.00095 142 4XZ -0.00017 0.00067 143 4YZ 0.00042 -0.00028 0.00117 144 14 C 1S -0.00016 0.00058 -0.00019 2.05271 145 2S -0.00020 -0.00150 -0.00008 -0.06213 0.32497 146 2PX -0.01297 0.00060 -0.00005 0.00132 0.00227 147 2PY -0.00144 -0.00312 0.00024 0.00053 0.00162 148 2PZ 0.00017 0.00042 -0.01358 -0.00083 0.00777 149 3S 0.00227 -0.00358 0.00430 -0.16066 0.24763 150 3PX -0.00623 0.00029 0.00435 0.00664 -0.02275 151 3PY -0.00083 -0.00185 0.00193 0.00378 -0.01619 152 3PZ 0.00341 0.00022 -0.00545 0.00495 -0.01463 153 4XX -0.00031 0.00000 0.00020 -0.01431 -0.00947 154 4YY 0.00013 0.00023 -0.00009 -0.01699 -0.00308 155 4ZZ 0.00028 0.00005 0.00003 -0.01612 -0.00534 156 4XY 0.00043 -0.00005 0.00050 -0.00088 0.00123 157 4XZ 0.00005 0.00004 0.00011 -0.00455 0.00945 158 4YZ 0.00050 -0.00011 0.00081 -0.00203 0.00342 159 15 C 1S 0.00180 -0.00008 0.00116 0.01789 -0.03603 160 2S -0.00376 0.00016 -0.00224 -0.03385 0.06177 161 2PX -0.00179 -0.00173 0.01076 0.05511 -0.11743 162 2PY -0.00592 -0.00002 -0.00219 -0.03912 0.07560 163 2PZ 0.00818 -0.00048 -0.00079 0.04363 -0.08978 164 3S -0.00563 0.00036 -0.00433 -0.00917 0.03349 165 3PX -0.00236 -0.00133 0.00703 0.01229 -0.03506 166 3PY -0.00276 0.00020 -0.00146 -0.00985 0.02577 167 3PZ 0.00456 -0.00042 -0.00175 0.00436 -0.01207 168 4XX 0.00039 -0.00001 -0.00032 -0.00196 0.00316 169 4YY 0.00013 -0.00009 0.00012 0.00152 -0.00337 170 4ZZ -0.00015 -0.00001 0.00047 0.00017 -0.00118 171 4XY 0.00009 0.00005 0.00023 0.00334 -0.00666 172 4XZ -0.00008 0.00004 -0.00001 -0.00414 0.00765 173 4YZ 0.00029 0.00004 0.00003 0.00299 -0.00600 174 16 H 1S 0.00000 0.00035 -0.00131 -0.00759 0.01927 175 2S 0.00028 0.00060 -0.00304 -0.01116 0.02903 176 17 H 1S 0.00062 -0.00133 -0.00077 -0.00137 0.00184 177 2S 0.00141 -0.00151 -0.00146 -0.00228 0.00336 178 18 H 1S 0.00412 -0.00312 0.00350 -0.00849 0.01865 179 2S 0.00216 -0.00474 0.00264 -0.01195 0.02528 180 19 H 1S -0.00786 0.00826 -0.01088 0.01228 -0.02561 181 2S -0.00774 0.00607 -0.01063 0.01464 -0.02567 182 20 H 1S 0.00512 -0.00001 0.00716 -0.06015 0.11224 183 2S 0.00529 0.00049 0.00782 -0.01303 0.02495 184 21 H 1S 0.00167 -0.00027 0.00090 0.01211 -0.02454 185 2S 0.00249 -0.00048 0.00055 0.01361 -0.02472 186 22 H 1S 0.00016 -0.00073 0.00083 -0.00059 0.00017 187 2S 0.00046 -0.00081 0.00265 -0.00092 -0.00024 188 23 H 1S -0.00159 0.00023 0.00150 0.00157 -0.00345 189 2S -0.00181 0.00036 0.00143 0.00141 -0.00403 146 147 148 149 150 146 2PX 0.36895 147 2PY 0.00010 0.41337 148 2PZ 0.03335 -0.00266 0.39021 149 3S -0.01951 0.01126 -0.02945 0.25002 150 3PX 0.18139 0.01275 -0.07517 -0.00533 0.11994 151 3PY 0.01324 0.13841 -0.02575 0.00773 0.02131 152 3PZ -0.05966 -0.00571 0.16786 -0.01274 -0.06572 153 4XX 0.00800 -0.00592 -0.00346 -0.00561 0.00526 154 4YY -0.00425 0.01307 -0.00037 -0.00313 -0.00157 155 4ZZ -0.00691 -0.01026 -0.00258 -0.00245 -0.00264 156 4XY -0.00498 0.00027 -0.01074 0.00261 0.00016 157 4XZ -0.00069 -0.00920 -0.00221 0.00814 -0.00040 158 4YZ -0.00948 -0.00192 -0.01031 0.00706 -0.00159 159 15 C 1S -0.05987 0.03628 -0.04302 0.01165 -0.00738 160 2S 0.12158 -0.07548 0.08350 0.01684 0.03360 161 2PX 0.00736 0.13537 -0.24247 -0.04568 0.07542 162 2PY 0.13799 -0.05098 0.06416 0.10489 0.06149 163 2PZ -0.21163 0.08022 -0.01509 -0.05011 -0.08995 164 3S 0.13100 -0.05014 0.09085 -0.02623 0.02877 165 3PX 0.04985 0.06236 -0.12898 0.00789 0.06577 166 3PY 0.05364 -0.00547 0.02379 0.01885 0.01765 167 3PZ -0.09570 0.03271 0.02881 -0.00663 -0.05090 168 4XX -0.01090 -0.00515 0.00698 0.00430 -0.00751 169 4YY -0.00152 0.01234 -0.00142 -0.00596 -0.00072 170 4ZZ 0.00180 -0.00099 -0.01328 0.00226 0.00471 171 4XY -0.00345 -0.00257 -0.00807 -0.00402 0.00043 172 4XZ 0.00319 -0.00662 0.00046 0.00597 0.00114 173 4YZ -0.00807 -0.00164 -0.00179 -0.00438 -0.00323 174 16 H 1S 0.00229 -0.01534 0.03244 0.01768 -0.00672 175 2S -0.00210 -0.02108 0.07094 0.02298 -0.01673 176 17 H 1S -0.00284 -0.00018 0.00656 0.02057 0.00051 177 2S -0.01501 -0.00380 0.01955 0.01850 -0.01191 178 18 H 1S 0.00149 0.03520 0.00132 0.05610 0.00091 179 2S 0.01062 0.06877 0.00308 0.06423 0.00670 180 19 H 1S 0.01874 -0.04296 0.01315 -0.06040 -0.00249 181 2S 0.03386 -0.08636 0.03929 -0.06761 -0.00572 182 20 H 1S -0.13269 -0.13057 -0.18759 0.11508 -0.03244 183 2S -0.12156 -0.11768 -0.18095 0.05422 -0.01791 184 21 H 1S -0.02452 0.03578 -0.01200 -0.06199 -0.01711 185 2S -0.04775 0.07147 -0.01043 -0.05921 -0.02893 186 22 H 1S 0.00192 0.00229 -0.00059 0.01949 0.00704 187 2S 0.00529 0.00698 -0.00755 0.02801 0.01612 188 23 H 1S 0.02936 0.00309 -0.02864 -0.01227 0.01938 189 2S 0.02937 -0.00014 -0.02535 -0.01118 0.01795 151 152 153 154 155 151 3PY 0.06235 152 3PZ -0.01393 0.09324 153 4XX 0.00007 -0.00248 0.00092 154 4YY 0.00297 0.00080 -0.00023 0.00114 155 4ZZ -0.00301 0.00046 0.00022 -0.00020 0.00089 156 4XY -0.00037 -0.00330 -0.00019 0.00000 0.00032 157 4XZ -0.00260 -0.00112 -0.00007 -0.00048 0.00026 158 4YZ 0.00073 -0.00212 0.00003 -0.00015 0.00011 159 15 C 1S 0.00605 0.00474 -0.00160 0.00117 -0.00024 160 2S -0.00952 0.00617 0.00277 -0.00342 0.00007 161 2PX 0.09240 -0.09979 0.00837 0.00217 -0.00219 162 2PY 0.00959 0.00565 0.00424 -0.01332 0.00189 163 2PZ 0.03207 0.03879 -0.00520 0.00244 0.01018 164 3S -0.00110 0.00205 0.00394 -0.00285 -0.00162 165 3PX 0.05179 -0.06086 0.00569 -0.00026 -0.00269 166 3PY 0.00216 -0.00262 0.00159 -0.00408 -0.00056 167 3PZ -0.00023 0.03337 -0.00483 0.00198 0.00448 168 4XX -0.00330 0.00591 -0.00025 -0.00020 0.00012 169 4YY 0.00312 -0.00082 -0.00024 0.00096 -0.00047 170 4ZZ 0.00133 -0.00632 0.00025 -0.00038 0.00030 171 4XY 0.00007 -0.00233 0.00028 -0.00009 0.00028 172 4XZ -0.00283 -0.00064 -0.00009 -0.00031 0.00010 173 4YZ 0.00034 0.00096 0.00001 0.00002 0.00044 174 16 H 1S -0.02875 0.01865 -0.00090 0.00034 -0.00156 175 2S -0.03784 0.03875 -0.00253 0.00078 -0.00124 176 17 H 1S -0.00489 0.01532 -0.00054 -0.00031 0.00069 177 2S -0.00768 0.02316 -0.00055 -0.00064 0.00071 178 18 H 1S 0.03258 -0.00067 -0.00029 -0.00127 -0.00082 179 2S 0.04801 -0.00208 -0.00007 -0.00118 -0.00193 180 19 H 1S -0.01988 -0.00282 0.00081 0.00187 0.00079 181 2S -0.03822 0.00220 0.00160 -0.00149 0.00191 182 20 H 1S -0.03906 -0.05975 -0.00192 -0.00409 0.00552 183 2S -0.02554 -0.05145 0.00070 -0.00364 0.00648 184 21 H 1S 0.00231 -0.00667 -0.00145 0.00807 -0.00274 185 2S 0.00595 -0.00121 -0.00307 0.00889 -0.00330 186 22 H 1S 0.01406 0.00041 0.00055 0.00013 -0.00008 187 2S 0.02151 -0.00392 0.00080 0.00005 -0.00012 188 23 H 1S 0.00436 -0.03018 0.00081 -0.00014 -0.00072 189 2S 0.00457 -0.02565 0.00164 -0.00013 -0.00169 156 157 158 159 160 156 4XY 0.00095 157 4XZ 0.00017 0.00067 158 4YZ 0.00042 0.00028 0.00117 159 15 C 1S 0.00374 -0.00329 0.00332 2.05498 160 2S -0.00672 0.00636 -0.00627 -0.06133 0.32634 161 2PX 0.00235 -0.00295 0.00858 0.00315 -0.00482 162 2PY 0.00161 0.00725 0.00160 0.00191 0.00376 163 2PZ 0.00839 0.00074 0.00096 0.00214 0.00093 164 3S -0.00854 0.00401 -0.00762 -0.19776 0.29063 165 3PX -0.00001 -0.00054 0.00549 -0.00757 0.01602 166 3PY 0.00026 0.00162 0.00012 -0.00757 -0.00823 167 3PZ 0.00455 0.00042 -0.00162 0.00296 -0.00461 168 4XX 0.00005 0.00004 0.00034 -0.01132 -0.01297 169 4YY -0.00024 -0.00056 -0.00029 -0.01838 0.00158 170 4ZZ 0.00056 0.00018 0.00043 -0.01398 -0.00730 171 4XY 0.00027 -0.00003 0.00026 0.00161 -0.00345 172 4XZ 0.00010 0.00045 -0.00003 -0.00249 0.00560 173 4YZ 0.00010 0.00005 0.00013 -0.00081 0.00154 174 16 H 1S -0.00015 -0.00073 -0.00083 0.00809 -0.01963 175 2S -0.00045 -0.00081 -0.00266 0.01421 -0.02688 176 17 H 1S 0.00159 0.00023 -0.00150 -0.00193 0.00809 177 2S 0.00180 0.00036 -0.00143 -0.00257 0.00828 178 18 H 1S -0.00167 -0.00028 -0.00090 -0.00252 0.00795 179 2S -0.00249 -0.00048 -0.00055 -0.00361 0.01395 180 19 H 1S -0.00512 -0.00003 -0.00716 -0.00753 0.01708 181 2S -0.00529 0.00048 -0.00783 -0.01234 0.02411 182 20 H 1S 0.00785 0.00829 0.01086 0.01338 -0.02791 183 2S 0.00773 0.00609 0.01061 0.01888 -0.03229 184 21 H 1S -0.00410 -0.00313 -0.00348 -0.05969 0.11295 185 2S -0.00214 -0.00474 -0.00261 -0.01311 0.02597 186 22 H 1S 0.00000 0.00035 0.00131 -0.00422 0.01110 187 2S -0.00028 0.00060 0.00304 -0.00628 0.01442 188 23 H 1S -0.00062 -0.00133 0.00077 0.00809 -0.02346 189 2S -0.00142 -0.00150 0.00146 0.01254 -0.02987 161 162 163 164 165 161 2PX 0.35439 162 2PY -0.02302 0.41152 163 2PZ 0.03997 0.00391 0.38402 164 3S 0.01218 -0.00350 -0.02805 0.30043 165 3PX 0.19642 0.01983 -0.03220 0.02125 0.12492 166 3PY -0.00466 0.13003 -0.01761 0.00558 0.00627 167 3PZ -0.04859 -0.01432 0.17018 -0.02576 -0.05277 168 4XX -0.00888 0.00493 -0.00135 -0.01129 -0.00518 169 4YY 0.00427 -0.02195 -0.00256 0.00386 0.00113 170 4ZZ 0.00781 0.01078 0.00472 -0.00678 0.00449 171 4XY 0.00762 0.00003 0.00416 -0.00321 0.00320 172 4XZ -0.00452 0.00528 -0.00114 0.00351 -0.00169 173 4YZ 0.00335 -0.00234 0.01081 0.00061 0.00006 174 16 H 1S -0.02500 -0.00181 -0.02345 -0.03205 -0.01670 175 2S -0.08202 -0.01214 -0.02896 -0.04472 -0.04624 176 17 H 1S -0.00892 0.00397 0.02441 -0.00363 -0.00075 177 2S -0.01196 0.01242 0.03382 0.00095 -0.00616 178 18 H 1S 0.01090 0.00925 -0.00291 0.00541 0.01176 179 2S 0.03439 0.02542 -0.00581 0.01443 0.02820 180 19 H 1S -0.03029 0.01514 -0.01497 0.04154 -0.02561 181 2S -0.06560 0.03050 -0.02982 0.04889 -0.04370 182 20 H 1S 0.03269 -0.00425 0.03215 -0.05772 0.01768 183 2S 0.07740 0.00133 0.06795 -0.05899 0.03767 184 21 H 1S 0.02932 -0.26414 -0.02288 0.11234 0.00496 185 2S 0.00919 -0.24492 -0.02221 0.03321 -0.01111 186 22 H 1S 0.01223 0.01108 0.01097 0.01105 0.00908 187 2S 0.02775 0.02015 0.01342 0.01063 0.02203 188 23 H 1S -0.00303 -0.00512 -0.02614 -0.01620 0.00410 189 2S 0.00774 -0.01026 -0.05904 -0.01437 0.01449 166 167 168 169 170 166 3PY 0.05320 167 3PZ -0.01516 0.09658 168 4XX 0.00166 0.00076 0.00149 169 4YY -0.00652 -0.00039 -0.00052 0.00186 170 4ZZ 0.00329 -0.00006 0.00007 -0.00073 0.00145 171 4XY -0.00012 0.00028 0.00000 -0.00013 0.00035 172 4XZ 0.00145 0.00063 -0.00001 -0.00039 0.00006 173 4YZ -0.00164 0.00357 -0.00014 0.00011 0.00004 174 16 H 1S 0.00583 0.00224 0.00458 -0.00286 0.00115 175 2S -0.00375 0.01697 0.00610 -0.00199 -0.00221 176 17 H 1S -0.00948 0.02494 0.00137 -0.00100 -0.00013 177 2S -0.00183 0.02862 0.00250 -0.00203 -0.00038 178 18 H 1S -0.00990 -0.00328 -0.00021 0.00086 -0.00008 179 2S -0.00401 -0.00909 -0.00090 0.00150 -0.00030 180 19 H 1S 0.00662 -0.01359 0.00034 -0.00257 0.00002 181 2S 0.01576 -0.01523 0.00109 -0.00387 -0.00050 182 20 H 1S -0.01042 0.00729 0.00308 -0.00535 0.00632 183 2S -0.01148 0.01281 0.00158 -0.00516 0.00695 184 21 H 1S -0.08409 -0.00414 -0.00852 0.01671 -0.00993 185 2S -0.07232 0.00209 -0.00500 0.01588 -0.00874 186 22 H 1S -0.00455 0.00282 -0.00024 -0.00155 0.00123 187 2S -0.00340 -0.00194 -0.00114 -0.00211 0.00239 188 23 H 1S 0.00735 -0.02955 -0.00245 -0.00242 0.00811 189 2S 0.00681 -0.04307 -0.00104 -0.00165 0.00535 171 172 173 174 175 171 4XY 0.00042 172 4XZ -0.00009 0.00069 173 4YZ 0.00027 -0.00008 0.00065 174 16 H 1S -0.00002 0.00706 -0.00220 0.21593 175 2S -0.00147 0.00574 -0.00328 0.16994 0.16630 176 17 H 1S -0.00010 0.00069 -0.00105 0.01704 0.03249 177 2S 0.00006 0.00099 -0.00117 0.03051 0.04134 178 18 H 1S -0.00059 -0.00023 0.00041 -0.00723 -0.01152 179 2S -0.00078 -0.00062 0.00057 -0.01829 -0.02512 180 19 H 1S 0.00085 0.00030 0.00057 0.00341 0.00712 181 2S 0.00037 0.00117 0.00017 0.01032 0.01814 182 20 H 1S 0.00349 0.00387 0.00210 -0.00882 -0.02135 183 2S 0.00519 0.00177 0.00392 -0.02288 -0.03822 184 21 H 1S -0.00154 -0.00194 0.00173 -0.01340 -0.01058 185 2S -0.00134 -0.00309 0.00107 -0.00727 -0.00004 186 22 H 1S -0.00019 -0.00082 -0.00098 -0.02780 -0.03452 187 2S -0.00041 -0.00093 -0.00076 -0.03451 -0.04556 188 23 H 1S -0.00105 -0.00401 -0.00145 -0.02500 -0.05357 189 2S -0.00102 -0.00503 -0.00280 -0.05206 -0.06144 176 177 178 179 180 176 17 H 1S 0.21529 177 2S 0.17307 0.15892 178 18 H 1S -0.00897 -0.00567 0.21714 179 2S -0.00497 -0.00227 0.17586 0.16496 180 19 H 1S -0.00034 -0.00119 -0.02289 -0.02757 0.21693 181 2S -0.00359 -0.00327 -0.02724 -0.03410 0.17898 182 20 H 1S -0.00063 -0.00021 -0.00941 -0.02008 -0.02222 183 2S -0.00023 -0.00045 -0.01833 -0.02681 -0.02568 184 21 H 1S -0.00529 -0.01223 0.00159 -0.00152 -0.00941 185 2S -0.01307 -0.01808 -0.00152 -0.00431 -0.02008 186 22 H 1S -0.02500 -0.05204 -0.01340 -0.00728 -0.00882 187 2S -0.05356 -0.06139 -0.01059 -0.00005 -0.02136 188 23 H 1S -0.03157 -0.03521 -0.00529 -0.01305 -0.00062 189 2S -0.03522 -0.03752 -0.01225 -0.01807 -0.00020 181 182 183 184 185 181 2S 0.17163 182 20 H 1S -0.02568 0.21693 183 2S -0.03291 0.17899 0.17165 184 21 H 1S -0.01833 -0.02290 -0.02724 0.21713 185 2S -0.02683 -0.02758 -0.03410 0.17587 0.16496 186 22 H 1S -0.02287 0.00342 0.01033 -0.00724 -0.01830 187 2S -0.03821 0.00712 0.01815 -0.01155 -0.02513 188 23 H 1S -0.00021 -0.00035 -0.00361 -0.00897 -0.00496 189 2S -0.00043 -0.00122 -0.00329 -0.00566 -0.00227 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.16993 0.16626 188 23 H 1S 0.01698 0.03240 0.21529 189 2S 0.03044 0.04126 0.17308 0.15894 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04980 2 2S -0.01427 0.34291 3 2PX 0.00000 0.00000 0.42800 4 2PY 0.00000 0.00000 0.00000 0.29269 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42492 6 3S -0.02762 0.21128 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08853 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 10 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 12 4ZZ -0.00140 -0.00031 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00016 -0.00038 -0.00003 -0.00024 18 2PX 0.00000 -0.00030 -0.00036 -0.00032 -0.00061 19 2PY 0.00000 -0.00018 -0.00015 0.00000 -0.00016 20 2PZ 0.00000 -0.00012 -0.00041 -0.00029 -0.00003 21 3S 0.00006 -0.00089 -0.00264 0.00040 -0.00187 22 3PX 0.00014 -0.00168 -0.00116 -0.00158 -0.00287 23 3PY 0.00007 -0.00102 -0.00013 -0.00078 -0.00017 24 3PZ 0.00002 0.00026 -0.00122 -0.00112 0.00021 25 4XX 0.00000 0.00001 0.00005 0.00000 0.00004 26 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 27 4ZZ 0.00000 0.00002 0.00005 0.00003 0.00003 28 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 29 4XZ 0.00000 0.00001 0.00006 0.00000 0.00005 30 4YZ 0.00000 0.00002 0.00004 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00016 -0.00038 -0.00003 -0.00024 33 2PX 0.00000 -0.00030 -0.00036 -0.00032 -0.00062 34 2PY 0.00000 -0.00018 -0.00014 0.00000 -0.00016 35 2PZ 0.00000 -0.00012 -0.00041 -0.00029 -0.00003 36 3S 0.00006 -0.00090 -0.00264 0.00040 -0.00187 37 3PX 0.00014 -0.00168 -0.00116 -0.00157 -0.00288 38 3PY 0.00007 -0.00102 -0.00012 -0.00079 -0.00016 39 3PZ 0.00002 0.00026 -0.00122 -0.00112 0.00021 40 4XX 0.00000 0.00001 0.00005 0.00000 0.00004 41 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 42 4ZZ 0.00000 0.00002 0.00006 0.00003 0.00003 43 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 44 4XZ 0.00000 0.00001 0.00006 0.00000 0.00005 45 4YZ 0.00000 0.00002 0.00004 0.00000 0.00002 46 4 H 1S -0.00189 0.03334 0.09738 0.00000 0.00387 47 2S -0.00112 0.01681 0.05687 0.00000 0.00316 48 5 H 1S -0.00189 0.03298 0.00486 0.00000 0.09574 49 2S -0.00105 0.01599 0.00407 0.00000 0.05687 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00020 0.00020 0.00017 0.00029 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00020 0.00020 0.00017 0.00029 54 8 O 1S 0.00000 -0.00001 -0.00012 -0.00042 -0.00012 55 2S -0.00001 0.00022 0.00238 0.00831 0.00237 56 2PX -0.00005 0.00252 -0.00015 0.00934 0.00234 57 2PY -0.00022 0.01255 0.01062 0.02335 0.01135 58 2PZ -0.00005 0.00250 0.00214 0.01091 -0.00003 59 3S 0.00084 -0.01440 0.00278 0.00787 0.00308 60 3PX -0.00032 0.00325 -0.00392 0.00863 0.00160 61 3PY -0.00300 0.02929 0.01403 0.01963 0.01547 62 3PZ -0.00029 0.00289 0.00124 0.01199 -0.00396 63 4XX 0.00000 -0.00010 -0.00008 -0.00038 -0.00003 64 4YY -0.00016 0.00279 0.00180 0.00190 0.00188 65 4ZZ 0.00000 -0.00007 0.00002 -0.00017 -0.00009 66 4XY -0.00006 0.00071 0.00006 0.00036 0.00043 67 4XZ -0.00001 0.00011 0.00003 0.00010 0.00001 68 4YZ -0.00007 0.00088 0.00054 0.00075 0.00002 69 9 O 1S 0.00000 -0.00001 -0.00012 -0.00042 -0.00012 70 2S -0.00001 0.00022 0.00238 0.00833 0.00235 71 2PX -0.00005 0.00251 -0.00015 0.00935 0.00232 72 2PY -0.00022 0.01258 0.01064 0.02348 0.01131 73 2PZ -0.00005 0.00248 0.00212 0.01087 -0.00005 74 3S 0.00084 -0.01440 0.00278 0.00789 0.00306 75 3PX -0.00032 0.00325 -0.00392 0.00864 0.00159 76 3PY -0.00300 0.02935 0.01404 0.01977 0.01541 77 3PZ -0.00029 0.00285 0.00122 0.01194 -0.00395 78 4XX 0.00000 -0.00010 -0.00008 -0.00038 -0.00003 79 4YY -0.00016 0.00280 0.00181 0.00191 0.00188 80 4ZZ 0.00000 -0.00007 0.00001 -0.00017 -0.00009 81 4XY -0.00006 0.00072 0.00006 0.00037 0.00043 82 4XZ -0.00001 0.00011 0.00003 0.00010 0.00002 83 4YZ -0.00007 0.00087 0.00054 0.00074 0.00002 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00001 -0.00002 0.00001 -0.00003 90 3PX 0.00000 -0.00004 -0.00005 0.00000 -0.00006 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 92 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00001 -0.00002 0.00001 -0.00003 105 3PX 0.00000 -0.00004 -0.00005 0.00000 -0.00006 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 107 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00001 0.00002 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00001 -0.00001 0.00000 121 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 122 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00001 0.00002 0.00000 0.00000 165 3PX 0.00000 0.00000 0.00001 -0.00001 0.00000 166 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 167 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 -0.00016 -0.00018 -0.00006 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00016 -0.00018 -0.00006 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23348 7 3PX 0.00000 0.06206 8 3PY 0.00000 0.00000 0.02606 9 3PZ 0.00000 0.00000 0.00000 0.06494 10 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 11 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 12 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 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 0.00009 0.00018 0.00001 0.00012 0.00000 17 2S -0.00098 -0.00203 -0.00026 -0.00154 0.00004 18 2PX -0.00291 -0.00095 -0.00174 -0.00360 0.00011 19 2PY -0.00150 -0.00094 -0.00001 -0.00101 -0.00001 20 2PZ -0.00044 -0.00124 -0.00153 0.00036 0.00010 21 3S 0.00150 -0.00468 0.00071 -0.00045 0.00003 22 3PX -0.00489 -0.00074 -0.00142 -0.00619 0.00036 23 3PY -0.00287 -0.00046 -0.00035 -0.00134 0.00003 24 3PZ 0.00277 -0.00116 -0.00109 0.00047 0.00020 25 4XX -0.00004 -0.00001 -0.00017 0.00044 -0.00001 26 4YY -0.00010 -0.00015 0.00003 -0.00013 0.00000 27 4ZZ 0.00015 0.00042 0.00009 -0.00008 0.00001 28 4XY 0.00005 0.00005 -0.00007 0.00002 0.00000 29 4XZ -0.00005 0.00006 -0.00006 -0.00001 0.00001 30 4YZ 0.00008 0.00006 -0.00006 0.00004 0.00000 31 3 C 1S 0.00009 0.00018 0.00001 0.00012 0.00000 32 2S -0.00099 -0.00204 -0.00026 -0.00154 0.00004 33 2PX -0.00291 -0.00095 -0.00173 -0.00361 0.00011 34 2PY -0.00149 -0.00093 -0.00001 -0.00101 -0.00001 35 2PZ -0.00045 -0.00124 -0.00153 0.00036 0.00010 36 3S 0.00149 -0.00468 0.00071 -0.00045 0.00003 37 3PX -0.00488 -0.00073 -0.00140 -0.00620 0.00036 38 3PY -0.00286 -0.00046 -0.00036 -0.00134 0.00003 39 3PZ 0.00277 -0.00117 -0.00109 0.00048 0.00020 40 4XX -0.00004 -0.00001 -0.00017 0.00044 -0.00001 41 4YY -0.00010 -0.00015 0.00003 -0.00013 0.00000 42 4ZZ 0.00015 0.00042 0.00009 -0.00008 0.00001 43 4XY 0.00005 0.00005 -0.00007 0.00002 0.00000 44 4XZ -0.00005 0.00006 -0.00006 -0.00001 0.00001 45 4YZ 0.00008 0.00006 -0.00006 0.00004 0.00000 46 4 H 1S 0.03985 0.04871 0.00000 0.00027 0.00896 47 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 48 5 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 49 2S 0.03017 0.00183 0.00000 0.02578 -0.00569 50 6 H 1S 0.00014 0.00015 0.00019 0.00008 0.00000 51 2S 0.00131 0.00123 0.00115 0.00056 0.00001 52 7 H 1S 0.00014 0.00015 0.00018 0.00008 0.00000 53 2S 0.00131 0.00123 0.00115 0.00057 0.00001 54 8 O 1S 0.00106 0.00013 -0.00015 0.00011 0.00001 55 2S -0.01601 -0.00145 0.00067 -0.00118 -0.00028 56 2PX 0.00166 0.00017 0.00390 0.00263 0.00005 57 2PY 0.00999 0.00431 0.00084 0.00440 0.00007 58 2PZ 0.00124 0.00177 0.00528 0.00253 0.00032 59 3S -0.06226 -0.00434 -0.00311 -0.00504 -0.00146 60 3PX 0.00174 0.00061 0.00455 0.00431 -0.00114 61 3PY 0.02198 0.00668 -0.00009 0.00682 0.00041 62 3PZ -0.00041 0.00233 0.00761 0.00834 0.00138 63 4XX 0.00031 -0.00032 -0.00014 -0.00005 0.00003 64 4YY 0.00289 0.00087 0.00032 0.00093 -0.00001 65 4ZZ 0.00029 0.00001 0.00018 -0.00026 -0.00004 66 4XY 0.00025 0.00017 0.00004 0.00013 0.00000 67 4XZ 0.00002 0.00007 -0.00001 0.00005 0.00000 68 4YZ 0.00030 0.00012 0.00005 0.00021 0.00000 69 9 O 1S 0.00106 0.00013 -0.00015 0.00011 0.00001 70 2S -0.01601 -0.00145 0.00067 -0.00118 -0.00028 71 2PX 0.00166 0.00018 0.00391 0.00262 0.00005 72 2PY 0.01001 0.00431 0.00086 0.00438 0.00007 73 2PZ 0.00123 0.00176 0.00527 0.00256 0.00031 74 3S -0.06227 -0.00434 -0.00313 -0.00502 -0.00147 75 3PX 0.00174 0.00062 0.00457 0.00429 -0.00113 76 3PY 0.02201 0.00669 -0.00008 0.00680 0.00042 77 3PZ -0.00042 0.00232 0.00758 0.00841 0.00137 78 4XX 0.00031 -0.00032 -0.00014 -0.00005 0.00003 79 4YY 0.00289 0.00088 0.00032 0.00092 -0.00001 80 4ZZ 0.00029 0.00000 0.00018 -0.00026 -0.00004 81 4XY 0.00025 0.00017 0.00004 0.00013 0.00000 82 4XZ 0.00002 0.00007 -0.00001 0.00005 0.00000 83 4YZ 0.00030 0.00012 0.00005 0.00021 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00002 0.00000 -0.00001 0.00000 86 2PX -0.00006 0.00014 0.00003 -0.00013 0.00000 87 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 88 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 3S -0.00008 0.00016 0.00001 -0.00013 0.00001 90 3PX -0.00026 0.00044 -0.00001 -0.00058 0.00000 91 3PY 0.00001 0.00013 -0.00001 0.00006 0.00000 92 3PZ -0.00001 0.00005 0.00002 -0.00007 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00002 0.00000 -0.00001 0.00000 101 2PX -0.00006 0.00014 0.00003 -0.00013 0.00000 102 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 103 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 3S -0.00008 0.00016 0.00001 -0.00013 0.00001 105 3PX -0.00026 0.00044 -0.00001 -0.00058 0.00000 106 3PY 0.00001 0.00013 -0.00001 0.00006 0.00000 107 3PZ -0.00001 0.00005 0.00002 -0.00007 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00002 0.00000 0.00000 0.00001 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00009 0.00002 -0.00005 0.00002 -0.00001 120 3PX 0.00016 -0.00008 -0.00006 0.00004 -0.00001 121 3PY 0.00004 -0.00005 0.00000 0.00002 -0.00001 122 3PZ -0.00002 -0.00002 0.00000 0.00010 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00001 0.00000 0.00000 0.00000 0.00000 135 3PX -0.00004 -0.00003 0.00000 -0.00005 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00001 0.00000 0.00000 0.00000 0.00000 150 3PX -0.00004 -0.00003 0.00000 -0.00005 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00002 0.00000 0.00000 0.00001 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00009 0.00002 -0.00005 0.00002 -0.00001 165 3PX 0.00016 -0.00008 -0.00006 0.00004 -0.00001 166 3PY 0.00004 -0.00005 0.00000 0.00002 -0.00001 167 3PZ -0.00002 -0.00002 0.00000 0.00010 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00011 0.00017 0.00009 -0.00022 0.00000 175 2S -0.00101 0.00046 0.00062 0.00006 0.00004 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00002 -0.00002 -0.00001 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 186 22 H 1S -0.00011 0.00017 0.00009 -0.00022 0.00000 187 2S -0.00101 0.00046 0.00062 0.00007 0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00002 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00343 12 4ZZ -0.00046 0.00350 13 4XY 0.00000 0.00000 0.00248 14 4XZ 0.00000 0.00000 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00001 0.00002 0.00001 0.00000 18 2PX -0.00006 0.00007 0.00000 0.00009 0.00004 19 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 2PZ -0.00004 0.00003 0.00004 0.00004 -0.00001 21 3S -0.00023 0.00025 0.00002 -0.00010 0.00000 22 3PX -0.00041 0.00021 -0.00009 0.00005 0.00002 23 3PY 0.00006 -0.00012 -0.00004 0.00002 -0.00005 24 3PZ -0.00032 0.00017 -0.00003 0.00001 -0.00004 25 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 -0.00001 0.00001 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00001 0.00002 0.00001 0.00000 33 2PX -0.00006 0.00007 0.00000 0.00009 0.00004 34 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 2PZ -0.00004 0.00003 0.00004 0.00004 -0.00001 36 3S -0.00023 0.00025 0.00002 -0.00010 0.00000 37 3PX -0.00041 0.00021 -0.00009 0.00005 0.00002 38 3PY 0.00006 -0.00012 -0.00004 0.00002 -0.00005 39 3PZ -0.00032 0.00017 -0.00003 0.00001 -0.00004 40 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00001 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 47 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 48 5 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 49 2S -0.00314 0.01031 0.00000 0.00010 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 54 8 O 1S -0.00008 0.00001 -0.00004 -0.00001 -0.00005 55 2S 0.00198 -0.00022 0.00093 0.00019 0.00114 56 2PX 0.00137 0.00030 -0.00007 -0.00001 0.00132 57 2PY -0.00048 0.00008 0.00224 0.00100 0.00250 58 2PZ 0.00163 0.00002 0.00136 -0.00001 -0.00012 59 3S 0.00616 -0.00165 0.00069 0.00008 0.00088 60 3PX 0.00172 0.00132 0.00056 0.00004 0.00085 61 3PY -0.00080 0.00023 0.00092 0.00064 0.00103 62 3PZ 0.00233 -0.00139 0.00087 0.00003 0.00059 63 4XX -0.00010 -0.00003 0.00000 0.00000 -0.00006 64 4YY -0.00006 0.00002 0.00014 0.00015 0.00018 65 4ZZ -0.00008 0.00003 -0.00005 0.00000 0.00000 66 4XY 0.00009 0.00000 0.00000 0.00000 0.00007 67 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00010 0.00000 0.00010 0.00000 0.00000 69 9 O 1S -0.00008 0.00001 -0.00004 -0.00001 -0.00005 70 2S 0.00199 -0.00022 0.00093 0.00019 0.00113 71 2PX 0.00137 0.00029 -0.00007 -0.00001 0.00131 72 2PY -0.00047 0.00008 0.00225 0.00099 0.00250 73 2PZ 0.00163 0.00003 0.00135 -0.00001 -0.00012 74 3S 0.00618 -0.00165 0.00069 0.00007 0.00087 75 3PX 0.00172 0.00131 0.00056 0.00004 0.00085 76 3PY -0.00079 0.00021 0.00093 0.00063 0.00103 77 3PZ 0.00233 -0.00138 0.00087 0.00003 0.00060 78 4XX -0.00010 -0.00003 0.00000 0.00000 -0.00006 79 4YY -0.00005 0.00002 0.00014 0.00015 0.00018 80 4ZZ -0.00008 0.00003 -0.00005 0.00000 0.00000 81 4XY 0.00009 0.00000 0.00000 0.00000 0.00007 82 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00010 0.00000 0.00010 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00002 -0.00005 0.00002 0.00001 0.00002 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 -0.00004 0.00002 0.00001 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05255 17 2S -0.01388 0.33286 18 2PX 0.00000 0.00000 0.34619 19 2PY 0.00000 0.00000 0.00000 0.43072 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37877 21 3S -0.03171 0.22138 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09508 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07005 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09294 25 4XX -0.00093 -0.00929 0.00000 0.00000 0.00000 26 4YY -0.00136 -0.00071 0.00000 0.00000 0.00000 27 4ZZ -0.00124 -0.00292 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 -0.00065 0.00000 -0.00287 0.00000 32 2S -0.00065 0.01384 0.00000 0.04299 -0.00001 33 2PX 0.00000 0.00000 0.01640 0.00000 0.00000 34 2PY -0.00286 0.04296 0.00000 0.10300 0.00001 35 2PZ 0.00000 0.00001 0.00000 -0.00001 0.01211 36 3S 0.00011 0.00956 0.00000 0.03206 -0.00002 37 3PX 0.00000 0.00000 0.02166 0.00000 0.00000 38 3PY -0.00013 0.01034 0.00000 0.01885 0.00001 39 3PZ 0.00000 0.00001 0.00000 -0.00002 0.01874 40 4XX 0.00000 -0.00061 0.00000 -0.00167 0.00000 41 4YY -0.00027 0.00367 0.00000 0.00314 0.00000 42 4ZZ 0.00000 -0.00064 0.00000 -0.00128 0.00000 43 4XY 0.00000 0.00000 0.00205 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 0.00234 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00068 0.00002 0.00003 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00009 -0.00002 -0.00001 0.00051 50 6 H 1S -0.00236 0.03822 0.00578 0.03859 0.05485 51 2S -0.00192 0.02241 0.00245 0.02225 0.03131 52 7 H 1S 0.00000 -0.00020 -0.00001 -0.00045 0.00000 53 2S 0.00024 -0.00382 -0.00027 -0.00595 -0.00031 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 56 2PX 0.00000 -0.00005 0.00010 -0.00012 -0.00007 57 2PY 0.00000 -0.00016 -0.00010 -0.00034 -0.00004 58 2PZ 0.00000 0.00000 -0.00008 -0.00014 0.00002 59 3S -0.00001 -0.00015 -0.00043 0.00138 -0.00129 60 3PX 0.00004 -0.00104 0.00070 -0.00111 -0.00130 61 3PY 0.00011 -0.00329 -0.00123 -0.00347 -0.00068 62 3PZ -0.00001 0.00015 -0.00130 -0.00195 -0.00025 63 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 64 4YY 0.00000 -0.00003 -0.00001 -0.00005 0.00001 65 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 66 4XY 0.00000 0.00002 0.00002 0.00012 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 68 4YZ 0.00000 0.00002 0.00002 0.00007 0.00000 69 9 O 1S 0.00000 -0.00006 -0.00048 -0.00006 -0.00028 70 2S -0.00002 0.00104 0.00849 0.00170 0.00516 71 2PX -0.00024 0.01219 0.01591 0.00659 0.01964 72 2PY -0.00005 0.00218 0.00600 -0.00067 0.00300 73 2PZ -0.00011 0.00478 0.01887 0.00317 0.00254 74 3S 0.00061 -0.00735 0.01469 -0.00371 0.00746 75 3PX -0.00226 0.02341 0.01031 0.00753 0.02078 76 3PY -0.00071 0.00624 0.00939 -0.00375 0.00480 77 3PZ -0.00096 0.00743 0.01890 0.00398 -0.00207 78 4XX -0.00009 0.00127 -0.00098 0.00103 0.00161 79 4YY -0.00001 0.00012 0.00061 0.00000 0.00028 80 4ZZ -0.00001 0.00009 0.00030 0.00043 -0.00046 81 4XY -0.00008 0.00087 0.00084 0.00020 0.00115 82 4XZ -0.00015 0.00131 0.00071 0.00034 -0.00008 83 4YZ -0.00004 0.00036 0.00123 0.00018 0.00005 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00007 -0.00023 -0.00005 -0.00031 90 3PX 0.00000 0.00001 0.00009 -0.00002 0.00010 91 3PY 0.00000 0.00001 -0.00007 0.00001 -0.00016 92 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00029 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 101 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00002 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 104 3S 0.00000 -0.00015 -0.00017 0.00000 -0.00002 105 3PX 0.00002 -0.00016 -0.00018 -0.00001 0.00018 106 3PY 0.00000 0.00000 0.00001 0.00003 0.00002 107 3PZ 0.00002 -0.00035 -0.00008 0.00000 -0.00038 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00008 0.00003 -0.00002 0.00008 116 2PX 0.00000 0.00013 0.00205 0.00020 0.00112 117 2PY 0.00000 0.00001 0.00028 -0.00001 0.00010 118 2PZ 0.00000 0.00005 0.00072 0.00004 0.00022 119 3S 0.00004 0.00014 0.00062 0.00007 0.00129 120 3PX 0.00004 -0.00038 0.00777 0.00086 0.00549 121 3PY -0.00002 0.00039 0.00086 -0.00007 0.00059 122 3PZ -0.00005 0.00064 0.00476 0.00059 0.00007 123 4XX 0.00000 0.00003 0.00009 0.00003 0.00004 124 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00003 0.00000 0.00001 127 4XZ 0.00000 0.00002 0.00009 0.00002 0.00001 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 131 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 -0.00029 0.00029 0.00000 -0.00001 135 3PX 0.00006 -0.00144 -0.00170 -0.00001 -0.00008 136 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 137 3PZ 0.00000 -0.00004 -0.00016 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00003 -0.00037 0.00001 -0.00002 150 3PX 0.00002 -0.00038 -0.00238 0.00019 -0.00018 151 3PY 0.00000 -0.00004 -0.00037 -0.00001 -0.00002 152 3PZ 0.00000 -0.00003 -0.00012 0.00002 0.00015 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 162 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 -0.00008 0.00018 -0.00011 0.00003 165 3PX 0.00001 -0.00017 -0.00033 -0.00054 -0.00033 166 3PY 0.00000 -0.00005 0.00062 -0.00002 0.00023 167 3PZ 0.00000 -0.00007 0.00000 -0.00031 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00002 -0.00001 0.00004 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00005 0.00000 0.00007 178 18 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 179 2S 0.00001 -0.00009 -0.00062 -0.00045 -0.00017 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00009 0.00001 -0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00001 0.00001 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 187 2S 0.00001 -0.00017 -0.00012 -0.00003 -0.00126 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.30258 22 3PX 0.00000 0.10752 23 3PY 0.00000 0.00000 0.05312 24 3PZ 0.00000 0.00000 0.00000 0.09319 25 4XX -0.00700 0.00000 0.00000 0.00000 0.00284 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00027 27 4ZZ -0.00198 0.00000 0.00000 0.00000 -0.00019 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 0.00011 0.00000 -0.00013 0.00000 0.00000 32 2S 0.00956 0.00000 0.01041 -0.00001 -0.00062 33 2PX 0.00000 0.02166 0.00000 0.00000 0.00000 34 2PY 0.03200 0.00000 0.01886 0.00002 -0.00167 35 2PZ 0.00002 0.00000 -0.00001 0.01872 0.00000 36 3S -0.01174 0.00000 -0.00769 -0.00003 -0.00101 37 3PX 0.00000 0.02494 0.00000 0.00000 0.00000 38 3PY -0.00780 0.00000 0.00238 0.00001 -0.00166 39 3PZ 0.00003 0.00000 -0.00001 0.02710 0.00000 40 4XX -0.00101 0.00000 -0.00166 0.00000 0.00004 41 4YY 0.00361 0.00000 0.00143 0.00000 -0.00005 42 4ZZ -0.00207 0.00000 -0.00096 0.00000 0.00000 43 4XY 0.00000 0.00113 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 0.00113 0.00000 46 4 H 1S 0.00006 0.00030 0.00000 0.00004 0.00000 47 2S -0.00032 0.00313 0.00032 -0.00041 -0.00009 48 5 H 1S 0.00021 0.00010 -0.00008 0.00018 0.00000 49 2S 0.00239 -0.00042 -0.00054 0.00258 0.00009 50 6 H 1S 0.05282 0.00176 0.01255 0.02524 -0.00145 51 2S 0.03770 -0.00039 0.01033 0.02356 -0.00256 52 7 H 1S -0.00418 0.00003 -0.00396 -0.00012 0.00000 53 2S -0.01561 -0.00006 -0.00811 0.00007 0.00023 54 8 O 1S -0.00011 0.00000 -0.00014 0.00000 0.00000 55 2S 0.00175 -0.00001 0.00149 0.00019 0.00000 56 2PX -0.00098 0.00024 0.00014 -0.00032 0.00000 57 2PY -0.00391 0.00057 -0.00411 0.00089 0.00000 58 2PZ 0.00032 -0.00091 -0.00146 -0.00037 0.00000 59 3S 0.01002 0.00118 0.01201 -0.00278 -0.00009 60 3PX -0.00459 -0.00122 0.00131 -0.00172 -0.00002 61 3PY -0.01562 0.00189 -0.00974 0.00219 -0.00010 62 3PZ 0.00201 -0.00340 -0.00486 -0.00290 0.00004 63 4XX 0.00008 -0.00011 -0.00029 0.00020 0.00000 64 4YY -0.00056 -0.00001 -0.00055 0.00016 0.00000 65 4ZZ -0.00011 0.00004 -0.00014 -0.00003 0.00000 66 4XY -0.00004 0.00001 0.00009 -0.00001 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00002 0.00002 0.00002 0.00000 0.00000 69 9 O 1S 0.00128 0.00011 -0.00024 0.00040 -0.00006 70 2S -0.01941 -0.00292 0.00272 -0.00507 0.00138 71 2PX 0.00361 0.00059 0.00087 0.00354 -0.00096 72 2PY 0.00273 -0.00034 0.00416 0.00003 0.00096 73 2PZ 0.00548 0.00691 0.00110 -0.00136 0.00397 74 3S -0.06780 -0.00103 0.00116 -0.01269 0.00244 75 3PX 0.00144 -0.00163 0.00035 0.00189 -0.00195 76 3PY 0.00723 -0.00035 0.01064 0.00017 0.00146 77 3PZ 0.01221 0.00729 0.00218 -0.00723 0.00628 78 4XX 0.00210 -0.00128 0.00059 0.00141 -0.00007 79 4YY 0.00064 0.00000 -0.00021 0.00012 0.00010 80 4ZZ 0.00073 0.00114 0.00015 -0.00059 -0.00001 81 4XY 0.00019 0.00001 0.00021 0.00007 -0.00005 82 4XZ 0.00037 0.00001 0.00003 0.00008 0.00003 83 4YZ 0.00012 0.00021 0.00012 0.00001 0.00016 84 10 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 85 2S -0.00017 -0.00011 -0.00002 -0.00033 0.00000 86 2PX 0.00000 0.00007 -0.00009 0.00003 0.00000 87 2PY -0.00002 -0.00012 0.00002 -0.00001 0.00000 88 2PZ -0.00038 -0.00016 -0.00014 -0.00046 0.00000 89 3S -0.00190 -0.00154 -0.00028 -0.00262 -0.00001 90 3PX 0.00017 0.00026 -0.00044 0.00062 0.00000 91 3PY -0.00011 -0.00060 0.00001 -0.00038 0.00000 92 3PZ -0.00170 -0.00095 -0.00014 -0.00168 0.00000 93 4XX 0.00001 0.00001 0.00000 0.00002 0.00000 94 4YY 0.00000 -0.00001 0.00001 -0.00001 0.00000 95 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 98 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 99 11 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 100 2S -0.00003 -0.00065 -0.00002 -0.00040 0.00000 101 2PX -0.00003 -0.00038 -0.00001 -0.00034 0.00000 102 2PY -0.00001 0.00000 -0.00002 0.00000 0.00000 103 2PZ 0.00044 -0.00139 -0.00005 -0.00007 0.00000 104 3S 0.00071 -0.00065 -0.00007 0.00098 0.00004 105 3PX -0.00008 -0.00045 -0.00004 -0.00007 0.00004 106 3PY 0.00000 0.00004 -0.00002 0.00005 0.00000 107 3PZ 0.00096 -0.00202 -0.00009 0.00026 -0.00011 108 4XX 0.00000 -0.00002 0.00000 -0.00006 0.00000 109 4YY -0.00002 -0.00004 0.00000 -0.00006 0.00000 110 4ZZ 0.00004 0.00017 0.00000 0.00016 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00002 0.00009 0.00000 0.00014 0.00000 113 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 114 12 C 1S 0.00016 0.00003 0.00000 0.00004 0.00000 115 2S -0.00065 -0.00040 -0.00033 0.00025 0.00003 116 2PX 0.00235 0.00813 0.00105 0.00633 0.00012 117 2PY 0.00090 0.00149 0.00026 0.00056 0.00002 118 2PZ -0.00066 0.00514 0.00060 0.00003 0.00006 119 3S 0.00127 0.00342 0.00015 0.00207 0.00056 120 3PX 0.00243 0.01259 0.00213 0.01153 0.00070 121 3PY 0.00172 0.00220 -0.00001 0.00088 0.00021 122 3PZ 0.00107 0.01183 0.00151 -0.00216 0.00049 123 4XX 0.00037 0.00046 0.00013 0.00026 -0.00001 124 4YY -0.00017 -0.00022 0.00000 -0.00007 0.00000 125 4ZZ -0.00001 0.00002 -0.00004 -0.00001 0.00000 126 4XY 0.00003 0.00005 0.00000 0.00005 0.00000 127 4XZ 0.00009 0.00022 0.00006 0.00001 0.00000 128 4YZ 0.00000 0.00004 0.00000 0.00000 0.00000 129 13 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 130 2S -0.00022 -0.00065 0.00000 -0.00006 0.00000 131 2PX -0.00141 -0.00046 -0.00001 -0.00019 0.00001 132 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 2PZ -0.00006 0.00001 0.00000 -0.00011 0.00000 134 3S -0.00023 0.00033 0.00000 0.00006 -0.00004 135 3PX -0.00790 -0.00260 -0.00002 -0.00045 0.00027 136 3PY 0.00001 0.00001 -0.00005 0.00000 0.00000 137 3PZ -0.00039 -0.00020 0.00000 0.00051 0.00003 138 4XX 0.00005 0.00034 0.00000 0.00003 0.00000 139 4YY -0.00002 -0.00007 0.00000 0.00000 0.00000 140 4ZZ 0.00000 -0.00009 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00005 -0.00017 -0.00002 0.00000 0.00000 146 2PX -0.00055 -0.00188 0.00051 -0.00014 0.00000 147 2PY -0.00007 -0.00021 0.00001 -0.00002 0.00000 148 2PZ -0.00003 -0.00012 0.00004 0.00020 0.00000 149 3S -0.00076 -0.00190 -0.00002 -0.00020 -0.00001 150 3PX -0.00414 -0.00955 0.00281 -0.00096 -0.00001 151 3PY -0.00081 -0.00164 0.00000 -0.00013 -0.00001 152 3PZ -0.00022 -0.00060 0.00017 0.00122 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 160 2S -0.00020 -0.00046 0.00003 -0.00022 0.00000 161 2PX -0.00015 -0.00029 -0.00009 -0.00033 0.00000 162 2PY -0.00051 -0.00024 -0.00035 -0.00015 0.00000 163 2PZ 0.00013 -0.00025 0.00017 0.00000 0.00000 164 3S -0.00008 0.00010 -0.00080 0.00042 0.00001 165 3PX -0.00064 -0.00161 0.00021 -0.00176 -0.00002 166 3PY -0.00001 0.00159 -0.00060 0.00093 0.00002 167 3PZ 0.00038 -0.00078 -0.00008 -0.00006 -0.00001 168 4XX 0.00004 0.00010 -0.00008 0.00007 0.00000 169 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 170 4ZZ -0.00002 -0.00004 0.00001 -0.00002 0.00000 171 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 172 4XZ 0.00001 0.00001 -0.00001 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00002 -0.00004 0.00001 0.00000 175 2S 0.00028 0.00011 0.00013 0.00001 0.00000 176 17 H 1S 0.00000 0.00004 0.00000 0.00002 0.00000 177 2S 0.00004 0.00100 0.00008 0.00076 0.00000 178 18 H 1S -0.00055 -0.00060 0.00020 -0.00018 0.00000 179 2S -0.00323 -0.00284 0.00072 -0.00111 -0.00002 180 19 H 1S 0.00001 0.00001 0.00000 -0.00002 0.00000 181 2S 0.00027 0.00048 0.00001 -0.00021 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00007 -0.00003 -0.00001 0.00004 0.00000 184 21 H 1S 0.00001 -0.00001 0.00003 0.00000 0.00000 185 2S 0.00040 0.00008 0.00045 0.00007 0.00000 186 22 H 1S -0.00007 -0.00022 -0.00006 -0.00067 0.00000 187 2S -0.00144 -0.00105 -0.00020 -0.00525 -0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00012 0.00003 0.00003 0.00015 0.00000 26 27 28 29 30 26 4YY 0.00124 27 4ZZ -0.00008 0.00166 28 4XY 0.00000 0.00000 0.00146 29 4XZ 0.00000 0.00000 0.00000 0.00147 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 31 3 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 32 2S 0.00367 -0.00064 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00205 0.00000 0.00000 34 2PY 0.00315 -0.00128 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00234 36 3S 0.00360 -0.00207 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00113 0.00000 0.00000 38 3PY 0.00143 -0.00096 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 40 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00005 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00005 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 -0.00018 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00016 -0.00001 -0.00003 0.00001 50 6 H 1S -0.00033 0.00234 0.00041 0.00023 0.00377 51 2S -0.00043 0.00314 0.00010 0.00003 0.00064 52 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 53 2S -0.00027 0.00027 0.00001 0.00001 0.00022 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 57 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 58 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 59 3S 0.00013 0.00004 0.00003 -0.00003 0.00000 60 3PX 0.00012 0.00008 0.00007 0.00000 0.00007 61 3PY 0.00036 0.00002 0.00013 -0.00004 0.00009 62 3PZ 0.00004 -0.00004 0.00004 0.00000 -0.00001 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00005 -0.00008 -0.00003 70 2S -0.00019 0.00007 0.00089 0.00157 0.00055 71 2PX -0.00048 0.00158 0.00038 0.00289 0.00116 72 2PY 0.00017 0.00023 0.00025 0.00115 0.00017 73 2PZ -0.00031 -0.00055 0.00124 0.00027 -0.00003 74 3S -0.00008 -0.00012 0.00095 0.00101 0.00085 75 3PX -0.00143 0.00391 0.00001 0.00088 0.00070 76 3PY -0.00054 0.00045 0.00071 0.00076 0.00045 77 3PZ -0.00099 -0.00197 0.00073 -0.00001 0.00002 78 4XX -0.00001 0.00008 0.00004 0.00005 -0.00001 79 4YY -0.00004 0.00002 0.00002 0.00009 0.00001 80 4ZZ 0.00001 -0.00001 0.00000 -0.00002 -0.00001 81 4XY 0.00001 0.00004 0.00000 0.00013 -0.00003 82 4XZ -0.00003 -0.00001 0.00003 0.00005 0.00000 83 4YZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00002 0.00000 -0.00001 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ -0.00001 0.00002 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00002 0.00001 0.00000 0.00002 0.00000 105 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 107 3PZ 0.00000 0.00015 0.00000 0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00001 0.00002 0.00001 116 2PX -0.00001 -0.00003 0.00002 0.00007 0.00001 117 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 118 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 119 3S -0.00011 -0.00023 -0.00001 0.00006 0.00000 120 3PX -0.00015 -0.00026 0.00006 0.00018 0.00007 121 3PY -0.00003 -0.00012 0.00004 0.00002 0.00001 122 3PZ -0.00009 -0.00012 0.00003 0.00001 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 0.00001 0.00000 0.00000 0.00000 135 3PX -0.00003 -0.00001 0.00000 0.00002 0.00000 136 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00001 0.00000 0.00000 0.00000 150 3PX -0.00001 0.00003 -0.00001 -0.00001 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00001 -0.00001 0.00001 0.00000 0.00001 165 3PX 0.00000 0.00001 0.00007 -0.00002 0.00005 166 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 167 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00011 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05255 32 2S -0.01389 0.33290 33 2PX 0.00000 0.00000 0.34623 34 2PY 0.00000 0.00000 0.00000 0.43068 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37885 36 3S -0.03169 0.22127 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09508 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07003 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09299 40 4XX -0.00093 -0.00929 0.00000 0.00000 0.00000 41 4YY -0.00136 -0.00073 0.00000 0.00000 0.00000 42 4ZZ -0.00124 -0.00291 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00068 0.00002 0.00003 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00009 -0.00002 -0.00002 0.00051 50 6 H 1S 0.00000 -0.00020 -0.00001 -0.00045 0.00000 51 2S 0.00024 -0.00382 -0.00027 -0.00595 -0.00030 52 7 H 1S -0.00236 0.03823 0.00584 0.03848 0.05492 53 2S -0.00192 0.02241 0.00248 0.02219 0.03134 54 8 O 1S 0.00000 -0.00006 -0.00048 -0.00006 -0.00028 55 2S -0.00002 0.00105 0.00849 0.00172 0.00516 56 2PX -0.00025 0.01219 0.01588 0.00663 0.01963 57 2PY -0.00005 0.00219 0.00604 -0.00067 0.00302 58 2PZ -0.00011 0.00478 0.01887 0.00319 0.00253 59 3S 0.00061 -0.00733 0.01468 -0.00372 0.00746 60 3PX -0.00226 0.02342 0.01026 0.00758 0.02074 61 3PY -0.00071 0.00628 0.00945 -0.00376 0.00483 62 3PZ -0.00096 0.00741 0.01888 0.00400 -0.00208 63 4XX -0.00009 0.00127 -0.00098 0.00104 0.00161 64 4YY -0.00001 0.00013 0.00062 0.00000 0.00029 65 4ZZ -0.00001 0.00009 0.00030 0.00043 -0.00046 66 4XY -0.00008 0.00088 0.00084 0.00020 0.00115 67 4XZ -0.00015 0.00130 0.00070 0.00034 -0.00009 68 4YZ -0.00004 0.00036 0.00123 0.00018 0.00005 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 71 2PX 0.00000 -0.00005 0.00010 -0.00012 -0.00008 72 2PY 0.00000 -0.00016 -0.00010 -0.00033 -0.00004 73 2PZ 0.00000 0.00000 -0.00008 -0.00014 0.00003 74 3S -0.00001 -0.00015 -0.00043 0.00138 -0.00129 75 3PX 0.00004 -0.00104 0.00070 -0.00110 -0.00130 76 3PY 0.00011 -0.00329 -0.00122 -0.00345 -0.00069 77 3PZ -0.00001 0.00014 -0.00131 -0.00196 -0.00024 78 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 79 4YY 0.00000 -0.00003 -0.00001 -0.00005 0.00001 80 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 81 4XY 0.00000 0.00002 0.00002 0.00012 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 0.00002 0.00002 0.00007 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 86 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00002 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 89 3S 0.00000 -0.00015 -0.00017 0.00000 -0.00002 90 3PX 0.00002 -0.00016 -0.00018 -0.00001 0.00018 91 3PY 0.00000 0.00000 0.00001 0.00003 0.00002 92 3PZ 0.00002 -0.00034 -0.00008 0.00000 -0.00037 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00007 -0.00023 -0.00005 -0.00031 105 3PX 0.00000 0.00001 0.00009 -0.00002 0.00010 106 3PY 0.00000 0.00001 -0.00007 0.00001 -0.00016 107 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00030 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 -0.00008 0.00018 -0.00011 0.00003 120 3PX 0.00001 -0.00017 -0.00033 -0.00054 -0.00034 121 3PY 0.00000 -0.00005 0.00062 -0.00002 0.00023 122 3PZ 0.00000 -0.00007 0.00000 -0.00031 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00003 -0.00037 0.00000 -0.00002 135 3PX 0.00002 -0.00038 -0.00239 0.00020 -0.00018 136 3PY 0.00000 -0.00004 -0.00037 -0.00001 -0.00002 137 3PZ 0.00000 -0.00003 -0.00012 0.00002 0.00015 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 146 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 -0.00029 0.00030 0.00000 -0.00001 150 3PX 0.00006 -0.00143 -0.00168 -0.00001 -0.00008 151 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 152 3PZ 0.00000 -0.00004 -0.00016 0.00000 0.00001 153 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00008 0.00003 -0.00002 0.00007 161 2PX 0.00000 0.00013 0.00203 0.00020 0.00111 162 2PY 0.00000 0.00001 0.00028 -0.00001 0.00010 163 2PZ 0.00000 0.00005 0.00071 0.00004 0.00022 164 3S 0.00004 0.00013 0.00060 0.00007 0.00128 165 3PX 0.00004 -0.00038 0.00776 0.00087 0.00548 166 3PY -0.00002 0.00038 0.00085 -0.00007 0.00059 167 3PZ -0.00005 0.00063 0.00474 0.00059 0.00007 168 4XX 0.00000 0.00003 0.00009 0.00003 0.00004 169 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00003 0.00000 0.00001 172 4XZ 0.00000 0.00002 0.00009 0.00002 0.00001 173 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00001 -0.00017 -0.00012 -0.00003 -0.00126 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00001 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00001 0.00001 0.00004 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00009 0.00001 -0.00001 184 21 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 185 2S 0.00001 -0.00009 -0.00061 -0.00044 -0.00017 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 -0.00001 0.00004 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00005 0.00000 0.00007 36 37 38 39 40 36 3S 0.30220 37 3PX 0.00000 0.10753 38 3PY 0.00000 0.00000 0.05314 39 3PZ 0.00000 0.00000 0.00000 0.09331 40 4XX -0.00699 0.00000 0.00000 0.00000 0.00284 41 4YY -0.00002 0.00000 0.00000 0.00000 -0.00027 42 4ZZ -0.00197 0.00000 0.00000 0.00000 -0.00019 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 H 1S 0.00006 0.00029 0.00000 0.00004 0.00000 47 2S -0.00031 0.00313 0.00032 -0.00042 -0.00009 48 5 H 1S 0.00021 0.00010 -0.00008 0.00018 0.00000 49 2S 0.00239 -0.00041 -0.00054 0.00259 0.00009 50 6 H 1S -0.00418 0.00003 -0.00397 -0.00012 0.00000 51 2S -0.01562 -0.00006 -0.00811 0.00008 0.00023 52 7 H 1S 0.05283 0.00178 0.01250 0.02525 -0.00145 53 2S 0.03772 -0.00038 0.01029 0.02356 -0.00255 54 8 O 1S 0.00128 0.00012 -0.00024 0.00040 -0.00006 55 2S -0.01942 -0.00293 0.00273 -0.00508 0.00138 56 2PX 0.00360 0.00058 0.00088 0.00353 -0.00096 57 2PY 0.00275 -0.00034 0.00415 0.00004 0.00097 58 2PZ 0.00548 0.00691 0.00111 -0.00137 0.00397 59 3S -0.06777 -0.00106 0.00117 -0.01271 0.00243 60 3PX 0.00144 -0.00163 0.00035 0.00187 -0.00195 61 3PY 0.00728 -0.00034 0.01063 0.00018 0.00147 62 3PZ 0.01220 0.00728 0.00219 -0.00726 0.00627 63 4XX 0.00209 -0.00128 0.00059 0.00141 -0.00007 64 4YY 0.00064 0.00000 -0.00021 0.00012 0.00010 65 4ZZ 0.00072 0.00113 0.00015 -0.00059 -0.00001 66 4XY 0.00019 0.00001 0.00021 0.00007 -0.00005 67 4XZ 0.00037 0.00001 0.00003 0.00008 0.00003 68 4YZ 0.00012 0.00021 0.00012 0.00001 0.00016 69 9 O 1S -0.00011 0.00000 -0.00014 0.00000 0.00000 70 2S 0.00175 -0.00001 0.00148 0.00019 0.00000 71 2PX -0.00098 0.00024 0.00014 -0.00032 0.00000 72 2PY -0.00391 0.00058 -0.00410 0.00089 0.00000 73 2PZ 0.00032 -0.00092 -0.00147 -0.00037 0.00000 74 3S 0.01002 0.00118 0.01200 -0.00279 -0.00009 75 3PX -0.00459 -0.00122 0.00131 -0.00173 -0.00002 76 3PY -0.01561 0.00191 -0.00969 0.00219 -0.00010 77 3PZ 0.00200 -0.00341 -0.00489 -0.00288 0.00004 78 4XX 0.00008 -0.00011 -0.00029 0.00020 0.00000 79 4YY -0.00056 -0.00001 -0.00055 0.00016 0.00000 80 4ZZ -0.00010 0.00004 -0.00014 -0.00003 0.00000 81 4XY -0.00004 0.00001 0.00009 -0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00002 0.00002 0.00002 0.00000 0.00000 84 10 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 85 2S -0.00002 -0.00065 -0.00002 -0.00040 0.00000 86 2PX -0.00003 -0.00038 -0.00001 -0.00034 0.00000 87 2PY -0.00001 0.00000 -0.00002 0.00000 0.00000 88 2PZ 0.00044 -0.00139 -0.00005 -0.00006 0.00000 89 3S 0.00072 -0.00063 -0.00008 0.00101 0.00004 90 3PX -0.00008 -0.00045 -0.00004 -0.00008 0.00004 91 3PY 0.00000 0.00004 -0.00002 0.00005 0.00000 92 3PZ 0.00097 -0.00200 -0.00009 0.00026 -0.00011 93 4XX 0.00000 -0.00002 0.00000 -0.00006 0.00000 94 4YY -0.00002 -0.00004 0.00000 -0.00006 0.00000 95 4ZZ 0.00004 0.00017 0.00000 0.00016 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00009 0.00000 0.00014 0.00000 98 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 100 2S -0.00017 -0.00011 -0.00002 -0.00033 0.00000 101 2PX 0.00000 0.00007 -0.00009 0.00003 0.00000 102 2PY -0.00002 -0.00012 0.00002 -0.00001 0.00000 103 2PZ -0.00038 -0.00016 -0.00014 -0.00046 0.00000 104 3S -0.00190 -0.00155 -0.00027 -0.00264 -0.00001 105 3PX 0.00017 0.00026 -0.00044 0.00062 0.00000 106 3PY -0.00011 -0.00060 0.00001 -0.00038 0.00000 107 3PZ -0.00171 -0.00095 -0.00014 -0.00169 0.00000 108 4XX 0.00001 0.00001 0.00000 0.00002 0.00000 109 4YY 0.00000 -0.00001 0.00001 -0.00001 0.00000 110 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 114 12 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 115 2S -0.00020 -0.00047 0.00003 -0.00022 0.00000 116 2PX -0.00015 -0.00029 -0.00009 -0.00033 0.00000 117 2PY -0.00051 -0.00024 -0.00035 -0.00015 0.00000 118 2PZ 0.00013 -0.00026 0.00017 0.00000 0.00000 119 3S -0.00008 0.00010 -0.00080 0.00043 0.00001 120 3PX -0.00065 -0.00162 0.00023 -0.00178 -0.00002 121 3PY -0.00001 0.00160 -0.00060 0.00094 0.00002 122 3PZ 0.00038 -0.00078 -0.00008 -0.00006 -0.00001 123 4XX 0.00004 0.00010 -0.00008 0.00007 0.00000 124 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 125 4ZZ -0.00003 -0.00004 0.00001 -0.00002 0.00000 126 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 127 4XZ 0.00001 0.00001 -0.00001 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00005 -0.00017 -0.00002 0.00000 0.00000 131 2PX -0.00055 -0.00188 0.00051 -0.00014 0.00000 132 2PY -0.00007 -0.00021 0.00001 -0.00002 0.00000 133 2PZ -0.00003 -0.00012 0.00004 0.00020 0.00000 134 3S -0.00077 -0.00191 -0.00001 -0.00021 -0.00001 135 3PX -0.00413 -0.00958 0.00283 -0.00097 -0.00001 136 3PY -0.00081 -0.00165 0.00000 -0.00014 -0.00001 137 3PZ -0.00023 -0.00061 0.00017 0.00122 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 145 2S -0.00021 -0.00065 0.00000 -0.00006 0.00000 146 2PX -0.00140 -0.00045 -0.00001 -0.00019 0.00001 147 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 2PZ -0.00006 0.00001 0.00000 -0.00011 0.00000 149 3S -0.00021 0.00036 0.00000 0.00007 -0.00004 150 3PX -0.00783 -0.00255 -0.00002 -0.00044 0.00027 151 3PY 0.00001 0.00001 -0.00005 0.00000 0.00000 152 3PZ -0.00039 -0.00020 0.00000 0.00051 0.00003 153 4XX 0.00005 0.00034 0.00000 0.00003 0.00000 154 4YY -0.00002 -0.00007 0.00000 0.00000 0.00000 155 4ZZ 0.00000 -0.00008 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00016 0.00003 0.00000 0.00004 0.00000 160 2S -0.00064 -0.00040 -0.00033 0.00025 0.00003 161 2PX 0.00234 0.00812 0.00105 0.00632 0.00012 162 2PY 0.00089 0.00149 0.00026 0.00056 0.00002 163 2PZ -0.00066 0.00511 0.00060 0.00003 0.00006 164 3S 0.00125 0.00340 0.00015 0.00206 0.00056 165 3PX 0.00245 0.01264 0.00214 0.01155 0.00070 166 3PY 0.00171 0.00220 -0.00001 0.00087 0.00021 167 3PZ 0.00106 0.01181 0.00151 -0.00216 0.00048 168 4XX 0.00037 0.00046 0.00013 0.00026 -0.00001 169 4YY -0.00017 -0.00022 0.00000 -0.00007 0.00000 170 4ZZ -0.00001 0.00002 -0.00004 -0.00001 0.00000 171 4XY 0.00003 0.00005 0.00000 0.00005 0.00000 172 4XZ 0.00009 0.00022 0.00006 0.00001 0.00000 173 4YZ 0.00000 0.00004 0.00000 0.00000 0.00000 174 16 H 1S -0.00007 -0.00022 -0.00006 -0.00067 0.00000 175 2S -0.00144 -0.00106 -0.00020 -0.00527 -0.00007 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00012 0.00003 0.00003 0.00015 0.00000 178 18 H 1S 0.00001 -0.00001 0.00003 0.00000 0.00000 179 2S 0.00040 0.00008 0.00046 0.00008 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00007 -0.00003 -0.00001 0.00004 0.00000 182 20 H 1S 0.00001 0.00001 0.00000 -0.00002 0.00000 183 2S 0.00027 0.00048 0.00001 -0.00021 0.00000 184 21 H 1S -0.00055 -0.00060 0.00020 -0.00018 0.00000 185 2S -0.00322 -0.00284 0.00071 -0.00110 -0.00002 186 22 H 1S 0.00000 0.00002 -0.00004 0.00001 0.00000 187 2S 0.00028 0.00011 0.00013 0.00001 0.00000 188 23 H 1S 0.00000 0.00004 0.00000 0.00002 0.00000 189 2S 0.00004 0.00100 0.00008 0.00075 0.00000 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00008 0.00166 43 4XY 0.00000 0.00000 0.00146 44 4XZ 0.00000 0.00000 0.00000 0.00147 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00016 -0.00001 -0.00003 0.00001 50 6 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 51 2S -0.00026 0.00027 0.00001 0.00001 0.00022 52 7 H 1S -0.00033 0.00234 0.00042 0.00024 0.00376 53 2S -0.00044 0.00314 0.00010 0.00003 0.00063 54 8 O 1S 0.00001 0.00000 -0.00005 -0.00008 -0.00003 55 2S -0.00019 0.00007 0.00090 0.00157 0.00056 56 2PX -0.00048 0.00157 0.00038 0.00288 0.00117 57 2PY 0.00017 0.00023 0.00025 0.00116 0.00016 58 2PZ -0.00031 -0.00055 0.00125 0.00026 -0.00003 59 3S -0.00007 -0.00013 0.00096 0.00100 0.00085 60 3PX -0.00142 0.00390 0.00001 0.00088 0.00071 61 3PY -0.00054 0.00045 0.00071 0.00077 0.00045 62 3PZ -0.00099 -0.00197 0.00073 -0.00001 0.00002 63 4XX -0.00001 0.00008 0.00004 0.00005 -0.00001 64 4YY -0.00004 0.00002 0.00002 0.00009 0.00001 65 4ZZ 0.00001 -0.00001 0.00000 -0.00002 -0.00001 66 4XY 0.00001 0.00004 0.00000 0.00013 -0.00003 67 4XZ -0.00003 -0.00001 0.00003 0.00005 0.00000 68 4YZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 69 9 O 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 0.00001 0.00000 0.00001 0.00000 0.00001 72 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 73 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 3S 0.00013 0.00004 0.00003 -0.00003 0.00000 75 3PX 0.00012 0.00008 0.00007 0.00000 0.00007 76 3PY 0.00036 0.00002 0.00013 -0.00004 0.00009 77 3PZ 0.00004 -0.00004 0.00004 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00002 0.00001 0.00000 0.00002 0.00000 90 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 3PZ 0.00000 0.00015 0.00000 0.00002 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00002 0.00000 -0.00001 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ -0.00001 0.00002 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00001 -0.00001 0.00001 0.00000 0.00001 120 3PX 0.00000 0.00001 0.00007 -0.00002 0.00005 121 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 122 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00001 0.00000 0.00000 0.00000 135 3PX -0.00001 0.00003 -0.00001 -0.00001 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 0.00001 0.00000 0.00000 0.00000 150 3PX -0.00003 -0.00001 0.00000 0.00002 0.00000 151 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00001 0.00002 0.00001 161 2PX -0.00001 -0.00003 0.00002 0.00007 0.00001 162 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 164 3S -0.00011 -0.00023 -0.00001 0.00006 0.00000 165 3PX -0.00015 -0.00026 0.00006 0.00018 0.00007 166 3PY -0.00003 -0.00012 0.00004 0.00002 0.00001 167 3PZ -0.00009 -0.00012 0.00003 0.00001 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00002 0.00011 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22350 47 2S 0.11455 0.16576 48 5 H 1S -0.00073 -0.01186 0.22401 49 2S -0.01284 -0.04733 0.12137 0.19873 50 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.21550 51 2S 0.00000 0.00008 -0.00001 -0.00038 0.10064 52 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 53 2S 0.00000 0.00008 -0.00001 -0.00038 -0.00015 54 8 O 1S 0.00000 0.00006 0.00000 0.00005 0.00000 55 2S -0.00005 -0.00107 -0.00004 -0.00073 0.00000 56 2PX -0.00023 -0.00553 0.00002 0.00089 0.00000 57 2PY -0.00003 -0.00102 -0.00003 -0.00090 0.00000 58 2PZ 0.00003 0.00091 -0.00026 -0.00756 0.00000 59 3S -0.00164 -0.00219 -0.00186 -0.00585 0.00001 60 3PX -0.00522 -0.02178 0.00063 0.00420 0.00002 61 3PY -0.00040 -0.00267 -0.00064 -0.00310 0.00003 62 3PZ 0.00076 0.00434 -0.00614 -0.03003 0.00000 63 4XX 0.00010 0.00072 -0.00001 -0.00022 0.00000 64 4YY 0.00000 -0.00028 0.00000 -0.00014 0.00000 65 4ZZ -0.00001 -0.00024 0.00009 0.00078 0.00000 66 4XY 0.00003 -0.00009 0.00000 0.00002 0.00000 67 4XZ 0.00001 0.00002 0.00001 0.00003 0.00000 68 4YZ 0.00000 0.00001 0.00003 -0.00016 0.00000 69 9 O 1S 0.00000 0.00006 0.00000 0.00005 0.00000 70 2S -0.00005 -0.00107 -0.00004 -0.00073 -0.00006 71 2PX -0.00023 -0.00553 0.00002 0.00089 -0.00004 72 2PY -0.00003 -0.00102 -0.00003 -0.00091 -0.00001 73 2PZ 0.00003 0.00091 -0.00026 -0.00755 -0.00014 74 3S -0.00165 -0.00219 -0.00186 -0.00584 -0.00308 75 3PX -0.00522 -0.02178 0.00063 0.00420 -0.00017 76 3PY -0.00040 -0.00266 -0.00065 -0.00314 -0.00010 77 3PZ 0.00076 0.00433 -0.00614 -0.03000 -0.00289 78 4XX 0.00010 0.00072 -0.00001 -0.00022 0.00003 79 4YY 0.00000 -0.00028 0.00000 -0.00014 0.00000 80 4ZZ -0.00001 -0.00023 0.00009 0.00078 0.00008 81 4XY 0.00003 -0.00009 0.00000 0.00002 0.00001 82 4XZ 0.00001 0.00002 0.00001 0.00003 0.00006 83 4YZ 0.00000 0.00001 0.00003 -0.00016 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00018 0.00000 87 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00002 -0.00008 -0.00056 0.00000 90 3PX 0.00000 0.00001 -0.00006 0.00109 0.00000 91 3PY 0.00000 0.00001 0.00000 -0.00010 0.00000 92 3PZ 0.00000 0.00002 0.00000 0.00006 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00018 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00002 -0.00008 -0.00057 -0.00001 105 3PX 0.00000 0.00001 -0.00006 0.00109 -0.00002 106 3PY 0.00000 0.00001 0.00000 -0.00010 0.00000 107 3PZ 0.00000 0.00002 0.00000 0.00006 0.00002 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 116 2PX 0.00000 0.00000 0.00000 0.00003 -0.00005 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 119 3S 0.00000 -0.00003 0.00001 0.00037 -0.00059 120 3PX 0.00000 -0.00003 0.00001 0.00025 -0.00157 121 3PY 0.00000 -0.00002 0.00001 0.00025 0.00000 122 3PZ 0.00000 0.00000 0.00000 -0.00019 -0.00084 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.00001 -0.00007 135 3PX 0.00000 0.00001 0.00000 -0.00005 -0.00081 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 137 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00026 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.00001 0.00002 150 3PX 0.00000 0.00001 0.00000 -0.00005 0.00006 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 152 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 3S 0.00000 -0.00003 0.00001 0.00037 0.00000 165 3PX 0.00000 -0.00003 0.00001 0.00025 0.00004 166 3PY 0.00000 -0.00002 0.00001 0.00025 -0.00001 167 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00002 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00001 0.00000 0.00030 0.00000 175 2S 0.00001 0.00025 -0.00038 -0.00172 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00008 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00001 -0.00011 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00001 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00030 0.00000 187 2S 0.00001 0.00025 -0.00038 -0.00171 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00008 0.00000 51 52 53 54 55 51 2S 0.12401 52 7 H 1S -0.00015 0.21548 53 2S 0.00011 0.10061 0.12393 54 8 O 1S 0.00000 0.00000 0.00016 2.07557 55 2S 0.00003 -0.00006 -0.00225 -0.04159 0.50359 56 2PX 0.00010 -0.00004 -0.00058 0.00000 0.00000 57 2PY 0.00014 -0.00001 -0.00012 0.00000 0.00000 58 2PZ -0.00001 -0.00014 -0.00325 0.00000 0.00000 59 3S 0.00029 -0.00308 -0.01370 -0.04102 0.45245 60 3PX 0.00085 -0.00017 0.00033 0.00000 0.00000 61 3PY 0.00122 -0.00010 -0.00030 0.00000 0.00000 62 3PZ -0.00019 -0.00288 -0.01156 0.00000 0.00000 63 4XX 0.00000 0.00003 0.00011 -0.00051 -0.00156 64 4YY 0.00002 0.00000 0.00014 -0.00042 -0.00456 65 4ZZ -0.00001 0.00008 0.00047 -0.00047 -0.00299 66 4XY 0.00000 0.00001 0.00002 0.00000 0.00000 67 4XZ 0.00000 0.00006 0.00007 0.00000 0.00000 68 4YZ -0.00001 0.00001 0.00003 0.00000 0.00000 69 9 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 70 2S -0.00225 0.00000 0.00003 0.00000 0.00000 71 2PX -0.00058 0.00000 0.00010 0.00000 0.00000 72 2PY -0.00012 0.00000 0.00014 0.00000 -0.00001 73 2PZ -0.00326 0.00000 -0.00001 0.00000 0.00000 74 3S -0.01369 0.00001 0.00029 -0.00002 0.00039 75 3PX 0.00035 0.00002 0.00085 0.00000 0.00000 76 3PY -0.00031 0.00003 0.00122 0.00002 -0.00063 77 3PZ -0.01159 0.00000 -0.00018 0.00000 0.00000 78 4XX 0.00011 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00015 0.00000 0.00002 0.00000 0.00000 80 4ZZ 0.00047 0.00000 -0.00001 0.00000 0.00000 81 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00007 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00004 0.00000 -0.00001 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00002 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 89 3S 0.00014 -0.00001 -0.00003 0.00000 -0.00009 90 3PX -0.00002 -0.00002 -0.00010 0.00000 -0.00007 91 3PY 0.00008 0.00000 0.00003 0.00000 -0.00001 92 3PZ 0.00006 0.00002 0.00049 0.00000 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00002 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 104 3S -0.00002 0.00000 0.00014 0.00000 0.00000 105 3PX -0.00010 0.00000 -0.00002 0.00000 0.00000 106 3PY 0.00003 0.00000 0.00008 0.00000 0.00000 107 3PZ 0.00049 0.00000 0.00006 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 115 2S -0.00065 0.00000 0.00002 0.00000 0.00000 116 2PX -0.00108 0.00000 0.00003 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 118 2PZ -0.00123 0.00000 0.00003 0.00000 0.00000 119 3S -0.00384 0.00000 0.00009 0.00000 0.00000 120 3PX -0.00491 0.00004 0.00051 0.00000 0.00000 121 3PY -0.00002 -0.00001 -0.00013 0.00000 -0.00001 122 3PZ -0.00396 0.00002 0.00041 0.00000 0.00000 123 4XX 0.00006 0.00000 0.00000 0.00000 0.00000 124 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00003 0.00000 0.00000 0.00000 0.00000 131 2PX -0.00049 0.00000 0.00011 0.00000 0.00000 132 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 133 2PZ -0.00005 0.00000 0.00003 0.00000 0.00000 134 3S -0.00016 0.00002 0.00017 0.00000 0.00000 135 3PX -0.00194 0.00006 0.00120 0.00000 0.00000 136 3PY 0.00021 0.00002 0.00023 0.00000 0.00000 137 3PZ -0.00063 0.00000 0.00028 0.00000 0.00000 138 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 141 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 146 2PX 0.00011 -0.00001 -0.00048 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 148 2PZ 0.00003 0.00000 -0.00005 0.00000 0.00000 149 3S 0.00017 -0.00008 -0.00017 0.00000 0.00000 150 3PX 0.00120 -0.00081 -0.00194 0.00000 0.00000 151 3PY 0.00023 0.00003 0.00021 0.00000 0.00000 152 3PZ 0.00027 -0.00026 -0.00063 0.00000 0.00000 153 4XX 0.00000 0.00000 -0.00004 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 156 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00003 0.00000 0.00000 160 2S 0.00002 -0.00002 -0.00064 0.00000 0.00000 161 2PX 0.00003 -0.00005 -0.00107 0.00000 0.00000 162 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00003 -0.00004 -0.00122 0.00000 0.00000 164 3S 0.00009 -0.00059 -0.00381 0.00000 0.00004 165 3PX 0.00051 -0.00157 -0.00489 -0.00001 0.00008 166 3PY -0.00013 -0.00001 -0.00003 0.00000 0.00001 167 3PZ 0.00041 -0.00084 -0.00394 0.00000 -0.00002 168 4XX 0.00000 0.00000 0.00006 0.00000 0.00000 169 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 175 2S -0.00005 0.00003 0.00048 -0.00001 0.00014 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00006 0.00000 0.00000 0.00000 0.00000 178 18 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00000 -0.00003 0.00000 0.00000 180 19 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 181 2S 0.00027 0.00000 0.00002 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 183 2S 0.00002 0.00000 0.00027 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 185 2S -0.00003 -0.00011 -0.00015 0.00000 0.00002 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S 0.00048 0.00000 -0.00005 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 56 57 58 59 60 56 2PX 0.64792 57 2PY 0.00000 0.66571 58 2PZ 0.00000 0.00000 0.71641 59 3S 0.00000 0.00000 0.00000 0.75616 60 3PX 0.20361 0.00000 0.00000 0.00000 0.26576 61 3PY 0.00000 0.21185 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.23205 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00294 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01283 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00451 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00039 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00005 72 2PY 0.00000 -0.00009 0.00000 -0.00113 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00113 0.00000 0.00661 0.00000 75 3PX 0.00005 0.00000 0.00000 0.00000 0.00052 76 3PY 0.00000 -0.00629 0.00000 -0.00515 0.00000 77 3PZ 0.00000 0.00000 0.00014 -0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00029 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 86 2PX 0.00000 0.00000 0.00000 -0.00010 -0.00014 87 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 88 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 89 3S -0.00006 0.00002 -0.00006 -0.00078 -0.00049 90 3PX -0.00019 0.00004 -0.00031 -0.00100 -0.00116 91 3PY -0.00004 -0.00002 -0.00004 -0.00007 -0.00026 92 3PZ 0.00028 -0.00002 0.00019 -0.00013 0.00167 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00001 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 104 3S 0.00002 0.00000 0.00001 0.00006 0.00035 105 3PX -0.00001 -0.00002 0.00002 -0.00005 -0.00009 106 3PY -0.00002 0.00000 -0.00001 -0.00001 -0.00017 107 3PZ 0.00000 0.00001 0.00000 0.00012 0.00008 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 -0.00007 -0.00007 120 3PX 0.00001 0.00001 0.00000 -0.00005 0.00013 121 3PY -0.00001 0.00000 0.00000 -0.00008 -0.00022 122 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00002 0.00004 135 3PX 0.00001 0.00000 0.00000 0.00006 0.00032 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00005 137 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00008 150 3PX 0.00001 0.00000 0.00000 0.00024 0.00030 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 152 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 161 2PX -0.00001 0.00000 0.00000 -0.00009 -0.00099 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 163 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00003 164 3S -0.00039 -0.00002 -0.00005 0.00003 -0.00339 165 3PX -0.00078 0.00002 -0.00006 0.00079 -0.00510 166 3PY -0.00007 0.00001 -0.00001 0.00005 -0.00042 167 3PZ -0.00008 0.00000 0.00011 -0.00007 -0.00053 168 4XX 0.00000 0.00000 0.00000 -0.00001 0.00003 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 -0.00014 0.00000 175 2S 0.00058 0.00001 0.00128 0.00093 0.00353 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00002 0.00000 0.00026 0.00011 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00001 -0.00001 0.00016 -0.00013 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00004 0.00000 61 62 63 64 65 61 3PY 0.26986 62 3PZ 0.00000 0.30840 63 4XX 0.00000 0.00000 0.00104 64 4YY 0.00000 0.00000 -0.00011 0.00294 65 4ZZ 0.00000 0.00000 0.00001 -0.00008 0.00079 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00063 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00629 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 74 3S -0.00516 0.00001 -0.00002 -0.00029 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02517 0.00000 -0.00006 0.00002 -0.00005 77 3PZ 0.00000 0.00162 0.00000 0.00000 0.00000 78 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ -0.00005 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 86 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 87 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 88 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 89 3S 0.00015 -0.00046 -0.00001 0.00001 0.00000 90 3PX 0.00019 -0.00169 -0.00001 0.00002 0.00001 91 3PY -0.00015 -0.00024 -0.00001 0.00000 0.00000 92 3PZ -0.00013 0.00089 0.00002 -0.00001 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00004 0.00016 0.00000 0.00000 0.00000 105 3PX -0.00024 0.00012 0.00000 0.00000 0.00000 106 3PY -0.00002 -0.00007 0.00000 0.00000 0.00000 107 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00007 -0.00001 0.00000 0.00000 0.00000 120 3PX 0.00010 0.00000 0.00000 0.00000 0.00000 121 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00002 -0.00004 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 150 3PX -0.00003 -0.00005 -0.00001 0.00000 0.00000 151 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 161 2PX -0.00001 -0.00009 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 164 3S -0.00013 -0.00044 -0.00002 0.00002 0.00000 165 3PX 0.00011 -0.00047 0.00010 -0.00003 -0.00005 166 3PY 0.00011 -0.00005 0.00000 0.00000 0.00000 167 3PZ -0.00002 0.00119 0.00001 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 175 2S 0.00007 0.00671 0.00000 -0.00008 0.00005 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00012 0.00001 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00017 -0.00008 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00161 67 4XZ 0.00000 0.00045 68 4YZ 0.00000 0.00000 0.00151 69 9 O 1S 0.00000 0.00000 0.00000 2.07557 70 2S 0.00000 0.00000 0.00000 -0.04159 0.50358 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 0.00000 0.00000 0.00000 -0.04102 0.45246 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00051 -0.00156 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00456 80 4ZZ 0.00000 0.00000 0.00000 -0.00047 -0.00300 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00002 -0.00001 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 92 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 -0.00009 105 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00004 120 3PX 0.00000 0.00000 0.00000 -0.00001 0.00008 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 122 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00004 0.00000 0.00000 0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00002 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00001 0.00014 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.64786 72 2PY 0.00000 0.66549 73 2PZ 0.00000 0.00000 0.71668 74 3S 0.00000 0.00000 0.00000 0.75617 75 3PX 0.20359 0.00000 0.00000 0.00000 0.26575 76 3PY 0.00000 0.21176 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.23220 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00294 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01283 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00452 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 3S 0.00002 0.00000 0.00001 0.00006 0.00035 90 3PX -0.00001 -0.00002 0.00002 -0.00005 -0.00009 91 3PY -0.00002 0.00000 -0.00001 -0.00001 -0.00017 92 3PZ 0.00000 0.00001 0.00000 0.00012 0.00008 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 101 2PX 0.00000 0.00000 0.00000 -0.00010 -0.00014 102 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 104 3S -0.00006 0.00002 -0.00006 -0.00078 -0.00048 105 3PX -0.00019 0.00004 -0.00031 -0.00100 -0.00116 106 3PY -0.00005 -0.00002 -0.00004 -0.00007 -0.00027 107 3PZ 0.00028 -0.00002 0.00019 -0.00014 0.00167 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 116 2PX -0.00001 0.00000 0.00000 -0.00009 -0.00099 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 118 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00003 119 3S -0.00039 -0.00002 -0.00005 0.00004 -0.00342 120 3PX -0.00078 0.00002 -0.00005 0.00080 -0.00509 121 3PY -0.00007 0.00001 -0.00001 0.00005 -0.00042 122 3PZ -0.00008 0.00000 0.00012 -0.00007 -0.00053 123 4XX 0.00000 0.00000 0.00000 -0.00001 0.00003 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00008 135 3PX 0.00001 0.00000 0.00000 0.00024 0.00030 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 137 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00002 0.00004 150 3PX 0.00001 0.00000 0.00000 0.00006 0.00032 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00005 152 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 -0.00007 -0.00007 165 3PX 0.00001 0.00001 0.00000 -0.00005 0.00013 166 3PY -0.00001 0.00000 0.00000 -0.00008 -0.00022 167 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00001 -0.00001 0.00016 -0.00013 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00004 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00002 0.00000 0.00026 0.00011 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 -0.00014 0.00000 187 2S 0.00058 0.00001 0.00128 0.00092 0.00352 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 76 77 78 79 80 76 3PY 0.26973 77 3PZ 0.00000 0.30866 78 4XX 0.00000 0.00000 0.00104 79 4YY 0.00000 0.00000 -0.00011 0.00294 80 4ZZ 0.00000 0.00000 0.00001 -0.00008 0.00079 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00004 0.00015 0.00000 0.00000 0.00000 90 3PX -0.00024 0.00012 0.00000 0.00000 0.00000 91 3PY -0.00002 -0.00007 0.00000 0.00000 0.00000 92 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 101 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 102 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 103 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 104 3S 0.00015 -0.00046 -0.00001 0.00001 0.00000 105 3PX 0.00019 -0.00169 -0.00001 0.00002 0.00001 106 3PY -0.00015 -0.00024 -0.00001 0.00000 0.00000 107 3PZ -0.00013 0.00090 0.00002 -0.00001 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 116 2PX -0.00001 -0.00009 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 119 3S -0.00013 -0.00044 -0.00002 0.00002 0.00000 120 3PX 0.00011 -0.00047 0.00010 -0.00003 -0.00005 121 3PY 0.00010 -0.00005 0.00000 0.00000 0.00000 122 3PZ -0.00002 0.00119 0.00001 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 135 3PX -0.00003 -0.00005 -0.00001 0.00000 0.00000 136 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00002 -0.00004 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S -0.00007 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 166 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00017 -0.00008 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00012 0.00001 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 187 2S 0.00006 0.00671 0.00000 -0.00008 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00161 82 4XZ 0.00000 0.00045 83 4YZ 0.00000 0.00000 0.00151 84 10 C 1S 0.00000 0.00000 0.00000 2.05092 85 2S 0.00000 0.00000 0.00000 -0.01170 0.30682 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.03425 0.22723 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00141 0.00014 94 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00365 95 4ZZ 0.00000 0.00000 0.00000 -0.00129 -0.00249 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 100 2S 0.00000 0.00000 0.00000 -0.00013 0.00349 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00105 0.02291 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00001 0.00000 0.00028 0.00260 105 3PX 0.00000 0.00002 -0.00001 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 -0.00147 0.02051 107 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00023 109 4YY 0.00000 0.00000 0.00000 -0.00011 0.00250 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00022 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 119 3S 0.00000 0.00000 0.00000 0.00002 -0.00040 120 3PX 0.00001 0.00000 0.00000 0.00001 -0.00009 121 3PY -0.00001 0.00000 0.00000 0.00005 -0.00095 122 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00046 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3S 0.00000 0.00000 0.00000 0.00001 -0.00036 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 136 3PY 0.00000 0.00000 0.00000 0.00001 -0.00018 137 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00042 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 149 3S 0.00000 0.00000 0.00000 0.00002 -0.00042 150 3PX 0.00000 0.00000 0.00000 0.00001 0.00002 151 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 152 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00177 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 160 2S 0.00000 0.00000 0.00000 -0.00019 0.00510 161 2PX 0.00000 0.00000 0.00000 -0.00012 0.00226 162 2PY 0.00000 0.00000 0.00000 -0.00023 0.00422 163 2PZ 0.00000 0.00000 0.00000 -0.00095 0.01885 164 3S 0.00000 0.00000 0.00000 -0.00008 0.00439 165 3PX 0.00000 0.00000 0.00000 -0.00013 0.00144 166 3PY 0.00000 0.00000 0.00000 -0.00030 0.00326 167 3PZ 0.00000 0.00000 0.00000 -0.00056 0.01094 168 4XX 0.00000 0.00000 0.00000 0.00000 -0.00025 169 4YY 0.00000 0.00000 0.00000 0.00001 -0.00028 170 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00173 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 172 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00027 173 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00071 174 16 H 1S 0.00000 0.00000 0.00000 -0.00170 0.02784 175 2S 0.00000 0.00000 0.00000 -0.00043 0.00951 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 177 2S 0.00000 0.00000 0.00000 0.00013 -0.00208 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00006 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00008 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 185 2S 0.00000 0.00000 0.00000 0.00016 -0.00247 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 187 2S 0.00000 0.00004 0.00000 0.00009 -0.00166 188 23 H 1S 0.00000 0.00000 0.00000 -0.00166 0.02733 189 2S 0.00000 0.00000 0.00000 -0.00064 0.00994 86 87 88 89 90 86 2PX 0.41186 87 2PY 0.00000 0.38125 88 2PZ 0.00000 0.00000 0.38896 89 3S 0.00000 0.00000 0.00000 0.30207 90 3PX 0.10595 0.00000 0.00000 0.00000 0.08586 91 3PY 0.00000 0.09887 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10248 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00022 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 -0.00105 0.00000 0.00028 0.00000 100 2S 0.00000 0.02291 0.00000 0.00260 0.00000 101 2PX -0.00005 0.00000 0.00000 0.00000 -0.00093 102 2PY 0.00000 0.07729 0.00000 0.02762 0.00000 103 2PZ 0.00000 0.00000 0.00042 0.00000 0.00000 104 3S 0.00000 0.02763 0.00000 -0.01566 0.00000 105 3PX -0.00094 0.00000 0.00000 0.00000 -0.00257 106 3PY 0.00000 0.03407 0.00000 0.01958 0.00000 107 3PZ 0.00000 0.00000 -0.00123 0.00000 0.00000 108 4XX 0.00000 -0.00056 0.00000 -0.00079 0.00000 109 4YY 0.00000 0.00251 0.00000 0.00369 0.00000 110 4ZZ 0.00000 -0.00064 0.00000 -0.00123 0.00000 111 4XY 0.00114 0.00000 0.00000 0.00000 0.00074 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00104 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00011 -0.00004 -0.00058 -0.00008 116 2PX 0.00000 0.00000 0.00000 -0.00039 0.00020 117 2PY -0.00001 -0.00027 -0.00004 -0.00336 -0.00018 118 2PZ 0.00000 -0.00017 -0.00006 0.00006 0.00002 119 3S -0.00011 -0.00123 0.00017 -0.00142 -0.00033 120 3PX -0.00005 -0.00020 -0.00019 -0.00183 0.00051 121 3PY 0.00000 -0.00108 0.00177 -0.00547 -0.00014 122 3PZ 0.00006 -0.00158 -0.00044 0.00200 0.00022 123 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 124 4YY 0.00000 0.00005 0.00000 0.00026 0.00001 125 4ZZ 0.00000 -0.00001 0.00000 -0.00011 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 128 4YZ 0.00000 0.00005 0.00000 0.00006 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 130 2S 0.00000 0.00000 -0.00001 -0.00039 -0.00005 131 2PX 0.00000 -0.00002 0.00001 -0.00025 0.00000 132 2PY 0.00000 0.00001 -0.00002 -0.00036 -0.00004 133 2PZ -0.00001 0.00000 -0.00002 -0.00016 -0.00005 134 3S -0.00014 -0.00023 -0.00137 -0.00468 -0.00064 135 3PX 0.00004 -0.00038 -0.00006 -0.00148 0.00000 136 3PY -0.00033 0.00008 -0.00076 -0.00260 -0.00082 137 3PZ -0.00003 0.00010 -0.00116 -0.00055 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 139 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 143 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 144 14 C 1S 0.00000 0.00000 0.00000 0.00004 0.00004 145 2S -0.00007 0.00000 -0.00017 -0.00076 -0.00065 146 2PX 0.00000 0.00000 -0.00032 0.00005 0.00002 147 2PY 0.00000 0.00000 0.00000 0.00002 -0.00002 148 2PZ -0.00022 0.00000 -0.00022 -0.00378 -0.00115 149 3S -0.00082 -0.00002 -0.00011 0.00248 -0.00096 150 3PX 0.00015 -0.00002 -0.00079 0.00383 0.00004 151 3PY -0.00008 0.00019 -0.00014 -0.00019 -0.00014 152 3PZ -0.00219 0.00001 0.00070 -0.00949 -0.00300 153 4XX 0.00000 0.00000 0.00001 0.00010 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00012 -0.00003 155 4ZZ 0.00002 0.00000 0.00006 0.00019 0.00015 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00001 0.00000 0.00005 0.00008 0.00001 158 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 159 15 C 1S -0.00009 -0.00019 -0.00117 0.00013 -0.00008 160 2S 0.00177 0.00370 0.02399 0.00692 0.00180 161 2PX 0.00002 0.00070 0.00792 0.00565 -0.00001 162 2PY 0.00094 -0.00062 0.01385 0.00979 0.00068 163 2PZ 0.00651 0.01253 0.04487 0.01745 0.00366 164 3S 0.00233 0.00317 0.02221 0.00013 0.00181 165 3PX 0.00001 0.00032 0.00380 0.00759 -0.00075 166 3PY 0.00013 -0.00169 0.00266 0.00648 -0.00003 167 3PZ 0.00152 0.00721 0.01201 -0.00034 0.00123 168 4XX 0.00003 -0.00003 -0.00056 -0.00076 -0.00020 169 4YY -0.00004 -0.00005 -0.00047 -0.00148 -0.00007 170 4ZZ 0.00057 0.00112 -0.00015 0.00324 0.00038 171 4XY 0.00002 0.00000 0.00023 0.00007 0.00002 172 4XZ 0.00055 0.00016 0.00037 0.00015 0.00045 173 4YZ 0.00018 0.00007 0.00126 0.00037 0.00004 174 16 H 1S 0.07934 0.01257 0.00669 0.03034 0.05116 175 2S 0.05033 0.00745 0.00401 -0.00479 0.04891 176 17 H 1S -0.00008 -0.00033 -0.00008 -0.00222 -0.00055 177 2S -0.00121 -0.00487 -0.00081 -0.00792 -0.00243 178 18 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 179 2S 0.00000 0.00029 0.00004 0.00130 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 182 20 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 183 2S 0.00009 0.00001 0.00033 0.00142 0.00048 184 21 H 1S -0.00001 -0.00028 -0.00025 -0.00400 -0.00014 185 2S -0.00020 -0.00445 -0.00432 -0.01622 -0.00051 186 22 H 1S -0.00012 -0.00032 0.00000 -0.00122 -0.00112 187 2S -0.00196 -0.00463 -0.00003 -0.00091 -0.00407 188 23 H 1S 0.04263 0.00968 0.04457 0.03402 0.02644 189 2S 0.02848 0.00582 0.02894 0.01333 0.02781 91 92 93 94 95 91 3PY 0.08588 92 3PZ 0.00000 0.09072 93 4XX 0.00000 0.00000 0.00114 94 4YY 0.00000 0.00000 -0.00011 0.00121 95 4ZZ 0.00000 0.00000 -0.00006 -0.00011 0.00105 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S -0.00147 0.00000 0.00000 -0.00011 0.00000 100 2S 0.02052 0.00000 -0.00023 0.00250 -0.00022 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.03407 0.00000 -0.00056 0.00251 -0.00064 103 2PZ 0.00000 -0.00123 0.00000 0.00000 0.00000 104 3S 0.01958 0.00000 -0.00079 0.00369 -0.00124 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.01442 0.00000 -0.00111 0.00189 -0.00167 107 3PZ 0.00000 -0.00415 0.00000 0.00000 0.00000 108 4XX -0.00111 0.00000 0.00000 -0.00001 0.00000 109 4YY 0.00189 0.00000 -0.00001 -0.00002 -0.00001 110 4ZZ -0.00167 0.00000 0.00000 -0.00001 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00072 0.00000 0.00000 0.00000 114 12 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 115 2S -0.00203 -0.00047 0.00000 0.00000 0.00000 116 2PX -0.00019 -0.00017 0.00000 0.00000 0.00000 117 2PY -0.00451 -0.00023 0.00000 0.00001 -0.00001 118 2PZ -0.00131 -0.00028 0.00000 0.00000 0.00000 119 3S -0.00425 0.00049 0.00001 0.00002 -0.00002 120 3PX -0.00083 -0.00061 0.00001 0.00003 -0.00004 121 3PY -0.00386 0.00274 -0.00005 0.00004 0.00006 122 3PZ -0.00215 -0.00014 0.00000 -0.00010 0.00006 123 4XX -0.00003 -0.00003 0.00000 0.00000 0.00000 124 4YY 0.00058 0.00000 0.00000 0.00000 0.00000 125 4ZZ -0.00029 0.00001 0.00000 0.00000 0.00000 126 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 127 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00017 0.00001 0.00000 0.00000 0.00000 129 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 130 2S -0.00022 -0.00032 0.00000 0.00000 0.00000 131 2PX -0.00053 0.00017 0.00000 0.00000 0.00000 132 2PY 0.00010 -0.00076 0.00000 0.00000 0.00000 133 2PZ 0.00006 -0.00016 0.00000 0.00000 0.00000 134 3S -0.00149 -0.00522 0.00004 0.00001 -0.00005 135 3PX -0.00158 -0.00027 0.00001 0.00001 -0.00002 136 3PY 0.00001 -0.00250 0.00003 0.00003 -0.00009 137 3PZ 0.00079 -0.00211 0.00004 -0.00005 0.00001 138 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 139 4YY 0.00004 -0.00002 0.00000 0.00000 0.00000 140 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 141 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 142 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 145 2S 0.00004 -0.00217 0.00000 0.00000 0.00000 146 2PX 0.00002 -0.00313 0.00000 0.00000 0.00004 147 2PY 0.00013 0.00004 0.00000 0.00000 0.00000 148 2PZ 0.00009 -0.00217 0.00002 0.00000 -0.00001 149 3S 0.00010 0.00150 0.00006 -0.00007 0.00005 150 3PX -0.00003 -0.00198 -0.00008 -0.00007 0.00033 151 3PY 0.00105 -0.00017 0.00001 0.00000 -0.00001 152 3PZ 0.00014 0.00127 0.00026 -0.00002 -0.00022 153 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 155 4ZZ -0.00001 0.00050 0.00000 0.00000 0.00000 156 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00018 0.00000 0.00000 0.00000 158 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00024 -0.00127 0.00000 0.00000 -0.00007 160 2S 0.00225 0.01981 -0.00030 -0.00018 0.00166 161 2PX 0.00058 0.00426 0.00003 -0.00003 0.00058 162 2PY 0.00035 0.00819 -0.00007 -0.00005 0.00107 163 2PZ 0.00757 0.01551 -0.00038 -0.00029 0.00023 164 3S 0.00224 0.01208 -0.00096 -0.00038 0.00238 165 3PX 0.00009 0.00264 -0.00026 -0.00014 0.00065 166 3PY -0.00188 0.00064 0.00001 -0.00033 0.00047 167 3PZ 0.00560 0.00191 0.00004 -0.00006 -0.00049 168 4XX -0.00013 -0.00046 0.00002 0.00000 -0.00005 169 4YY -0.00035 -0.00095 -0.00001 0.00002 -0.00006 170 4ZZ 0.00081 0.00011 0.00000 -0.00008 0.00007 171 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 172 4XZ 0.00003 0.00003 0.00000 -0.00001 -0.00001 173 4YZ 0.00015 0.00018 -0.00003 0.00000 -0.00002 174 16 H 1S 0.00788 0.00546 0.00438 -0.00078 -0.00093 175 2S 0.00648 0.00406 0.00431 -0.00101 -0.00230 176 17 H 1S -0.00202 -0.00076 0.00000 0.00003 0.00000 177 2S -0.00759 -0.00160 0.00013 -0.00003 0.00003 178 18 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 179 2S 0.00301 0.00018 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 182 20 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 183 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 184 21 H 1S -0.00097 -0.00282 0.00000 0.00004 -0.00001 185 2S -0.00526 -0.00974 -0.00003 0.00065 -0.00038 186 22 H 1S -0.00277 -0.00020 0.00000 0.00002 0.00000 187 2S -0.00869 -0.00032 -0.00005 -0.00016 0.00020 188 23 H 1S 0.00711 0.02918 0.00062 -0.00087 0.00099 189 2S 0.00657 0.02844 0.00050 -0.00155 0.00172 96 97 98 99 100 96 4XY 0.00096 97 4XZ 0.00000 0.00130 98 4YZ 0.00000 0.00000 0.00091 99 11 C 1S 0.00000 0.00000 0.00000 2.05092 100 2S 0.00000 0.00000 0.00000 -0.01170 0.30682 101 2PX 0.00114 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00104 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.03425 0.22725 105 3PX 0.00074 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00072 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00141 0.00014 109 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00365 110 4ZZ 0.00000 0.00000 0.00000 -0.00129 -0.00249 111 4XY -0.00016 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.00012 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 115 2S 0.00000 0.00000 0.00001 -0.00019 0.00510 116 2PX 0.00000 0.00000 0.00000 -0.00012 0.00224 117 2PY 0.00000 0.00000 0.00003 -0.00024 0.00425 118 2PZ 0.00000 0.00000 0.00002 -0.00094 0.01883 119 3S 0.00001 0.00000 0.00005 -0.00008 0.00439 120 3PX 0.00002 -0.00002 0.00002 -0.00013 0.00143 121 3PY 0.00000 0.00000 0.00002 -0.00030 0.00328 122 3PZ 0.00001 -0.00001 0.00006 -0.00056 0.01093 123 4XX 0.00000 0.00000 0.00000 0.00000 -0.00025 124 4YY 0.00000 0.00000 0.00000 0.00001 -0.00028 125 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00172 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 127 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00027 128 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00072 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 134 3S -0.00001 0.00000 0.00001 0.00002 -0.00042 135 3PX 0.00000 0.00001 0.00000 0.00001 0.00002 136 3PY 0.00001 0.00001 0.00001 0.00000 -0.00003 137 3PZ -0.00001 -0.00002 0.00003 0.00012 -0.00177 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00001 0.00000 0.00000 0.00000 146 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00008 0.00000 0.00000 -0.00001 149 3S 0.00000 0.00006 0.00000 0.00001 -0.00036 150 3PX 0.00000 -0.00006 0.00000 0.00000 0.00006 151 3PY -0.00002 0.00001 -0.00005 0.00001 -0.00018 152 3PZ 0.00000 0.00029 0.00000 0.00001 -0.00042 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 -0.00002 -0.00005 0.00000 0.00000 160 2S 0.00007 0.00039 0.00082 0.00000 -0.00002 161 2PX 0.00004 0.00047 0.00023 0.00000 0.00000 162 2PY 0.00001 0.00020 0.00006 0.00000 -0.00008 163 2PZ 0.00021 0.00058 0.00129 0.00000 -0.00005 164 3S 0.00004 0.00013 0.00035 0.00002 -0.00040 165 3PX 0.00005 0.00053 0.00005 0.00001 -0.00010 166 3PY 0.00002 0.00001 0.00023 0.00005 -0.00095 167 3PZ 0.00003 0.00015 0.00018 0.00002 -0.00046 168 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 169 4YY 0.00000 -0.00001 0.00000 0.00000 0.00001 170 4ZZ 0.00001 -0.00007 -0.00007 0.00000 0.00000 171 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XZ 0.00002 -0.00005 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 174 16 H 1S 0.00196 0.00104 0.00021 0.00000 -0.00011 175 2S 0.00042 0.00029 0.00003 0.00009 -0.00166 176 17 H 1S 0.00003 0.00000 0.00003 -0.00166 0.02734 177 2S 0.00017 -0.00003 0.00015 -0.00064 0.00994 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 179 2S 0.00000 0.00000 -0.00001 0.00016 -0.00247 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00008 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 185 2S 0.00001 -0.00001 0.00010 0.00000 0.00006 186 22 H 1S 0.00005 0.00000 0.00000 -0.00170 0.02785 187 2S 0.00028 -0.00001 0.00002 -0.00043 0.00951 188 23 H 1S 0.00087 0.00338 0.00098 0.00000 -0.00013 189 2S 0.00021 0.00078 0.00021 0.00013 -0.00208 101 102 103 104 105 101 2PX 0.41189 102 2PY 0.00000 0.38123 103 2PZ 0.00000 0.00000 0.38896 104 3S 0.00000 0.00000 0.00000 0.30211 105 3PX 0.10594 0.00000 0.00000 0.00000 0.08584 106 3PY 0.00000 0.09886 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.10249 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00022 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00324 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00009 -0.00019 -0.00117 0.00013 -0.00008 115 2S 0.00176 0.00373 0.02396 0.00691 0.00179 116 2PX 0.00003 0.00070 0.00787 0.00562 0.00000 117 2PY 0.00094 -0.00061 0.01395 0.00984 0.00068 118 2PZ 0.00645 0.01261 0.04478 0.01742 0.00363 119 3S 0.00231 0.00319 0.02221 0.00013 0.00179 120 3PX 0.00002 0.00032 0.00378 0.00756 -0.00074 121 3PY 0.00013 -0.00170 0.00270 0.00650 -0.00003 122 3PZ 0.00150 0.00726 0.01199 -0.00032 0.00122 123 4XX 0.00003 -0.00003 -0.00056 -0.00076 -0.00020 124 4YY -0.00004 -0.00005 -0.00046 -0.00147 -0.00007 125 4ZZ 0.00057 0.00113 -0.00015 0.00324 0.00038 126 4XY 0.00002 0.00000 0.00023 0.00007 0.00002 127 4XZ 0.00055 0.00016 0.00036 0.00015 0.00045 128 4YZ 0.00018 0.00007 0.00127 0.00038 0.00004 129 13 C 1S 0.00000 0.00000 0.00000 0.00004 0.00004 130 2S -0.00007 0.00000 -0.00017 -0.00076 -0.00064 131 2PX 0.00000 0.00000 -0.00033 0.00005 0.00002 132 2PY 0.00000 0.00000 0.00000 0.00002 -0.00002 133 2PZ -0.00022 0.00000 -0.00022 -0.00379 -0.00115 134 3S -0.00083 -0.00002 -0.00011 0.00249 -0.00096 135 3PX 0.00015 -0.00002 -0.00079 0.00384 0.00004 136 3PY -0.00008 0.00019 -0.00014 -0.00018 -0.00013 137 3PZ -0.00219 0.00001 0.00070 -0.00951 -0.00300 138 4XX 0.00000 0.00000 0.00001 0.00010 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00012 -0.00003 140 4ZZ 0.00002 0.00000 0.00006 0.00018 0.00015 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00001 0.00000 0.00005 0.00008 0.00001 143 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 145 2S 0.00000 0.00000 -0.00001 -0.00039 -0.00005 146 2PX 0.00000 -0.00002 0.00001 -0.00025 0.00000 147 2PY 0.00000 0.00001 -0.00002 -0.00036 -0.00003 148 2PZ -0.00001 0.00000 -0.00002 -0.00017 -0.00005 149 3S -0.00014 -0.00023 -0.00137 -0.00468 -0.00064 150 3PX 0.00004 -0.00038 -0.00006 -0.00148 0.00000 151 3PY -0.00033 0.00008 -0.00076 -0.00259 -0.00082 152 3PZ -0.00003 0.00010 -0.00117 -0.00056 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 154 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00001 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 158 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00011 -0.00004 -0.00058 -0.00008 161 2PX 0.00000 0.00000 0.00000 -0.00039 0.00020 162 2PY -0.00001 -0.00027 -0.00004 -0.00335 -0.00018 163 2PZ 0.00000 -0.00017 -0.00006 0.00006 0.00002 164 3S -0.00011 -0.00123 0.00017 -0.00142 -0.00034 165 3PX -0.00004 -0.00020 -0.00019 -0.00184 0.00051 166 3PY 0.00000 -0.00107 0.00178 -0.00547 -0.00015 167 3PZ 0.00005 -0.00158 -0.00044 0.00200 0.00022 168 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 169 4YY 0.00000 0.00005 0.00000 0.00026 0.00001 170 4ZZ 0.00000 -0.00001 0.00000 -0.00011 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 173 4YZ 0.00000 0.00005 0.00000 0.00006 0.00000 174 16 H 1S -0.00012 -0.00032 0.00000 -0.00121 -0.00112 175 2S -0.00196 -0.00464 -0.00003 -0.00089 -0.00407 176 17 H 1S 0.04271 0.00964 0.04454 0.03402 0.02650 177 2S 0.02853 0.00579 0.02891 0.01331 0.02785 178 18 H 1S -0.00001 -0.00028 -0.00025 -0.00400 -0.00014 179 2S -0.00020 -0.00447 -0.00431 -0.01623 -0.00051 180 19 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 181 2S 0.00009 0.00001 0.00033 0.00142 0.00047 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 184 21 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 185 2S 0.00000 0.00029 0.00004 0.00130 0.00003 186 22 H 1S 0.07932 0.01251 0.00677 0.03034 0.05113 187 2S 0.05032 0.00742 0.00406 -0.00476 0.04889 188 23 H 1S -0.00008 -0.00033 -0.00008 -0.00222 -0.00056 189 2S -0.00121 -0.00487 -0.00080 -0.00794 -0.00243 106 107 108 109 110 106 3PY 0.08588 107 3PZ 0.00000 0.09075 108 4XX 0.00000 0.00000 0.00113 109 4YY 0.00000 0.00000 -0.00011 0.00121 110 4ZZ 0.00000 0.00000 -0.00006 -0.00011 0.00105 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00024 -0.00127 0.00000 0.00000 -0.00007 115 2S 0.00227 0.01979 -0.00030 -0.00018 0.00165 116 2PX 0.00058 0.00423 0.00003 -0.00003 0.00057 117 2PY 0.00033 0.00825 -0.00008 -0.00006 0.00108 118 2PZ 0.00763 0.01547 -0.00039 -0.00029 0.00022 119 3S 0.00226 0.01206 -0.00097 -0.00038 0.00238 120 3PX 0.00009 0.00262 -0.00026 -0.00014 0.00065 121 3PY -0.00190 0.00066 0.00001 -0.00034 0.00048 122 3PZ 0.00564 0.00190 0.00003 -0.00005 -0.00049 123 4XX -0.00013 -0.00046 0.00002 0.00000 -0.00005 124 4YY -0.00036 -0.00094 -0.00001 0.00002 -0.00006 125 4ZZ 0.00081 0.00011 0.00000 -0.00008 0.00007 126 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 127 4XZ 0.00003 0.00003 0.00000 -0.00001 -0.00001 128 4YZ 0.00015 0.00018 -0.00003 0.00000 -0.00002 129 13 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 130 2S 0.00003 -0.00216 0.00000 0.00000 0.00000 131 2PX 0.00002 -0.00313 0.00000 0.00000 0.00004 132 2PY 0.00013 0.00004 0.00000 0.00000 0.00000 133 2PZ 0.00009 -0.00216 0.00002 0.00000 -0.00001 134 3S 0.00009 0.00151 0.00006 -0.00007 0.00005 135 3PX -0.00002 -0.00198 -0.00008 -0.00007 0.00033 136 3PY 0.00105 -0.00016 0.00001 0.00000 -0.00001 137 3PZ 0.00013 0.00127 0.00026 -0.00002 -0.00022 138 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 140 4ZZ -0.00001 0.00050 0.00000 0.00000 0.00000 141 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00018 0.00000 0.00000 0.00000 143 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 145 2S -0.00022 -0.00032 0.00000 0.00000 0.00000 146 2PX -0.00053 0.00017 0.00000 0.00000 0.00000 147 2PY 0.00010 -0.00075 0.00000 0.00000 0.00000 148 2PZ 0.00006 -0.00016 0.00000 0.00000 0.00000 149 3S -0.00149 -0.00523 0.00004 0.00001 -0.00005 150 3PX -0.00157 -0.00028 0.00001 0.00001 -0.00002 151 3PY 0.00001 -0.00249 0.00003 0.00003 -0.00009 152 3PZ 0.00079 -0.00211 0.00004 -0.00005 0.00001 153 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 154 4YY 0.00004 -0.00002 0.00000 0.00000 0.00000 155 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 156 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 157 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 159 15 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 160 2S -0.00203 -0.00047 0.00000 0.00000 0.00000 161 2PX -0.00020 -0.00018 0.00000 0.00000 0.00000 162 2PY -0.00449 -0.00024 0.00000 0.00001 -0.00001 163 2PZ -0.00131 -0.00028 0.00000 0.00000 0.00000 164 3S -0.00425 0.00049 0.00001 0.00002 -0.00002 165 3PX -0.00084 -0.00062 0.00001 0.00003 -0.00004 166 3PY -0.00384 0.00275 -0.00005 0.00004 0.00006 167 3PZ -0.00215 -0.00015 0.00000 -0.00010 0.00006 168 4XX -0.00003 -0.00003 0.00000 0.00000 0.00000 169 4YY 0.00058 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00029 0.00001 0.00000 0.00000 0.00000 171 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 172 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00017 0.00001 0.00000 0.00000 0.00000 174 16 H 1S -0.00278 -0.00020 0.00000 0.00002 0.00000 175 2S -0.00870 -0.00031 -0.00005 -0.00015 0.00020 176 17 H 1S 0.00708 0.02915 0.00063 -0.00087 0.00098 177 2S 0.00654 0.02842 0.00050 -0.00155 0.00172 178 18 H 1S -0.00098 -0.00282 0.00000 0.00004 -0.00001 179 2S -0.00528 -0.00971 -0.00003 0.00065 -0.00038 180 19 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 181 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 184 21 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 185 2S 0.00301 0.00018 0.00000 0.00000 0.00000 186 22 H 1S 0.00785 0.00552 0.00438 -0.00079 -0.00093 187 2S 0.00644 0.00410 0.00431 -0.00102 -0.00230 188 23 H 1S -0.00203 -0.00076 0.00000 0.00003 0.00000 189 2S -0.00760 -0.00159 0.00013 -0.00003 0.00003 111 112 113 114 115 111 4XY 0.00095 112 4XZ 0.00000 0.00130 113 4YZ 0.00000 0.00000 0.00091 114 12 C 1S 0.00000 -0.00002 -0.00005 2.05499 115 2S 0.00007 0.00038 0.00083 -0.01343 0.32633 116 2PX 0.00004 0.00047 0.00023 0.00000 0.00000 117 2PY 0.00000 0.00020 0.00005 0.00000 0.00000 118 2PZ 0.00021 0.00058 0.00129 0.00000 0.00000 119 3S 0.00004 0.00013 0.00035 -0.03646 0.23617 120 3PX 0.00006 0.00054 0.00005 0.00000 0.00000 121 3PY 0.00001 0.00001 0.00023 0.00000 0.00000 122 3PZ 0.00003 0.00015 0.00018 0.00000 0.00000 123 4XX 0.00000 0.00000 -0.00002 -0.00090 -0.00921 124 4YY 0.00000 -0.00001 0.00000 -0.00145 0.00112 125 4ZZ 0.00001 -0.00007 -0.00007 -0.00111 -0.00519 126 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 127 4XZ 0.00002 -0.00005 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00054 130 2S 0.00000 0.00001 0.00000 -0.00058 0.01133 131 2PX 0.00000 -0.00001 0.00000 -0.00143 0.02095 132 2PY 0.00000 0.00000 0.00000 -0.00062 0.00932 133 2PZ 0.00000 0.00008 0.00000 -0.00090 0.01263 134 3S 0.00000 0.00006 0.00000 0.00070 0.00573 135 3PX 0.00000 -0.00006 0.00000 -0.00061 0.01225 136 3PY -0.00002 0.00001 -0.00005 -0.00036 0.00248 137 3PZ 0.00000 0.00029 0.00000 0.00035 0.00195 138 4XX 0.00000 0.00000 0.00000 -0.00003 0.00051 139 4YY 0.00000 0.00000 0.00000 0.00001 -0.00046 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 -0.00008 0.00083 142 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00097 143 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00068 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 -0.00030 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 149 3S -0.00001 0.00000 0.00001 -0.00002 -0.00118 150 3PX 0.00000 0.00001 0.00000 -0.00006 0.00040 151 3PY 0.00001 0.00001 0.00001 0.00010 -0.00274 152 3PZ -0.00001 -0.00002 0.00003 -0.00004 -0.00007 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00001 0.00000 -0.00002 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00003 0.00000 -0.00007 163 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 164 3S 0.00001 0.00000 0.00005 0.00007 -0.00089 165 3PX 0.00002 -0.00002 0.00002 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00002 0.00011 -0.00067 167 3PZ 0.00001 -0.00001 0.00007 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 175 2S 0.00028 -0.00001 0.00002 0.00000 0.00009 176 17 H 1S 0.00086 0.00338 0.00098 0.00000 -0.00019 177 2S 0.00021 0.00078 0.00021 0.00018 -0.00332 178 18 H 1S 0.00000 0.00000 0.00004 -0.00196 0.03098 179 2S 0.00001 -0.00001 0.00010 -0.00121 0.01237 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 181 2S 0.00000 -0.00001 0.00000 0.00026 -0.00341 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00013 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 186 22 H 1S 0.00195 0.00105 0.00021 0.00000 -0.00015 187 2S 0.00042 0.00029 0.00003 0.00020 -0.00288 188 23 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 189 2S 0.00017 -0.00003 0.00015 0.00000 0.00006 116 117 118 119 120 116 2PX 0.35439 117 2PY 0.00000 0.41150 118 2PZ 0.00000 0.00000 0.38398 119 3S 0.00000 0.00000 0.00000 0.30080 120 3PX 0.11186 0.00000 0.00000 0.00000 0.12483 121 3PY 0.00000 0.07408 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.09697 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00711 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00243 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00427 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00132 -0.00067 -0.00092 -0.00055 -0.00102 130 2S 0.02023 0.00933 0.01359 0.01142 0.01278 131 2PX -0.00055 0.01822 0.03422 0.02148 0.00241 132 2PY 0.01787 -0.00038 0.00930 0.00588 0.00815 133 2PZ 0.03920 0.00743 0.00060 0.01306 0.02064 134 3S 0.00752 0.01234 0.00723 -0.01479 -0.00311 135 3PX 0.00364 0.00804 0.01439 0.01147 0.01820 136 3PY 0.01208 0.00133 0.00368 0.00030 0.01056 137 3PZ 0.01597 0.00064 0.00348 0.00067 0.01519 138 4XX -0.00076 0.00066 0.00099 0.00113 -0.00122 139 4YY -0.00034 -0.00027 -0.00033 -0.00076 0.00007 140 4ZZ 0.00041 0.00025 -0.00055 -0.00044 0.00087 141 4XY 0.00020 -0.00002 0.00121 0.00045 0.00000 142 4XZ 0.00031 0.00104 -0.00005 0.00026 -0.00001 143 4YZ 0.00123 -0.00001 0.00005 0.00036 0.00030 144 14 C 1S 0.00000 0.00000 0.00000 0.00004 0.00004 145 2S -0.00011 -0.00024 -0.00005 -0.00122 -0.00090 146 2PX 0.00001 -0.00002 -0.00006 -0.00102 -0.00004 147 2PY -0.00025 -0.00052 -0.00010 -0.00147 -0.00125 148 2PZ -0.00008 -0.00005 0.00000 -0.00108 -0.00095 149 3S 0.00136 -0.00557 0.00025 -0.00157 0.00466 150 3PX -0.00041 -0.00006 -0.00025 -0.00090 -0.00291 151 3PY 0.00142 -0.00578 -0.00046 -0.00347 0.00394 152 3PZ 0.00025 0.00006 -0.00044 -0.00043 -0.00051 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00010 154 4YY 0.00001 0.00006 0.00002 0.00009 -0.00006 155 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00002 156 4XY 0.00000 0.00006 0.00004 0.00014 0.00001 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00005 0.00002 0.00000 0.00009 0.00018 159 15 C 1S 0.00000 0.00000 0.00000 0.00007 0.00000 160 2S 0.00000 -0.00007 0.00000 -0.00089 0.00000 161 2PX -0.00004 0.00000 0.00000 0.00000 -0.00148 162 2PY 0.00000 -0.00020 0.00000 -0.00117 0.00000 163 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 164 3S 0.00000 -0.00117 0.00000 -0.00468 0.00000 165 3PX -0.00148 0.00000 0.00000 0.00000 -0.00749 166 3PY 0.00000 0.00120 0.00000 -0.00139 0.00000 167 3PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 169 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 175 2S 0.00011 0.00015 0.00006 0.00041 0.00088 176 17 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 177 2S -0.00013 -0.00013 -0.00665 -0.00381 -0.00091 178 18 H 1S 0.00106 0.09693 0.00068 0.04241 0.00025 179 2S 0.00024 0.06457 0.00048 0.02339 -0.00063 180 19 H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 181 2S -0.00577 0.00001 -0.00550 -0.01508 -0.01065 182 20 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 183 2S 0.00023 0.00019 0.00011 0.00169 0.00167 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00006 0.00000 0.00020 0.00003 186 22 H 1S -0.00026 0.00000 -0.00029 -0.00231 -0.00205 187 2S -0.00584 -0.00012 -0.00246 -0.01154 -0.01240 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 189 2S 0.00001 0.00010 0.00023 0.00004 0.00006 121 122 123 124 125 121 3PY 0.05323 122 3PZ 0.00000 0.09657 123 4XX 0.00000 0.00000 0.00150 124 4YY 0.00000 0.00000 -0.00017 0.00186 125 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00058 -0.00032 -0.00004 0.00002 0.00000 130 2S 0.00673 0.00387 0.00058 -0.00045 -0.00019 131 2PX 0.00700 0.01530 -0.00099 -0.00024 0.00034 132 2PY -0.00072 0.00375 0.00080 -0.00025 0.00013 133 2PZ 0.00273 0.00258 0.00133 -0.00020 -0.00071 134 3S 0.00538 0.00231 0.00123 -0.00158 0.00062 135 3PX 0.00358 0.01267 -0.00161 -0.00023 0.00152 136 3PY 0.00090 -0.00004 0.00080 -0.00043 -0.00031 137 3PZ -0.00047 0.01139 0.00174 -0.00022 -0.00113 138 4XX 0.00038 0.00142 -0.00002 -0.00004 0.00005 139 4YY -0.00056 -0.00054 -0.00003 0.00004 -0.00005 140 4ZZ -0.00013 -0.00080 0.00002 -0.00006 0.00002 141 4XY 0.00002 0.00025 0.00000 0.00000 -0.00010 142 4XZ 0.00009 0.00002 0.00000 -0.00010 0.00001 143 4YZ 0.00001 0.00004 -0.00007 0.00000 -0.00002 144 14 C 1S 0.00006 0.00003 0.00000 0.00000 0.00000 145 2S -0.00155 -0.00048 0.00000 0.00003 0.00000 146 2PX -0.00010 -0.00104 -0.00001 0.00001 0.00001 147 2PY 0.00064 -0.00151 -0.00001 0.00014 -0.00001 148 2PZ -0.00066 -0.00021 0.00001 0.00000 0.00000 149 3S -0.00669 -0.00143 -0.00002 0.00046 -0.00017 150 3PX 0.00028 -0.00242 -0.00013 0.00005 0.00010 151 3PY -0.00163 -0.00328 -0.00004 0.00070 -0.00027 152 3PZ -0.00011 -0.00241 0.00017 -0.00004 -0.00007 153 4XX 0.00004 -0.00007 0.00000 0.00000 0.00000 154 4YY 0.00012 0.00006 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 156 4XY 0.00014 0.00012 0.00000 0.00000 0.00000 157 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00006 0.00002 0.00000 0.00000 0.00000 159 15 C 1S 0.00011 0.00000 0.00000 0.00000 0.00000 160 2S -0.00067 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00120 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00097 0.00000 0.00000 0.00000 164 3S -0.00137 0.00000 0.00001 0.00002 0.00001 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00481 0.00000 -0.00001 -0.00005 0.00001 167 3PZ 0.00000 -0.00447 0.00000 0.00000 0.00000 168 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 169 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 174 16 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 175 2S -0.00026 -0.00010 0.00000 -0.00001 0.00001 176 17 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 177 2S 0.00030 -0.01805 -0.00007 -0.00012 0.00070 178 18 H 1S 0.04297 0.00017 -0.00103 0.00754 -0.00119 179 2S 0.04179 -0.00011 -0.00176 0.00685 -0.00308 180 19 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 181 2S -0.00026 -0.00394 0.00015 -0.00035 0.00070 182 20 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 183 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 184 21 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 185 2S -0.00016 0.00001 0.00000 0.00000 0.00000 186 22 H 1S 0.00010 0.00032 0.00003 0.00000 0.00001 187 2S -0.00013 0.00540 0.00057 -0.00014 -0.00023 188 23 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 189 2S -0.00014 0.00192 0.00001 -0.00002 0.00000 126 127 128 129 130 126 4XY 0.00042 127 4XZ 0.00000 0.00069 128 4YZ 0.00000 0.00000 0.00065 129 13 C 1S -0.00008 -0.00012 -0.00006 2.05271 130 2S 0.00082 0.00116 0.00065 -0.01361 0.32495 131 2PX 0.00030 0.00034 0.00116 0.00000 0.00000 132 2PY -0.00003 0.00095 -0.00001 0.00000 0.00000 133 2PZ 0.00116 0.00003 0.00009 0.00000 0.00000 134 3S 0.00021 0.00039 0.00020 -0.02961 0.20118 135 3PX 0.00001 -0.00002 0.00018 0.00000 0.00000 136 3PY 0.00000 0.00016 -0.00002 0.00000 0.00000 137 3PZ 0.00013 0.00002 0.00003 0.00000 0.00000 138 4XX -0.00003 -0.00001 0.00000 -0.00113 -0.00672 139 4YY 0.00000 -0.00005 0.00000 -0.00134 -0.00218 140 4ZZ -0.00005 0.00001 -0.00002 -0.00127 -0.00380 141 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 143 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00047 145 2S 0.00001 0.00000 0.00001 -0.00047 0.00970 146 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 147 2PY 0.00006 -0.00001 0.00004 -0.00258 0.04008 148 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 3S 0.00008 -0.00002 0.00005 -0.00027 0.01147 150 3PX 0.00000 -0.00001 0.00005 0.00000 0.00000 151 3PY 0.00010 -0.00001 0.00006 -0.00172 0.02368 152 3PZ 0.00004 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 -0.00042 154 4YY 0.00000 0.00000 0.00000 -0.00026 0.00361 155 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 161 2PX 0.00000 0.00000 0.00000 0.00000 -0.00011 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 163 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 164 3S 0.00000 0.00000 0.00000 0.00004 -0.00122 165 3PX -0.00002 0.00000 0.00000 0.00004 -0.00089 166 3PY 0.00000 0.00000 0.00000 0.00006 -0.00155 167 3PZ 0.00000 0.00000 -0.00003 0.00003 -0.00048 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 177 2S 0.00000 0.00008 -0.00003 0.00000 -0.00006 178 18 H 1S 0.00009 0.00001 0.00008 0.00000 -0.00019 179 2S 0.00002 0.00000 0.00001 0.00019 -0.00267 180 19 H 1S 0.00000 0.00005 0.00000 -0.00198 0.03084 181 2S -0.00002 0.00009 -0.00002 -0.00120 0.01191 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 183 2S 0.00000 0.00000 0.00000 0.00019 -0.00265 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00013 186 22 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 187 2S -0.00001 0.00030 -0.00002 0.00000 0.00015 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 131 132 133 134 135 131 2PX 0.36898 132 2PY 0.00000 0.41333 133 2PZ 0.00000 0.00000 0.39025 134 3S 0.00000 0.00000 0.00000 0.25017 135 3PX 0.10337 0.00000 0.00000 0.00000 0.12005 136 3PY 0.00000 0.07887 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.09571 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00354 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00195 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00155 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 -0.00258 0.00000 -0.00027 0.00000 145 2S 0.00000 0.04008 0.00000 0.01148 0.00000 146 2PX 0.01116 0.00000 0.00000 0.00000 0.01911 147 2PY 0.00000 0.09681 0.00000 0.03097 0.00000 148 2PZ 0.00000 0.00000 0.00839 0.00001 0.00000 149 3S 0.00000 0.03099 -0.00001 -0.00963 0.00000 150 3PX 0.01910 0.00000 0.00000 0.00000 0.02602 151 3PY 0.00000 0.01764 0.00000 0.00843 0.00001 152 3PZ 0.00000 -0.00001 0.01656 0.00001 0.00000 153 4XX 0.00000 -0.00106 0.00000 -0.00148 0.00000 154 4YY 0.00000 0.00223 0.00000 0.00401 0.00000 155 4ZZ 0.00000 -0.00112 0.00000 -0.00135 0.00000 156 4XY 0.00201 0.00000 0.00000 0.00000 0.00097 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00210 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00006 160 2S -0.00001 -0.00030 -0.00005 -0.00118 0.00040 161 2PX 0.00001 -0.00025 -0.00008 0.00136 -0.00041 162 2PY -0.00002 -0.00053 -0.00005 -0.00557 -0.00005 163 2PZ -0.00006 -0.00010 0.00000 0.00025 -0.00025 164 3S -0.00102 -0.00148 -0.00108 -0.00157 -0.00090 165 3PX -0.00004 -0.00124 -0.00095 0.00466 -0.00294 166 3PY -0.00011 0.00064 -0.00066 -0.00670 0.00027 167 3PZ -0.00103 -0.00151 -0.00021 -0.00143 -0.00241 168 4XX -0.00001 -0.00001 0.00001 -0.00002 -0.00013 169 4YY 0.00001 0.00014 0.00000 0.00046 0.00005 170 4ZZ 0.00001 -0.00001 0.00000 -0.00017 0.00010 171 4XY 0.00000 0.00006 0.00001 0.00008 0.00000 172 4XZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 173 4YZ 0.00001 0.00004 0.00000 0.00005 0.00005 174 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 175 2S 0.00001 0.00001 -0.00001 0.00036 0.00036 176 17 H 1S 0.00000 0.00000 -0.00001 -0.00011 0.00013 177 2S 0.00013 0.00000 -0.00054 -0.00081 0.00059 178 18 H 1S -0.00019 -0.00047 -0.00007 -0.00450 -0.00159 179 2S -0.00256 -0.00650 -0.00039 -0.01535 -0.00583 180 19 H 1S 0.02434 0.02413 0.04943 0.04348 0.00827 181 2S 0.01600 0.01560 0.03421 0.03825 0.00515 182 20 H 1S -0.00007 -0.00057 -0.00007 -0.00417 0.00012 183 2S -0.00091 -0.00839 -0.00153 -0.01699 0.00059 184 21 H 1S 0.00000 0.00000 0.00000 0.00015 0.00000 185 2S 0.00003 0.00051 0.00001 0.00219 0.00017 186 22 H 1S 0.00000 0.00000 0.00000 0.00005 -0.00005 187 2S -0.00001 0.00002 0.00041 0.00079 -0.00099 188 23 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 189 2S -0.00002 -0.00001 0.00010 0.00051 -0.00015 136 137 138 139 140 136 3PY 0.06238 137 3PZ 0.00000 0.09333 138 4XX 0.00000 0.00000 0.00092 139 4YY 0.00000 0.00000 -0.00008 0.00114 140 4ZZ 0.00000 0.00000 0.00007 -0.00006 0.00089 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S -0.00172 0.00000 0.00000 -0.00026 0.00000 145 2S 0.02370 0.00000 -0.00042 0.00362 -0.00047 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.01764 0.00001 -0.00106 0.00223 -0.00112 148 2PZ 0.00000 0.01654 0.00000 0.00000 0.00000 149 3S 0.00846 -0.00001 -0.00148 0.00401 -0.00135 150 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00146 0.00000 -0.00163 0.00113 -0.00110 152 3PZ 0.00000 0.02466 0.00000 0.00000 0.00000 153 4XX -0.00163 0.00000 0.00001 -0.00004 0.00001 154 4YY 0.00113 0.00000 -0.00004 -0.00008 -0.00004 155 4ZZ -0.00110 0.00000 0.00001 -0.00004 0.00002 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00085 0.00000 0.00000 0.00000 159 15 C 1S 0.00010 -0.00004 0.00000 0.00000 0.00000 160 2S -0.00274 -0.00007 0.00000 0.00002 0.00000 161 2PX 0.00143 0.00025 0.00000 0.00001 0.00000 162 2PY -0.00580 0.00007 0.00000 0.00006 0.00000 163 2PZ -0.00045 -0.00044 0.00000 0.00002 0.00000 164 3S -0.00347 -0.00043 0.00000 0.00009 0.00005 165 3PX 0.00394 -0.00051 0.00010 -0.00006 -0.00002 166 3PY -0.00165 -0.00011 0.00004 0.00012 0.00000 167 3PZ -0.00328 -0.00242 -0.00007 0.00006 0.00005 168 4XX -0.00004 0.00017 0.00000 0.00000 0.00000 169 4YY 0.00070 -0.00004 0.00000 0.00000 0.00000 170 4ZZ -0.00027 -0.00007 0.00000 0.00000 0.00000 171 4XY 0.00010 0.00004 0.00000 0.00000 0.00000 172 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 173 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 175 2S 0.00040 -0.00010 0.00000 0.00000 0.00000 176 17 H 1S -0.00002 -0.00097 0.00000 0.00000 0.00000 177 2S -0.00011 -0.00406 0.00002 0.00000 -0.00004 178 18 H 1S -0.00036 -0.00043 -0.00001 0.00009 -0.00001 179 2S -0.00202 -0.00017 -0.00026 0.00097 -0.00025 180 19 H 1S 0.01004 0.02189 -0.00039 -0.00082 0.00159 181 2S 0.00742 0.02133 0.00025 -0.00134 0.00254 182 20 H 1S -0.00334 0.00018 0.00000 0.00002 0.00000 183 2S -0.01421 -0.00034 0.00011 -0.00017 0.00014 184 21 H 1S 0.00033 0.00000 0.00000 0.00000 0.00000 185 2S 0.00392 -0.00004 0.00000 -0.00001 -0.00001 186 22 H 1S 0.00005 0.00015 0.00000 0.00000 0.00000 187 2S 0.00047 0.00248 -0.00001 0.00000 -0.00001 188 23 H 1S -0.00002 0.00010 0.00000 0.00000 0.00000 189 2S -0.00030 0.00142 0.00000 0.00000 0.00000 141 142 143 144 145 141 4XY 0.00095 142 4XZ 0.00000 0.00067 143 4YZ 0.00000 0.00000 0.00117 144 14 C 1S 0.00000 0.00000 0.00000 2.05271 145 2S 0.00000 0.00000 0.00000 -0.01361 0.32497 146 2PX 0.00201 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00210 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.02960 0.20114 150 3PX 0.00097 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00084 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00113 -0.00673 154 4YY 0.00000 0.00000 0.00000 -0.00134 -0.00219 155 4ZZ 0.00000 0.00000 0.00000 -0.00128 -0.00379 156 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 -0.00022 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00058 160 2S 0.00002 0.00000 0.00001 -0.00054 0.01134 161 2PX 0.00000 0.00000 0.00005 -0.00131 0.02019 162 2PY 0.00006 0.00000 0.00002 -0.00067 0.00940 163 2PZ 0.00004 0.00000 0.00000 -0.00092 0.01358 164 3S 0.00014 0.00000 0.00009 -0.00055 0.01144 165 3PX 0.00001 0.00000 0.00018 -0.00101 0.01275 166 3PY 0.00014 0.00001 0.00006 -0.00059 0.00678 167 3PZ 0.00012 0.00000 0.00002 -0.00032 0.00386 168 4XX 0.00000 0.00000 0.00000 -0.00004 0.00057 169 4YY 0.00000 0.00000 0.00000 0.00002 -0.00045 170 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00019 171 4XY 0.00000 0.00000 0.00000 -0.00008 0.00083 172 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00116 173 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00066 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00015 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00001 -0.00001 0.00000 0.00001 178 18 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00000 179 2S 0.00009 -0.00008 0.00008 0.00000 0.00013 180 19 H 1S 0.00114 0.00171 0.00226 0.00000 -0.00017 181 2S 0.00027 0.00030 0.00053 0.00019 -0.00265 182 20 H 1S 0.00003 0.00000 0.00005 -0.00198 0.03084 183 2S 0.00012 0.00000 0.00026 -0.00120 0.01190 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 185 2S -0.00001 0.00000 0.00000 0.00019 -0.00267 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 146 147 148 149 150 146 2PX 0.36895 147 2PY 0.00000 0.41337 148 2PZ 0.00000 0.00000 0.39021 149 3S 0.00000 0.00000 0.00000 0.25002 150 3PX 0.10335 0.00000 0.00000 0.00000 0.11994 151 3PY 0.00000 0.07886 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.09564 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00354 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00197 0.00000 155 4ZZ 0.00000 0.00000 0.00000 -0.00154 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00143 -0.00063 -0.00090 0.00070 -0.00061 160 2S 0.02090 0.00939 0.01263 0.00575 0.01222 161 2PX -0.00059 0.01795 0.03910 0.00747 0.00369 162 2PY 0.01830 -0.00035 0.00748 0.01241 0.00806 163 2PZ 0.03412 0.00936 0.00059 0.00721 0.01434 164 3S 0.02142 0.00593 0.01307 -0.01470 0.01145 165 3PX 0.00244 0.00818 0.02057 -0.00314 0.01827 166 3PY 0.00703 -0.00074 0.00274 0.00543 0.00361 167 3PZ 0.01526 0.00377 0.00259 0.00232 0.01265 168 4XX -0.00099 0.00080 0.00132 0.00122 -0.00161 169 4YY -0.00023 -0.00025 -0.00019 -0.00157 -0.00022 170 4ZZ 0.00033 0.00013 -0.00071 0.00062 0.00152 171 4XY 0.00030 -0.00003 0.00117 0.00021 0.00001 172 4XZ 0.00033 0.00096 0.00003 0.00039 -0.00002 173 4YZ 0.00117 -0.00002 0.00009 0.00021 0.00018 174 16 H 1S 0.00000 0.00000 0.00000 0.00005 -0.00005 175 2S -0.00001 0.00002 0.00041 0.00079 -0.00100 176 17 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 177 2S -0.00002 -0.00001 0.00010 0.00052 -0.00015 178 18 H 1S 0.00000 0.00000 0.00000 0.00015 0.00000 179 2S 0.00003 0.00051 0.00001 0.00219 0.00018 180 19 H 1S -0.00007 -0.00057 -0.00007 -0.00417 0.00012 181 2S -0.00091 -0.00840 -0.00152 -0.01700 0.00059 182 20 H 1S 0.02438 0.02399 0.04953 0.04347 0.00829 183 2S 0.01603 0.01551 0.03428 0.03824 0.00517 184 21 H 1S -0.00019 -0.00048 -0.00007 -0.00450 -0.00158 185 2S -0.00255 -0.00652 -0.00039 -0.01535 -0.00581 186 22 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 187 2S 0.00001 0.00001 -0.00001 0.00036 0.00036 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00011 0.00013 189 2S 0.00013 0.00000 -0.00054 -0.00080 0.00059 151 152 153 154 155 151 3PY 0.06235 152 3PZ 0.00000 0.09324 153 4XX 0.00000 0.00000 0.00092 154 4YY 0.00000 0.00000 -0.00008 0.00114 155 4ZZ 0.00000 0.00000 0.00007 -0.00007 0.00089 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00036 0.00034 -0.00003 0.00001 0.00000 160 2S 0.00250 0.00197 0.00050 -0.00046 0.00001 161 2PX 0.01212 0.01591 -0.00076 -0.00033 0.00041 162 2PY 0.00130 0.00065 0.00066 -0.00027 0.00025 163 2PZ 0.00370 0.00349 0.00099 -0.00033 -0.00055 164 3S 0.00032 0.00072 0.00112 -0.00075 -0.00045 165 3PX 0.01059 0.01513 -0.00122 0.00008 0.00087 166 3PY 0.00089 -0.00047 0.00038 -0.00056 -0.00013 167 3PZ -0.00004 0.01140 0.00142 -0.00054 -0.00080 168 4XX 0.00080 0.00174 -0.00002 -0.00003 0.00002 169 4YY -0.00043 -0.00022 -0.00004 0.00004 -0.00006 170 4ZZ -0.00031 -0.00113 0.00005 -0.00005 0.00002 171 4XY 0.00000 0.00013 -0.00003 0.00000 -0.00005 172 4XZ 0.00016 0.00002 -0.00001 -0.00005 0.00001 173 4YZ -0.00002 0.00003 0.00000 0.00000 -0.00002 174 16 H 1S 0.00005 0.00015 0.00000 0.00000 0.00000 175 2S 0.00048 0.00247 -0.00001 0.00000 -0.00001 176 17 H 1S -0.00002 0.00010 0.00000 0.00000 0.00000 177 2S -0.00030 0.00142 0.00000 0.00000 0.00000 178 18 H 1S 0.00033 0.00000 0.00000 0.00000 0.00000 179 2S 0.00392 -0.00004 0.00000 -0.00001 -0.00001 180 19 H 1S -0.00334 0.00019 0.00000 0.00002 0.00000 181 2S -0.01421 -0.00033 0.00011 -0.00017 0.00014 182 20 H 1S 0.00998 0.02194 -0.00039 -0.00082 0.00160 183 2S 0.00738 0.02136 0.00026 -0.00135 0.00255 184 21 H 1S -0.00036 -0.00043 -0.00001 0.00009 -0.00001 185 2S -0.00204 -0.00017 -0.00025 0.00097 -0.00025 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00040 -0.00009 0.00000 0.00000 0.00000 188 23 H 1S -0.00002 -0.00096 0.00000 0.00000 0.00000 189 2S -0.00011 -0.00405 0.00002 0.00000 -0.00004 156 157 158 159 160 156 4XY 0.00095 157 4XZ 0.00000 0.00067 158 4YZ 0.00000 0.00000 0.00117 159 15 C 1S -0.00009 -0.00009 -0.00007 2.05498 160 2S 0.00084 0.00096 0.00068 -0.01344 0.32634 161 2PX 0.00020 0.00031 0.00124 0.00000 0.00000 162 2PY -0.00002 0.00105 -0.00001 0.00000 0.00000 163 2PZ 0.00121 -0.00005 0.00005 0.00000 0.00000 164 3S 0.00046 0.00026 0.00036 -0.03644 0.23607 165 3PX 0.00000 -0.00001 0.00030 0.00000 0.00000 166 3PY 0.00002 0.00009 0.00001 0.00000 0.00000 167 3PZ 0.00025 0.00002 0.00004 0.00000 0.00000 168 4XX 0.00000 0.00000 -0.00007 -0.00090 -0.00921 169 4YY 0.00000 -0.00010 0.00000 -0.00145 0.00112 170 4ZZ -0.00010 0.00001 -0.00002 -0.00111 -0.00518 171 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 172 4XZ -0.00001 0.00003 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 175 2S 0.00000 0.00000 0.00000 0.00020 -0.00287 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00006 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00002 180 19 H 1S 0.00003 0.00000 0.00005 0.00000 0.00000 181 2S 0.00012 0.00000 0.00026 0.00000 0.00013 182 20 H 1S 0.00113 0.00172 0.00226 0.00000 -0.00020 183 2S 0.00027 0.00030 0.00052 0.00026 -0.00342 184 21 H 1S 0.00004 -0.00001 0.00002 -0.00196 0.03098 185 2S 0.00009 -0.00008 0.00007 -0.00121 0.01238 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00009 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 189 2S 0.00000 -0.00001 -0.00001 0.00018 -0.00332 161 162 163 164 165 161 2PX 0.35439 162 2PY 0.00000 0.41152 163 2PZ 0.00000 0.00000 0.38402 164 3S 0.00000 0.00000 0.00000 0.30043 165 3PX 0.11191 0.00000 0.00000 0.00000 0.12492 166 3PY 0.00000 0.07408 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09696 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00711 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00243 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00427 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00026 0.00000 -0.00029 -0.00230 -0.00206 175 2S -0.00585 -0.00011 -0.00246 -0.01152 -0.01244 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 177 2S 0.00001 0.00010 0.00023 0.00004 0.00006 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00020 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 181 2S 0.00023 0.00019 0.00011 0.00169 0.00167 182 20 H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 183 2S -0.00577 0.00001 -0.00551 -0.01509 -0.01064 184 21 H 1S 0.00105 0.09691 0.00071 0.04240 0.00025 185 2S 0.00024 0.06456 0.00050 0.02341 -0.00063 186 22 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 187 2S 0.00011 0.00014 0.00006 0.00041 0.00088 188 23 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 189 2S -0.00013 -0.00012 -0.00666 -0.00380 -0.00091 166 167 168 169 170 166 3PY 0.05320 167 3PZ 0.00000 0.09658 168 4XX 0.00000 0.00000 0.00149 169 4YY 0.00000 0.00000 -0.00017 0.00186 170 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00009 0.00033 0.00003 0.00000 0.00001 175 2S -0.00013 0.00543 0.00057 -0.00014 -0.00023 176 17 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 177 2S -0.00015 0.00192 0.00001 -0.00002 0.00000 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00001 0.00000 0.00000 0.00000 180 19 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 181 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 182 20 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 183 2S -0.00027 -0.00393 0.00015 -0.00035 0.00070 184 21 H 1S 0.04296 0.00018 -0.00103 0.00754 -0.00119 185 2S 0.04178 -0.00010 -0.00176 0.00684 -0.00308 186 22 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 187 2S -0.00025 -0.00009 0.00000 -0.00001 0.00001 188 23 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 189 2S 0.00030 -0.01807 -0.00008 -0.00012 0.00070 171 172 173 174 175 171 4XY 0.00042 172 4XZ 0.00000 0.00069 173 4YZ 0.00000 0.00000 0.00065 174 16 H 1S 0.00000 0.00008 0.00000 0.21593 175 2S -0.00001 0.00030 -0.00002 0.11187 0.16630 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00041 177 2S 0.00000 0.00000 -0.00001 0.00039 0.00361 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 183 2S -0.00002 0.00009 -0.00002 0.00000 -0.00019 184 21 H 1S 0.00009 0.00001 0.00008 -0.00001 -0.00039 185 2S 0.00002 0.00000 0.00001 -0.00027 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00165 187 2S 0.00000 0.00000 0.00000 -0.00165 -0.00907 188 23 H 1S 0.00000 0.00002 0.00000 -0.00052 -0.00841 189 2S 0.00000 0.00008 -0.00003 -0.00818 -0.02547 176 177 178 179 180 176 17 H 1S 0.21529 177 2S 0.11393 0.15892 178 18 H 1S 0.00000 -0.00017 0.21714 179 2S -0.00015 -0.00034 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00105 0.21693 181 2S 0.00000 -0.00005 -0.00104 -0.00589 0.11782 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00000 0.00000 -0.00014 -0.00093 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 186 22 H 1S -0.00052 -0.00817 -0.00001 -0.00027 0.00000 187 2S -0.00841 -0.02545 -0.00039 -0.00001 0.00000 188 23 H 1S -0.00005 -0.00202 0.00000 0.00000 0.00000 189 2S -0.00202 -0.00836 0.00000 -0.00011 0.00000 181 182 183 184 185 181 2S 0.17163 182 20 H 1S -0.00093 0.21693 183 2S -0.00553 0.11783 0.17165 184 21 H 1S 0.00000 -0.00001 -0.00104 0.21713 185 2S -0.00014 -0.00105 -0.00590 0.11577 0.16496 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00019 0.00000 0.00002 0.00000 -0.00015 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 189 2S 0.00000 0.00000 -0.00005 -0.00017 -0.00034 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11186 0.16626 188 23 H 1S 0.00000 0.00041 0.21529 189 2S 0.00038 0.00361 0.11394 0.15894 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.72997 4 2PY 0.53058 5 2PZ 0.72497 6 3S 0.45533 7 3PX 0.24759 8 3PY 0.09849 9 3PZ 0.23705 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70392 18 2PX 0.59315 19 2PY 0.75713 20 2PZ 0.65423 21 3S 0.49511 22 3PX 0.25387 23 3PY 0.17405 24 3PZ 0.26757 25 4XX -0.00742 26 4YY 0.00528 27 4ZZ -0.00003 28 4XY 0.01111 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70396 33 2PX 0.59320 34 2PY 0.75705 35 2PZ 0.65435 36 3S 0.49485 37 3PX 0.25387 38 3PY 0.17393 39 3PZ 0.26765 40 4XX -0.00743 41 4YY 0.00525 42 4ZZ -0.00002 43 4XY 0.01113 44 4XZ 0.01090 45 4YZ 0.01425 46 4 H 1S 0.54013 47 2S 0.30935 48 5 H 1S 0.54161 49 2S 0.31782 50 6 H 1S 0.52971 51 2S 0.30215 52 7 H 1S 0.52970 53 2S 0.30211 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93699 57 2PY 0.96368 58 2PZ 1.01223 59 3S 1.00624 60 3PX 0.52120 61 3PY 0.55968 62 3PZ 0.56866 63 4XX 0.00128 64 4YY -0.00123 65 4ZZ -0.00483 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89931 71 2PX 0.93691 72 2PY 0.96343 73 2PZ 1.01254 74 3S 1.00627 75 3PX 0.52120 76 3PY 0.55952 77 3PZ 0.56897 78 4XX 0.00129 79 4YY -0.00121 80 4ZZ -0.00485 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00695 84 10 C 1S 1.99220 85 2S 0.68131 86 2PX 0.72497 87 2PY 0.68461 88 2PZ 0.69615 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27014 92 3PZ 0.28726 93 4XX 0.00504 94 4YY -0.00216 95 4ZZ -0.00062 96 4XY 0.00717 97 4XZ 0.00968 98 4YZ 0.00761 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72500 102 2PY 0.68459 103 2PZ 0.69613 104 3S 0.58933 105 3PX 0.33283 106 3PY 0.27006 107 3PZ 0.28728 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00969 113 4YZ 0.00762 114 12 C 1S 1.99262 115 2S 0.70382 116 2PX 0.61237 117 2PY 0.72531 118 2PZ 0.68242 119 3S 0.59632 120 3PX 0.32759 121 3PY 0.24315 122 3PZ 0.25793 123 4XX -0.01514 124 4YY 0.01156 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99191 130 2S 0.70499 131 2PX 0.64897 132 2PY 0.74791 133 2PZ 0.68318 134 3S 0.50004 135 3PX 0.32191 136 3PY 0.20210 137 3PZ 0.30109 138 4XX -0.01176 139 4YY 0.00155 140 4ZZ -0.00528 141 4XY 0.00869 142 4XZ 0.00540 143 4YZ 0.00997 144 14 C 1S 1.99191 145 2S 0.70503 146 2PX 0.64890 147 2PY 0.74799 148 2PZ 0.68315 149 3S 0.50001 150 3PX 0.32206 151 3PY 0.20196 152 3PZ 0.30107 153 4XX -0.01177 154 4YY 0.00154 155 4ZZ -0.00526 156 4XY 0.00869 157 4XZ 0.00540 158 4YZ 0.00997 159 15 C 1S 1.99262 160 2S 0.70385 161 2PX 0.61232 162 2PY 0.72539 163 2PZ 0.68250 164 3S 0.59606 165 3PX 0.32779 166 3PY 0.24306 167 3PZ 0.25794 168 4XX -0.01516 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00661 173 4YZ 0.00631 174 16 H 1S 0.53198 175 2S 0.32147 176 17 H 1S 0.52953 177 2S 0.32408 178 18 H 1S 0.53359 179 2S 0.34360 180 19 H 1S 0.53307 181 2S 0.35111 182 20 H 1S 0.53307 183 2S 0.35110 184 21 H 1S 0.53358 185 2S 0.34362 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.52952 189 2S 0.32410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669039 -0.058184 -0.058167 0.366211 0.360634 0.005647 2 C -0.058184 4.923840 0.490226 0.003986 0.004881 0.381030 3 C -0.058167 0.490226 4.923584 0.003978 0.004893 -0.042174 4 H 0.366211 0.003986 0.003978 0.618357 -0.072757 0.000082 5 H 0.360634 0.004881 0.004893 -0.072757 0.665476 -0.000394 6 H 0.005647 0.381030 -0.042174 0.000082 -0.000394 0.540788 7 H 0.005651 -0.042184 0.381024 0.000081 -0.000393 -0.000191 8 O 0.255602 -0.039175 0.230707 -0.035476 -0.050924 0.002500 9 O 0.255709 0.230579 -0.039169 -0.035487 -0.050927 -0.036740 10 C -0.000448 -0.014396 -0.004076 0.000065 0.000525 0.000285 11 C -0.000444 -0.004165 -0.014441 0.000065 0.000520 0.000466 12 C 0.000260 0.109787 -0.006331 -0.000074 0.000715 -0.018683 13 C -0.000127 -0.017005 -0.022863 0.000006 -0.000062 -0.004217 14 C -0.000126 -0.022808 -0.016790 0.000006 -0.000061 0.002103 15 C 0.000262 -0.006315 0.109531 -0.000074 0.000712 0.001041 16 H -0.000292 0.000553 -0.010526 0.000259 -0.001805 -0.000050 17 H -0.000014 0.002067 0.000341 -0.000002 0.000088 -0.000059 18 H -0.000038 -0.008921 0.001103 0.000000 0.000009 -0.000384 19 H 0.000000 0.000629 -0.000075 0.000000 0.000000 0.000299 20 H 0.000000 -0.000073 0.000633 0.000000 0.000000 0.000020 21 H -0.000038 0.001096 -0.008885 0.000000 0.000009 -0.000033 22 H -0.000290 -0.010484 0.000554 0.000258 -0.001798 0.000522 23 H -0.000014 0.000341 0.002061 -0.000002 0.000088 0.000003 7 8 9 10 11 12 1 C 0.005651 0.255602 0.255709 -0.000448 -0.000444 0.000260 2 C -0.042184 -0.039175 0.230579 -0.014396 -0.004165 0.109787 3 C 0.381024 0.230707 -0.039169 -0.004076 -0.014441 -0.006331 4 H 0.000081 -0.035476 -0.035487 0.000065 0.000065 -0.000074 5 H -0.000393 -0.050924 -0.050927 0.000525 0.000520 0.000715 6 H -0.000191 0.002500 -0.036740 0.000285 0.000466 -0.018683 7 H 0.540623 -0.036727 0.002501 0.000456 0.000286 0.001040 8 O -0.036727 8.190462 -0.042482 -0.004502 0.000323 -0.000390 9 O 0.002501 -0.042482 8.190674 0.000317 -0.004490 -0.010807 10 C 0.000456 -0.004502 0.000317 5.060543 0.333673 -0.033017 11 C 0.000286 0.000323 -0.004490 0.333673 5.060597 0.374443 12 C 0.001040 -0.000390 -0.010807 -0.033017 0.374443 4.999417 13 C 0.002110 0.000475 0.000583 -0.031227 -0.023505 0.553236 14 C -0.004212 0.000577 0.000473 -0.023533 -0.031233 -0.043920 15 C -0.018578 -0.010786 -0.000387 0.374516 -0.033031 -0.022709 16 H 0.000522 0.013092 0.000124 0.352734 -0.027668 0.001384 17 H 0.000003 -0.000028 0.000029 -0.034051 0.375813 -0.039431 18 H -0.000034 -0.000011 0.000524 0.005215 -0.051194 0.361909 19 H 0.000020 0.000001 -0.000014 -0.000155 0.005697 -0.052129 20 H 0.000297 -0.000014 0.000001 0.005699 -0.000156 0.006078 21 H -0.000376 0.000523 -0.000011 -0.051205 0.005215 0.000136 22 H -0.000050 0.000123 0.013061 -0.027678 0.352762 -0.033814 23 H -0.000059 0.000029 -0.000028 0.375833 -0.034071 0.002390 13 14 15 16 17 18 1 C -0.000127 -0.000126 0.000262 -0.000292 -0.000014 -0.000038 2 C -0.017005 -0.022808 -0.006315 0.000553 0.002067 -0.008921 3 C -0.022863 -0.016790 0.109531 -0.010526 0.000341 0.001103 4 H 0.000006 0.000006 -0.000074 0.000259 -0.000002 0.000000 5 H -0.000062 -0.000061 0.000712 -0.001805 0.000088 0.000009 6 H -0.004217 0.002103 0.001041 -0.000050 -0.000059 -0.000384 7 H 0.002110 -0.004212 -0.018578 0.000522 0.000003 -0.000034 8 O 0.000475 0.000577 -0.010786 0.013092 -0.000028 -0.000011 9 O 0.000583 0.000473 -0.000387 0.000124 0.000029 0.000524 10 C -0.031227 -0.023533 0.374516 0.352734 -0.034051 0.005215 11 C -0.023505 -0.031233 -0.033031 -0.027668 0.375813 -0.051194 12 C 0.553236 -0.043920 -0.022709 0.001384 -0.039431 0.361909 13 C 4.906585 0.509928 -0.043972 0.001075 -0.005873 -0.042418 14 C 0.509928 4.905900 0.553596 0.003488 0.001692 0.007381 15 C -0.043972 0.553596 4.999124 -0.033809 0.002378 0.000138 16 H 0.001075 0.003488 -0.033809 0.605961 0.004407 -0.000156 17 H -0.005873 0.001692 0.002378 0.004407 0.602082 -0.000657 18 H -0.042418 0.007381 0.000138 -0.000156 -0.000657 0.613636 19 H 0.367140 -0.051737 0.006076 0.000017 -0.000050 -0.007993 20 H -0.051764 0.367123 -0.052125 -0.000199 -0.000001 -0.000145 21 H 0.007378 -0.042415 0.361917 -0.000665 -0.000112 -0.000004 22 H 0.003497 0.001072 0.001393 -0.012410 -0.042558 -0.000667 23 H 0.001684 -0.005855 -0.039441 -0.042583 -0.012448 -0.000112 19 20 21 22 23 1 C 0.000000 0.000000 -0.000038 -0.000290 -0.000014 2 C 0.000629 -0.000073 0.001096 -0.010484 0.000341 3 C -0.000075 0.000633 -0.008885 0.000554 0.002061 4 H 0.000000 0.000000 0.000000 0.000258 -0.000002 5 H 0.000000 0.000000 0.000009 -0.001798 0.000088 6 H 0.000299 0.000020 -0.000033 0.000522 0.000003 7 H 0.000020 0.000297 -0.000376 -0.000050 -0.000059 8 O 0.000001 -0.000014 0.000523 0.000123 0.000029 9 O -0.000014 0.000001 -0.000011 0.013061 -0.000028 10 C -0.000155 0.005699 -0.051205 -0.027678 0.375833 11 C 0.005697 -0.000156 0.005215 0.352762 -0.034071 12 C -0.052129 0.006078 0.000136 -0.033814 0.002390 13 C 0.367140 -0.051764 0.007378 0.003497 0.001684 14 C -0.051737 0.367123 -0.042415 0.001072 -0.005855 15 C 0.006076 -0.052125 0.361917 0.001393 -0.039441 16 H 0.000017 -0.000199 -0.000665 -0.012410 -0.042583 17 H -0.000050 -0.000001 -0.000112 -0.042558 -0.012448 18 H -0.007993 -0.000145 -0.000004 -0.000667 -0.000112 19 H 0.624206 -0.007408 -0.000145 -0.000199 -0.000001 20 H -0.007408 0.624234 -0.007996 0.000017 -0.000050 21 H -0.000145 -0.007996 0.613632 -0.000156 -0.000656 22 H -0.000199 0.000017 -0.000156 0.605915 0.004403 23 H -0.000001 -0.000050 -0.000656 0.004403 0.602112 Mulliken charges: 1 1 C 0.199167 2 C 0.074694 3 C 0.074863 4 H 0.150518 5 H 0.140572 6 H 0.168140 7 H 0.168188 8 O -0.473898 9 O -0.474035 10 C -0.285574 11 C -0.285465 12 C -0.149487 13 C -0.110664 14 C -0.110648 15 C -0.149457 16 H 0.146546 17 H 0.146384 18 H 0.122817 19 H 0.115821 20 H 0.115830 21 H 0.122792 22 H 0.146523 23 H 0.146373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490257 2 C 0.242834 3 C 0.243051 8 O -0.473898 9 O -0.474035 10 C 0.007346 11 C 0.007443 12 C -0.026670 13 C 0.005157 14 C 0.005182 15 C -0.026665 Electronic spatial extent (au): = 1462.9121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0607 YY= -66.2576 ZZ= -61.0978 XY= -0.0028 XZ= 2.5912 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7856 ZZ= 3.3743 XY= -0.0028 XZ= 2.5912 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3377 YYY= 0.0089 ZZZ= -4.5878 XYY= -4.5856 XXY= -0.0139 XXZ= 2.3230 XZZ= 4.2933 YZZ= -0.0049 YYZ= -4.6297 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3971 YYYY= -454.0224 ZZZZ= -400.8085 XXXY= -0.0329 XXXZ= 25.2351 YYYX= 0.0022 YYYZ= -0.0028 ZZZX= -1.4159 ZZZY= 0.0203 XXYY= -270.3163 XXZZ= -230.4642 YYZZ= -137.0174 XXYZ= -0.0203 YYXZ= 2.4748 ZZXY= 0.0054 N-N= 6.505288994176D+02 E-N=-2.466026406569D+03 KE= 4.958566951205D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176874 29.026248 2 O -19.176790 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186445 15.888581 7 O -10.186401 15.885933 8 O -10.180368 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876098 11 O -10.168859 15.885779 12 O -1.107166 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400526 15 O -0.765909 1.721694 16 O -0.733693 1.473748 17 O -0.728676 1.513930 18 O -0.643758 1.895225 19 O -0.614530 1.756574 20 O -0.603985 1.457174 21 O -0.584674 1.408520 22 O -0.532371 1.336105 23 O -0.511528 1.178853 24 O -0.494177 0.996015 25 O -0.470195 1.352498 26 O -0.446715 1.573900 27 O -0.443552 1.142352 28 O -0.441057 1.574352 29 O -0.405579 1.357448 30 O -0.397902 1.212971 31 O -0.389632 1.719239 32 O -0.384145 1.292247 33 O -0.373276 1.574755 34 O -0.355256 2.367225 35 O -0.348812 1.413609 36 O -0.328582 1.796802 37 O -0.319425 1.469982 38 O -0.317077 1.391315 39 O -0.286256 1.368488 40 O -0.198003 1.279582 41 O -0.185595 1.798709 42 V -0.006984 1.479553 43 V 0.010187 1.673680 44 V 0.083777 0.939946 45 V 0.112321 0.984369 46 V 0.119130 1.770338 47 V 0.122480 1.842258 48 V 0.123162 1.000579 49 V 0.135171 1.073486 50 V 0.144248 1.535403 51 V 0.145258 1.041245 52 V 0.163938 1.653301 53 V 0.171446 1.388484 54 V 0.177646 1.367717 55 V 0.192701 1.270983 56 V 0.197764 2.353167 57 V 0.203003 1.219662 58 V 0.228845 1.314913 59 V 0.236117 1.143503 60 V 0.242708 1.412218 61 V 0.249120 1.439821 62 V 0.304392 1.683466 63 V 0.313626 1.479590 64 V 0.326620 1.752156 65 V 0.370134 2.525741 66 V 0.432160 1.929596 67 V 0.473977 1.814286 68 V 0.477968 1.842630 69 V 0.491398 1.615939 70 V 0.508290 2.036169 71 V 0.523166 2.095738 72 V 0.546525 2.522294 73 V 0.547875 1.756231 74 V 0.548670 2.108265 75 V 0.568901 2.371435 76 V 0.579349 2.171828 77 V 0.607436 2.323775 78 V 0.613357 1.950970 79 V 0.618231 1.942512 80 V 0.636311 2.358935 81 V 0.663093 2.521652 82 V 0.678634 2.531995 83 V 0.712837 2.399546 84 V 0.722932 2.418546 85 V 0.740945 2.512553 86 V 0.751906 2.579642 87 V 0.775356 2.174170 88 V 0.795757 2.393663 89 V 0.798768 2.614787 90 V 0.810679 2.533395 91 V 0.828476 2.500819 92 V 0.842047 2.285595 93 V 0.854433 2.766089 94 V 0.864511 2.706374 95 V 0.880610 2.597147 96 V 0.884456 2.489905 97 V 0.885201 2.710108 98 V 0.887091 2.868270 99 V 0.898058 2.577304 100 V 0.913819 2.700631 101 V 0.937170 2.656059 102 V 0.940292 2.589340 103 V 0.951223 2.714885 104 V 1.007941 2.256273 105 V 1.014400 2.335826 106 V 1.022973 2.836227 107 V 1.027215 2.465420 108 V 1.092064 3.076145 109 V 1.099190 2.654734 110 V 1.114149 2.822996 111 V 1.149196 2.615991 112 V 1.151830 2.999903 113 V 1.189419 2.470838 114 V 1.204056 2.548073 115 V 1.251288 2.394806 116 V 1.264412 2.522653 117 V 1.367264 2.620225 118 V 1.370429 2.851718 119 V 1.398330 2.557532 120 V 1.427119 2.655577 121 V 1.432157 2.569742 122 V 1.438582 2.643541 123 V 1.475732 2.604509 124 V 1.492050 2.727396 125 V 1.526430 2.731792 126 V 1.585294 2.729149 127 V 1.639978 2.848185 128 V 1.661070 2.867780 129 V 1.720430 2.847729 130 V 1.723418 2.956003 131 V 1.758449 2.890025 132 V 1.770892 3.084060 133 V 1.794195 3.089677 134 V 1.860004 3.080330 135 V 1.877766 3.223110 136 V 1.885335 3.369048 137 V 1.908418 3.243841 138 V 1.935593 3.247679 139 V 1.958248 3.419639 140 V 1.976510 3.549564 141 V 1.978368 3.699686 142 V 1.981026 3.551166 143 V 2.000548 3.502621 144 V 2.019374 3.666180 145 V 2.041560 3.521424 146 V 2.088884 3.490908 147 V 2.120238 3.689723 148 V 2.140800 3.517724 149 V 2.160262 3.640867 150 V 2.230083 3.505894 151 V 2.254873 3.549588 152 V 2.262043 3.557656 153 V 2.279840 3.600131 154 V 2.291950 3.680098 155 V 2.309565 3.817511 156 V 2.318537 3.601926 157 V 2.371176 3.779123 158 V 2.401507 3.844961 159 V 2.434365 3.875147 160 V 2.448093 3.771407 161 V 2.451442 3.854182 162 V 2.484074 3.927507 163 V 2.522286 3.909409 164 V 2.545394 4.007173 165 V 2.598895 4.362563 166 V 2.627398 4.427839 167 V 2.645173 4.262164 168 V 2.675696 4.223218 169 V 2.692957 4.304559 170 V 2.694420 4.369004 171 V 2.736156 4.291628 172 V 2.765949 4.303105 173 V 2.803872 4.577586 174 V 2.866859 4.485898 175 V 2.879928 4.651868 176 V 2.944565 4.768112 177 V 3.105783 4.916603 178 V 3.131184 4.838722 179 V 4.006250 10.862553 180 V 4.105738 10.794548 181 V 4.127668 10.147715 182 V 4.252015 10.394800 183 V 4.268096 10.250044 184 V 4.362049 10.479288 185 V 4.370186 10.258826 186 V 4.448557 10.340488 187 V 4.489352 10.367763 188 V 4.649642 10.705338 189 V 4.874500 11.552502 Total kinetic energy from orbitals= 4.958566951206D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\30-Nov-201 6\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity p op=full gfprint integral=grid=ultrafine\\Title Card Required\\0,1\C,2. 4317311733,-0.0000026957,0.3346292703\C,0.7395297491,0.6951525148,-0.9 97786651\C,0.7400624268,-0.6940640422,-0.9986970487\H,3.5083985558,0.0 000868439,0.1192177265\H,2.2646852567,-0.0006192364,1.4205147103\H,0.4 601552668,1.345288375,-1.8100938035\H,0.4595023243,-1.3439261822,-1.81 0742396\O,1.8231903903,-1.1477232582,-0.2497938313\O,1.8230978161,1.14 81431186,-0.2486689747\C,-0.7293916185,-0.7798371509,1.4403048962\C,-0 .7293410309,0.778340549,1.4408619553\C,-1.1754073591,1.3643239337,0.11 67073223\C,-2.1182312067,0.7043013767,-0.6567991888\C,-2.1185884199,-0 .703454105,-0.6572150291\C,-1.1767912378,-1.3647264619,0.116230256\H,0 .2536624588,-1.1844252916,1.7051955661\H,-1.419199836,1.1409164932,2.2 155675305\H,-1.0730382338,2.4445391214,0.0232271136\H,-2.6836537187,1. 2451980346,-1.4131781259\H,-2.6843042228,-1.2435793428,-1.4139444931\H ,-1.0745862107,-2.4448464478,0.0215721838\H,0.253455939,1.182634194,1. 7070488441\H,-1.4183972621,-1.1429023401,2.215566167\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-500.4886689\RMSD=3.419e-09\RMSF=1.311e-05\Dipol e=0.1112818,-0.000377,-0.1024281\Quadrupole=-1.0463478,-1.3275487,2.37 38965,-0.001338,2.0471004,-0.0010013\PG=C01 [X(C9H12O2)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 1 hours 2 minutes 18.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 30 18:09:58 2016. 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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4317311733,-0.0000026957,0.3346292703 C,0,0.7395297491,0.6951525148,-0.997786651 C,0,0.7400624268,-0.6940640422,-0.9986970487 H,0,3.5083985558,0.0000868439,0.1192177265 H,0,2.2646852567,-0.0006192364,1.4205147103 H,0,0.4601552668,1.345288375,-1.8100938035 H,0,0.4595023243,-1.3439261822,-1.810742396 O,0,1.8231903903,-1.1477232582,-0.2497938313 O,0,1.8230978161,1.1481431186,-0.2486689747 C,0,-0.7293916185,-0.7798371509,1.4403048962 C,0,-0.7293410309,0.778340549,1.4408619553 C,0,-1.1754073591,1.3643239337,0.1167073223 C,0,-2.1182312067,0.7043013767,-0.6567991888 C,0,-2.1185884199,-0.703454105,-0.6572150291 C,0,-1.1767912378,-1.3647264619,0.116230256 H,0,0.2536624588,-1.1844252916,1.7051955661 H,0,-1.419199836,1.1409164932,2.2155675305 H,0,-1.0730382338,2.4445391214,0.0232271136 H,0,-2.6836537187,1.2451980346,-1.4131781259 H,0,-2.6843042228,-1.2435793428,-1.4139444931 H,0,-1.0745862107,-2.4448464478,0.0215721838 H,0,0.253455939,1.182634194,1.7070488441 H,0,-1.4183972621,-1.1429023401,2.215566167 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4245 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.393 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.3145 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0772 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3167 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.3509 calculate D2E/DX2 analytically ! ! R13 R(5,22) 2.351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(10,23) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5152 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3867 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4078 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0883 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3865 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0883 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 110.0594 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7842 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7906 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 109.8827 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 109.8908 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3917 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 127.0917 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9802 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 106.8433 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 114.2653 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 88.5125 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 106.8942 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 127.1323 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.0061 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 106.7895 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 114.2912 calculate D2E/DX2 analytically ! ! A17 A(7,3,15) 88.4327 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 106.8809 calculate D2E/DX2 analytically ! ! A19 A(1,5,16) 104.4795 calculate D2E/DX2 analytically ! ! A20 A(1,5,22) 104.4922 calculate D2E/DX2 analytically ! ! A21 A(16,5,22) 60.454 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8814 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8861 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 112.7288 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 111.6652 calculate D2E/DX2 analytically ! ! A26 A(11,10,23) 109.2784 calculate D2E/DX2 analytically ! ! A27 A(15,10,16) 109.4943 calculate D2E/DX2 analytically ! ! A28 A(15,10,23) 107.6893 calculate D2E/DX2 analytically ! ! A29 A(16,10,23) 105.6654 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 112.7321 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 109.2798 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 111.6634 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 107.6795 calculate D2E/DX2 analytically ! ! A34 A(12,11,22) 109.495 calculate D2E/DX2 analytically ! ! A35 A(17,11,22) 105.6714 calculate D2E/DX2 analytically ! ! A36 A(2,12,11) 93.7515 calculate D2E/DX2 analytically ! ! A37 A(2,12,13) 98.9936 calculate D2E/DX2 analytically ! ! A38 A(2,12,18) 99.6523 calculate D2E/DX2 analytically ! ! A39 A(11,12,13) 120.2371 calculate D2E/DX2 analytically ! ! A40 A(11,12,18) 115.5272 calculate D2E/DX2 analytically ! ! A41 A(13,12,18) 119.218 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 118.4449 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 120.2898 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 119.7804 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.4627 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 119.7777 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 120.2819 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 93.698 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 98.9451 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 99.6502 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.263 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 115.5389 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 119.2267 calculate D2E/DX2 analytically ! ! A54 A(5,16,10) 123.5279 calculate D2E/DX2 analytically ! ! A55 A(5,22,11) 123.5107 calculate D2E/DX2 analytically ! ! D1 D(4,1,5,16) -148.6655 calculate D2E/DX2 analytically ! ! D2 D(4,1,5,22) 148.6757 calculate D2E/DX2 analytically ! ! D3 D(8,1,5,16) -27.6525 calculate D2E/DX2 analytically ! ! D4 D(8,1,5,22) -90.3112 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,16) 90.3082 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,22) 27.6494 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) -128.356 calculate D2E/DX2 analytically ! ! D8 D(5,1,8,3) 110.4656 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0332 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) 128.3721 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,2) -110.4401 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0535 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) -0.1304 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 143.6305 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,15) -101.2361 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,7) -143.7278 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0331 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) 115.1665 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) 101.108 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) -115.1311 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0023 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6747 calculate D2E/DX2 analytically ! ! D23 D(6,2,9,1) -154.3922 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) 109.4566 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) 64.8926 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) -56.5282 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) -178.4138 calculate D2E/DX2 analytically ! ! D28 D(6,2,12,11) -166.6102 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,13) 71.9689 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,18) -49.9167 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) -51.6647 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) -173.0855 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) 65.0289 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6218 calculate D2E/DX2 analytically ! ! D35 D(7,3,8,1) 154.4856 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) -109.4525 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) -64.9089 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) 56.5182 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) 178.3979 calculate D2E/DX2 analytically ! ! D40 D(7,3,15,10) 166.591 calculate D2E/DX2 analytically ! ! D41 D(7,3,15,14) -71.982 calculate D2E/DX2 analytically ! ! D42 D(7,3,15,21) 49.8977 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) 51.6454 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) 173.0725 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) -65.0478 calculate D2E/DX2 analytically ! ! D46 D(1,5,16,10) -72.6381 calculate D2E/DX2 analytically ! ! D47 D(22,5,16,10) 26.0303 calculate D2E/DX2 analytically ! ! D48 D(1,5,22,11) 72.5775 calculate D2E/DX2 analytically ! ! D49 D(16,5,22,11) -26.0693 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0569 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 119.6385 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,22) -123.819 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,12) 123.7033 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,17) -116.6014 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,22) -0.0589 calculate D2E/DX2 analytically ! ! D56 D(23,10,11,12) -119.7614 calculate D2E/DX2 analytically ! ! D57 D(23,10,11,17) -0.0661 calculate D2E/DX2 analytically ! ! D58 D(23,10,11,22) 116.4764 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,3) 70.0358 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,14) -32.5622 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,21) 172.5719 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,3) -54.9168 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) -157.5148 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,21) 47.6193 calculate D2E/DX2 analytically ! ! D65 D(23,10,15,3) -169.3455 calculate D2E/DX2 analytically ! ! D66 D(23,10,15,14) 88.0565 calculate D2E/DX2 analytically ! ! D67 D(23,10,15,21) -66.8094 calculate D2E/DX2 analytically ! ! D68 D(11,10,16,5) -24.0528 calculate D2E/DX2 analytically ! ! D69 D(15,10,16,5) 101.5137 calculate D2E/DX2 analytically ! ! D70 D(23,10,16,5) -142.7619 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,2) -70.015 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,13) 32.6676 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,18) -172.5784 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,2) 169.3691 calculate D2E/DX2 analytically ! ! D75 D(17,11,12,13) -87.9483 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,18) 66.8057 calculate D2E/DX2 analytically ! ! D77 D(22,11,12,2) 54.9383 calculate D2E/DX2 analytically ! ! D78 D(22,11,12,13) 157.6208 calculate D2E/DX2 analytically ! ! D79 D(22,11,12,18) -47.6251 calculate D2E/DX2 analytically ! ! D80 D(10,11,22,5) 24.1413 calculate D2E/DX2 analytically ! ! D81 D(12,11,22,5) -101.4287 calculate D2E/DX2 analytically ! ! D82 D(17,11,22,5) 142.8548 calculate D2E/DX2 analytically ! ! D83 D(2,12,13,14) 65.2557 calculate D2E/DX2 analytically ! ! D84 D(2,12,13,19) -100.8158 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,14) -34.4698 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,19) 159.4588 calculate D2E/DX2 analytically ! ! D87 D(18,12,13,14) 171.6963 calculate D2E/DX2 analytically ! ! D88 D(18,12,13,19) 5.6249 calculate D2E/DX2 analytically ! ! D89 D(12,13,14,15) 0.0326 calculate D2E/DX2 analytically ! ! D90 D(12,13,14,20) -166.1441 calculate D2E/DX2 analytically ! ! D91 D(19,13,14,15) 166.1768 calculate D2E/DX2 analytically ! ! D92 D(19,13,14,20) 0.0002 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,3) -65.2441 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,10) 34.3946 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,21) -171.6546 calculate D2E/DX2 analytically ! ! D96 D(20,14,15,3) 100.8606 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) -159.5007 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) -5.5499 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 2.431731 -0.000003 0.334629 2 6 0 0.739530 0.695153 -0.997787 3 6 0 0.740062 -0.694064 -0.998697 4 1 0 3.508399 0.000087 0.119218 5 1 0 2.264685 -0.000619 1.420515 6 1 0 0.460155 1.345288 -1.810094 7 1 0 0.459502 -1.343926 -1.810742 8 8 0 1.823190 -1.147723 -0.249794 9 8 0 1.823098 1.148143 -0.248669 10 6 0 -0.729392 -0.779837 1.440305 11 6 0 -0.729341 0.778341 1.440862 12 6 0 -1.175407 1.364324 0.116707 13 6 0 -2.118231 0.704301 -0.656799 14 6 0 -2.118588 -0.703454 -0.657215 15 6 0 -1.176791 -1.364726 0.116230 16 1 0 0.253662 -1.184425 1.705196 17 1 0 -1.419200 1.140916 2.215568 18 1 0 -1.073038 2.444539 0.023227 19 1 0 -2.683654 1.245198 -1.413178 20 1 0 -2.684304 -1.243579 -1.413944 21 1 0 -1.074586 -2.444846 0.021572 22 1 0 0.253456 1.182634 1.707049 23 1 0 -1.418397 -1.142902 2.215566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263210 0.000000 3 C 2.263012 1.389217 0.000000 4 H 1.098005 3.065526 3.065169 0.000000 5 H 1.098659 2.942512 2.942435 1.800055 0.000000 6 H 3.208856 1.077297 2.212616 3.850143 3.937592 7 H 3.209118 2.212951 1.077243 3.850569 3.937535 8 O 1.424477 2.264951 1.392777 2.072092 2.073812 9 O 1.424398 1.393017 2.264781 2.072103 2.073844 10 C 3.438511 3.205872 2.848751 4.506930 3.093876 11 C 3.438306 2.848071 3.206021 4.506757 3.093766 12 C 3.862684 2.314492 3.024915 4.878441 3.923929 13 C 4.709685 2.878047 3.200338 5.723380 4.901235 14 C 4.709990 3.200145 2.878990 5.723705 4.901431 15 C 3.864143 3.025958 2.316717 4.879931 3.925010 16 H 2.832895 3.327911 2.790712 3.809423 2.350883 17 H 4.435008 3.896725 4.284981 5.475162 3.937794 18 H 4.284409 2.718129 3.765965 5.193662 4.367105 19 H 5.547298 3.491888 3.956560 6.499235 5.836774 20 H 5.547775 3.956578 3.492948 6.499758 5.837089 21 H 4.285969 3.766922 2.720136 5.195285 4.368297 22 H 2.833205 2.791065 3.328640 3.809761 2.351007 23 H 4.434820 4.284942 3.897678 5.474890 3.937260 6 7 8 9 10 6 H 0.000000 7 H 2.689215 0.000000 8 O 3.241529 2.081995 0.000000 9 O 2.081952 3.241894 2.295867 0.000000 10 C 4.061560 3.507274 3.083415 3.617312 0.000000 11 C 3.507855 4.060824 3.617106 3.083215 1.558178 12 C 2.527447 3.704404 3.928905 3.028410 2.558958 13 C 2.896382 3.488772 4.373837 3.987184 2.920512 14 C 3.489469 2.896098 3.987604 4.374038 2.517001 15 C 3.706008 2.528065 3.030009 3.930267 1.515069 16 H 4.335822 3.525568 2.507339 3.423681 1.095561 17 H 4.447437 5.090691 4.672149 4.072470 2.183154 18 H 2.630608 4.479352 4.622448 3.184678 3.538758 19 H 3.170346 4.091583 5.233658 4.655782 4.007777 20 H 4.092285 3.170337 4.656387 5.234012 3.490484 21 H 4.480575 2.631127 3.186421 4.623762 2.214547 22 H 3.526964 4.335991 3.424013 2.507947 2.210981 23 H 5.091757 4.447255 4.072581 4.672112 1.098897 11 12 13 14 15 11 C 0.000000 12 C 1.515169 0.000000 13 C 2.516879 1.386672 0.000000 14 C 2.920214 2.400886 1.407756 0.000000 15 C 2.558827 2.729051 2.400991 1.386535 0.000000 16 H 2.211022 3.325907 3.843460 3.382291 2.145581 17 H 1.098879 2.124749 2.988272 3.484785 3.277839 18 H 2.214505 1.089074 2.140862 3.386154 3.811813 19 H 3.490392 2.151638 1.088293 2.165185 3.379561 20 H 4.007488 3.379471 2.165167 1.088306 2.151443 21 H 3.538716 3.811692 3.386224 2.140827 1.089066 22 H 1.095536 2.145658 3.382526 3.843653 3.326463 23 H 2.183149 3.278786 3.486031 2.989357 2.124804 16 17 18 19 20 16 H 0.000000 17 H 2.909667 0.000000 18 H 4.214088 2.574027 0.000000 19 H 4.924952 3.844153 2.468960 0.000000 20 H 4.285345 4.523236 4.273624 2.488778 0.000000 21 H 2.487467 4.217828 4.889386 4.273644 2.468794 22 H 2.367060 1.748745 2.487418 4.285597 4.925195 23 H 1.748710 2.283819 4.218455 4.524564 3.845257 21 22 23 21 H 0.000000 22 H 4.214634 0.000000 23 H 2.574272 2.908918 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 2.404310 -0.000616 0.418547 2 6 0 0.758371 0.695382 -0.970189 3 6 0 0.758689 -0.693835 -0.971634 4 1 0 3.487661 -0.000646 0.239757 5 1 0 2.200550 -0.001626 1.498146 6 1 0 0.506807 1.345888 -1.791241 7 1 0 0.505703 -1.343325 -1.792982 8 8 0 1.815728 -1.147992 -0.186625 9 8 0 1.816002 1.147873 -0.184591 10 6 0 -0.792614 -0.780285 1.416120 11 6 0 -0.792308 0.777893 1.417298 12 6 0 -1.193128 1.364479 0.079017 13 6 0 -2.109305 0.704938 -0.726268 14 6 0 -2.109896 -0.702817 -0.727256 15 6 0 -1.194976 -1.364570 0.077407 16 1 0 0.180824 -1.185163 1.714021 17 1 0 -1.507968 1.140296 2.168317 18 1 0 -1.087459 2.444712 -0.010510 19 1 0 -2.648667 1.246238 -1.501164 20 1 0 -2.649730 -1.242538 -1.502942 21 1 0 -1.089811 -2.444673 -0.014162 22 1 0 0.180972 1.181896 1.716808 23 1 0 -1.507568 -1.143523 2.167434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100693 1.0127098 0.9486509 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543487196655 -0.001164392488 0.790939683652 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 4.543487196655 -0.001164392488 0.790939683652 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 4.543487196655 -0.001164392488 0.790939683652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543487196655 -0.001164392488 0.790939683652 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433112593606 1.314080715323 -1.833392214527 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 1.433112593606 1.314080715323 -1.833392214527 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 1.433112593606 1.314080715323 -1.833392214527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433112593606 1.314080715323 -1.833392214527 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433714602249 -1.311157385103 -1.836122094367 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 1.433714602249 -1.311157385103 -1.836122094367 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 1.433714602249 -1.311157385103 -1.836122094367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433714602249 -1.311157385103 -1.836122094367 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.590723422148 -0.001221301420 0.453075132149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.590723422148 -0.001221301420 0.453075132149 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 4.158436517037 -0.003073451107 2.831085015840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 4.158436517037 -0.003073451107 2.831085015840 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.957726818423 2.543360650729 -3.384955519752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.957726818423 2.543360650729 -3.384955519752 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.955640192154 -2.538517179853 -3.388244396702 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.955640192154 -2.538517179853 -3.388244396702 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431228368998 -2.169391205842 -0.352670622486 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 O8 Shell 22 SP 3 bf 55 - 58 3.431228368998 -2.169391205842 -0.352670622486 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 O8 Shell 23 SP 1 bf 59 - 62 3.431228368998 -2.169391205842 -0.352670622486 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431228368998 -2.169391205842 -0.352670622486 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431745562783 2.169166273923 -0.348825780214 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 O9 Shell 26 SP 3 bf 70 - 73 3.431745562783 2.169166273923 -0.348825780214 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 O9 Shell 27 SP 1 bf 74 - 77 3.431745562783 2.169166273923 -0.348825780214 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431745562783 2.169166273923 -0.348825780214 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.497824006656 -1.474524209997 2.676078105540 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 C10 Shell 30 SP 3 bf 85 - 88 -1.497824006656 -1.474524209997 2.676078105540 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 C10 Shell 31 SP 1 bf 89 - 92 -1.497824006656 -1.474524209997 2.676078105540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.497824006656 -1.474524209997 2.676078105540 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497245570478 1.470004200117 2.678305065901 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 C11 Shell 34 SP 3 bf 100 - 103 -1.497245570478 1.470004200117 2.678305065901 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 C11 Shell 35 SP 1 bf 104 - 107 -1.497245570478 1.470004200117 2.678305065901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497245570478 1.470004200117 2.678305065901 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.254685088790 2.578492107534 0.149319828550 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 38 SP 3 bf 115 - 118 -2.254685088790 2.578492107534 0.149319828550 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 39 SP 1 bf 119 - 122 -2.254685088790 2.578492107534 0.149319828550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.254685088790 2.578492107534 0.149319828550 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.986009465956 1.332140544712 -1.372448073638 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 C13 Shell 42 SP 3 bf 130 - 133 -3.986009465956 1.332140544712 -1.372448073638 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 C13 Shell 43 SP 1 bf 134 - 137 -3.986009465956 1.332140544712 -1.372448073638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.986009465956 1.332140544712 -1.372448073638 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.987125991755 -1.328131090065 -1.374314857920 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 C14 Shell 46 SP 3 bf 145 - 148 -3.987125991755 -1.328131090065 -1.374314857920 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 C14 Shell 47 SP 1 bf 149 - 152 -3.987125991755 -1.328131090065 -1.374314857920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.987125991755 -1.328131090065 -1.374314857920 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.258176436213 -2.578664406100 0.146278126235 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 50 SP 3 bf 160 - 163 -2.258176436213 -2.578664406100 0.146278126235 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 51 SP 1 bf 164 - 167 -2.258176436213 -2.578664406100 0.146278126235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.258176436213 -2.578664406100 0.146278126235 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.341707963129 -2.239633036469 3.239030425857 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.341707963129 -2.239633036469 3.239030425857 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -2.849646817349 2.154846970010 4.097525914173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -2.849646817349 2.154846970010 4.097525914173 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -2.054998892499 4.619835319388 -0.019860719865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -2.054998892499 4.619835319388 -0.019860719865 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -5.005256069866 2.355049361998 -2.836789205495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -5.005256069866 2.355049361998 -2.836789205495 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -5.007263838633 -2.348057041493 -2.840149646169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -5.007263838633 -2.348057041493 -2.840149646169 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.059443693446 -4.619761710412 -0.026761908140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.059443693446 -4.619761710412 -0.026761908140 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.341986986356 2.233459410251 3.244297226607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.341986986356 2.233459410251 3.244297226607 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848891037670 -2.160945039863 4.095857486535 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.848891037670 -2.160945039863 4.095857486535 0.1612777588D+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 650.5288994176 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.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) = -500.488668930 A.U. after 1 cycles NFock= 1 Conv=0.26D-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= 1.78D+02 8.75D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.24D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.04D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 3 2PX -0.00011 -0.00012 -0.00077 -0.00008 0.00000 4 2PY -0.00031 0.00029 0.00000 0.00000 -0.00008 5 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 6 3S -0.00197 -0.00207 -0.01350 0.00274 0.00003 7 3PX 0.00029 0.00031 0.00060 -0.00136 -0.00001 8 3PY 0.00082 -0.00079 0.00000 0.00000 -0.00025 9 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 10 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 11 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 12 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 13 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 14 4XZ 0.00007 0.00007 0.00006 0.00025 0.00000 15 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.69516 0.70917 17 2S 0.00005 0.00031 -0.00038 0.03425 0.03594 18 2PX -0.00005 0.00026 0.00006 0.00040 0.00036 19 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 20 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 21 3S 0.00033 -0.00223 0.00089 -0.00698 -0.01907 22 3PX 0.00042 -0.00102 0.00066 0.00005 -0.00024 23 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 24 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 25 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00617 26 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 27 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00611 28 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 29 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 30 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00012 0.70883 -0.69550 32 2S 0.00030 0.00007 -0.00038 0.03495 -0.03527 33 2PX 0.00026 -0.00004 0.00006 0.00041 -0.00036 34 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 35 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 36 3S -0.00225 0.00022 0.00089 -0.00733 0.01892 37 3PX -0.00104 0.00037 0.00066 0.00005 0.00024 38 3PY 0.00064 0.00007 0.00057 0.00043 0.00481 39 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 40 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 41 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 42 4ZZ 0.00006 -0.00003 -0.00003 -0.00641 0.00598 43 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 44 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 45 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 46 4 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 47 2S 0.00009 0.00010 0.00240 0.00015 0.00000 48 5 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 49 2S 0.00012 0.00012 0.00276 -0.00005 0.00000 50 6 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 51 2S 0.00011 0.00004 0.00039 0.00139 0.00072 52 7 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 53 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 54 8 O 1S 0.99242 0.02367 -0.00007 -0.00003 0.00014 55 2S 0.02572 0.00068 0.00001 0.00009 0.00035 56 2PX -0.00026 -0.00001 -0.00009 0.00008 -0.00006 57 2PY 0.00088 0.00000 0.00000 0.00004 0.00003 58 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 59 3S 0.01320 0.00012 0.00114 0.00003 -0.00351 60 3PX -0.00036 0.00010 0.00053 -0.00028 0.00045 61 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 62 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 63 4XX -0.00822 -0.00017 -0.00010 -0.00016 0.00038 64 4YY -0.00830 -0.00024 -0.00050 -0.00004 0.00038 65 4ZZ -0.00822 -0.00018 -0.00002 -0.00008 0.00034 66 4XY -0.00001 0.00001 -0.00016 0.00009 -0.00017 67 4XZ -0.00004 -0.00002 -0.00020 -0.00032 0.00037 68 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 69 9 O 1S -0.02365 0.99242 -0.00007 -0.00003 -0.00014 70 2S -0.00055 0.02573 0.00001 0.00009 -0.00035 71 2PX 0.00001 -0.00026 -0.00009 0.00008 0.00006 72 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 73 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 74 3S -0.00051 0.01319 0.00114 -0.00003 0.00352 75 3PX 0.00012 -0.00035 0.00053 -0.00028 -0.00045 76 3PY -0.00009 -0.00038 0.00039 0.00072 -0.00031 77 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 78 4XX 0.00022 -0.00822 -0.00010 -0.00015 -0.00039 79 4YY 0.00016 -0.00830 -0.00050 -0.00003 -0.00038 80 4ZZ 0.00022 -0.00822 -0.00002 -0.00008 -0.00034 81 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 82 4XZ -0.00002 -0.00004 -0.00020 -0.00031 -0.00038 83 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 85 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 86 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 87 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 88 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 89 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 90 3PX 0.00011 0.00005 0.00001 0.00055 -0.00140 91 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 92 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 93 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 95 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 96 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 97 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 98 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 99 11 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 100 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 101 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 102 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 103 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 104 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 105 3PX 0.00005 0.00011 0.00002 0.00053 0.00141 106 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 107 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 108 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 109 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 110 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 111 4XY 0.00000 0.00000 0.00002 0.00002 -0.00005 112 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 113 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 114 12 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 115 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 116 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 117 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 118 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 119 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 120 3PX -0.00010 -0.00008 -0.00019 0.00090 0.00077 121 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 122 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 123 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 124 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 125 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 126 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 127 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 128 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 129 13 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 130 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 131 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 132 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 133 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 134 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 135 3PX 0.00018 -0.00043 0.00024 -0.00001 -0.00054 136 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 137 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 138 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 139 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 140 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 141 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 142 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 143 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 144 14 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 145 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 146 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 147 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 148 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 149 3S -0.00111 0.00037 0.00019 0.00040 0.00111 150 3PX -0.00043 0.00016 0.00024 -0.00002 0.00054 151 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 152 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 153 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 154 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 155 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 156 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 157 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 158 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 159 15 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 160 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 161 2PX 0.00002 0.00002 0.00003 -0.00010 0.00008 162 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 163 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 164 3S 0.00108 -0.00038 -0.00079 0.00151 -0.00367 165 3PX -0.00008 -0.00010 -0.00019 0.00091 -0.00075 166 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 167 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 168 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 169 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 170 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 171 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 172 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00011 173 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 174 16 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 175 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 176 17 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 177 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 178 18 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 179 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 180 19 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 181 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 182 20 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 183 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 184 21 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 185 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 186 22 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 187 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 188 23 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 189 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 6 7 8 9 10 O O O O O Eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 1 1 C 1S 0.00001 0.00002 0.00000 0.00000 -0.00001 2 2S 0.00009 0.00015 -0.00003 0.00000 -0.00008 3 2PX -0.00005 -0.00009 0.00002 0.00000 0.00000 4 2PY 0.00010 -0.00006 0.00000 0.00002 0.00000 5 2PZ 0.00003 0.00005 -0.00010 0.00000 0.00003 6 3S -0.00044 -0.00075 0.00104 0.00001 0.00030 7 3PX 0.00033 0.00056 -0.00041 -0.00001 0.00000 8 3PY -0.00021 0.00012 0.00000 -0.00026 0.00000 9 3PZ -0.00010 -0.00016 0.00032 0.00000 -0.00006 10 4XX 0.00003 0.00006 -0.00007 0.00000 -0.00002 11 4YY 0.00001 0.00001 0.00003 0.00000 0.00001 12 4ZZ 0.00003 0.00005 -0.00001 0.00000 -0.00004 13 4XY -0.00004 0.00002 0.00000 0.00003 0.00000 14 4XZ -0.00001 -0.00002 0.00001 0.00000 0.00000 15 4YZ 0.00004 -0.00002 0.00000 0.00002 0.00000 16 2 C 1S -0.00022 0.00001 0.00002 -0.00002 0.00002 17 2S -0.00139 0.00015 -0.00013 -0.00039 -0.00005 18 2PX 0.00022 -0.00002 0.00004 0.00004 0.00014 19 2PY -0.00005 0.00008 0.00016 -0.00001 0.00000 20 2PZ -0.00007 0.00001 -0.00015 -0.00021 -0.00001 21 3S 0.00920 -0.00260 0.00020 0.00368 -0.00011 22 3PX -0.00105 0.00002 0.00032 0.00112 -0.00075 23 3PY -0.00141 0.00151 -0.00047 -0.00202 -0.00016 24 3PZ 0.00306 -0.00105 0.00078 0.00243 -0.00034 25 4XX -0.00005 0.00000 -0.00012 -0.00012 -0.00014 26 4YY -0.00030 -0.00001 -0.00008 -0.00005 -0.00006 27 4ZZ -0.00028 -0.00001 -0.00008 -0.00012 -0.00013 28 4XY 0.00001 -0.00008 0.00002 0.00005 -0.00006 29 4XZ -0.00006 -0.00004 0.00005 0.00010 -0.00008 30 4YZ 0.00000 0.00007 0.00006 -0.00004 -0.00006 31 3 C 1S 0.00011 -0.00019 0.00002 0.00002 0.00002 32 2S 0.00080 -0.00115 -0.00014 0.00039 -0.00004 33 2PX -0.00012 0.00019 0.00004 -0.00004 0.00015 34 2PY -0.00010 0.00001 -0.00016 -0.00001 0.00001 35 2PZ 0.00004 -0.00006 -0.00016 0.00021 0.00000 36 3S -0.00669 0.00683 0.00028 -0.00367 -0.00017 37 3PX 0.00052 -0.00091 0.00035 -0.00111 -0.00085 38 3PY -0.00199 0.00051 0.00051 -0.00200 0.00015 39 3PZ -0.00239 0.00219 0.00083 -0.00241 -0.00043 40 4XX 0.00003 -0.00005 -0.00012 0.00011 -0.00015 41 4YY 0.00014 -0.00027 -0.00008 0.00005 -0.00006 42 4ZZ 0.00012 -0.00026 -0.00009 0.00012 -0.00013 43 4XY 0.00008 0.00003 -0.00002 0.00005 0.00005 44 4XZ -0.00001 -0.00007 0.00005 -0.00009 -0.00008 45 4YZ -0.00006 -0.00003 -0.00005 -0.00004 0.00006 46 4 H 1S -0.00001 -0.00002 -0.00002 0.00000 -0.00001 47 2S -0.00013 -0.00022 0.00013 0.00000 -0.00005 48 5 H 1S 0.00005 0.00008 -0.00004 0.00000 0.00001 49 2S 0.00016 0.00027 -0.00076 -0.00001 -0.00006 50 6 H 1S -0.00026 -0.00001 0.00008 0.00014 -0.00010 51 2S 0.00020 -0.00044 0.00056 0.00119 -0.00006 52 7 H 1S 0.00012 -0.00023 0.00008 -0.00014 -0.00012 53 2S -0.00048 -0.00004 0.00059 -0.00117 -0.00008 54 8 O 1S -0.00007 0.00008 0.00006 -0.00002 -0.00004 55 2S -0.00037 0.00038 0.00028 -0.00016 -0.00020 56 2PX 0.00005 -0.00007 -0.00001 -0.00002 0.00000 57 2PY -0.00002 0.00001 0.00002 0.00003 -0.00001 58 2PZ -0.00003 -0.00001 0.00002 0.00001 0.00003 59 3S 0.00227 -0.00221 -0.00151 0.00144 0.00108 60 3PX -0.00088 0.00108 0.00024 -0.00052 -0.00031 61 3PY 0.00046 -0.00017 -0.00044 0.00019 0.00016 62 3PZ -0.00005 0.00033 -0.00014 -0.00022 -0.00033 63 4XX -0.00009 0.00008 0.00016 0.00001 -0.00008 64 4YY -0.00022 0.00024 0.00011 -0.00007 -0.00012 65 4ZZ -0.00024 0.00030 0.00019 -0.00006 -0.00010 66 4XY -0.00005 0.00004 0.00004 -0.00004 -0.00004 67 4XZ 0.00001 -0.00002 0.00000 -0.00002 0.00006 68 4YZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 69 9 O 1S 0.00010 -0.00003 0.00006 0.00003 -0.00004 70 2S 0.00051 -0.00014 0.00028 0.00016 -0.00018 71 2PX -0.00008 0.00001 -0.00001 0.00002 0.00000 72 2PY -0.00002 0.00001 -0.00002 0.00003 0.00001 73 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00003 74 3S -0.00303 0.00093 -0.00148 -0.00147 0.00096 75 3PX 0.00137 -0.00025 0.00022 0.00053 -0.00027 76 3PY 0.00037 -0.00033 0.00044 0.00020 -0.00015 77 3PZ 0.00032 0.00011 -0.00015 0.00022 -0.00030 78 4XX 0.00011 -0.00004 0.00016 -0.00001 -0.00008 79 4YY 0.00032 -0.00007 0.00011 0.00007 -0.00011 80 4ZZ 0.00037 -0.00007 0.00018 0.00006 -0.00009 81 4XY -0.00006 0.00002 -0.00004 -0.00004 0.00004 82 4XZ -0.00002 -0.00001 0.00000 0.00002 0.00005 83 4YZ 0.00001 0.00001 0.00001 -0.00004 0.00004 84 10 C 1S -0.00473 0.01895 0.70947 -0.69466 0.00038 85 2S -0.00004 0.00061 0.03568 -0.03565 -0.00015 86 2PX -0.00007 0.00008 0.00001 -0.00002 0.00011 87 2PY -0.00006 0.00004 -0.00002 -0.00003 -0.00004 88 2PZ 0.00022 -0.00007 -0.00015 0.00019 0.00004 89 3S -0.00508 0.00623 -0.01090 0.01961 0.00033 90 3PX 0.00164 -0.00142 -0.00002 0.00000 -0.00038 91 3PY -0.00053 -0.00016 0.00118 0.00269 -0.00001 92 3PZ 0.00195 -0.00264 0.00088 -0.00191 -0.00019 93 4XX 0.00001 -0.00028 -0.00634 0.00594 -0.00007 94 4YY 0.00006 -0.00032 -0.00670 0.00590 -0.00005 95 4ZZ 0.00000 -0.00038 -0.00643 0.00604 0.00000 96 4XY 0.00002 -0.00005 0.00000 0.00000 0.00000 97 4XZ 0.00003 -0.00009 -0.00003 0.00004 0.00004 98 4YZ 0.00005 -0.00022 -0.00005 -0.00005 0.00002 99 11 C 1S 0.01875 0.00491 0.69441 0.70971 0.00036 100 2S 0.00055 0.00026 0.03491 0.03640 -0.00014 101 2PX 0.00011 -0.00002 0.00001 0.00002 0.00010 102 2PY -0.00007 0.00003 0.00003 -0.00003 0.00004 103 2PZ -0.00017 0.00016 -0.00014 -0.00020 0.00004 104 3S 0.00791 -0.00146 -0.01047 -0.01984 0.00035 105 3PX -0.00203 0.00076 -0.00002 0.00000 -0.00036 106 3PY -0.00011 0.00054 -0.00123 0.00266 0.00002 107 3PZ -0.00325 0.00045 0.00083 0.00193 -0.00019 108 4XX -0.00025 -0.00012 -0.00621 -0.00608 -0.00007 109 4YY -0.00031 -0.00011 -0.00657 -0.00604 -0.00005 110 4ZZ -0.00033 -0.00018 -0.00630 -0.00618 0.00000 111 4XY 0.00006 0.00000 0.00000 0.00000 -0.00001 112 4XZ -0.00009 -0.00002 -0.00003 -0.00004 0.00003 113 4YZ 0.00022 0.00006 0.00006 -0.00005 -0.00002 114 12 C 1S 0.96198 0.24572 -0.01379 -0.01392 -0.01190 115 2S 0.04932 0.01162 -0.00082 -0.00073 -0.00081 116 2PX 0.00032 -0.00006 -0.00001 0.00004 0.00018 117 2PY -0.00051 0.00017 0.00005 -0.00002 0.00009 118 2PZ 0.00004 -0.00003 -0.00012 0.00008 0.00010 119 3S -0.02539 0.00047 0.00281 0.00394 0.00235 120 3PX 0.00023 -0.00036 0.00060 0.00048 -0.00089 121 3PY 0.00630 -0.00243 -0.00037 -0.00097 -0.00055 122 3PZ -0.00037 0.00016 0.00165 0.00179 -0.00081 123 4XX -0.00840 -0.00247 -0.00001 0.00007 -0.00001 124 4YY -0.00820 -0.00235 0.00008 0.00004 0.00010 125 4ZZ -0.00840 -0.00239 -0.00013 -0.00010 0.00000 126 4XY 0.00008 0.00006 0.00003 0.00007 -0.00003 127 4XZ 0.00012 0.00012 -0.00004 -0.00002 -0.00007 128 4YZ 0.00005 0.00001 0.00006 0.00003 -0.00001 129 13 C 1S 0.01625 0.00440 -0.00067 -0.00057 0.67761 130 2S 0.00017 0.00012 -0.00022 -0.00022 0.03363 131 2PX -0.00006 -0.00011 -0.00005 -0.00008 0.00023 132 2PY -0.00016 0.00002 0.00007 -0.00004 0.00015 133 2PZ -0.00019 -0.00007 -0.00010 -0.00007 -0.00002 134 3S 0.01089 -0.00268 0.00052 0.00042 -0.00704 135 3PX 0.00406 -0.00103 0.00034 0.00051 -0.00084 136 3PY -0.00071 0.00092 0.00002 0.00006 -0.00078 137 3PZ 0.00426 -0.00125 0.00032 0.00031 -0.00036 138 4XX -0.00031 -0.00009 -0.00007 -0.00004 -0.00649 139 4YY -0.00037 -0.00003 -0.00002 -0.00003 -0.00656 140 4ZZ -0.00035 -0.00010 -0.00004 -0.00003 -0.00643 141 4XY -0.00015 -0.00006 0.00007 0.00002 0.00000 142 4XZ -0.00005 -0.00001 0.00005 0.00004 0.00010 143 4YZ -0.00012 -0.00003 0.00000 -0.00005 -0.00001 144 14 C 1S -0.00396 0.01645 -0.00069 0.00056 0.72517 145 2S 0.00003 0.00021 -0.00022 0.00022 0.03604 146 2PX -0.00007 -0.00011 -0.00005 0.00008 0.00025 147 2PY -0.00009 0.00013 -0.00007 -0.00004 -0.00013 148 2PZ 0.00003 -0.00020 -0.00011 0.00007 -0.00001 149 3S -0.00758 0.00827 0.00052 -0.00041 -0.00820 150 3PX -0.00285 0.00307 0.00035 -0.00050 -0.00100 151 3PY -0.00114 0.00018 -0.00003 0.00006 0.00056 152 3PZ -0.00315 0.00314 0.00033 -0.00030 -0.00048 153 4XX 0.00007 -0.00031 -0.00008 0.00004 -0.00693 154 4YY 0.00015 -0.00034 -0.00002 0.00003 -0.00697 155 4ZZ 0.00008 -0.00035 -0.00004 0.00003 -0.00686 156 4XY -0.00002 0.00016 -0.00007 0.00002 -0.00001 157 4XZ 0.00002 -0.00004 0.00005 -0.00004 0.00011 158 4YZ -0.00003 0.00012 0.00000 -0.00005 0.00001 159 15 C 1S -0.24614 0.96187 -0.01419 0.01372 -0.01278 160 2S -0.01347 0.04884 -0.00084 0.00072 -0.00086 161 2PX -0.00021 0.00025 -0.00001 -0.00004 0.00019 162 2PY -0.00039 0.00036 -0.00005 -0.00002 -0.00009 163 2PZ -0.00004 0.00002 -0.00011 -0.00009 0.00010 164 3S 0.01260 -0.02204 0.00290 -0.00388 0.00266 165 3PX -0.00042 0.00003 0.00062 -0.00047 -0.00096 166 3PY 0.00516 -0.00436 0.00039 -0.00096 0.00066 167 3PZ 0.00033 -0.00025 0.00170 -0.00176 -0.00085 168 4XX 0.00186 -0.00855 -0.00001 -0.00007 -0.00002 169 4YY 0.00187 -0.00833 0.00008 -0.00004 0.00009 170 4ZZ 0.00194 -0.00851 -0.00013 0.00010 0.00000 171 4XY -0.00001 -0.00010 -0.00003 0.00006 0.00003 172 4XZ 0.00005 0.00016 -0.00004 0.00002 -0.00008 173 4YZ 0.00001 -0.00005 -0.00006 0.00003 0.00002 174 16 H 1S 0.00006 -0.00015 -0.00010 -0.00031 0.00001 175 2S -0.00046 0.00039 0.00222 -0.00209 0.00031 176 17 H 1S -0.00040 0.00009 -0.00009 0.00020 -0.00005 177 2S -0.00004 0.00019 0.00176 0.00179 -0.00013 178 18 H 1S -0.00024 0.00000 -0.00011 -0.00006 -0.00004 179 2S 0.00108 0.00132 -0.00002 -0.00006 0.00008 180 19 H 1S 0.00002 -0.00009 0.00001 0.00001 -0.00030 181 2S 0.00113 -0.00032 0.00026 0.00024 0.00132 182 20 H 1S -0.00009 -0.00003 0.00001 -0.00001 -0.00032 183 2S -0.00082 0.00084 0.00026 -0.00024 0.00137 184 21 H 1S 0.00012 -0.00021 -0.00011 0.00006 -0.00004 185 2S 0.00065 0.00158 -0.00002 0.00006 0.00009 186 22 H 1S -0.00016 -0.00002 -0.00010 0.00031 0.00001 187 2S 0.00056 -0.00022 0.00218 0.00214 0.00029 188 23 H 1S 0.00027 -0.00031 -0.00009 -0.00020 -0.00005 189 2S 0.00019 0.00005 0.00179 -0.00175 -0.00014 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 1 1 C 1S 0.00000 -0.08320 -0.00006 0.01835 0.11738 2 2S 0.00000 0.16015 0.00013 -0.03864 -0.24499 3 2PX 0.00000 -0.06130 -0.00003 0.00171 -0.01011 4 2PY -0.00002 0.00001 0.12748 -0.00002 0.00003 5 2PZ 0.00000 -0.05991 0.00007 0.00671 -0.00418 6 3S 0.00001 0.02856 0.00004 -0.02225 -0.17824 7 3PX 0.00000 0.00867 0.00001 -0.00494 -0.00892 8 3PY 0.00011 -0.00001 0.00620 0.00000 0.00002 9 3PZ 0.00000 0.01226 0.00002 -0.00136 -0.00931 10 4XX 0.00000 -0.00116 -0.00001 0.00107 0.00504 11 4YY 0.00000 0.00726 0.00003 -0.00129 -0.00324 12 4ZZ 0.00000 -0.00225 -0.00003 0.00059 0.00459 13 4XY 0.00000 0.00000 -0.01755 0.00000 -0.00001 14 4XZ 0.00000 0.00959 -0.00001 -0.00019 0.00357 15 4YZ -0.00001 0.00002 -0.01777 0.00000 -0.00001 16 2 C 1S 0.00001 -0.05618 -0.04410 -0.02572 -0.12240 17 2S 0.00003 0.10420 0.08668 0.05209 0.24579 18 2PX 0.00008 0.05976 0.06055 -0.01488 0.02209 19 2PY -0.00003 -0.00919 0.04353 -0.01418 -0.06650 20 2PZ 0.00003 0.04377 0.04458 0.00149 -0.01001 21 3S -0.00085 0.03497 -0.00909 0.03219 0.17213 22 3PX -0.00162 -0.00364 -0.01821 -0.00320 -0.00225 23 3PY 0.00011 0.00019 0.01694 -0.00195 -0.01027 24 3PZ -0.00140 -0.00405 -0.02567 -0.00106 -0.00591 25 4XX -0.00012 0.00382 0.00644 -0.00140 -0.00970 26 4YY -0.00005 -0.00146 -0.00862 0.00137 0.00603 27 4ZZ -0.00006 -0.00073 0.00181 -0.00082 -0.00696 28 4XY 0.00002 0.00225 0.00612 0.00011 0.00064 29 4XZ -0.00007 0.01131 0.01155 -0.00055 0.00474 30 4YZ -0.00005 0.00084 0.00357 -0.00099 -0.00230 31 3 C 1S -0.00001 -0.05625 0.04406 -0.02570 -0.12240 32 2S -0.00003 0.10433 -0.08660 0.05205 0.24580 33 2PX -0.00007 0.05982 -0.06050 -0.01487 0.02201 34 2PY -0.00003 0.00904 0.04368 0.01420 0.06650 35 2PZ -0.00003 0.04388 -0.04451 0.00151 -0.00982 36 3S 0.00084 0.03493 0.00910 0.03215 0.17209 37 3PX 0.00156 -0.00368 0.01822 -0.00320 -0.00226 38 3PY 0.00011 -0.00023 0.01691 0.00196 0.01028 39 3PZ 0.00138 -0.00411 0.02571 -0.00107 -0.00590 40 4XX 0.00011 0.00382 -0.00643 -0.00140 -0.00970 41 4YY 0.00005 -0.00147 0.00861 0.00138 0.00604 42 4ZZ 0.00005 -0.00073 -0.00180 -0.00082 -0.00696 43 4XY 0.00002 -0.00228 0.00614 -0.00011 -0.00065 44 4XZ 0.00007 0.01132 -0.01154 -0.00055 0.00475 45 4YZ -0.00005 -0.00085 0.00360 0.00100 0.00233 46 4 H 1S 0.00000 0.02455 0.00002 -0.01042 -0.07732 47 2S 0.00000 0.00138 0.00000 0.00001 -0.01628 48 5 H 1S 0.00000 0.02534 0.00002 -0.00825 -0.07517 49 2S 0.00000 -0.00229 -0.00001 0.00196 -0.01513 50 6 H 1S -0.00024 0.01251 0.01448 0.01509 0.06814 51 2S -0.00031 -0.00344 -0.00846 0.00254 0.01259 52 7 H 1S 0.00023 0.01252 -0.01446 0.01509 0.06812 53 2S 0.00031 -0.00347 0.00849 0.00255 0.01258 54 8 O 1S 0.00006 -0.13132 0.15236 0.00882 0.01419 55 2S 0.00029 0.28429 -0.33466 -0.02048 -0.03361 56 2PX -0.00002 -0.02242 0.03038 -0.02008 -0.12269 57 2PY 0.00000 0.08694 -0.06080 -0.00852 -0.03549 58 2PZ -0.00003 -0.00830 0.01424 -0.01174 -0.10847 59 3S -0.00180 0.28851 -0.35785 -0.02271 -0.03741 60 3PX 0.00051 -0.00923 0.02340 -0.00988 -0.05544 61 3PY -0.00019 0.05300 -0.03670 -0.00478 -0.01550 62 3PZ 0.00039 -0.00211 0.01097 -0.00502 -0.04938 63 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 64 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00581 65 4ZZ 0.00016 -0.00460 0.00386 0.00017 0.00100 66 4XY 0.00004 -0.00045 0.00198 -0.00195 -0.01123 67 4XZ -0.00004 0.00716 -0.00771 0.00022 0.00387 68 4YZ 0.00003 0.00192 -0.00020 -0.00133 -0.01024 69 9 O 1S -0.00006 -0.13117 -0.15248 0.00884 0.01418 70 2S -0.00030 0.28395 0.33492 -0.02050 -0.03358 71 2PX 0.00002 -0.02239 -0.03038 -0.02009 -0.12266 72 2PY 0.00000 -0.08685 -0.06087 0.00856 0.03571 73 2PZ 0.00003 -0.00840 -0.01430 -0.01173 -0.10837 74 3S 0.00187 0.28815 0.35813 -0.02276 -0.03737 75 3PX -0.00053 -0.00922 -0.02342 -0.00987 -0.05543 76 3PY -0.00020 -0.05296 -0.03673 0.00480 0.01559 77 3PZ -0.00041 -0.00218 -0.01102 -0.00501 -0.04933 78 4XX -0.00012 -0.00171 0.00000 0.00129 0.00396 79 4YY -0.00019 0.00722 -0.00049 -0.00136 -0.00584 80 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00103 81 4XY 0.00004 0.00044 0.00197 0.00195 0.01122 82 4XZ 0.00005 0.00716 0.00772 0.00022 0.00389 83 4YZ 0.00003 -0.00190 -0.00020 0.00132 0.01022 84 10 C 1S -0.00025 -0.00166 0.00115 -0.08157 0.02468 85 2S 0.00013 0.00239 -0.00197 0.15285 -0.04716 86 2PX -0.00007 0.00108 -0.00111 -0.01409 0.00547 87 2PY -0.00003 -0.00017 0.00083 0.01822 -0.00659 88 2PZ -0.00008 -0.00087 0.00018 -0.03440 0.00016 89 3S 0.00018 -0.00019 0.00794 0.11365 -0.03492 90 3PX 0.00034 0.00161 -0.00280 -0.00241 0.00123 91 3PY -0.00006 0.00162 -0.00170 0.00282 -0.00326 92 3PZ 0.00004 -0.00105 -0.00241 -0.00209 0.00026 93 4XX 0.00005 0.00007 -0.00018 -0.00223 0.00040 94 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 95 4ZZ 0.00001 -0.00021 0.00035 0.00107 0.00072 96 4XY 0.00004 -0.00001 0.00000 0.00006 0.00006 97 4XZ -0.00002 -0.00030 0.00037 0.00194 -0.00065 98 4YZ 0.00001 0.00008 -0.00004 0.00015 0.00011 99 11 C 1S 0.00028 -0.00166 -0.00115 -0.08158 0.02463 100 2S -0.00014 0.00239 0.00198 0.15286 -0.04704 101 2PX 0.00008 0.00108 0.00111 -0.01408 0.00546 102 2PY -0.00003 0.00017 0.00083 -0.01816 0.00664 103 2PZ 0.00009 -0.00087 -0.00018 -0.03443 0.00013 104 3S -0.00016 -0.00019 -0.00795 0.11364 -0.03485 105 3PX -0.00036 0.00161 0.00279 -0.00242 0.00123 106 3PY -0.00006 -0.00161 -0.00171 -0.00281 0.00328 107 3PZ -0.00005 -0.00105 0.00241 -0.00208 0.00027 108 4XX -0.00005 0.00007 0.00018 -0.00224 0.00040 109 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 110 4ZZ -0.00001 -0.00021 -0.00035 0.00108 0.00073 111 4XY 0.00004 0.00001 0.00000 -0.00006 -0.00006 112 4XZ 0.00002 -0.00030 -0.00037 0.00194 -0.00065 113 4YZ 0.00001 -0.00008 -0.00004 -0.00015 -0.00012 114 12 C 1S -0.01243 -0.00188 -0.00247 -0.09140 0.01315 115 2S -0.00077 0.00225 0.00018 0.17062 -0.02613 116 2PX 0.00010 0.00155 0.00110 -0.02436 0.01436 117 2PY 0.00010 -0.00063 0.00058 -0.04652 0.00800 118 2PZ 0.00002 -0.00023 -0.00071 0.00316 -0.01051 119 3S 0.00454 0.00686 0.02166 0.13191 -0.01316 120 3PX -0.00096 0.00007 0.00423 -0.00050 0.00160 121 3PY -0.00163 -0.00220 -0.01161 -0.01394 -0.00134 122 3PZ -0.00063 -0.00035 0.00364 0.00077 -0.00607 123 4XX -0.00010 0.00010 -0.00015 -0.00550 0.00153 124 4YY -0.00005 -0.00028 -0.00082 0.00086 -0.00028 125 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 126 4XY -0.00005 -0.00001 -0.00005 0.00343 -0.00111 127 4XZ -0.00016 0.00007 0.00012 0.00599 -0.00192 128 4YZ -0.00006 0.00001 -0.00009 -0.00074 0.00092 129 13 C 1S 0.72546 -0.00034 0.00002 -0.09538 0.01851 130 2S 0.03674 0.00232 0.00271 0.18220 -0.03470 131 2PX 0.00027 0.00108 0.00075 0.03994 -0.00115 132 2PY -0.00028 -0.00042 0.00050 -0.03003 0.00681 133 2PZ 0.00005 0.00015 0.00009 0.03305 -0.00781 134 3S -0.01723 -0.00444 -0.02195 0.11184 -0.03009 135 3PX -0.00242 -0.00292 -0.00854 0.00062 -0.00203 136 3PY 0.00335 0.00016 0.01027 -0.00183 0.00015 137 3PZ -0.00173 -0.00115 -0.00563 -0.00175 -0.00223 138 4XX -0.00669 0.00025 0.00018 -0.00440 0.00179 139 4YY -0.00633 0.00030 0.00009 0.00298 -0.00056 140 4ZZ -0.00659 0.00041 0.00045 -0.00337 0.00067 141 4XY 0.00012 -0.00008 0.00026 0.00028 -0.00023 142 4XZ 0.00014 -0.00007 -0.00015 0.00711 -0.00166 143 4YZ 0.00004 -0.00005 0.00006 -0.00046 0.00015 144 14 C 1S -0.67791 -0.00034 -0.00003 -0.09539 0.01858 145 2S -0.03438 0.00232 -0.00271 0.18222 -0.03483 146 2PX -0.00026 0.00108 -0.00074 0.03994 -0.00120 147 2PY -0.00029 0.00042 0.00050 0.02993 -0.00672 148 2PZ -0.00005 0.00015 -0.00009 0.03311 -0.00786 149 3S 0.01671 -0.00444 0.02195 0.11191 -0.03011 150 3PX 0.00236 -0.00291 0.00854 0.00064 -0.00200 151 3PY 0.00339 -0.00017 0.01025 0.00184 -0.00012 152 3PZ 0.00170 -0.00115 0.00565 -0.00173 -0.00221 153 4XX 0.00623 0.00025 -0.00018 -0.00441 0.00179 154 4YY 0.00587 0.00030 -0.00009 0.00298 -0.00056 155 4ZZ 0.00614 0.00041 -0.00045 -0.00337 0.00066 156 4XY 0.00012 0.00008 0.00026 -0.00028 0.00023 157 4XZ -0.00014 -0.00007 0.00015 0.00711 -0.00167 158 4YZ 0.00004 0.00005 0.00006 0.00046 -0.00014 159 15 C 1S 0.01165 -0.00187 0.00246 -0.09139 0.01330 160 2S 0.00071 0.00224 -0.00017 0.17063 -0.02641 161 2PX -0.00008 0.00154 -0.00108 -0.02428 0.01433 162 2PY 0.00010 0.00063 0.00058 0.04656 -0.00802 163 2PZ -0.00002 -0.00023 0.00070 0.00319 -0.01050 164 3S -0.00437 0.00685 -0.02162 0.13182 -0.01343 165 3PX 0.00090 0.00008 -0.00423 -0.00048 0.00160 166 3PY -0.00160 0.00219 -0.01159 0.01391 0.00133 167 3PZ 0.00058 -0.00033 -0.00365 0.00079 -0.00606 168 4XX 0.00009 0.00010 0.00016 -0.00551 0.00154 169 4YY 0.00006 -0.00028 0.00082 0.00087 -0.00027 170 4ZZ 0.00002 -0.00022 0.00068 -0.00067 -0.00068 171 4XY -0.00005 0.00001 -0.00005 -0.00343 0.00112 172 4XZ 0.00015 0.00007 -0.00012 0.00599 -0.00192 173 4YZ -0.00006 -0.00001 -0.00009 0.00073 -0.00091 174 16 H 1S -0.00002 0.00209 -0.00253 0.03705 -0.01330 175 2S -0.00031 0.00186 -0.00187 0.00200 -0.00618 176 17 H 1S -0.00005 0.00050 0.00061 0.03922 -0.01536 177 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 178 18 H 1S 0.00001 0.00044 0.00093 0.03737 -0.00450 179 2S 0.00013 0.00104 0.00364 0.00636 0.00025 180 19 H 1S -0.00026 0.00012 -0.00004 0.03707 -0.00828 181 2S 0.00079 -0.00043 -0.00320 0.00180 -0.00145 182 20 H 1S 0.00024 0.00012 0.00004 0.03708 -0.00832 183 2S -0.00070 -0.00043 0.00320 0.00181 -0.00145 184 21 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00459 185 2S -0.00012 0.00104 -0.00364 0.00635 0.00023 186 22 H 1S 0.00002 0.00209 0.00254 0.03706 -0.01327 187 2S 0.00033 0.00186 0.00188 0.00201 -0.00617 188 23 H 1S 0.00005 0.00050 -0.00061 0.03921 -0.01539 189 2S 0.00006 0.00121 -0.00136 0.00321 -0.00367 16 17 18 19 20 O O O O O Eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 1 1 C 1S 0.00912 -0.00008 -0.12225 -0.00013 -0.00001 2 2S -0.01980 0.00018 0.25807 0.00028 0.00002 3 2PX -0.00441 0.00002 0.06484 0.00012 0.00002 4 2PY -0.00001 -0.01881 -0.00030 0.21591 0.06310 5 2PZ 0.00606 0.00000 0.06775 0.00028 0.00006 6 3S -0.01503 0.00014 0.24382 0.00027 0.00002 7 3PX -0.00668 0.00001 0.02134 0.00004 0.00001 8 3PY 0.00000 -0.00189 -0.00010 0.05678 0.01520 9 3PZ -0.00182 0.00001 0.02826 0.00008 0.00002 10 4XX 0.00069 0.00000 0.00236 0.00000 0.00000 11 4YY -0.00042 0.00000 -0.01362 0.00001 0.00001 12 4ZZ 0.00029 0.00000 0.00147 -0.00002 -0.00001 13 4XY 0.00000 0.00129 0.00002 -0.01288 -0.00324 14 4XZ -0.00007 0.00000 -0.00553 -0.00002 0.00000 15 4YZ 0.00000 0.00186 0.00000 -0.01405 -0.00447 16 2 C 1S -0.00474 -0.01201 -0.07249 0.09534 0.02250 17 2S 0.00927 0.02312 0.14746 -0.19662 -0.04500 18 2PX 0.00303 -0.01232 -0.08523 -0.03113 -0.01200 19 2PY -0.00304 0.01519 -0.15575 -0.13088 -0.03057 20 2PZ 0.00727 0.00046 -0.08078 0.01969 -0.00238 21 3S 0.00867 0.02688 0.12877 -0.18861 -0.05484 22 3PX 0.00049 -0.00447 -0.02245 0.00186 -0.00809 23 3PY 0.00013 -0.00037 -0.02893 -0.02722 -0.00267 24 3PZ 0.00264 0.00237 -0.01971 0.01215 -0.00728 25 4XX -0.00120 -0.00036 -0.01420 0.00287 0.00136 26 4YY 0.00015 -0.00103 0.00715 0.00733 0.00180 27 4ZZ 0.00048 -0.00010 -0.00464 -0.00004 -0.00050 28 4XY 0.00019 -0.00103 -0.00808 -0.00479 -0.00178 29 4XZ -0.00033 -0.00044 -0.00622 -0.00762 -0.00190 30 4YZ -0.00006 -0.00039 -0.00770 0.00424 0.00014 31 3 C 1S -0.00474 0.01212 -0.07233 -0.09548 -0.02249 32 2S 0.00926 -0.02335 0.14713 0.19693 0.04499 33 2PX 0.00303 0.01221 -0.08538 0.03086 0.01194 34 2PY 0.00303 0.01513 0.15613 -0.13070 -0.03064 35 2PZ 0.00727 -0.00042 -0.08046 -0.02005 0.00230 36 3S 0.00865 -0.02702 0.12842 0.18884 0.05484 37 3PX 0.00050 0.00445 -0.02248 -0.00194 0.00807 38 3PY -0.00014 -0.00039 0.02900 -0.02715 -0.00270 39 3PZ 0.00263 -0.00236 -0.01967 -0.01223 0.00726 40 4XX -0.00120 0.00037 -0.01418 -0.00291 -0.00136 41 4YY 0.00015 0.00102 0.00714 -0.00732 -0.00179 42 4ZZ 0.00048 0.00011 -0.00462 0.00003 0.00049 43 4XY -0.00019 -0.00103 0.00810 -0.00478 -0.00178 44 4XZ -0.00033 0.00043 -0.00621 0.00762 0.00190 45 4YZ 0.00006 -0.00039 0.00774 0.00423 0.00014 46 4 H 1S -0.00771 0.00006 0.11585 0.00014 0.00001 47 2S 0.00021 0.00002 0.03819 0.00005 0.00001 48 5 H 1S -0.00191 0.00006 0.11587 0.00013 0.00001 49 2S 0.00653 0.00001 0.03556 0.00005 0.00000 50 6 H 1S -0.00058 0.01416 0.05369 -0.11559 -0.02282 51 2S -0.00151 0.00613 0.01640 -0.04769 -0.01075 52 7 H 1S -0.00059 -0.01424 0.05351 0.11575 0.02285 53 2S -0.00152 -0.00616 0.01632 0.04777 0.01077 54 8 O 1S 0.00234 -0.00715 0.07103 0.02555 0.00811 55 2S -0.00546 0.01657 -0.16566 -0.05898 -0.01850 56 2PX -0.01377 0.01557 0.07336 -0.18527 -0.05828 57 2PY -0.00428 0.00678 0.08875 -0.05630 -0.01756 58 2PZ -0.00318 0.00685 0.06676 -0.16882 -0.04084 59 3S -0.00822 0.02074 -0.22079 -0.08070 -0.03084 60 3PX -0.00676 0.00718 0.02857 -0.08559 -0.02717 61 3PY -0.00336 0.00378 0.04836 -0.02414 -0.00914 62 3PZ -0.00012 0.00256 0.02643 -0.07958 -0.01597 63 4XX 0.00056 -0.00102 -0.00023 0.00599 0.00168 64 4YY -0.00086 0.00046 0.01009 -0.00334 -0.00115 65 4ZZ 0.00012 -0.00029 0.00085 0.00283 0.00068 66 4XY -0.00114 0.00053 0.00147 -0.00717 -0.00216 67 4XZ -0.00033 -0.00003 0.00109 0.00506 0.00057 68 4YZ -0.00038 0.00036 0.00259 -0.00696 -0.00168 69 9 O 1S 0.00234 0.00716 0.07110 -0.02540 -0.00811 70 2S -0.00547 -0.01658 -0.16581 0.05863 0.01850 71 2PX -0.01378 -0.01541 0.07301 0.18536 0.05830 72 2PY 0.00429 0.00675 -0.08876 -0.05679 -0.01763 73 2PZ -0.00317 -0.00667 0.06625 0.16875 0.04080 74 3S -0.00823 -0.02077 -0.22104 0.08019 0.03083 75 3PX -0.00676 -0.00710 0.02843 0.08562 0.02718 76 3PY 0.00336 0.00376 -0.04834 -0.02437 -0.00915 77 3PZ -0.00012 -0.00248 0.02619 0.07954 0.01595 78 4XX 0.00056 0.00102 -0.00022 -0.00599 -0.00168 79 4YY -0.00086 -0.00045 0.01010 0.00338 0.00116 80 4ZZ 0.00012 0.00029 0.00085 -0.00284 -0.00068 81 4XY 0.00114 0.00052 -0.00146 -0.00716 -0.00216 82 4XZ -0.00032 0.00003 0.00109 -0.00507 -0.00057 83 4YZ 0.00038 0.00034 -0.00255 -0.00695 -0.00167 84 10 C 1S -0.11129 0.06714 0.00644 0.03429 -0.09320 85 2S 0.21416 -0.13016 -0.01224 -0.06888 0.18934 86 2PX 0.00845 0.01554 0.00761 0.00347 0.01267 87 2PY 0.03641 0.06524 -0.00108 0.03480 -0.09508 88 2PZ 0.01726 0.04151 -0.00619 -0.00543 0.01997 89 3S 0.18755 -0.10785 -0.01217 -0.06565 0.17958 90 3PX 0.00519 0.00525 0.00450 -0.00039 0.00931 91 3PY 0.00547 0.01783 0.00000 0.00862 -0.03890 92 3PZ 0.00639 0.00271 -0.00014 -0.00277 0.01634 93 4XX -0.00074 -0.00076 0.00011 -0.00151 0.00477 94 4YY 0.00375 0.00741 -0.00015 0.00368 -0.01016 95 4ZZ -0.00473 -0.00513 0.00047 -0.00010 -0.00049 96 4XY -0.00066 -0.00118 0.00021 -0.00017 -0.00150 97 4XZ -0.00196 -0.00236 -0.00017 0.00002 -0.00247 98 4YZ -0.00142 -0.00344 -0.00009 0.00087 -0.00255 99 11 C 1S -0.11132 -0.06707 0.00653 -0.03434 0.09317 100 2S 0.21423 0.13002 -0.01241 0.06898 -0.18929 101 2PX 0.00842 -0.01548 0.00763 -0.00343 -0.01269 102 2PY -0.03641 0.06534 0.00100 0.03471 -0.09507 103 2PZ 0.01718 -0.04144 -0.00618 0.00557 -0.02008 104 3S 0.18759 0.10771 -0.01236 0.06574 -0.17954 105 3PX 0.00518 -0.00524 0.00450 0.00041 -0.00931 106 3PY -0.00547 0.01784 -0.00002 0.00859 -0.03888 107 3PZ 0.00638 -0.00268 -0.00014 0.00281 -0.01638 108 4XX -0.00074 0.00076 0.00011 0.00151 -0.00477 109 4YY 0.00374 -0.00740 -0.00014 -0.00368 0.01016 110 4ZZ -0.00473 0.00512 0.00047 0.00010 0.00048 111 4XY 0.00067 -0.00119 -0.00021 -0.00017 -0.00149 112 4XZ -0.00195 0.00236 -0.00017 -0.00002 0.00246 113 4YZ 0.00144 -0.00347 0.00009 0.00087 -0.00254 114 12 C 1S 0.00739 -0.12445 -0.00047 -0.00476 -0.02261 115 2S -0.01404 0.24081 0.00014 0.01110 0.04683 116 2PX 0.05826 -0.02716 0.01394 -0.00127 -0.09490 117 2PY 0.01139 -0.00552 -0.00033 -0.00315 -0.00516 118 2PZ 0.09021 0.00671 -0.00715 0.04278 -0.13780 119 3S -0.01418 0.21046 0.00800 0.00031 0.04351 120 3PX 0.00996 -0.00286 -0.00010 -0.00203 -0.02376 121 3PY 0.00623 -0.00250 -0.00513 0.00309 0.00100 122 3PZ 0.01543 -0.00011 -0.00381 0.01692 -0.03504 123 4XX -0.00219 -0.00700 -0.00029 -0.00204 0.00230 124 4YY -0.00060 -0.00073 0.00012 0.00009 0.00080 125 4ZZ 0.00530 -0.00139 -0.00010 0.00214 -0.00681 126 4XY -0.00503 0.00333 -0.00124 -0.00048 0.00396 127 4XZ -0.00164 0.00666 -0.00100 0.00147 0.00269 128 4YZ -0.00739 -0.00133 0.00059 -0.00148 0.00524 129 13 C 1S 0.10567 -0.06446 0.01275 0.00724 -0.08070 130 2S -0.20530 0.12817 -0.02555 -0.01524 0.16385 131 2PX -0.00702 0.04463 0.01060 -0.00460 0.02127 132 2PY 0.05189 0.07798 0.00820 -0.00967 0.10404 133 2PZ 0.01107 0.03747 -0.00022 0.00670 -0.00047 134 3S -0.15233 0.07294 -0.02508 -0.00473 0.12780 135 3PX 0.00247 -0.00657 0.00267 0.00315 -0.00805 136 3PY 0.00494 0.02229 0.00068 -0.00247 0.03748 137 3PZ 0.00881 -0.01007 -0.00275 0.00495 -0.01707 138 4XX 0.00670 0.00004 0.00186 -0.00029 -0.00146 139 4YY -0.00490 -0.00642 -0.00089 0.00069 -0.00747 140 4ZZ 0.00601 0.00096 0.00004 0.00053 -0.00057 141 4XY 0.00085 0.00407 -0.00012 -0.00034 0.00108 142 4XZ -0.00471 0.00714 -0.00107 -0.00002 0.00613 143 4YZ 0.00176 0.00268 0.00031 0.00080 -0.00193 144 14 C 1S 0.10574 0.06438 0.01274 -0.00729 0.08062 145 2S -0.20545 -0.12802 -0.02553 0.01533 -0.16370 146 2PX -0.00709 -0.04453 0.01059 0.00454 -0.02122 147 2PY -0.05181 0.07816 -0.00822 -0.00955 0.10426 148 2PZ 0.01095 -0.03739 -0.00021 -0.00676 0.00049 149 3S -0.15238 -0.07282 -0.02500 0.00483 -0.12766 150 3PX 0.00250 0.00658 0.00271 -0.00316 0.00807 151 3PY -0.00492 0.02228 -0.00068 -0.00244 0.03749 152 3PZ 0.00883 0.01009 -0.00273 -0.00498 0.01709 153 4XX 0.00670 -0.00004 0.00186 0.00029 0.00146 154 4YY -0.00489 0.00641 -0.00089 -0.00069 0.00748 155 4ZZ 0.00601 -0.00096 0.00004 -0.00053 0.00056 156 4XY -0.00085 0.00409 0.00012 -0.00033 0.00110 157 4XZ -0.00472 -0.00712 -0.00106 0.00002 -0.00613 158 4YZ -0.00177 0.00270 -0.00031 0.00080 -0.00191 159 15 C 1S 0.00749 0.12444 -0.00051 0.00488 0.02268 160 2S -0.01423 -0.24080 0.00022 -0.01133 -0.04698 161 2PX 0.05830 0.02705 0.01391 0.00120 0.09493 162 2PY -0.01159 -0.00555 0.00030 -0.00298 -0.00540 163 2PZ 0.09023 -0.00673 -0.00706 -0.04277 0.13783 164 3S -0.01436 -0.21040 0.00801 -0.00053 -0.04363 165 3PX 0.00997 0.00284 -0.00009 0.00201 0.02376 166 3PY -0.00628 -0.00250 0.00510 0.00316 0.00095 167 3PZ 0.01542 0.00011 -0.00377 -0.01691 0.03505 168 4XX -0.00217 0.00701 -0.00029 0.00204 -0.00228 169 4YY -0.00063 0.00073 0.00012 -0.00009 -0.00082 170 4ZZ 0.00532 0.00138 -0.00010 -0.00213 0.00682 171 4XY 0.00504 0.00334 0.00124 -0.00048 0.00397 172 4XZ -0.00163 -0.00666 -0.00099 -0.00147 -0.00267 173 4YZ 0.00739 -0.00133 -0.00059 -0.00148 0.00523 174 16 H 1S 0.07056 -0.04277 -0.00103 -0.03075 0.09335 175 2S 0.01290 -0.00873 -0.00180 -0.01473 0.03179 176 17 H 1S 0.06843 0.04372 -0.00810 0.03307 -0.08666 177 2S 0.01613 0.00723 -0.00286 0.01302 -0.03159 178 18 H 1S -0.00146 0.07839 0.00119 0.00000 0.01611 179 2S -0.00161 0.01907 0.00015 -0.00333 0.00471 180 19 H 1S -0.06120 0.03839 -0.01006 -0.00873 0.08127 181 2S -0.01269 0.00262 -0.00390 -0.00343 0.02735 182 20 H 1S -0.06125 -0.03834 -0.01005 0.00877 -0.08121 183 2S -0.01269 -0.00261 -0.00389 0.00345 -0.02733 184 21 H 1S -0.00152 -0.07838 0.00122 -0.00014 -0.01619 185 2S -0.00163 -0.01907 0.00016 0.00328 -0.00474 186 22 H 1S 0.07059 0.04273 -0.00110 0.03080 -0.09334 187 2S 0.01291 0.00874 -0.00182 0.01474 -0.03178 188 23 H 1S 0.06841 -0.04376 -0.00803 -0.03302 0.08669 189 2S 0.01612 -0.00724 -0.00283 -0.01300 0.03161 21 22 23 24 25 O O O O O Eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 1 1 C 1S -0.00096 -0.01077 -0.00553 0.00027 0.00001 2 2S 0.00285 0.02344 0.00836 -0.00202 -0.00002 3 2PX 0.01561 0.22011 -0.14683 -0.00042 -0.00020 4 2PY 0.00016 -0.00016 -0.00026 -0.00015 -0.07079 5 2PZ 0.00730 0.07969 0.30144 0.09947 0.00017 6 3S 0.00473 0.04138 0.02723 0.00853 -0.00001 7 3PX 0.00844 0.08450 -0.07297 -0.00354 -0.00007 8 3PY 0.00004 -0.00006 -0.00011 -0.00007 -0.02804 9 3PZ 0.00408 0.01923 0.11946 0.04301 0.00008 10 4XX -0.00055 -0.00015 -0.00212 -0.00084 -0.00001 11 4YY 0.00114 -0.00245 -0.00482 -0.00048 0.00000 12 4ZZ -0.00100 -0.00009 0.00615 0.00098 0.00001 13 4XY -0.00001 0.00001 0.00001 0.00001 0.00227 14 4XZ -0.00164 -0.01454 -0.00685 -0.00449 0.00000 15 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00290 16 2 C 1S 0.00942 -0.01090 -0.00409 -0.00036 0.00588 17 2S -0.02093 0.02187 0.00865 0.00110 -0.01076 18 2PX -0.02361 -0.04629 -0.05098 -0.03419 0.05261 19 2PY 0.04746 0.19548 0.06011 0.03870 -0.01153 20 2PZ 0.00378 -0.15357 0.06756 0.01091 0.03781 21 3S -0.00974 0.04439 0.01536 0.00644 -0.01816 22 3PX -0.00748 -0.00761 -0.02765 -0.01430 0.01824 23 3PY 0.01393 0.06109 0.01977 0.01139 -0.00886 24 3PZ 0.00439 -0.05084 0.03239 0.00448 0.00575 25 4XX 0.00153 -0.00174 -0.00691 -0.00150 0.00273 26 4YY -0.00086 0.00131 -0.00001 -0.00014 -0.00111 27 4ZZ 0.00115 0.00282 0.00727 0.00239 -0.00124 28 4XY 0.00091 0.00671 0.00442 0.00441 0.00558 29 4XZ -0.00111 -0.00279 0.00206 -0.00093 0.00327 30 4YZ 0.00074 0.00165 0.00110 0.00030 0.00424 31 3 C 1S 0.00932 -0.01086 -0.00407 -0.00035 -0.00590 32 2S -0.02071 0.02179 0.00863 0.00106 0.01081 33 2PX -0.02349 -0.04644 -0.05106 -0.03430 -0.05263 34 2PY -0.04762 -0.19520 -0.06028 -0.03875 -0.01146 35 2PZ 0.00364 -0.15398 0.06737 0.01074 -0.03798 36 3S -0.00955 0.04430 0.01525 0.00641 0.01817 37 3PX -0.00745 -0.00764 -0.02766 -0.01435 -0.01824 38 3PY -0.01396 -0.06103 -0.01986 -0.01143 -0.00885 39 3PZ 0.00435 -0.05095 0.03228 0.00443 -0.00582 40 4XX 0.00152 -0.00174 -0.00692 -0.00151 -0.00274 41 4YY -0.00087 0.00135 -0.00001 -0.00013 0.00110 42 4ZZ 0.00115 0.00279 0.00728 0.00239 0.00126 43 4XY -0.00092 -0.00668 -0.00442 -0.00440 0.00559 44 4XZ -0.00109 -0.00280 0.00204 -0.00094 -0.00324 45 4YZ -0.00074 -0.00165 -0.00111 -0.00030 0.00424 46 4 H 1S 0.00689 0.10831 -0.09038 -0.00871 -0.00013 47 2S 0.00243 0.06407 -0.05005 -0.00281 -0.00009 48 5 H 1S 0.00036 0.03000 0.17195 0.04819 0.00013 49 2S -0.00427 0.02517 0.10560 0.02521 0.00008 50 6 H 1S 0.00738 0.12875 0.00459 0.00971 -0.03697 51 2S 0.00576 0.07793 0.00769 0.00246 -0.02720 52 7 H 1S 0.00754 0.12877 0.00471 0.00979 0.03709 53 2S 0.00584 0.07793 0.00775 0.00250 0.02730 54 8 O 1S -0.00786 -0.02953 -0.00278 -0.01110 0.00412 55 2S 0.01891 0.06742 0.00643 0.02494 -0.00876 56 2PX 0.00449 0.05357 -0.16045 -0.03331 0.06324 57 2PY -0.02742 -0.19860 -0.08025 -0.06942 0.01134 58 2PZ 0.00836 -0.05747 0.12572 0.03152 0.05862 59 3S 0.02407 0.09922 0.00701 0.04170 -0.02129 60 3PX 0.00453 0.03586 -0.08928 -0.01743 0.03349 61 3PY -0.01589 -0.11638 -0.04817 -0.04079 0.00380 62 3PZ 0.00526 -0.02728 0.07610 0.01900 0.02981 63 4XX 0.00144 0.00629 0.00441 0.00253 0.00039 64 4YY -0.00199 -0.01677 -0.00728 -0.00597 0.00108 65 4ZZ 0.00066 0.00842 0.00326 0.00174 0.00075 66 4XY 0.00204 0.01179 -0.00815 -0.00046 0.00280 67 4XZ 0.00007 0.00512 -0.00055 0.00080 0.00002 68 4YZ 0.00148 0.00141 0.01118 0.00381 0.00236 69 9 O 1S -0.00788 -0.02952 -0.00278 -0.01110 -0.00416 70 2S 0.01896 0.06740 0.00643 0.02495 0.00883 71 2PX 0.00476 0.05342 -0.16042 -0.03341 -0.06337 72 2PY 0.02731 0.19861 0.08002 0.06934 0.01159 73 2PZ 0.00868 -0.05723 0.12579 0.03150 -0.05839 74 3S 0.02414 0.09920 0.00697 0.04171 0.02146 75 3PX 0.00466 0.03578 -0.08923 -0.01748 -0.03358 76 3PY 0.01584 0.11637 0.04804 0.04074 0.00393 77 3PZ 0.00541 -0.02713 0.07614 0.01900 -0.02968 78 4XX 0.00143 0.00629 0.00441 0.00253 -0.00040 79 4YY -0.00198 -0.01675 -0.00724 -0.00595 -0.00110 80 4ZZ 0.00065 0.00841 0.00323 0.00173 -0.00073 81 4XY -0.00205 -0.01180 0.00815 0.00047 0.00281 82 4XZ 0.00006 0.00510 -0.00054 0.00080 -0.00001 83 4YZ -0.00150 -0.00146 -0.01120 -0.00382 0.00235 84 10 C 1S 0.04250 -0.00808 0.00679 0.00556 0.04545 85 2S -0.08557 0.01802 -0.01489 -0.01011 -0.09135 86 2PX -0.02398 0.00212 0.09662 -0.03187 -0.00788 87 2PY -0.07736 0.00182 -0.02341 0.08427 0.03417 88 2PZ -0.10182 0.03755 0.00530 -0.10161 -0.10447 89 3S -0.08405 0.01119 -0.01988 -0.02785 -0.12232 90 3PX -0.00903 -0.00468 0.04044 -0.01505 -0.00733 91 3PY -0.02416 0.00041 -0.00272 0.03839 0.00866 92 3PZ -0.03483 0.01451 -0.00659 -0.04009 -0.04433 93 4XX -0.00234 0.00082 0.00329 -0.00497 -0.00641 94 4YY -0.00229 0.00097 -0.00078 -0.00095 0.00753 95 4ZZ 0.00761 -0.00105 -0.00189 0.00213 0.00295 96 4XY 0.00165 -0.00026 -0.00069 -0.00075 0.00127 97 4XZ 0.00379 -0.00097 0.00063 0.00323 0.00274 98 4YZ 0.00493 -0.00010 0.00095 -0.00328 0.00988 99 11 C 1S 0.04255 -0.00808 0.00684 0.00558 -0.04543 100 2S -0.08567 0.01802 -0.01498 -0.01015 0.09132 101 2PX -0.02390 0.00211 0.09664 -0.03191 0.00758 102 2PY 0.07748 -0.00187 0.02332 -0.08411 0.03411 103 2PZ -0.10173 0.03756 0.00527 -0.10175 0.10456 104 3S -0.08420 0.01122 -0.01996 -0.02787 0.12226 105 3PX -0.00900 -0.00468 0.04047 -0.01509 0.00719 106 3PY 0.02422 -0.00043 0.00271 -0.03832 0.00861 107 3PZ -0.03479 0.01450 -0.00663 -0.04016 0.04434 108 4XX -0.00235 0.00083 0.00328 -0.00497 0.00642 109 4YY -0.00227 0.00097 -0.00077 -0.00096 -0.00756 110 4ZZ 0.00760 -0.00105 -0.00188 0.00214 -0.00293 111 4XY -0.00165 0.00026 0.00068 0.00075 0.00125 112 4XZ 0.00377 -0.00097 0.00063 0.00322 -0.00273 113 4YZ -0.00495 0.00011 -0.00096 0.00327 0.00987 114 12 C 1S -0.10222 0.01243 0.00590 0.00757 0.06160 115 2S 0.20676 -0.02605 -0.01121 -0.01797 -0.12766 116 2PX 0.00353 0.00933 0.04277 -0.01437 -0.07395 117 2PY 0.07523 0.01898 0.04310 -0.19956 -0.11915 118 2PZ -0.00519 -0.00863 -0.02140 0.01105 -0.01973 119 3S 0.19347 -0.02645 -0.01499 -0.01835 -0.14639 120 3PX 0.00838 0.00959 0.01715 0.00482 -0.03071 121 3PY 0.03141 0.00915 0.02113 -0.08104 -0.04699 122 3PZ -0.00417 -0.00262 -0.00585 0.01012 -0.00079 123 4XX -0.00818 0.00096 0.00299 0.00021 0.00863 124 4YY 0.00404 -0.00063 0.00065 -0.00239 -0.01114 125 4ZZ -0.00855 0.00206 0.00006 -0.00181 0.00992 126 4XY 0.00041 0.00000 -0.00187 0.00217 0.00004 127 4XZ -0.00002 -0.00128 0.00078 -0.00152 0.00499 128 4YZ -0.00149 -0.00002 0.00103 0.00080 0.00206 129 13 C 1S 0.05698 -0.00368 -0.00453 0.00526 -0.06954 130 2S -0.11515 0.00599 0.00972 -0.00990 0.14349 131 2PX 0.08945 -0.01931 -0.02765 0.11639 -0.06285 132 2PY 0.13453 -0.00266 0.00743 -0.12269 0.08221 133 2PZ 0.08858 -0.03279 -0.05972 0.14395 -0.07080 134 3S -0.10506 0.01671 0.01733 -0.01931 0.15382 135 3PX 0.02721 -0.00289 -0.00616 0.03700 -0.02732 136 3PY 0.02906 0.00141 0.00398 -0.03507 0.03362 137 3PZ 0.02888 -0.00947 -0.01933 0.04666 -0.03173 138 4XX 0.00703 -0.00040 0.00076 0.00090 -0.00321 139 4YY -0.00386 0.00038 0.00101 -0.00204 -0.00902 140 4ZZ 0.00295 -0.00007 -0.00049 -0.00342 0.00279 141 4XY 0.00455 -0.00014 -0.00020 -0.00210 -0.00786 142 4XZ 0.00047 -0.00055 -0.00003 -0.00132 0.00554 143 4YZ 0.00465 -0.00026 -0.00026 -0.00046 -0.00927 144 14 C 1S 0.05702 -0.00372 -0.00461 0.00523 0.06954 145 2S -0.11523 0.00608 0.00988 -0.00984 -0.14349 146 2PX 0.08931 -0.01931 -0.02769 0.11650 0.06290 147 2PY -0.13470 0.00268 -0.00742 0.12236 0.08201 148 2PZ 0.08841 -0.03279 -0.05979 0.14417 0.07094 149 3S -0.10504 0.01672 0.01741 -0.01922 -0.15377 150 3PX 0.02722 -0.00293 -0.00622 0.03704 0.02735 151 3PY -0.02908 -0.00142 -0.00401 0.03498 0.03354 152 3PZ 0.02889 -0.00952 -0.01939 0.04672 0.03180 153 4XX 0.00702 -0.00040 0.00076 0.00090 0.00319 154 4YY -0.00384 0.00038 0.00100 -0.00205 0.00906 155 4ZZ 0.00294 -0.00007 -0.00049 -0.00341 -0.00281 156 4XY -0.00456 0.00015 0.00021 0.00210 -0.00785 157 4XZ 0.00045 -0.00054 -0.00003 -0.00131 -0.00556 158 4YZ -0.00466 0.00026 0.00027 0.00046 -0.00925 159 15 C 1S -0.10219 0.01243 0.00596 0.00758 -0.06160 160 2S 0.20671 -0.02606 -0.01135 -0.01798 0.12767 161 2PX 0.00356 0.00924 0.04258 -0.01422 0.07379 162 2PY -0.07520 -0.01892 -0.04305 0.19961 -0.11932 163 2PZ -0.00528 -0.00865 -0.02152 0.01137 0.01960 164 3S 0.19334 -0.02640 -0.01504 -0.01838 0.14635 165 3PX 0.00839 0.00954 0.01709 0.00488 0.03064 166 3PY -0.03145 -0.00910 -0.02107 0.08100 -0.04708 167 3PZ -0.00420 -0.00264 -0.00590 0.01025 0.00075 168 4XX -0.00818 0.00096 0.00300 0.00020 -0.00863 169 4YY 0.00403 -0.00063 0.00064 -0.00238 0.01114 170 4ZZ -0.00854 0.00206 0.00006 -0.00181 -0.00991 171 4XY -0.00040 0.00000 0.00187 -0.00216 0.00005 172 4XZ -0.00002 -0.00128 0.00078 -0.00153 -0.00499 173 4YZ 0.00152 0.00002 -0.00103 -0.00081 0.00211 174 16 H 1S -0.04243 0.01137 0.05540 -0.04760 -0.06780 175 2S -0.01760 0.01371 0.05152 -0.02203 -0.03710 176 17 H 1S -0.04642 0.01878 -0.03244 -0.04628 0.08458 177 2S -0.02137 0.00973 -0.01514 -0.03113 0.05218 178 18 H 1S 0.11680 0.00023 0.02014 -0.11149 -0.13176 179 2S 0.05093 0.00381 0.01351 -0.06810 -0.08342 180 19 H 1S -0.06452 0.01839 0.03447 -0.12051 0.13843 181 2S -0.02740 0.01176 0.02235 -0.08523 0.08666 182 20 H 1S -0.06455 0.01844 0.03460 -0.12049 -0.13842 183 2S -0.02740 0.01177 0.02241 -0.08522 -0.08664 184 21 H 1S 0.11677 0.00019 0.02006 -0.11153 0.13181 185 2S 0.05091 0.00379 0.01347 -0.06814 0.08346 186 22 H 1S -0.04250 0.01140 0.05532 -0.04767 0.06773 187 2S -0.01763 0.01371 0.05145 -0.02207 0.03710 188 23 H 1S -0.04639 0.01879 -0.03233 -0.04631 -0.08449 189 2S -0.02135 0.00974 -0.01508 -0.03115 -0.05210 26 27 28 29 30 O O O O O Eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 1 1 C 1S 0.00019 0.01984 -0.02042 -0.00014 -0.00005 2 2S -0.00041 -0.04353 0.04012 0.00101 0.00012 3 2PX -0.00101 0.00889 0.29898 -0.03912 -0.00030 4 2PY -0.19147 0.00121 -0.00087 0.00010 -0.00995 5 2PZ -0.00165 -0.19833 0.06934 0.01121 -0.00008 6 3S -0.00051 -0.05139 0.05412 0.00647 0.00013 7 3PX -0.00041 -0.00566 0.10989 -0.00773 -0.00013 8 3PY -0.08923 0.00056 -0.00037 0.00003 0.00178 9 3PZ -0.00067 -0.08658 0.01961 0.01499 -0.00004 10 4XX -0.00009 -0.00314 0.02269 -0.00375 -0.00001 11 4YY 0.00018 0.01636 -0.02992 0.00468 -0.00001 12 4ZZ -0.00009 -0.01230 0.00794 -0.00148 0.00002 13 4XY 0.00391 -0.00002 0.00001 0.00000 -0.00211 14 4XZ 0.00004 0.00183 -0.00457 -0.00025 0.00001 15 4YZ 0.00850 -0.00002 0.00000 0.00000 0.00433 16 2 C 1S 0.04340 0.00824 -0.00342 -0.00434 0.00573 17 2S -0.08689 -0.02245 0.01037 0.00811 -0.00810 18 2PX 0.13248 -0.09508 0.13166 -0.02801 -0.01130 19 2PY -0.07276 -0.02162 0.00054 -0.01143 -0.00232 20 2PZ 0.20016 -0.03140 0.16462 -0.02598 0.02534 21 3S -0.13920 -0.00781 0.01204 0.01693 -0.04809 22 3PX 0.03525 -0.03434 0.04740 -0.00533 -0.00367 23 3PY -0.00538 -0.00615 0.00324 0.00032 0.01927 24 3PZ 0.05287 -0.00422 0.06071 -0.00700 0.01609 25 4XX 0.01109 0.00022 0.00663 -0.00396 -0.00159 26 4YY -0.00184 0.00046 -0.00231 0.00138 0.00148 27 4ZZ -0.00415 0.00124 -0.00651 0.00176 0.00187 28 4XY 0.01343 -0.00075 0.00455 -0.00022 -0.00123 29 4XZ 0.00593 -0.00540 0.00277 -0.00139 0.00026 30 4YZ 0.02182 -0.00218 0.00460 -0.00012 0.00319 31 3 C 1S -0.04328 0.00872 -0.00373 -0.00430 -0.00570 32 2S 0.08657 -0.02341 0.01100 0.00803 0.00803 33 2PX -0.13459 -0.09366 0.13081 -0.02795 0.01150 34 2PY -0.07207 0.02242 -0.00133 0.01154 -0.00296 35 2PZ -0.20160 -0.02934 0.16312 -0.02579 -0.02566 36 3S 0.13901 -0.00931 0.01305 0.01673 0.04797 37 3PX -0.03598 -0.03397 0.04715 -0.00533 0.00378 38 3PY -0.00516 0.00616 -0.00336 -0.00035 0.01910 39 3PZ -0.05325 -0.00367 0.06030 -0.00698 -0.01618 40 4XX -0.01110 0.00034 0.00654 -0.00394 0.00161 41 4YY 0.00180 0.00044 -0.00229 0.00138 -0.00150 42 4ZZ 0.00424 0.00119 -0.00648 0.00175 -0.00183 43 4XY 0.01351 0.00062 -0.00447 0.00022 -0.00120 44 4XZ -0.00596 -0.00534 0.00271 -0.00138 -0.00024 45 4YZ 0.02189 0.00196 -0.00444 0.00010 0.00321 46 4 H 1S -0.00067 -0.00145 0.19583 -0.02667 -0.00012 47 2S -0.00045 0.00859 0.14789 -0.02502 -0.00013 48 5 H 1S -0.00094 -0.12924 0.03838 0.00244 0.00005 49 2S -0.00062 -0.07776 0.03203 -0.01649 0.00003 50 6 H 1S -0.18942 0.01093 -0.09023 0.01451 -0.01369 51 2S -0.14790 0.01187 -0.07333 0.00778 -0.00316 52 7 H 1S 0.19013 0.00900 -0.08887 0.01434 0.01402 53 2S 0.14852 0.01034 -0.07224 0.00763 0.00346 54 8 O 1S 0.01664 -0.01274 0.02340 -0.00420 -0.00040 55 2S -0.03620 0.02847 -0.05175 0.00898 0.00273 56 2PX 0.20323 0.12761 -0.15312 0.02083 0.04585 57 2PY 0.02965 -0.00097 -0.02210 -0.01399 0.02144 58 2PZ 0.12265 0.05187 -0.18924 0.04664 -0.05302 59 3S -0.08671 0.04991 -0.10505 0.01787 -0.00150 60 3PX 0.10970 0.07111 -0.08025 0.01158 0.03274 61 3PY 0.00782 -0.00903 -0.00833 -0.00966 0.01303 62 3PZ 0.05929 0.02940 -0.10549 0.03036 -0.03693 63 4XX -0.00011 -0.00066 0.00830 -0.00066 -0.00101 64 4YY 0.00227 -0.00030 -0.00206 -0.00072 0.00159 65 4ZZ 0.00537 -0.00304 0.00040 -0.00006 0.00122 66 4XY 0.00863 0.00640 -0.00491 0.00083 0.00145 67 4XZ 0.00197 -0.00354 0.00344 -0.00036 0.00144 68 4YZ 0.00514 0.00042 -0.00947 0.00241 -0.00199 69 9 O 1S -0.01695 -0.01255 0.02325 -0.00417 0.00052 70 2S 0.03687 0.02805 -0.05144 0.00892 -0.00296 71 2PX -0.20072 0.12971 -0.15470 0.02102 -0.04587 72 2PY 0.02964 0.00042 0.02288 0.01378 0.02071 73 2PZ -0.12066 0.05310 -0.18993 0.04672 0.05289 74 3S 0.08802 0.04890 -0.10427 0.01771 0.00097 75 3PX -0.10836 0.07224 -0.08113 0.01170 -0.03277 76 3PY 0.00790 0.00882 0.00869 0.00954 0.01258 77 3PZ -0.05820 0.03000 -0.10580 0.03040 0.03683 78 4XX 0.00005 -0.00066 0.00831 -0.00066 0.00100 79 4YY -0.00227 -0.00027 -0.00211 -0.00070 -0.00154 80 4ZZ -0.00540 -0.00298 0.00038 -0.00005 -0.00121 81 4XY 0.00853 -0.00648 0.00496 -0.00084 0.00145 82 4XZ -0.00202 -0.00353 0.00343 -0.00036 -0.00144 83 4YZ 0.00507 -0.00046 0.00950 -0.00241 -0.00199 84 10 C 1S -0.01413 -0.00506 -0.00046 0.00003 -0.00886 85 2S 0.03016 0.01120 0.00057 0.00168 0.01675 86 2PX 0.01886 0.22935 0.07277 -0.12350 -0.12742 87 2PY -0.01120 0.01045 -0.01418 -0.14004 0.01438 88 2PZ 0.04217 -0.10588 -0.07132 -0.15629 -0.07860 89 3S 0.04066 0.01676 0.00848 0.00238 0.05386 90 3PX -0.00187 0.10347 0.03532 -0.05634 -0.06030 91 3PY -0.00921 -0.00075 -0.01010 -0.06574 0.03118 92 3PZ 0.02042 -0.04048 -0.02580 -0.07072 -0.02688 93 4XX 0.00244 0.00087 -0.00016 -0.00463 -0.00345 94 4YY -0.00211 0.00104 -0.00009 -0.00205 -0.00505 95 4ZZ -0.00062 -0.00332 -0.00083 0.00507 0.00687 96 4XY -0.00151 -0.00302 -0.00088 0.00124 0.00779 97 4XZ -0.00131 0.00828 0.00353 -0.00199 0.00169 98 4YZ -0.00352 0.00015 0.00056 0.00272 0.00141 99 11 C 1S 0.01408 -0.00526 -0.00039 0.00002 0.00884 100 2S -0.03005 0.01163 0.00041 0.00170 -0.01670 101 2PX -0.01709 0.22959 0.07273 -0.12349 0.12746 102 2PY -0.01119 -0.01024 0.01419 0.14030 0.01413 103 2PZ -0.04285 -0.10527 -0.07151 -0.15611 0.07821 104 3S -0.04057 0.01737 0.00826 0.00245 -0.05372 105 3PX 0.00266 0.10347 0.03536 -0.05634 0.06031 106 3PY -0.00918 0.00086 0.01004 0.06583 0.03110 107 3PZ -0.02067 -0.04018 -0.02591 -0.07061 0.02675 108 4XX -0.00244 0.00088 -0.00018 -0.00463 0.00344 109 4YY 0.00213 0.00100 -0.00008 -0.00205 0.00505 110 4ZZ 0.00059 -0.00331 -0.00082 0.00507 -0.00687 111 4XY -0.00149 0.00303 0.00087 -0.00124 0.00780 112 4XZ 0.00136 0.00828 0.00354 -0.00201 -0.00165 113 4YZ -0.00352 -0.00009 -0.00058 -0.00273 0.00143 114 12 C 1S -0.02373 -0.00047 -0.00401 -0.00061 0.02735 115 2S 0.04991 -0.00124 0.00787 0.00103 -0.06299 116 2PX -0.01167 0.10551 0.03925 0.12506 0.10123 117 2PY 0.02915 -0.01669 0.00077 0.03488 0.25429 118 2PZ 0.02246 0.00094 0.04142 0.23682 -0.03065 119 3S 0.05785 0.01140 0.01705 0.01223 -0.09496 120 3PX -0.00295 0.04406 0.01129 0.03645 0.04774 121 3PY 0.00928 -0.01988 -0.00855 0.00699 0.07514 122 3PZ 0.02113 -0.00513 0.01315 0.08431 -0.00994 123 4XX -0.00268 -0.00004 0.00021 -0.00441 -0.00057 124 4YY 0.00333 0.00141 0.00082 0.00260 0.01170 125 4ZZ -0.00431 -0.00108 -0.00160 0.00349 -0.00279 126 4XY 0.00057 -0.00366 -0.00091 -0.00119 -0.00320 127 4XZ 0.00068 0.00388 0.00245 -0.00456 0.00024 128 4YZ -0.00092 0.00053 -0.00122 -0.00456 -0.00080 129 13 C 1S 0.01122 0.00113 -0.00258 0.00506 0.00674 130 2S -0.02101 -0.00206 0.00790 -0.01057 -0.01764 131 2PX 0.01426 0.00917 -0.03106 -0.15430 -0.12118 132 2PY -0.01119 -0.05712 -0.03600 -0.19632 0.01500 133 2PZ 0.03499 -0.05834 -0.01667 -0.07675 -0.16407 134 3S -0.03570 -0.00494 -0.00339 -0.01441 -0.02555 135 3PX -0.00009 0.00835 -0.01603 -0.06154 -0.01636 136 3PY 0.00462 -0.01739 -0.01224 -0.07220 0.03690 137 3PZ 0.01213 -0.02826 -0.00602 -0.02510 -0.03665 138 4XX -0.00008 0.00217 -0.00089 -0.00438 -0.00158 139 4YY 0.00214 0.00036 0.00117 0.00309 0.00778 140 4ZZ 0.00007 -0.00265 0.00011 0.00260 -0.00084 141 4XY 0.00197 -0.00174 -0.00026 -0.00081 -0.00670 142 4XZ -0.00022 -0.00064 0.00069 -0.00131 -0.00157 143 4YZ 0.00368 -0.00014 -0.00046 -0.00072 -0.01096 144 14 C 1S -0.01119 0.00130 -0.00259 0.00503 -0.00674 145 2S 0.02092 -0.00239 0.00791 -0.01051 0.01764 146 2PX -0.01409 0.00943 -0.03104 -0.15433 0.12078 147 2PY -0.01079 0.05736 0.03606 0.19653 0.01483 148 2PZ -0.03556 -0.05787 -0.01680 -0.07682 0.16405 149 3S 0.03568 -0.00548 -0.00328 -0.01427 0.02549 150 3PX 0.00025 0.00839 -0.01598 -0.06150 0.01622 151 3PY 0.00473 0.01738 0.01234 0.07225 0.03694 152 3PZ -0.01240 -0.02810 -0.00606 -0.02506 0.03670 153 4XX 0.00011 0.00217 -0.00088 -0.00437 0.00155 154 4YY -0.00215 0.00039 0.00116 0.00309 -0.00775 155 4ZZ -0.00008 -0.00265 0.00010 0.00260 0.00083 156 4XY 0.00199 0.00171 0.00027 0.00084 -0.00671 157 4XZ 0.00022 -0.00064 0.00069 -0.00131 0.00155 158 4YZ 0.00367 0.00010 0.00048 0.00075 -0.01098 159 15 C 1S 0.02374 -0.00075 -0.00389 -0.00058 -0.02738 160 2S -0.04996 -0.00065 0.00763 0.00097 0.06305 161 2PX 0.01251 0.10544 0.03938 0.12518 -0.10076 162 2PY 0.02925 0.01596 -0.00080 -0.03560 0.25437 163 2PZ -0.02251 0.00111 0.04121 0.23685 0.03147 164 3S -0.05780 0.01209 0.01676 0.01210 0.09505 165 3PX 0.00333 0.04405 0.01132 0.03651 -0.04759 166 3PY 0.00944 0.01965 0.00853 -0.00723 0.07516 167 3PZ -0.02117 -0.00491 0.01298 0.08431 0.01015 168 4XX 0.00268 -0.00006 0.00022 -0.00440 0.00056 169 4YY -0.00332 0.00146 0.00080 0.00260 -0.01168 170 4ZZ 0.00431 -0.00115 -0.00157 0.00350 0.00278 171 4XY 0.00060 0.00365 0.00091 0.00121 -0.00320 172 4XZ -0.00066 0.00388 0.00244 -0.00453 -0.00024 173 4YZ -0.00095 -0.00052 0.00121 0.00457 -0.00082 174 16 H 1S 0.03208 0.09938 0.02825 -0.06363 -0.08255 175 2S 0.02319 0.06356 0.00950 -0.04913 -0.07455 176 17 H 1S -0.02624 -0.12762 -0.05401 0.01227 -0.02420 177 2S -0.01239 -0.10021 -0.04360 0.00927 -0.01507 178 18 H 1S 0.03819 -0.00239 0.00464 0.01999 0.13987 179 2S 0.02419 0.00249 0.00599 0.01909 0.14214 180 19 H 1S -0.03399 0.00356 0.00874 0.01594 0.11255 181 2S -0.02850 0.00164 0.00532 0.01579 0.10985 182 20 H 1S 0.03403 0.00310 0.00884 0.01622 -0.11245 183 2S 0.02852 0.00127 0.00543 0.01605 -0.10974 184 21 H 1S -0.03818 -0.00174 0.00451 0.02010 -0.13988 185 2S -0.02415 0.00295 0.00591 0.01921 -0.14218 186 22 H 1S -0.03131 0.09975 0.02807 -0.06374 0.08252 187 2S -0.02267 0.06381 0.00940 -0.04923 0.07449 188 23 H 1S 0.02535 -0.12793 -0.05387 0.01212 0.02391 189 2S 0.01171 -0.10037 -0.04354 0.00916 0.01480 31 32 33 34 35 O O O O O Eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 1 1 C 1S -0.03130 -0.01592 0.00004 -0.00001 0.02086 2 2S 0.07641 0.03963 -0.00010 0.00002 -0.05254 3 2PX -0.15451 -0.07157 0.00018 0.00014 -0.06511 4 2PY -0.00015 -0.00007 -0.06906 -0.17976 -0.00049 5 2PZ -0.01800 0.00016 -0.00005 -0.00045 0.17946 6 3S 0.08257 0.04561 -0.00011 0.00006 -0.06789 7 3PX -0.06704 -0.03034 0.00008 0.00003 -0.00657 8 3PY -0.00002 -0.00002 -0.02100 -0.00551 -0.00005 9 3PZ -0.02675 0.00026 -0.00001 -0.00007 0.04819 10 4XX -0.00402 -0.00156 0.00001 0.00003 -0.01843 11 4YY -0.01126 -0.00388 0.00001 -0.00001 0.00293 12 4ZZ 0.01304 0.00460 -0.00002 -0.00001 0.01775 13 4XY 0.00001 0.00001 0.01650 0.01812 0.00002 14 4XZ 0.00786 0.00305 0.00001 0.00002 -0.00390 15 4YZ -0.00002 -0.00001 -0.00763 0.01714 0.00003 16 2 C 1S 0.01693 0.00694 0.01727 0.03094 -0.00018 17 2S -0.03775 -0.01691 -0.03513 -0.07034 0.00331 18 2PX 0.11957 0.02819 0.05561 -0.07470 0.12374 19 2PY 0.23122 0.11830 -0.00856 0.00385 -0.18236 20 2PZ -0.09943 -0.03287 -0.08246 -0.04446 -0.12788 21 3S -0.05899 -0.02342 -0.07135 -0.10615 0.00133 22 3PX 0.05942 0.01765 0.05559 0.00835 0.08675 23 3PY 0.05980 0.02882 0.01925 0.05226 -0.05854 24 3PZ -0.04600 -0.00576 -0.03757 0.01269 -0.08085 25 4XX 0.01016 0.00359 0.00610 -0.00544 0.00037 26 4YY -0.00909 -0.00439 0.00396 0.01150 0.00545 27 4ZZ 0.00694 0.00473 -0.00790 -0.00272 -0.00895 28 4XY -0.00673 -0.00169 0.00605 0.00332 -0.00188 29 4XZ 0.00730 0.00268 -0.00250 -0.00899 -0.00649 30 4YZ -0.00409 -0.00263 -0.00410 0.00352 0.00623 31 3 C 1S 0.01686 0.00693 -0.01728 -0.03096 -0.00037 32 2S -0.03762 -0.01687 0.03515 0.07037 0.00373 33 2PX 0.11954 0.02813 -0.05561 0.07395 0.12410 34 2PY -0.23103 -0.11824 -0.00815 0.00326 0.18262 35 2PZ -0.09972 -0.03293 0.08244 0.04500 -0.12749 36 3S -0.05874 -0.02338 0.07139 0.10616 0.00186 37 3PX 0.05941 0.01759 -0.05557 -0.00885 0.08671 38 3PY -0.05960 -0.02879 0.01931 0.05213 0.05873 39 3PZ -0.04601 -0.00576 0.03759 -0.01229 -0.08095 40 4XX 0.01016 0.00358 -0.00614 0.00542 0.00042 41 4YY -0.00910 -0.00439 -0.00393 -0.01153 0.00542 42 4ZZ 0.00694 0.00474 0.00788 0.00277 -0.00899 43 4XY 0.00676 0.00171 0.00604 0.00328 0.00188 44 4XZ 0.00734 0.00270 0.00250 0.00901 -0.00647 45 4YZ 0.00405 0.00260 -0.00414 0.00351 -0.00617 46 4 H 1S -0.05865 -0.02633 0.00008 0.00017 -0.10327 47 2S -0.06678 -0.02973 0.00008 0.00017 -0.09891 48 5 H 1S 0.05620 0.02390 -0.00005 -0.00024 0.12005 49 2S 0.05454 0.01111 -0.00002 -0.00029 0.15193 50 6 H 1S 0.10334 0.05197 0.00686 -0.00521 -0.04074 51 2S 0.09581 0.05555 0.01345 0.00968 -0.05580 52 7 H 1S 0.10330 0.05192 -0.00698 0.00530 -0.04083 53 2S 0.09584 0.05551 -0.01360 -0.00953 -0.05601 54 8 O 1S 0.03755 0.01426 0.01754 0.03613 -0.01833 55 2S -0.07471 -0.02610 -0.03952 -0.07273 0.03579 56 2PX -0.04364 -0.02405 -0.17532 -0.06761 0.13874 57 2PY 0.20931 0.08351 0.09659 0.41189 -0.10515 58 2PZ -0.11666 -0.03156 0.20976 -0.03269 -0.09836 59 3S -0.17881 -0.07436 -0.06316 -0.13346 0.08423 60 3PX -0.02998 -0.01458 -0.12780 -0.04969 0.09604 61 3PY 0.12869 0.05042 0.06152 0.27496 -0.06861 62 3PZ -0.07688 -0.02148 0.13970 -0.02342 -0.06061 63 4XX -0.00403 -0.00040 0.00513 -0.00059 -0.01005 64 4YY 0.01544 0.00641 0.00345 0.02030 -0.00693 65 4ZZ 0.00532 0.00242 -0.00345 -0.00183 0.00747 66 4XY -0.00010 0.00002 -0.00860 -0.00813 0.00210 67 4XZ 0.00067 0.00041 -0.00243 0.00198 0.00135 68 4YZ -0.00248 0.00082 0.00772 -0.00312 -0.00643 69 9 O 1S 0.03748 0.01423 -0.01761 -0.03613 -0.01848 70 2S -0.07457 -0.02602 0.03965 0.07274 0.03609 71 2PX -0.04365 -0.02383 0.17533 0.06739 0.13843 72 2PY -0.20855 -0.08325 0.09729 0.41169 0.10692 73 2PZ -0.11715 -0.03198 -0.20943 0.03396 -0.09741 74 3S -0.17848 -0.07423 0.06348 0.13352 0.08472 75 3PX -0.02997 -0.01442 0.12781 0.04953 0.09585 76 3PY -0.12822 -0.05026 0.06196 0.27482 0.06980 77 3PZ -0.07720 -0.02176 -0.13946 0.02423 -0.05995 78 4XX -0.00403 -0.00041 -0.00513 0.00062 -0.01003 79 4YY 0.01540 0.00640 -0.00350 -0.02028 -0.00703 80 4ZZ 0.00533 0.00242 0.00346 0.00179 0.00748 81 4XY 0.00010 -0.00003 -0.00860 -0.00813 -0.00211 82 4XZ 0.00067 0.00041 0.00242 -0.00200 0.00134 83 4YZ 0.00250 -0.00080 0.00771 -0.00319 0.00637 84 10 C 1S 0.00306 -0.02068 -0.00248 0.00130 -0.00273 85 2S -0.00755 0.04515 -0.00038 -0.00386 0.00795 86 2PX 0.08140 -0.04497 0.15612 -0.08164 0.08054 87 2PY -0.07395 0.21906 0.01025 -0.00242 -0.04208 88 2PZ 0.00718 -0.16412 -0.09247 0.04280 -0.06547 89 3S -0.00382 0.08484 0.04617 0.00040 -0.00094 90 3PX 0.03287 -0.01854 0.06146 -0.02249 0.03266 91 3PY -0.03473 0.09039 0.04173 -0.01339 -0.01871 92 3PZ 0.01613 -0.08308 -0.06034 0.02688 -0.02481 93 4XX 0.00435 -0.01048 0.00124 -0.00089 0.00330 94 4YY -0.00170 0.00682 -0.00237 0.00079 -0.00059 95 4ZZ -0.00111 -0.00221 -0.00012 0.00015 -0.00286 96 4XY -0.00074 0.00051 -0.01122 0.00585 -0.00004 97 4XZ 0.00446 0.00228 0.00668 -0.00434 0.00976 98 4YZ 0.00023 0.00023 0.00379 -0.00185 0.00001 99 11 C 1S 0.00304 -0.02069 0.00250 -0.00129 -0.00271 100 2S -0.00754 0.04517 0.00033 0.00384 0.00791 101 2PX 0.08103 -0.04553 -0.15593 0.08124 0.08081 102 2PY 0.07387 -0.21881 0.01066 -0.00271 0.04213 103 2PZ 0.00721 -0.16445 0.09244 -0.04251 -0.06577 104 3S -0.00359 0.08488 -0.04626 -0.00039 -0.00109 105 3PX 0.03262 -0.01876 -0.06140 0.02233 0.03265 106 3PY 0.03460 -0.09029 0.04187 -0.01349 0.01863 107 3PZ 0.01603 -0.08321 0.06037 -0.02679 -0.02507 108 4XX 0.00434 -0.01049 -0.00121 0.00087 0.00329 109 4YY -0.00171 0.00682 0.00235 -0.00078 -0.00059 110 4ZZ -0.00109 -0.00219 0.00011 -0.00013 -0.00285 111 4XY 0.00071 -0.00054 -0.01121 0.00584 0.00004 112 4XZ 0.00448 0.00226 -0.00668 0.00431 0.00979 113 4YZ -0.00023 -0.00022 0.00379 -0.00186 -0.00003 114 12 C 1S -0.00341 -0.00258 0.00624 -0.00441 -0.00780 115 2S 0.00589 0.00661 -0.01856 0.01271 0.01958 116 2PX -0.00270 0.01285 -0.05244 0.01335 -0.09606 117 2PY 0.01264 -0.05056 0.13681 -0.05859 -0.02144 118 2PZ 0.01557 0.03911 0.03094 -0.01277 0.06742 119 3S 0.01611 0.01090 0.01217 -0.01659 0.01463 120 3PX -0.00168 -0.01059 -0.05387 0.02963 -0.05664 121 3PY 0.00478 -0.00968 0.01686 -0.00962 -0.00987 122 3PZ 0.00691 -0.01469 0.01458 -0.00032 0.04231 123 4XX -0.00094 0.00034 -0.00514 0.00164 0.00136 124 4YY 0.00195 -0.00345 0.00662 -0.00264 -0.00411 125 4ZZ -0.00150 0.00076 -0.00027 -0.00009 -0.00218 126 4XY 0.00436 -0.00588 0.00129 -0.00026 0.00134 127 4XZ 0.00133 0.00136 -0.00401 0.00233 0.00625 128 4YZ 0.00223 -0.01023 -0.00121 0.00048 -0.00250 129 13 C 1S -0.00999 0.01763 0.01081 -0.00560 -0.00513 130 2S 0.02443 -0.04015 -0.02192 0.00830 0.01110 131 2PX 0.02182 -0.07870 -0.05005 0.02605 -0.06464 132 2PY -0.11440 0.19136 0.00076 0.00025 0.08211 133 2PZ 0.06222 -0.09307 -0.01733 0.01594 0.08560 134 3S 0.01839 -0.06649 -0.07763 0.05444 0.01071 135 3PX 0.00346 -0.03122 -0.03151 0.02542 -0.03989 136 3PY -0.03872 0.05040 0.01272 -0.00315 0.03212 137 3PZ 0.02365 -0.02968 -0.01967 0.01887 0.04550 138 4XX -0.00311 0.00315 -0.00322 0.00087 -0.00326 139 4YY 0.00325 -0.00571 0.00485 -0.00224 -0.00107 140 4ZZ -0.00360 0.00915 0.00062 -0.00080 0.00377 141 4XY 0.00094 -0.00115 -0.00196 0.00122 0.00182 142 4XZ -0.00264 0.00609 -0.00205 0.00113 0.00291 143 4YZ 0.00079 -0.00279 0.00018 0.00079 -0.00156 144 14 C 1S -0.00998 0.01764 -0.01085 0.00564 -0.00509 145 2S 0.02441 -0.04018 0.02198 -0.00838 0.01104 146 2PX 0.02165 -0.07903 0.05001 -0.02578 -0.06484 147 2PY 0.11427 -0.19118 0.00063 0.00066 -0.08216 148 2PZ 0.06194 -0.09363 0.01759 -0.01638 0.08532 149 3S 0.01827 -0.06650 0.07774 -0.05449 0.01044 150 3PX 0.00344 -0.03128 0.03148 -0.02523 -0.04003 151 3PY 0.03853 -0.05037 0.01263 -0.00297 -0.03214 152 3PZ 0.02355 -0.02982 0.01981 -0.01911 0.04532 153 4XX -0.00311 0.00315 0.00320 -0.00085 -0.00326 154 4YY 0.00326 -0.00571 -0.00484 0.00223 -0.00106 155 4ZZ -0.00360 0.00916 -0.00062 0.00078 0.00378 156 4XY -0.00092 0.00115 -0.00198 0.00124 -0.00182 157 4XZ -0.00265 0.00609 0.00204 -0.00114 0.00289 158 4YZ -0.00074 0.00278 0.00017 0.00078 0.00156 159 15 C 1S -0.00335 -0.00253 -0.00621 0.00443 -0.00776 160 2S 0.00574 0.00650 0.01851 -0.01277 0.01949 161 2PX -0.00230 0.01315 0.05232 -0.01295 -0.09590 162 2PY -0.01314 0.05023 0.13675 -0.05869 0.02120 163 2PZ 0.01540 0.03910 -0.03071 0.01245 0.06722 164 3S 0.01601 0.01072 -0.01231 0.01655 0.01467 165 3PX -0.00148 -0.01044 0.05377 -0.02936 -0.05670 166 3PY -0.00482 0.00964 0.01680 -0.00959 0.00985 167 3PZ 0.00693 -0.01472 -0.01452 0.00017 0.04220 168 4XX -0.00094 0.00035 0.00515 -0.00165 0.00137 169 4YY 0.00198 -0.00348 -0.00663 0.00266 -0.00410 170 4ZZ -0.00151 0.00077 0.00025 0.00011 -0.00218 171 4XY -0.00434 0.00588 0.00127 -0.00024 -0.00136 172 4XZ 0.00133 0.00139 0.00402 -0.00236 0.00623 173 4YZ -0.00222 0.01021 -0.00124 0.00048 0.00249 174 16 H 1S 0.06100 -0.08533 0.08491 -0.04668 0.05425 175 2S 0.04171 -0.08590 0.09787 -0.06880 0.05655 176 17 H 1S -0.02000 -0.07958 0.11103 -0.05640 -0.05840 177 2S -0.02528 -0.07522 0.09572 -0.05351 -0.06197 178 18 H 1S 0.01373 -0.03215 0.07866 -0.03228 -0.02014 179 2S 0.00995 -0.03598 0.08720 -0.02896 -0.02225 180 19 H 1S -0.06127 0.11459 0.01197 -0.01069 0.01676 181 2S -0.05792 0.11951 0.00969 -0.00878 0.01661 182 20 H 1S -0.06098 0.11478 -0.01203 0.01064 0.01683 183 2S -0.05766 0.11970 -0.00976 0.00873 0.01668 184 21 H 1S 0.01400 -0.03202 -0.07864 0.03237 -0.02004 185 2S 0.01027 -0.03583 -0.08718 0.02910 -0.02216 186 22 H 1S 0.06076 -0.08570 -0.08461 0.04635 0.05431 187 2S 0.04157 -0.08624 -0.09755 0.06846 0.05685 188 23 H 1S -0.02009 -0.07988 -0.11101 0.05663 -0.05807 189 2S -0.02537 -0.07548 -0.09571 0.05376 -0.06170 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 1 1 C 1S 0.00001 -0.00001 0.00483 -0.00072 -0.00006 2 2S -0.00003 0.00004 -0.01384 0.00373 0.00015 3 2PX -0.00005 0.00006 -0.03285 0.07146 -0.00066 4 2PY -0.01500 0.00165 -0.00005 0.00011 -0.00728 5 2PZ 0.00010 -0.00021 0.08195 -0.11325 0.00028 6 3S -0.00002 0.00006 -0.01436 0.00065 0.00032 7 3PX -0.00002 0.00000 -0.00508 0.00275 -0.00012 8 3PY 0.01074 0.00629 -0.00004 0.00004 -0.01238 9 3PZ 0.00005 -0.00004 0.02067 -0.01323 -0.00048 10 4XX -0.00001 0.00002 -0.00861 0.01578 -0.00016 11 4YY -0.00002 0.00000 -0.00006 0.00385 -0.00001 12 4ZZ 0.00003 -0.00002 0.00936 -0.02004 0.00017 13 4XY -0.00912 -0.00346 0.00001 -0.00001 0.00582 14 4XZ -0.00001 0.00000 -0.00053 -0.00059 0.00000 15 4YZ 0.01719 0.00727 -0.00002 0.00005 -0.00599 16 2 C 1S -0.00396 -0.00534 0.00347 -0.01310 0.00034 17 2S 0.01442 0.00848 -0.00543 0.03296 -0.00340 18 2PX -0.06828 -0.04164 0.04079 -0.03639 -0.07706 19 2PY 0.02120 0.01557 -0.07047 0.02280 -0.01289 20 2PZ 0.03294 0.00489 -0.01760 -0.00902 0.10275 21 3S -0.03882 0.03301 -0.01014 0.03765 -0.00083 22 3PX -0.06165 -0.01591 0.02914 -0.01484 -0.08159 23 3PY 0.04194 0.00393 -0.02059 0.01826 0.01858 24 3PZ 0.00488 0.02492 -0.01764 0.00816 0.07161 25 4XX -0.01179 -0.00672 0.00324 -0.01370 0.00976 26 4YY 0.00249 0.00148 0.00236 0.00225 -0.00212 27 4ZZ 0.00723 0.00412 -0.00537 0.00947 -0.00523 28 4XY -0.00318 -0.00174 -0.00108 -0.00084 -0.00508 29 4XZ 0.00162 -0.00017 -0.00258 0.00410 -0.00508 30 4YZ 0.00351 0.00071 0.00252 -0.00146 0.00732 31 3 C 1S 0.00395 0.00530 0.00344 -0.01308 -0.00060 32 2S -0.01440 -0.00842 -0.00535 0.03295 0.00383 33 2PX 0.06825 0.04134 0.04072 -0.03641 0.07357 34 2PY 0.02143 0.01521 0.07047 -0.02274 -0.01415 35 2PZ -0.03278 -0.00476 -0.01747 -0.00901 -0.10002 36 3S 0.03890 -0.03289 -0.01002 0.03745 0.00274 37 3PX 0.06154 0.01570 0.02903 -0.01481 0.07946 38 3PY 0.04198 0.00386 0.02064 -0.01831 0.01749 39 3PZ -0.00477 -0.02478 -0.01759 0.00800 -0.06961 40 4XX 0.01181 0.00669 0.00323 -0.01366 -0.00958 41 4YY -0.00250 -0.00149 0.00236 0.00225 0.00208 42 4ZZ -0.00725 -0.00409 -0.00537 0.00946 0.00506 43 4XY -0.00319 -0.00175 0.00107 0.00084 -0.00525 44 4XZ -0.00162 0.00018 -0.00258 0.00409 0.00501 45 4YZ 0.00352 0.00073 -0.00250 0.00144 0.00750 46 4 H 1S -0.00006 0.00010 -0.04717 0.08542 -0.00082 47 2S -0.00006 0.00011 -0.05044 0.11073 -0.00129 48 5 H 1S 0.00006 -0.00016 0.05915 -0.10843 0.00081 49 2S 0.00006 -0.00021 0.07279 -0.14170 0.00147 50 6 H 1S 0.01301 0.01737 -0.03249 0.04370 -0.06525 51 2S 0.00235 0.01924 -0.03081 0.03406 -0.07046 52 7 H 1S -0.01320 -0.01720 -0.03246 0.04361 0.06492 53 2S -0.00251 -0.01906 -0.03075 0.03388 0.06953 54 8 O 1S 0.00438 0.00154 -0.00621 0.00386 0.00237 55 2S -0.00428 -0.00466 0.01233 -0.00699 -0.00188 56 2PX 0.17429 0.06310 0.06102 -0.10702 -0.07019 57 2PY 0.09827 0.05460 -0.03250 0.00039 -0.00138 58 2PZ -0.24697 -0.11945 -0.06045 0.16821 0.07269 59 3S -0.03599 0.00553 0.02750 -0.02261 -0.02651 60 3PX 0.13322 0.04299 0.04350 -0.07736 -0.05916 61 3PY 0.06153 0.03948 -0.02187 -0.00022 -0.00644 62 3PZ -0.16749 -0.08404 -0.04194 0.12540 0.06458 63 4XX -0.00451 -0.00312 -0.00400 0.00661 -0.00113 64 4YY 0.00626 0.00198 -0.00166 0.00056 0.00074 65 4ZZ 0.00320 0.00021 0.00220 -0.00374 0.00436 66 4XY 0.00616 0.00148 0.00084 -0.00285 -0.00238 67 4XZ 0.00109 0.00036 0.00081 -0.00131 0.00042 68 4YZ -0.01006 -0.00527 -0.00312 0.00633 0.00284 69 9 O 1S -0.00440 -0.00150 -0.00621 0.00387 -0.00227 70 2S 0.00432 0.00459 0.01234 -0.00699 0.00178 71 2PX -0.17403 -0.06330 0.06127 -0.10737 0.07344 72 2PY 0.09800 0.05427 0.03244 -0.00047 -0.00172 73 2PZ 0.24705 0.11995 -0.06074 0.16878 -0.07652 74 3S 0.03614 -0.00568 0.02746 -0.02272 0.02545 75 3PX -0.13305 -0.04314 0.04370 -0.07761 0.06185 76 3PY 0.06135 0.03926 0.02182 0.00018 -0.00655 77 3PZ 0.16752 0.08439 -0.04213 0.12582 -0.06768 78 4XX 0.00450 0.00314 -0.00401 0.00662 0.00118 79 4YY -0.00624 -0.00195 -0.00166 0.00057 -0.00068 80 4ZZ -0.00322 -0.00023 0.00221 -0.00374 -0.00432 81 4XY 0.00615 0.00148 -0.00085 0.00286 -0.00251 82 4XZ -0.00109 -0.00037 0.00081 -0.00132 -0.00043 83 4YZ -0.01006 -0.00529 0.00312 -0.00634 0.00291 84 10 C 1S -0.01000 0.00304 -0.00648 0.00204 0.00761 85 2S 0.02399 -0.00988 0.01907 -0.00729 -0.00955 86 2PX 0.14175 0.16967 -0.00731 0.05510 0.07896 87 2PY -0.01339 0.00980 0.27373 0.09267 -0.01329 88 2PZ -0.17306 0.18132 0.03500 0.01716 -0.03479 89 3S 0.05249 -0.02789 0.00786 -0.01562 -0.09938 90 3PX 0.07491 0.08643 -0.00310 0.01740 0.04023 91 3PY -0.01200 -0.00247 0.13289 0.06106 -0.01258 92 3PZ -0.06062 0.11410 0.03314 -0.01008 -0.01861 93 4XX -0.00130 0.00941 -0.00759 0.00247 0.00623 94 4YY -0.00038 -0.00084 0.01218 0.00278 0.00396 95 4ZZ -0.00065 -0.00559 -0.00678 -0.00718 -0.00914 96 4XY -0.00983 -0.01125 0.00067 0.00032 -0.00313 97 4XZ 0.00980 0.00249 -0.00308 0.00570 0.01273 98 4YZ 0.01005 -0.01133 0.00381 0.00205 0.00325 99 11 C 1S 0.00999 -0.00301 -0.00650 0.00205 -0.00742 100 2S -0.02396 0.00981 0.01914 -0.00735 0.00911 101 2PX -0.14198 -0.16969 -0.00778 0.05491 -0.07881 102 2PY -0.01401 0.01096 -0.27371 -0.09276 -0.01313 103 2PZ 0.17320 -0.18141 0.03379 0.01728 0.03547 104 3S -0.05245 0.02785 0.00799 -0.01553 0.09874 105 3PX -0.07500 -0.08641 -0.00330 0.01724 -0.04002 106 3PY -0.01224 -0.00185 -0.13289 -0.06116 -0.01252 107 3PZ 0.06070 -0.11422 0.03255 -0.01019 0.01914 108 4XX 0.00130 -0.00940 -0.00761 0.00246 -0.00616 109 4YY 0.00038 0.00084 0.01219 0.00278 -0.00401 110 4ZZ 0.00066 0.00559 -0.00679 -0.00717 0.00916 111 4XY -0.00981 -0.01124 -0.00068 -0.00034 -0.00311 112 4XZ -0.00984 -0.00255 -0.00308 0.00569 -0.01279 113 4YZ 0.01005 -0.01132 -0.00383 -0.00202 0.00326 114 12 C 1S 0.01045 0.00120 0.00071 0.01250 -0.01316 115 2S -0.02700 0.00310 -0.00762 -0.02323 0.02799 116 2PX -0.08833 0.10025 0.06224 -0.12499 0.25663 117 2PY 0.05383 -0.02393 0.18182 0.07740 -0.08085 118 2PZ -0.10188 0.23184 -0.05520 0.04034 -0.16022 119 3S -0.02202 -0.05085 0.02052 -0.06305 0.04191 120 3PX -0.04255 0.04290 0.02763 -0.07266 0.19399 121 3PY 0.01143 0.02955 0.04901 0.05959 -0.02297 122 3PZ -0.03870 0.09635 -0.02279 0.03563 -0.14736 123 4XX 0.00064 -0.00141 -0.00778 0.01108 -0.00714 124 4YY 0.00227 -0.00269 0.02072 0.00379 -0.00187 125 4ZZ -0.00156 0.00579 -0.00930 -0.01078 0.00808 126 4XY 0.00278 -0.00455 0.00178 0.00378 -0.00204 127 4XZ -0.00615 -0.00382 -0.00469 -0.00194 -0.00297 128 4YZ 0.00327 -0.00689 -0.00265 -0.00445 0.00137 129 13 C 1S 0.00477 0.00273 -0.00195 -0.01122 0.00593 130 2S -0.00548 -0.01589 0.00788 0.02351 -0.01975 131 2PX 0.05009 -0.14864 0.00048 -0.19328 0.11835 132 2PY 0.00419 -0.01629 -0.21060 -0.00894 -0.02856 133 2PZ 0.05501 -0.12127 -0.02535 0.20524 -0.15025 134 3S -0.04964 0.07021 -0.00317 0.05565 0.04866 135 3PX 0.00367 -0.02666 -0.00330 -0.12740 0.11974 136 3PY 0.02026 -0.04047 -0.07796 0.00521 -0.07355 137 3PZ 0.00493 -0.00322 -0.02240 0.13578 -0.09081 138 4XX -0.00021 -0.00153 -0.00352 -0.00664 0.01021 139 4YY 0.00207 -0.00039 0.00855 0.00362 -0.00346 140 4ZZ -0.00243 0.00732 -0.00762 0.00065 -0.00540 141 4XY 0.00501 -0.01191 0.00291 0.00791 0.00670 142 4XZ -0.00311 0.00450 -0.00648 -0.00104 0.00070 143 4YZ 0.00531 -0.00994 0.00311 -0.00355 -0.01178 144 14 C 1S -0.00475 -0.00272 -0.00197 -0.01118 -0.00588 145 2S 0.00544 0.01587 0.00794 0.02342 0.01957 146 2PX -0.04961 0.14851 0.00129 -0.19363 -0.12099 147 2PY 0.00476 -0.01704 0.21059 0.00887 -0.02896 148 2PZ -0.05549 0.12134 -0.02464 0.20507 0.15201 149 3S 0.04963 -0.07021 -0.00330 0.05538 -0.04910 150 3PX -0.00337 0.02658 -0.00305 -0.12762 -0.12192 151 3PY 0.02043 -0.04065 0.07787 -0.00532 -0.07363 152 3PZ -0.00518 0.00322 -0.02224 0.13569 0.09202 153 4XX 0.00024 0.00151 -0.00351 -0.00666 -0.01016 154 4YY -0.00208 0.00042 0.00856 0.00363 0.00345 155 4ZZ 0.00242 -0.00733 -0.00766 0.00067 0.00533 156 4XY 0.00501 -0.01190 -0.00294 -0.00787 0.00664 157 4XZ 0.00311 -0.00451 -0.00650 -0.00105 -0.00073 158 4YZ 0.00529 -0.00991 -0.00311 0.00357 -0.01170 159 15 C 1S -0.01042 -0.00116 0.00074 0.01246 0.01316 160 2S 0.02693 -0.00317 -0.00768 -0.02320 -0.02820 161 2PX 0.08885 -0.10029 0.06171 -0.12504 -0.25621 162 2PY 0.05332 -0.02304 -0.18180 -0.07747 -0.08078 163 2PZ 0.10145 -0.23177 -0.05642 0.04056 0.15970 164 3S 0.02191 0.05067 0.02047 -0.06273 -0.04092 165 3PX 0.04283 -0.04285 0.02746 -0.07272 -0.19388 166 3PY 0.01127 0.02988 -0.04893 -0.05948 -0.02246 167 3PZ 0.03849 -0.09627 -0.02326 0.03575 0.14668 168 4XX -0.00064 0.00142 -0.00776 0.01106 0.00732 169 4YY -0.00224 0.00266 0.02072 0.00379 0.00181 170 4ZZ 0.00156 -0.00578 -0.00930 -0.01077 -0.00817 171 4XY 0.00278 -0.00456 -0.00176 -0.00378 -0.00203 172 4XZ 0.00614 0.00380 -0.00470 -0.00194 0.00289 173 4YZ 0.00325 -0.00689 0.00269 0.00449 0.00139 174 16 H 1S 0.06152 0.13920 -0.06434 0.01834 0.06726 175 2S 0.01785 0.12497 -0.06718 0.04700 0.11820 176 17 H 1S 0.14069 -0.00324 -0.03772 -0.04866 0.08671 177 2S 0.14968 0.00244 -0.04305 -0.04219 0.10217 178 18 H 1S 0.02705 -0.02580 0.15222 0.03718 -0.02201 179 2S 0.04179 -0.03591 0.16874 0.04303 -0.05206 180 19 H 1S -0.05630 0.12082 -0.06906 -0.02899 0.02586 181 2S -0.06645 0.15123 -0.08084 -0.03241 0.05063 182 20 H 1S 0.05618 -0.12065 -0.06952 -0.02882 -0.02582 183 2S 0.06630 -0.15105 -0.08139 -0.03221 -0.05060 184 21 H 1S -0.02680 0.02542 0.15226 0.03725 0.02175 185 2S -0.04149 0.03553 0.16883 0.04313 0.05180 186 22 H 1S -0.06161 -0.13916 -0.06468 0.01828 -0.06717 187 2S -0.01798 -0.12494 -0.06761 0.04703 -0.11844 188 23 H 1S -0.14060 0.00358 -0.03751 -0.04884 -0.08642 189 2S -0.14960 -0.00206 -0.04284 -0.04244 -0.10144 41 42 43 44 45 O V V V V Eigenvalues -- -0.18559 -0.00698 0.01019 0.08378 0.11232 1 1 C 1S 0.00840 0.00000 0.00001 0.05870 0.04877 2 2S -0.02051 -0.00330 0.00002 -0.10857 -0.07175 3 2PX 0.07240 0.00106 0.00002 -0.05304 -0.05282 4 2PY -0.00005 0.00037 0.06588 0.00020 -0.00071 5 2PZ -0.02598 0.02193 -0.00014 -0.19214 -0.16873 6 3S -0.04374 0.02249 -0.00029 -0.80840 -0.80834 7 3PX 0.01173 0.01857 -0.00013 -0.17783 -0.14549 8 3PY -0.00017 0.00066 0.11951 0.00055 -0.00177 9 3PZ 0.05634 0.04081 -0.00021 -0.48231 -0.43508 10 4XX 0.01839 0.00012 0.00001 0.01075 0.00338 11 4YY 0.00229 0.00337 -0.00001 0.00118 -0.00217 12 4ZZ -0.01982 -0.00331 0.00001 0.00492 0.00639 13 4XY 0.00004 0.00010 0.01363 0.00000 -0.00004 14 4XZ 0.00044 0.00052 0.00000 -0.00824 -0.00557 15 4YZ -0.00002 -0.00005 -0.00627 0.00000 -0.00006 16 2 C 1S 0.01568 0.01135 -0.05226 0.01391 -0.00955 17 2S -0.02653 -0.03715 0.11202 -0.04165 0.00080 18 2PX 0.21941 0.15693 -0.23832 0.01564 -0.06800 19 2PY -0.08627 -0.03323 0.07445 -0.03087 0.05601 20 2PZ -0.17628 -0.09751 0.21035 0.03477 -0.11985 21 3S -0.11608 0.00432 0.27520 -0.14110 0.29374 22 3PX 0.14271 0.20098 -0.31644 0.07911 -0.14898 23 3PY -0.07591 -0.00631 0.23626 -0.04992 0.12573 24 3PZ -0.13541 -0.07913 0.11758 0.10453 -0.27829 25 4XX -0.00829 0.00551 -0.00427 0.00188 0.00358 26 4YY 0.00088 -0.00100 -0.00408 -0.00078 -0.00561 27 4ZZ 0.01022 0.00180 -0.00641 0.00346 -0.00125 28 4XY -0.01166 -0.01376 -0.01134 -0.00153 0.00285 29 4XZ 0.00276 -0.01147 -0.00568 -0.00155 0.00415 30 4YZ 0.01263 0.01072 0.00810 -0.00259 0.01276 31 3 C 1S 0.01555 0.01197 0.05199 0.01388 -0.00966 32 2S -0.02622 -0.03853 -0.11129 -0.04163 0.00112 33 2PX 0.22057 0.16044 0.23626 0.01560 -0.06722 34 2PY 0.08637 0.03444 0.07418 0.03081 -0.05614 35 2PZ -0.17789 -0.10064 -0.20918 0.03482 -0.11981 36 3S -0.11561 0.00135 -0.27448 -0.14062 0.29371 37 3PX 0.14401 0.20514 0.31372 0.07928 -0.14831 38 3PY 0.07634 0.00921 0.23628 0.04989 -0.12697 39 3PZ -0.13668 -0.08088 -0.11653 0.10461 -0.27860 40 4XX -0.00847 0.00552 0.00417 0.00188 0.00358 41 4YY 0.00095 -0.00093 0.00405 -0.00080 -0.00555 42 4ZZ 0.01026 0.00186 0.00642 0.00347 -0.00131 43 4XY 0.01157 0.01361 -0.01154 0.00153 -0.00289 44 4XZ 0.00286 -0.01136 0.00582 -0.00154 0.00410 45 4YZ -0.01252 -0.01060 0.00821 0.00258 -0.01278 46 4 H 1S 0.09040 0.00387 0.00000 0.03350 0.02902 47 2S 0.14839 0.00365 0.00006 0.46158 0.43007 48 5 H 1S -0.08856 -0.01615 0.00008 0.02913 0.04102 49 2S -0.16268 -0.08582 0.00066 0.84968 0.84377 50 6 H 1S 0.00936 -0.02460 -0.06317 0.00918 -0.03347 51 2S 0.03969 -0.06210 -0.35355 0.28059 -0.60339 52 7 H 1S 0.01034 -0.02369 0.06331 0.00916 -0.03371 53 2S 0.04069 -0.05759 0.35391 0.28053 -0.60497 54 8 O 1S -0.00596 0.00563 -0.01760 0.01155 -0.00890 55 2S 0.00546 -0.00796 0.04334 -0.03192 0.00965 56 2PX -0.18635 -0.01709 -0.12499 0.01593 -0.06035 57 2PY -0.02681 -0.01480 0.01599 -0.01249 0.02697 58 2PZ 0.21764 0.08137 0.08155 0.00351 -0.00499 59 3S 0.06502 -0.07321 0.11259 -0.11304 0.11943 60 3PX -0.15667 -0.00602 -0.10861 0.03686 -0.07027 61 3PY -0.01206 -0.02626 0.00836 -0.07050 0.05081 62 3PZ 0.17841 0.09861 0.09473 0.04656 0.02209 63 4XX -0.00411 -0.00197 -0.01482 -0.00271 -0.00454 64 4YY -0.00348 0.00091 0.00162 -0.00299 -0.00380 65 4ZZ -0.00100 0.00598 0.00721 -0.00046 -0.00315 66 4XY -0.00707 0.00050 -0.00326 0.00060 0.00354 67 4XZ 0.00027 -0.00121 -0.00156 -0.01157 -0.00504 68 4YZ 0.00295 -0.00121 0.00246 -0.00326 -0.00296 69 9 O 1S -0.00601 0.00585 0.01753 0.01155 -0.00924 70 2S 0.00551 -0.00851 -0.04324 -0.03194 0.01019 71 2PX -0.18526 -0.01518 0.12507 0.01591 -0.06012 72 2PY 0.02645 0.01484 0.01590 0.01249 -0.02741 73 2PZ 0.21654 0.08008 -0.08239 0.00357 -0.00474 74 3S 0.06542 -0.07443 -0.11151 -0.11299 0.12318 75 3PX -0.15570 -0.00438 0.10851 0.03680 -0.06984 76 3PY 0.01169 0.02614 0.00814 0.07042 -0.05182 77 3PZ 0.17742 0.09717 -0.09585 0.04667 0.02254 78 4XX -0.00409 -0.00177 0.01484 -0.00272 -0.00467 79 4YY -0.00348 0.00088 -0.00164 -0.00301 -0.00385 80 4ZZ -0.00108 0.00587 -0.00727 -0.00046 -0.00329 81 4XY 0.00703 -0.00055 -0.00326 -0.00058 -0.00353 82 4XZ 0.00027 -0.00119 0.00157 -0.01156 -0.00509 83 4YZ -0.00292 0.00123 0.00245 0.00326 0.00295 84 10 C 1S -0.01149 0.01402 -0.01552 0.05242 0.00924 85 2S 0.02694 -0.02538 0.03249 -0.07735 -0.00302 86 2PX -0.00680 0.01012 -0.02064 -0.09422 -0.10187 87 2PY 0.00750 -0.01812 -0.02706 0.05159 0.02540 88 2PZ -0.04321 0.02586 -0.05426 -0.08089 0.00531 89 3S 0.03817 -0.12910 0.14469 -0.73846 -0.26552 90 3PX -0.01303 0.01187 -0.05409 -0.18146 -0.21133 91 3PY 0.00252 0.01318 -0.04797 0.19729 0.15853 92 3PZ -0.03383 0.01940 -0.04203 -0.16064 0.07314 93 4XX -0.00177 -0.00653 -0.00239 0.01073 0.00045 94 4YY 0.00258 -0.00564 0.00085 -0.00367 -0.00068 95 4ZZ -0.00275 0.01497 0.00064 0.00226 -0.00185 96 4XY -0.00042 -0.00585 0.00105 -0.00322 -0.00055 97 4XZ 0.00403 -0.01387 0.00255 0.00026 0.00081 98 4YZ 0.00102 -0.00202 0.00228 -0.00682 0.00837 99 11 C 1S -0.01164 0.01421 0.01532 0.05242 0.00915 100 2S 0.02713 -0.02580 -0.03212 -0.07738 -0.00297 101 2PX -0.00802 0.01044 0.02036 -0.09417 -0.10176 102 2PY -0.00762 0.01768 -0.02745 -0.05148 -0.02518 103 2PZ -0.04284 0.02671 0.05400 -0.08104 0.00520 104 3S 0.04011 -0.13074 -0.14293 -0.73824 -0.26384 105 3PX -0.01369 0.01259 0.05364 -0.18146 -0.21120 106 3PY -0.00270 -0.01386 -0.04796 -0.19719 -0.15816 107 3PZ -0.03364 0.02030 0.04190 -0.16147 0.07234 108 4XX -0.00188 -0.00646 0.00249 0.01073 0.00045 109 4YY 0.00252 -0.00566 -0.00078 -0.00369 -0.00065 110 4ZZ -0.00259 0.01493 -0.00087 0.00229 -0.00190 111 4XY 0.00037 0.00589 0.00097 0.00322 0.00054 112 4XZ 0.00382 -0.01389 -0.00233 0.00026 0.00083 113 4YZ -0.00097 0.00203 0.00224 0.00681 -0.00837 114 12 C 1S -0.00484 -0.02867 0.00901 0.02361 -0.04187 115 2S 0.02248 0.05144 -0.04418 -0.04889 0.06228 116 2PX -0.03494 0.29261 -0.00972 -0.00123 0.03360 117 2PY 0.00571 -0.09297 0.01743 -0.07479 0.08544 118 2PZ 0.02435 -0.18148 0.01299 0.00250 -0.01061 119 3S -0.04300 0.21453 0.08429 -0.26277 0.59777 120 3PX -0.01341 0.37255 -0.00403 0.00411 0.12767 121 3PY 0.03909 -0.10328 -0.02627 -0.16917 0.24006 122 3PZ 0.04354 -0.21514 0.03899 0.04858 0.06949 123 4XX -0.01133 0.00030 0.01995 -0.00061 -0.00327 124 4YY 0.00293 -0.00198 -0.00423 0.00824 -0.00911 125 4ZZ 0.00578 -0.00755 -0.01347 -0.00333 0.00294 126 4XY 0.00114 0.00500 -0.00009 0.00253 -0.00057 127 4XZ 0.00522 0.00379 -0.00883 -0.00655 -0.00085 128 4YZ 0.00006 -0.00467 0.00032 -0.00383 -0.00171 129 13 C 1S -0.00190 0.00456 -0.00667 0.02283 -0.02043 130 2S 0.00966 -0.00458 0.01381 -0.05093 0.02310 131 2PX 0.15454 -0.12164 -0.20260 0.03983 -0.07613 132 2PY -0.02353 0.03533 0.00563 -0.03603 0.05722 133 2PZ -0.11389 0.10410 0.15710 0.02658 -0.09758 134 3S 0.02520 -0.03368 -0.00345 -0.24318 0.42069 135 3PX 0.13030 -0.17449 -0.29904 0.08819 -0.15476 136 3PY -0.00780 0.02185 0.06001 -0.06211 0.11741 137 3PZ -0.08480 0.15085 0.16949 0.09435 -0.19312 138 4XX -0.00244 0.01610 -0.00023 -0.00056 0.00122 139 4YY 0.00185 -0.00377 -0.00173 -0.00385 -0.00098 140 4ZZ 0.00265 -0.00943 -0.00068 0.00527 -0.00294 141 4XY -0.00490 0.00822 -0.01080 -0.00494 0.00732 142 4XZ 0.00086 0.00538 -0.00103 0.00229 -0.00122 143 4YZ 0.00548 -0.01368 0.00914 -0.00596 0.00807 144 14 C 1S -0.00200 0.00463 0.00658 0.02285 -0.02047 145 2S 0.01004 -0.00473 -0.01370 -0.05095 0.02322 146 2PX 0.15241 -0.11921 0.20425 0.04002 -0.07631 147 2PY 0.02305 -0.03529 0.00607 0.03599 -0.05704 148 2PZ -0.11117 0.10214 -0.15844 0.02650 -0.09759 149 3S 0.02398 -0.03336 0.00433 -0.24376 0.42100 150 3PX 0.12787 -0.17094 0.30155 0.08837 -0.15539 151 3PY 0.00641 -0.02111 0.06013 0.06186 -0.11735 152 3PZ -0.08326 0.14895 -0.17148 0.09402 -0.19309 153 4XX -0.00260 0.01610 -0.00002 -0.00056 0.00123 154 4YY 0.00191 -0.00378 0.00177 -0.00388 -0.00096 155 4ZZ 0.00273 -0.00939 0.00084 0.00529 -0.00297 156 4XY 0.00502 -0.00838 -0.01069 0.00492 -0.00731 157 4XZ 0.00084 0.00540 0.00095 0.00230 -0.00122 158 4YZ -0.00569 0.01380 0.00895 0.00595 -0.00807 159 15 C 1S -0.00460 -0.02869 -0.00859 0.02362 -0.04190 160 2S 0.02194 0.05191 0.04346 -0.04898 0.06233 161 2PX -0.03919 0.29307 0.00570 -0.00137 0.03395 162 2PY -0.00706 0.09329 0.01612 0.07475 -0.08526 163 2PZ 0.02693 -0.18161 -0.01037 0.00275 -0.01103 164 3S -0.04350 0.21241 -0.08747 -0.26233 0.59818 165 3PX -0.01695 0.37289 -0.00151 0.00383 0.12851 166 3PY -0.03929 0.10292 -0.02785 0.16936 -0.23963 167 3PZ 0.04592 -0.21559 -0.03559 0.04911 0.06906 168 4XX -0.01118 0.00006 -0.01991 -0.00063 -0.00326 169 4YY 0.00296 -0.00192 0.00423 0.00823 -0.00911 170 4ZZ 0.00564 -0.00736 0.01359 -0.00330 0.00292 171 4XY -0.00116 -0.00501 0.00000 -0.00250 0.00054 172 4XZ 0.00524 0.00390 0.00874 -0.00656 -0.00082 173 4YZ -0.00006 0.00468 0.00023 0.00385 0.00171 174 16 H 1S 0.00278 -0.02845 -0.00526 0.03639 0.00734 175 2S 0.02656 -0.04318 -0.00601 0.67007 0.35041 176 17 H 1S -0.01896 0.06091 0.01236 0.01249 -0.01635 177 2S -0.04910 0.20083 0.09659 0.34464 -0.17684 178 18 H 1S 0.01288 -0.01347 -0.01331 0.02887 -0.02889 179 2S 0.00644 -0.05574 -0.01272 0.42865 -0.62116 180 19 H 1S -0.00318 0.02122 -0.01107 0.02991 -0.02736 181 2S -0.00347 0.06202 -0.06806 0.37796 -0.61049 182 20 H 1S -0.00363 0.02139 0.01076 0.02993 -0.02733 183 2S -0.00446 0.06293 0.06697 0.37803 -0.61091 184 21 H 1S 0.01319 -0.01322 0.01339 0.02887 -0.02883 185 2S 0.00734 -0.05534 0.01313 0.42880 -0.62071 186 22 H 1S 0.00165 -0.02825 0.00573 0.03637 0.00737 187 2S 0.02448 -0.04305 0.00702 0.67027 0.34956 188 23 H 1S -0.02033 0.06084 -0.01331 0.01245 -0.01624 189 2S -0.05066 0.19993 -0.09994 0.34449 -0.17620 46 47 48 49 50 V V V V V Eigenvalues -- 0.11913 0.12248 0.12316 0.13517 0.14425 1 1 C 1S 0.00007 0.00038 0.00920 0.05795 0.06461 2 2S 0.00000 -0.00132 -0.04196 -0.09734 -0.09105 3 2PX 0.00035 -0.00212 -0.09012 -0.07808 -0.24175 4 2PY 0.22823 0.34640 -0.00806 -0.00049 0.00020 5 2PZ -0.00003 0.00090 0.03449 0.03547 0.13734 6 3S -0.00117 -0.00434 -0.08842 -0.79209 -0.99120 7 3PX 0.00129 -0.00806 -0.33389 -0.13276 -0.61778 8 3PY 0.62486 0.88979 -0.02049 -0.00132 0.00062 9 3PZ 0.00002 0.00182 0.07159 0.07108 0.31624 10 4XX -0.00001 0.00011 0.00473 0.00394 0.01355 11 4YY -0.00002 0.00002 0.00131 0.00812 -0.00621 12 4ZZ 0.00004 -0.00005 -0.00352 0.00275 0.00523 13 4XY 0.01713 0.01392 -0.00028 -0.00002 0.00000 14 4XZ 0.00004 -0.00010 -0.00444 0.00494 0.00597 15 4YZ 0.01048 0.02308 -0.00056 -0.00002 -0.00002 16 2 C 1S -0.04796 0.00490 0.00403 0.02432 0.04039 17 2S 0.10840 -0.00118 -0.02674 -0.02947 -0.08353 18 2PX -0.06084 0.25442 0.05612 0.06618 -0.11922 19 2PY 0.09216 0.04969 -0.01074 -0.09798 -0.05145 20 2PZ 0.10902 -0.05499 0.08219 0.17950 -0.10533 21 3S 0.37772 -0.13753 -0.06847 -0.53955 -0.47074 22 3PX -0.18670 0.44632 0.13526 0.22666 -0.28762 23 3PY 0.15634 0.23051 -0.04961 -0.24424 -0.21804 24 3PZ -0.02151 -0.06553 0.19388 0.38867 -0.20404 25 4XX -0.00751 0.00229 -0.00630 0.00002 0.00838 26 4YY 0.00149 0.00780 -0.00067 0.00530 -0.01140 27 4ZZ -0.00681 -0.00131 0.00661 0.00095 0.00474 28 4XY 0.00017 0.01171 -0.00463 -0.01084 0.01370 29 4XZ -0.00114 -0.00926 -0.00736 0.00080 0.01368 30 4YZ 0.00259 -0.00044 -0.01330 -0.01507 0.01043 31 3 C 1S 0.04790 -0.00470 0.00465 0.02440 0.04001 32 2S -0.10810 -0.00017 -0.02767 -0.02962 -0.08314 33 2PX 0.06013 -0.25068 0.06982 0.06649 -0.11883 34 2PY 0.09228 0.05003 0.00875 0.09750 0.05140 35 2PZ -0.10935 0.05920 0.07804 0.18000 -0.10649 36 3S -0.37738 0.13431 -0.07821 -0.54101 -0.46304 37 3PX 0.18520 -0.43781 0.15994 0.22826 -0.28798 38 3PY 0.15620 0.23229 0.03819 0.24311 0.21969 39 3PZ 0.02047 0.07569 0.18938 0.39009 -0.20856 40 4XX 0.00754 -0.00258 -0.00612 0.00003 0.00830 41 4YY -0.00150 -0.00781 -0.00032 0.00529 -0.01142 42 4ZZ 0.00676 0.00164 0.00663 0.00099 0.00471 43 4XY 0.00010 0.01200 0.00402 0.01081 -0.01374 44 4XZ 0.00126 0.00887 -0.00782 0.00083 0.01363 45 4YZ 0.00249 0.00022 0.01332 0.01507 -0.01039 46 4 H 1S -0.00003 0.00033 0.01439 0.00763 0.07889 47 2S -0.00101 0.01202 0.46013 0.59993 1.41895 48 5 H 1S 0.00011 -0.00030 -0.01378 0.00903 0.02091 49 2S 0.00167 -0.00200 -0.15948 0.24456 -0.09553 50 6 H 1S -0.04698 -0.03121 0.03885 0.05620 -0.00901 51 2S -0.41396 -0.10912 0.35611 0.94649 0.08728 52 7 H 1S 0.04671 0.03336 0.03752 0.05614 -0.00890 53 2S 0.41195 0.12632 0.35225 0.94809 0.08036 54 8 O 1S -0.04236 -0.06485 0.02010 0.00226 -0.04990 55 2S 0.06961 0.08749 -0.03472 -0.01878 0.07554 56 2PX 0.00164 0.09673 0.07471 0.07928 -0.09366 57 2PY 0.07160 0.08437 -0.05122 0.00001 0.07173 58 2PZ 0.07566 0.04242 0.01029 0.03733 -0.10662 59 3S 0.44769 0.80780 -0.25571 -0.00341 0.59906 60 3PX 0.05097 0.13558 0.12229 0.14078 -0.12569 61 3PY 0.13455 0.21410 -0.11118 -0.02073 0.15282 62 3PZ 0.13524 0.06456 0.01331 0.05100 -0.19910 63 4XX -0.02423 -0.02266 0.00626 -0.00584 -0.02162 64 4YY -0.00313 -0.01306 0.00031 -0.00292 -0.01112 65 4ZZ -0.01343 -0.03590 0.00662 -0.00760 -0.01768 66 4XY 0.00080 -0.00045 -0.00393 -0.00724 -0.00875 67 4XZ -0.00907 -0.00795 -0.00522 -0.00310 -0.00241 68 4YZ 0.00293 0.00186 0.00255 -0.00064 0.00284 69 9 O 1S 0.04216 0.06583 0.01708 0.00208 -0.04978 70 2S -0.06930 -0.08927 -0.03072 -0.01859 0.07540 71 2PX -0.00222 -0.09244 0.07973 0.07952 -0.09373 72 2PY 0.07117 0.08683 0.04733 -0.00019 -0.07180 73 2PZ -0.07569 -0.04130 0.01187 0.03772 -0.10749 74 3S -0.44509 -0.82012 -0.21735 -0.00083 0.59721 75 3PX -0.05193 -0.12856 0.12894 0.14107 -0.12556 76 3PY 0.13368 0.21942 0.10105 0.01996 -0.15222 77 3PZ -0.13517 -0.06269 0.01553 0.05146 -0.20034 78 4XX 0.02416 0.02296 0.00529 -0.00592 -0.02159 79 4YY 0.00310 0.01305 -0.00033 -0.00298 -0.01106 80 4ZZ 0.01335 0.03619 0.00486 -0.00768 -0.01767 81 4XY 0.00076 -0.00027 0.00396 0.00726 0.00873 82 4XZ 0.00910 0.00767 -0.00554 -0.00309 -0.00243 83 4YZ 0.00293 0.00171 -0.00262 0.00064 -0.00281 84 10 C 1S -0.00833 -0.02031 0.01920 -0.03949 -0.00572 85 2S 0.00754 0.00450 -0.01727 0.04344 0.00163 86 2PX 0.04465 0.02916 0.11870 -0.11356 0.09459 87 2PY 0.05803 -0.05227 0.02754 -0.06765 -0.01970 88 2PZ 0.02656 0.00819 -0.14070 0.08803 0.01783 89 3S 0.13222 0.43648 -0.41156 0.70426 0.14864 90 3PX 0.14755 0.09349 0.33962 -0.30810 0.28165 91 3PY 0.15395 -0.09677 0.14076 -0.19245 -0.03900 92 3PZ 0.04846 -0.02160 -0.36363 0.20475 0.03966 93 4XX -0.00363 0.00012 0.00590 -0.00340 -0.00487 94 4YY -0.00717 0.00135 0.00088 -0.00205 -0.00166 95 4ZZ 0.00924 -0.00881 -0.00193 -0.00286 0.00395 96 4XY -0.00512 0.00150 0.01135 -0.00253 0.00577 97 4XZ -0.00811 0.00707 -0.01301 -0.00043 0.00028 98 4YZ -0.00191 0.00057 -0.00401 0.00403 0.00053 99 11 C 1S 0.00814 0.02128 0.01820 -0.03960 -0.00557 100 2S -0.00731 -0.00535 -0.01702 0.04337 0.00184 101 2PX -0.04586 -0.02365 0.11986 -0.11331 0.09413 102 2PY 0.05829 -0.05358 -0.02420 0.06767 0.01867 103 2PZ -0.02553 -0.01527 -0.14028 0.08827 0.01725 104 3S -0.12887 -0.45742 -0.39003 0.70748 0.14354 105 3PX -0.15078 -0.07763 0.34356 -0.30743 0.28017 106 3PY 0.15515 -0.10432 -0.13345 0.19156 0.03936 107 3PZ -0.04541 0.00348 -0.36424 0.20442 0.03900 108 4XX 0.00356 0.00020 0.00594 -0.00342 -0.00479 109 4YY 0.00719 -0.00132 0.00100 -0.00205 -0.00174 110 4ZZ -0.00924 0.00869 -0.00245 -0.00288 0.00402 111 4XY -0.00504 0.00094 -0.01143 0.00253 -0.00577 112 4XZ 0.00822 -0.00774 -0.01258 -0.00044 0.00029 113 4YZ -0.00192 0.00071 0.00397 -0.00403 -0.00053 114 12 C 1S 0.01244 -0.01046 0.00443 -0.00809 -0.00981 115 2S -0.02186 0.01801 -0.01768 0.02453 0.01433 116 2PX -0.20663 0.13054 -0.04879 0.02653 0.03290 117 2PY 0.06465 -0.07325 0.06589 0.02555 -0.00370 118 2PZ 0.09838 -0.06819 -0.01900 -0.02588 0.01747 119 3S -0.13152 0.09331 -0.00873 0.04324 0.13854 120 3PX -0.26551 0.25540 -0.08617 0.11189 -0.05496 121 3PY 0.13925 -0.20937 0.14332 0.09538 0.01589 122 3PZ 0.14772 -0.00857 0.04966 -0.18983 -0.00169 123 4XX -0.00752 0.00144 0.00514 -0.00037 -0.00385 124 4YY -0.00255 0.00248 -0.00870 -0.00710 0.00508 125 4ZZ 0.01375 -0.00785 0.00183 0.00655 -0.00244 126 4XY -0.00781 0.00690 -0.01079 0.00572 -0.00281 127 4XZ -0.00244 0.00440 0.00474 0.00070 0.00044 128 4YZ 0.00723 -0.00383 -0.00063 -0.00433 0.00344 129 13 C 1S 0.01484 -0.01441 -0.03503 -0.01152 0.01737 130 2S -0.02949 0.03856 0.05188 0.02269 -0.04611 131 2PX 0.20631 -0.06558 -0.03561 -0.04262 -0.01068 132 2PY 0.01521 -0.01072 0.05028 0.01773 -0.02944 133 2PZ -0.17801 0.06288 -0.10547 0.00495 0.07815 134 3S -0.08592 0.09186 0.54632 0.13801 -0.28907 135 3PX 0.36961 -0.17612 -0.08989 -0.06061 0.04144 136 3PY -0.00998 0.04143 0.19780 0.03479 -0.12798 137 3PZ -0.25830 0.08862 -0.21528 -0.02198 0.10679 138 4XX -0.00907 0.00546 -0.00689 -0.00169 0.00609 139 4YY 0.00702 -0.00479 0.00466 0.00140 -0.00427 140 4ZZ 0.00671 -0.00234 -0.00533 -0.00082 -0.00407 141 4XY 0.00975 -0.00293 0.00617 0.00813 -0.00193 142 4XZ -0.00163 0.00391 -0.00401 -0.00211 -0.00252 143 4YZ -0.00500 0.00094 0.00974 -0.00139 -0.00318 144 14 C 1S -0.01459 0.01244 -0.03584 -0.01151 0.01713 145 2S 0.02909 -0.03558 0.05400 0.02272 -0.04575 146 2PX -0.20623 0.06327 -0.04064 -0.04241 -0.01117 147 2PY 0.01547 -0.01362 -0.04935 -0.01755 0.02853 148 2PZ 0.17868 -0.06871 -0.10087 0.00501 0.07736 149 3S 0.08231 -0.06116 0.55174 0.13652 -0.28257 150 3PX -0.36921 0.17035 -0.10186 -0.06037 0.03935 151 3PY -0.00870 0.03049 -0.19896 -0.03556 0.12883 152 3PZ 0.25937 -0.10036 -0.20869 -0.02203 0.10423 153 4XX 0.00913 -0.00581 -0.00653 -0.00171 0.00608 154 4YY -0.00706 0.00503 0.00440 0.00138 -0.00417 155 4ZZ -0.00667 0.00204 -0.00551 -0.00080 -0.00411 156 4XY 0.00975 -0.00327 -0.00592 -0.00813 0.00192 157 4XZ 0.00166 -0.00411 -0.00380 -0.00212 -0.00251 158 4YZ -0.00494 0.00041 -0.00980 0.00140 0.00319 159 15 C 1S -0.01239 0.01037 0.00370 -0.00794 -0.01030 160 2S 0.02188 -0.01839 -0.01640 0.02424 0.01506 161 2PX 0.20674 -0.13243 -0.04037 0.02631 0.03341 162 2PY 0.06504 -0.07693 -0.06156 -0.02492 0.00118 163 2PZ -0.09808 0.06677 -0.02334 -0.02578 0.01716 164 3S 0.13104 -0.08970 -0.00226 0.04114 0.14800 165 3PX 0.26597 -0.25820 -0.07065 0.11180 -0.05414 166 3PY 0.14020 -0.21754 -0.13206 -0.09251 -0.02339 167 3PZ -0.14773 0.01050 0.04788 -0.18943 -0.00202 168 4XX 0.00750 -0.00119 0.00526 -0.00037 -0.00389 169 4YY 0.00259 -0.00299 -0.00857 -0.00710 0.00506 170 4ZZ -0.01372 0.00794 0.00131 0.00659 -0.00246 171 4XY -0.00791 0.00742 0.01034 -0.00576 0.00284 172 4XZ 0.00239 -0.00412 0.00498 0.00069 0.00052 173 4YZ 0.00726 -0.00379 0.00086 0.00432 -0.00348 174 16 H 1S -0.02391 0.01327 -0.03296 0.00357 -0.02971 175 2S -0.18779 -0.24566 -0.17980 -0.04864 -0.45406 176 17 H 1S -0.04467 0.04016 0.06229 -0.02403 0.01625 177 2S -0.19745 0.23084 0.87638 -0.81910 0.17608 178 18 H 1S -0.01958 0.01640 -0.02700 -0.02472 0.01526 179 2S -0.09579 0.19238 -0.20271 -0.22288 -0.04624 180 19 H 1S 0.01570 0.00502 -0.05063 -0.02521 0.00287 181 2S 0.04457 -0.06709 -0.70811 -0.19478 0.35844 182 20 H 1S -0.01540 -0.00776 -0.05038 -0.02522 0.00281 183 2S -0.04027 0.02716 -0.71102 -0.19418 0.35216 184 21 H 1S 0.01978 -0.01801 -0.02599 -0.02465 0.01495 185 2S 0.09721 -0.20638 -0.19285 -0.21904 -0.05979 186 22 H 1S 0.02416 -0.01489 -0.03205 0.00350 -0.02950 187 2S 0.18991 0.23791 -0.19105 -0.05046 -0.45017 188 23 H 1S 0.04413 -0.03699 0.06460 -0.02407 0.01626 189 2S 0.18960 -0.18759 0.88851 -0.81897 0.17425 51 52 53 54 55 V V V V V Eigenvalues -- 0.14526 0.16394 0.17145 0.17765 0.19270 1 1 C 1S -0.00033 -0.01528 0.03925 0.00003 -0.00006 2 2S 0.00044 0.02415 -0.06071 -0.00005 0.00005 3 2PX 0.00115 -0.32146 0.16682 0.00006 0.00012 4 2PY 0.00269 0.00017 0.00003 0.14837 0.09944 5 2PZ -0.00080 0.03860 -0.04029 0.00026 -0.00007 6 3S 0.00493 -0.02675 -0.49153 -0.00024 0.00093 7 3PX 0.00297 -0.87059 0.49191 0.00017 0.00011 8 3PY 0.00452 0.00049 -0.00018 0.27938 0.20307 9 3PZ -0.00201 0.03082 -0.04348 0.00050 -0.00055 10 4XX -0.00007 0.00020 -0.00486 0.00001 0.00001 11 4YY 0.00005 0.00357 0.01187 -0.00002 -0.00002 12 4ZZ -0.00004 -0.00502 -0.00248 0.00001 0.00001 13 4XY -0.00082 0.00003 0.00000 0.01056 0.00499 14 4XZ -0.00004 -0.01428 0.00539 0.00002 0.00000 15 4YZ -0.00494 0.00001 0.00001 0.00687 -0.00108 16 2 C 1S 0.03232 -0.05604 -0.00414 0.01471 0.06498 17 2S -0.03664 0.09076 0.02000 -0.01509 -0.09286 18 2PX -0.05841 0.06286 0.05484 0.02271 -0.02907 19 2PY -0.01591 0.12477 0.02487 0.03163 -0.01178 20 2PZ 0.13382 0.01325 0.08434 0.07698 0.20256 21 3S -0.64011 0.90720 -0.10914 -0.25944 -1.08734 22 3PX 0.00812 0.24320 0.12463 0.14306 0.17522 23 3PY 0.04466 0.44203 -0.09552 -0.02111 -0.01215 24 3PZ 0.45952 0.03622 0.16467 0.30108 0.68652 25 4XX 0.00602 -0.00893 -0.00391 0.00027 0.00874 26 4YY 0.00416 0.00894 -0.00007 0.01065 0.01361 27 4ZZ -0.00080 -0.00116 0.00301 -0.00264 -0.00176 28 4XY -0.00238 -0.00445 -0.00852 0.00278 -0.00028 29 4XZ 0.00451 -0.01416 -0.00531 0.00132 0.00700 30 4YZ 0.00604 -0.01153 -0.00978 0.00387 0.01067 31 3 C 1S -0.03277 -0.05607 -0.00413 -0.01465 -0.06486 32 2S 0.03760 0.09088 0.01994 0.01500 0.09261 33 2PX 0.05973 0.06260 0.05502 -0.02303 0.02854 34 2PY -0.01620 -0.12461 -0.02497 0.03181 -0.01131 35 2PZ -0.13204 0.01280 0.08396 -0.07713 -0.20235 36 3S 0.64490 0.90713 -0.10919 0.25877 1.08543 37 3PX -0.00462 0.24186 0.12488 -0.14403 -0.17641 38 3PY 0.04306 -0.44302 0.09470 -0.02027 -0.01010 39 3PZ -0.45583 0.03488 0.16364 -0.30157 -0.68630 40 4XX -0.00612 -0.00892 -0.00390 -0.00025 -0.00873 41 4YY -0.00404 0.00889 -0.00011 -0.01068 -0.01368 42 4ZZ 0.00076 -0.00111 0.00305 0.00264 0.00180 43 4XY -0.00221 0.00450 0.00854 0.00276 -0.00031 44 4XZ -0.00467 -0.01417 -0.00531 -0.00128 -0.00698 45 4YZ 0.00621 0.01155 0.00978 0.00381 0.01062 46 4 H 1S -0.00044 0.01459 -0.03335 0.00002 0.00001 47 2S -0.00711 1.06634 -0.40306 0.00013 -0.00076 48 5 H 1S -0.00010 -0.02512 -0.00111 0.00002 0.00007 49 2S 0.00092 -0.41305 0.49970 -0.00015 0.00052 50 6 H 1S -0.00134 -0.00532 0.04191 -0.00123 0.01936 51 2S 0.66036 -0.65930 0.32116 0.36232 1.14882 52 7 H 1S 0.00146 -0.00539 0.04187 0.00112 -0.01956 53 2S -0.65931 -0.66064 0.32004 -0.36268 -1.14725 54 8 O 1S -0.00127 0.05752 -0.00664 -0.01649 -0.01099 55 2S -0.00143 -0.07983 0.00188 0.00474 0.00176 56 2PX -0.01457 0.12680 0.05156 0.04741 0.02927 57 2PY -0.03364 -0.10929 0.03786 0.04573 -0.01514 58 2PZ 0.05402 0.05948 0.08775 0.00962 0.07335 59 3S 0.04693 -0.76924 0.12894 0.29274 0.22682 60 3PX -0.04324 0.28564 0.07357 0.02545 -0.00351 61 3PY -0.00909 -0.23058 0.10383 0.08202 0.04520 62 3PZ 0.07139 0.10971 0.13204 0.04098 0.11060 63 4XX -0.00029 0.01873 0.00121 -0.01402 -0.00845 64 4YY -0.00362 0.01338 -0.00495 -0.00846 -0.00865 65 4ZZ 0.00389 0.02486 -0.00495 -0.00874 0.00013 66 4XY -0.00254 0.00366 -0.00286 -0.00136 -0.00432 67 4XZ 0.00419 -0.00496 0.00567 -0.00709 0.00277 68 4YZ 0.00051 0.00849 -0.00259 -0.00567 -0.00326 69 9 O 1S 0.00190 0.05758 -0.00665 0.01638 0.01095 70 2S 0.00042 -0.07982 0.00192 -0.00459 -0.00172 71 2PX 0.01583 0.12680 0.05162 -0.04757 -0.02964 72 2PY -0.03260 0.10928 -0.03797 0.04548 -0.01491 73 2PZ -0.05271 0.05963 0.08773 -0.00978 -0.07362 74 3S -0.05449 -0.77024 0.12895 -0.29126 -0.22637 75 3PX 0.04507 0.28574 0.07379 -0.02581 0.00272 76 3PY -0.00687 0.23068 -0.10409 0.08155 0.04567 77 3PZ -0.06901 0.10999 0.13185 -0.04128 -0.11112 78 4XX 0.00053 0.01878 0.00123 0.01398 0.00844 79 4YY 0.00375 0.01343 -0.00496 0.00845 0.00864 80 4ZZ -0.00368 0.02487 -0.00495 0.00869 -0.00015 81 4XY -0.00262 -0.00366 0.00284 -0.00136 -0.00432 82 4XZ -0.00418 -0.00495 0.00569 0.00708 -0.00280 83 4YZ 0.00055 -0.00852 0.00258 -0.00566 -0.00324 84 10 C 1S -0.00355 -0.00209 0.03769 0.11463 -0.00888 85 2S -0.02166 -0.01221 -0.03730 -0.09200 -0.00017 86 2PX 0.03175 -0.01434 0.09152 -0.00520 0.01478 87 2PY -0.07354 -0.00876 0.04081 -0.04677 0.09710 88 2PZ 0.05415 0.08217 0.06539 -0.10620 0.01355 89 3S 0.25133 0.12544 -0.62906 -2.23034 0.21192 90 3PX 0.11445 0.05131 0.31224 0.07369 0.16605 91 3PY 0.05544 -0.03146 0.28533 -0.46132 0.31934 92 3PZ 0.09351 0.16387 0.27452 -0.21989 -0.05643 93 4XX -0.00715 0.00076 -0.00268 0.00209 0.00103 94 4YY 0.00724 -0.00272 -0.00302 0.01887 -0.00931 95 4ZZ -0.00478 -0.00093 0.01232 0.00190 0.00650 96 4XY -0.00054 0.00303 0.01178 -0.00046 -0.00075 97 4XZ -0.00385 -0.00085 0.00569 -0.00039 0.00393 98 4YZ 0.00038 0.00452 0.01438 0.00167 -0.00250 99 11 C 1S 0.00347 -0.00218 0.03755 -0.11466 0.00881 100 2S 0.02176 -0.01209 -0.03715 0.09206 0.00020 101 2PX -0.03330 -0.01436 0.09140 0.00506 -0.01489 102 2PY -0.07342 0.00889 -0.04078 -0.04693 0.09729 103 2PZ -0.05398 0.08234 0.06560 0.10589 -0.01333 104 3S -0.24988 0.12676 -0.62638 2.23063 -0.21032 105 3PX -0.11869 0.05121 0.31165 -0.07424 -0.16639 106 3PY 0.05608 0.03166 -0.28565 -0.46138 0.31974 107 3PZ -0.09286 0.16485 0.27514 0.21853 0.05667 108 4XX 0.00717 0.00075 -0.00270 -0.00209 -0.00103 109 4YY -0.00723 -0.00270 -0.00298 -0.01886 0.00931 110 4ZZ 0.00474 -0.00097 0.01228 -0.00191 -0.00651 111 4XY -0.00049 -0.00303 -0.01179 -0.00045 -0.00073 112 4XZ 0.00385 -0.00086 0.00565 0.00039 -0.00395 113 4YZ 0.00035 -0.00452 -0.01441 0.00166 -0.00247 114 12 C 1S 0.04509 -0.01273 -0.08274 -0.00561 0.01580 115 2S -0.06349 0.01527 0.09993 0.03013 -0.05217 116 2PX -0.07430 -0.05086 -0.02191 -0.03489 -0.00206 117 2PY -0.20025 0.00311 0.07371 0.05774 0.07588 118 2PZ 0.04210 0.03333 0.10847 -0.03267 0.03258 119 3S -0.86700 0.25173 1.44142 -0.00876 0.00337 120 3PX -0.12905 -0.09763 -0.09389 -0.07783 0.09269 121 3PY -0.60190 -0.06291 0.25390 0.33160 0.02707 122 3PZ 0.00796 0.04841 0.22304 -0.36962 0.04439 123 4XX 0.00491 0.00115 -0.00527 0.00107 0.00507 124 4YY 0.00185 0.00039 -0.00066 0.00270 -0.01114 125 4ZZ 0.00172 -0.00448 -0.01046 -0.00258 0.00738 126 4XY 0.00125 0.00341 -0.00076 -0.00455 0.00472 127 4XZ -0.00652 -0.00017 -0.00083 -0.00032 0.00377 128 4YZ -0.00444 0.00439 0.00510 -0.01351 0.00336 129 13 C 1S 0.02416 0.01338 0.03542 0.04221 -0.05798 130 2S -0.03762 0.03160 -0.03291 -0.06376 0.07422 131 2PX 0.06625 0.07766 0.04046 -0.02969 -0.07378 132 2PY -0.06660 -0.04452 -0.08609 0.01242 0.06320 133 2PZ 0.06084 0.00032 0.03375 0.05980 -0.06870 134 3S -0.58757 -0.40538 -0.73735 -0.58758 0.87223 135 3PX 0.25288 0.05549 0.05149 0.06324 -0.24361 136 3PY 0.06313 -0.14029 -0.35770 -0.05280 0.20211 137 3PZ 0.23302 0.02381 0.02614 0.27853 -0.43086 138 4XX 0.00004 -0.00264 -0.00020 -0.00112 -0.00857 139 4YY -0.00803 0.00633 -0.00048 0.01159 -0.00477 140 4ZZ 0.00485 0.00783 0.00685 -0.00001 -0.00219 141 4XY 0.00076 -0.00554 -0.00138 -0.00027 -0.00197 142 4XZ -0.00003 0.00676 0.00325 -0.00108 -0.00454 143 4YZ 0.00102 0.00217 0.00821 0.00325 -0.00261 144 14 C 1S -0.02434 0.01343 0.03539 -0.04227 0.05794 145 2S 0.03818 0.03148 -0.03288 0.06381 -0.07421 146 2PX -0.06619 0.07773 0.04047 0.02958 0.07375 147 2PY -0.06671 0.04464 0.08612 0.01230 0.06297 148 2PZ -0.06170 0.00055 0.03387 -0.05974 0.06887 149 3S 0.59008 -0.40562 -0.73645 0.58891 -0.87157 150 3PX -0.25337 0.05616 0.05167 -0.06330 0.24396 151 3PY 0.06248 0.14062 0.35783 -0.05299 0.20117 152 3PZ -0.23388 0.02498 0.02674 -0.27866 0.43129 153 4XX -0.00010 -0.00261 -0.00018 0.00112 0.00856 154 4YY 0.00808 0.00631 -0.00049 -0.01160 0.00478 155 4ZZ -0.00481 0.00782 0.00683 0.00001 0.00217 156 4XY 0.00075 0.00554 0.00138 -0.00029 -0.00199 157 4XZ 0.00007 0.00677 0.00325 0.00108 0.00453 158 4YZ 0.00102 -0.00218 -0.00822 0.00325 -0.00261 159 15 C 1S -0.04497 -0.01270 -0.08279 0.00574 -0.01575 160 2S 0.06339 0.01535 0.10005 -0.03034 0.05211 161 2PX 0.07378 -0.05069 -0.02160 0.03493 0.00222 162 2PY -0.20026 -0.00272 -0.07369 0.05771 0.07587 163 2PZ -0.04265 0.03326 0.10824 0.03264 -0.03257 164 3S 0.86508 0.25034 1.44169 0.00668 -0.00433 165 3PX 0.12939 -0.09730 -0.09321 0.07827 -0.09250 166 3PY -0.60163 0.06319 -0.25377 0.33121 0.02666 167 3PZ -0.00977 0.04845 0.22270 0.36999 -0.04488 168 4XX -0.00485 0.00114 -0.00528 -0.00107 -0.00505 169 4YY -0.00189 0.00044 -0.00064 -0.00264 0.01113 170 4ZZ -0.00169 -0.00449 -0.01048 0.00255 -0.00737 171 4XY 0.00118 -0.00340 0.00075 -0.00455 0.00476 172 4XZ 0.00651 -0.00020 -0.00084 0.00031 -0.00377 173 4YZ -0.00440 -0.00438 -0.00510 -0.01351 0.00340 174 16 H 1S -0.02058 -0.01302 -0.03986 0.00295 0.00956 175 2S -0.25752 -0.16251 -0.16883 0.67503 0.00780 176 17 H 1S -0.00965 -0.00346 -0.00525 -0.00690 -0.01234 177 2S 0.06998 -0.20872 0.31115 -0.87858 -0.19396 178 18 H 1S 0.02109 0.00169 -0.02366 0.01788 -0.04066 179 2S 1.13277 -0.02867 -0.85886 -0.32406 -0.14199 180 19 H 1S 0.00643 0.03751 0.01574 0.00138 -0.04625 181 2S 0.58962 0.33032 0.60706 0.47215 -1.01086 182 20 H 1S -0.00644 0.03755 0.01576 -0.00140 0.04621 183 2S -0.59307 0.33177 0.60688 -0.47310 1.01056 184 21 H 1S -0.02125 0.00176 -0.02368 -0.01784 0.04067 185 2S -1.13223 -0.02733 -0.85860 0.32529 0.14171 186 22 H 1S 0.02087 -0.01306 -0.03992 -0.00284 -0.00960 187 2S 0.26228 -0.16372 -0.17009 -0.67474 -0.00804 188 23 H 1S 0.00938 -0.00342 -0.00525 0.00687 0.01239 189 2S -0.07562 -0.20732 0.31290 0.87881 0.19298 56 57 58 59 60 V V V V V Eigenvalues -- 0.19776 0.20300 0.22885 0.23612 0.24271 1 1 C 1S -0.13286 0.00000 0.00656 0.00003 0.01032 2 2S 0.21012 0.00001 0.02144 -0.00017 -0.03314 3 2PX -0.15670 -0.00004 -0.02961 0.00025 0.03793 4 2PY 0.00022 0.00204 0.00044 0.12168 -0.00030 5 2PZ -0.15331 -0.00004 -0.33548 0.00028 -0.14426 6 3S 1.81179 -0.00014 -0.42547 0.00007 -0.21278 7 3PX -0.64736 -0.00004 0.08707 0.00020 0.07318 8 3PY 0.00125 -0.15176 0.00103 0.09335 0.00025 9 3PZ -0.60684 -0.00013 -0.96106 0.00068 -0.35118 10 4XX 0.01717 0.00000 -0.00421 0.00000 -0.00519 11 4YY -0.03106 0.00000 -0.00886 -0.00001 -0.00537 12 4ZZ 0.00856 0.00001 0.02076 -0.00001 0.00603 13 4XY 0.00002 0.00318 0.00002 0.01284 -0.00004 14 4XZ -0.02413 0.00000 -0.00910 0.00001 -0.00452 15 4YZ -0.00002 0.00102 -0.00002 0.00586 -0.00002 16 2 C 1S 0.04172 -0.03036 -0.00036 -0.00398 -0.01075 17 2S -0.08453 0.07265 -0.02225 0.00836 0.01291 18 2PX -0.05166 0.00319 -0.02238 0.02251 -0.00388 19 2PY -0.12662 0.03613 -0.00688 0.02662 0.02174 20 2PZ -0.00546 -0.08508 -0.00855 0.03438 -0.02715 21 3S -0.53832 0.21760 0.07312 -0.01494 0.18169 22 3PX -0.08834 -0.10852 0.04762 -0.00943 -0.02879 23 3PY -0.20078 0.38306 0.05316 0.08080 0.06288 24 3PZ -0.03377 -0.37400 0.00281 0.06896 -0.00138 25 4XX 0.00132 -0.00559 -0.00474 -0.00671 -0.00380 26 4YY 0.00333 -0.00681 0.00172 0.00168 0.00110 27 4ZZ 0.00174 0.00095 0.00023 0.00122 0.00003 28 4XY 0.01155 0.00105 0.00285 0.00372 -0.00427 29 4XZ -0.00064 -0.00172 -0.00252 -0.00324 0.00118 30 4YZ 0.01107 -0.00491 0.00438 0.00104 0.00160 31 3 C 1S 0.04184 0.03038 -0.00030 0.00393 -0.01075 32 2S -0.08475 -0.07268 -0.02236 -0.00830 0.01297 33 2PX -0.05177 -0.00301 -0.02257 -0.02248 -0.00377 34 2PY 0.12669 0.03618 0.00702 0.02652 -0.02179 35 2PZ -0.00506 0.08503 -0.00851 -0.03456 -0.02688 36 3S -0.54029 -0.21774 0.07221 0.01611 0.18110 37 3PX -0.08819 0.10886 0.04726 0.00870 -0.02829 38 3PY 0.20037 0.38232 -0.05296 0.08056 -0.06329 39 3PZ -0.03312 0.37461 0.00279 -0.06901 -0.00054 40 4XX 0.00132 0.00559 -0.00472 0.00672 -0.00383 41 4YY 0.00336 0.00684 0.00173 -0.00171 0.00112 42 4ZZ 0.00171 -0.00098 0.00021 -0.00121 0.00002 43 4XY -0.01155 0.00104 -0.00282 0.00373 0.00424 44 4XZ -0.00066 0.00173 -0.00251 0.00327 0.00117 45 4YZ -0.01108 -0.00489 -0.00438 0.00102 -0.00162 46 4 H 1S 0.05444 0.00000 -0.02907 0.00001 -0.01533 47 2S -0.30212 0.00010 -0.22097 -0.00014 -0.13140 48 5 H 1S 0.02870 0.00002 0.11746 -0.00008 0.04423 49 2S -0.41115 0.00006 1.47401 -0.00065 0.62370 50 6 H 1S -0.03844 -0.01574 -0.00971 -0.00107 0.00207 51 2S 0.39747 -0.72258 -0.02378 0.03144 -0.19483 52 7 H 1S -0.03841 0.01579 -0.00972 0.00110 0.00210 53 2S 0.39866 0.72279 -0.02322 -0.03286 -0.19382 54 8 O 1S 0.03749 0.00430 0.01617 -0.00886 0.00528 55 2S -0.03952 0.00493 -0.01842 0.01048 -0.01020 56 2PX -0.15562 -0.01291 -0.08250 0.02245 -0.00957 57 2PY -0.22863 0.01105 -0.09695 0.05055 -0.03001 58 2PZ -0.14143 -0.05271 0.06609 -0.01952 0.02161 59 3S -0.57356 -0.12547 -0.25925 0.10904 -0.07857 60 3PX -0.29280 -0.01057 -0.10263 0.00081 -0.00978 61 3PY -0.48955 -0.05529 -0.16643 0.03426 -0.03130 62 3PZ -0.27082 -0.08393 0.09295 0.00122 0.04699 63 4XX 0.01430 0.00335 0.00694 -0.01040 0.00304 64 4YY 0.01411 0.00251 0.01072 -0.00271 0.00063 65 4ZZ 0.01611 0.00484 -0.00058 -0.00184 -0.00039 66 4XY 0.00570 0.00008 0.00764 -0.00085 0.00252 67 4XZ -0.01376 -0.00552 -0.00622 -0.00775 -0.00277 68 4YZ 0.00571 -0.00204 0.00121 -0.00676 -0.00215 69 9 O 1S 0.03757 -0.00430 0.01623 0.00882 0.00523 70 2S -0.03959 -0.00495 -0.01849 -0.01045 -0.01015 71 2PX -0.15563 0.01289 -0.08245 -0.02221 -0.00942 72 2PY 0.22908 0.01096 0.09700 0.05023 0.02972 73 2PZ -0.14096 0.05270 0.06641 0.01942 0.02145 74 3S -0.57467 0.12537 -0.25996 -0.10831 -0.07779 75 3PX -0.29287 0.01056 -0.10248 -0.00057 -0.00993 76 3PY 0.49049 -0.05535 0.16647 0.03370 0.03101 77 3PZ -0.26999 0.08387 0.09341 -0.00130 0.04690 78 4XX 0.01434 -0.00337 0.00697 0.01038 0.00298 79 4YY 0.01414 -0.00249 0.01074 0.00268 0.00059 80 4ZZ 0.01615 -0.00485 -0.00056 0.00182 -0.00039 81 4XY -0.00566 0.00007 -0.00763 -0.00085 -0.00249 82 4XZ -0.01376 0.00552 -0.00622 0.00774 -0.00283 83 4YZ -0.00570 -0.00203 -0.00120 -0.00674 0.00221 84 10 C 1S 0.01306 0.06055 -0.03022 0.01370 -0.06139 85 2S -0.02083 -0.09495 0.05552 -0.02946 0.05120 86 2PX -0.03120 0.01281 0.10541 -0.29936 0.01903 87 2PY 0.00823 0.00092 -0.06499 0.01525 -0.07131 88 2PZ 0.03355 -0.03291 0.07405 0.13077 -0.09950 89 3S -0.24328 -0.66923 0.47515 -0.11943 1.28286 90 3PX -0.06010 -0.05738 0.48262 -1.18961 -0.08824 91 3PY 0.14176 0.13816 -0.19355 0.13260 -0.33259 92 3PZ 0.06371 -0.24722 0.33189 0.49589 -0.81907 93 4XX 0.00236 0.00182 -0.01520 -0.00171 0.01027 94 4YY -0.00335 0.01049 0.00251 0.00077 0.00196 95 4ZZ 0.00078 0.00520 0.00886 0.00314 -0.02402 96 4XY 0.00133 0.00160 0.01775 0.00758 0.00049 97 4XZ 0.00082 0.00284 -0.00775 0.00143 -0.01389 98 4YZ 0.00610 0.00323 0.00288 -0.00411 -0.01216 99 11 C 1S 0.01301 -0.06056 -0.03027 -0.01385 -0.06152 100 2S -0.02078 0.09495 0.05559 0.02944 0.05130 101 2PX -0.03118 -0.01287 0.10620 0.29931 0.01774 102 2PY -0.00840 0.00087 0.06477 0.01541 0.07036 103 2PZ 0.03355 0.03292 0.07407 -0.13092 -0.09940 104 3S -0.24220 0.66940 0.47586 0.12316 1.28511 105 3PX -0.06006 0.05697 0.48559 1.18820 -0.09244 106 3PY -0.14257 0.13781 0.19292 0.13348 0.32882 107 3PZ 0.06351 0.24754 0.33169 -0.49917 -0.81884 108 4XX 0.00236 -0.00183 -0.01519 0.00182 0.01035 109 4YY -0.00335 -0.01050 0.00252 -0.00078 0.00184 110 4ZZ 0.00078 -0.00519 0.00883 -0.00329 -0.02399 111 4XY -0.00133 0.00160 -0.01771 0.00763 -0.00050 112 4XZ 0.00080 -0.00284 -0.00781 -0.00146 -0.01384 113 4YZ -0.00611 0.00323 -0.00289 -0.00409 0.01220 114 12 C 1S -0.03049 0.05349 0.01369 0.01877 0.04414 115 2S 0.04322 -0.08633 -0.01765 -0.04384 -0.05047 116 2PX 0.01099 -0.00093 0.00248 -0.02465 -0.03676 117 2PY 0.05150 -0.10990 -0.09718 0.00709 0.18704 118 2PZ 0.01424 -0.00166 0.07668 -0.01003 -0.19018 119 3S 0.45771 -0.53133 -0.24812 -0.23644 -0.78700 120 3PX 0.11791 -0.07129 0.00337 -0.38235 -0.21625 121 3PY 0.24785 -0.72533 -0.46707 -0.08906 0.92384 122 3PZ 0.08146 0.08479 0.24977 -0.03641 -0.84014 123 4XX -0.00320 -0.00112 0.00295 0.00542 0.00219 124 4YY -0.00204 0.00460 -0.00281 -0.00545 -0.00019 125 4ZZ -0.00169 0.00895 0.00263 0.00163 0.00440 126 4XY 0.00205 0.00611 -0.00357 -0.01082 -0.00140 127 4XZ -0.00275 0.00723 0.00846 0.01198 0.00156 128 4YZ -0.00098 0.00098 0.00726 0.00209 -0.00516 129 13 C 1S 0.00902 -0.05859 -0.01510 0.01036 0.00709 130 2S -0.03625 0.13599 0.05886 -0.00303 0.00082 131 2PX -0.01189 -0.02099 0.00030 0.04993 0.06842 132 2PY -0.01278 0.01857 0.02978 0.05770 -0.09831 133 2PZ 0.02816 -0.07634 0.02526 -0.01988 0.09146 134 3S -0.05656 0.42292 0.20883 -0.49254 -0.42205 135 3PX 0.04440 -0.39512 -0.02984 0.03122 0.24324 136 3PY -0.08909 0.34030 0.20700 0.27229 -0.33953 137 3PZ 0.06056 -0.60380 -0.09290 -0.10057 0.42453 138 4XX 0.00060 0.00135 0.00293 -0.00346 -0.00450 139 4YY -0.00387 -0.01272 0.00468 0.00662 0.01298 140 4ZZ 0.00042 0.00279 -0.00176 -0.00603 -0.00897 141 4XY 0.00419 -0.00327 -0.00698 0.00149 0.00908 142 4XZ -0.00137 0.00015 0.00310 -0.00592 -0.01241 143 4YZ 0.00224 -0.00692 -0.00326 -0.00122 -0.00230 144 14 C 1S 0.00896 0.05859 -0.01518 -0.01032 0.00710 145 2S -0.03615 -0.13602 0.05893 0.00280 0.00090 146 2PX -0.01197 0.02090 0.00012 -0.04943 0.06894 147 2PY 0.01272 0.01842 -0.02963 0.05817 0.09789 148 2PZ 0.02810 0.07638 0.02529 0.02033 0.09195 149 3S -0.05620 -0.42258 0.21126 0.49106 -0.42391 150 3PX 0.04379 0.39520 -0.02981 -0.02958 0.24451 151 3PY 0.08860 0.33893 -0.20618 0.27390 0.33842 152 3PZ 0.05991 0.60433 -0.09299 0.10363 0.42587 153 4XX 0.00058 -0.00134 0.00294 0.00343 -0.00451 154 4YY -0.00388 0.01274 0.00463 -0.00660 0.01302 155 4ZZ 0.00042 -0.00282 -0.00172 0.00598 -0.00901 156 4XY -0.00419 -0.00326 0.00699 0.00143 -0.00905 157 4XZ -0.00140 -0.00016 0.00313 0.00585 -0.01243 158 4YZ -0.00224 -0.00690 0.00326 -0.00124 0.00233 159 15 C 1S -0.03046 -0.05349 0.01369 -0.01859 0.04417 160 2S 0.04312 0.08636 -0.01752 0.04371 -0.05057 161 2PX 0.01099 0.00094 0.00254 0.02471 -0.03692 162 2PY -0.05153 -0.10979 0.09715 0.00608 -0.18652 163 2PZ 0.01420 0.00144 0.07700 0.00916 -0.19045 164 3S 0.45778 0.53108 -0.24876 0.23257 -0.78783 165 3PX 0.11759 0.07090 0.00482 0.38189 -0.21830 166 3PY -0.24744 -0.72509 0.46633 -0.09487 -0.92116 167 3PZ 0.08088 -0.08599 0.25096 0.03231 -0.84100 168 4XX -0.00320 0.00113 0.00295 -0.00541 0.00221 169 4YY -0.00206 -0.00462 -0.00278 0.00545 -0.00025 170 4ZZ -0.00167 -0.00894 0.00262 -0.00160 0.00443 171 4XY -0.00207 0.00610 0.00353 -0.01081 0.00141 172 4XZ -0.00276 -0.00723 0.00844 -0.01201 0.00164 173 4YZ 0.00097 0.00100 -0.00729 0.00214 0.00506 174 16 H 1S -0.00005 0.02508 -0.12079 0.03245 0.02494 175 2S 0.16837 0.45034 -1.02823 1.22728 -0.29255 176 17 H 1S -0.00470 -0.01119 0.03976 0.02678 0.06579 177 2S -0.02482 -0.52579 -0.10214 1.20407 0.08204 178 18 H 1S -0.01805 0.06788 0.00166 -0.02134 -0.00957 179 2S -0.47615 1.09004 0.63309 0.16943 -0.74609 180 19 H 1S -0.00955 -0.01868 0.01221 -0.02162 -0.03804 181 2S 0.17321 -1.03857 -0.22630 -0.05880 0.72396 182 20 H 1S -0.00962 0.01866 0.01224 0.02146 -0.03810 183 2S 0.17189 1.03825 -0.22651 0.06284 0.72559 184 21 H 1S -0.01810 -0.06791 0.00169 0.02127 -0.00977 185 2S -0.47578 -1.08986 0.63318 -0.17423 -0.74504 186 22 H 1S -0.00008 -0.02509 -0.12088 -0.03202 0.02535 187 2S 0.16797 -0.45018 -1.03175 -1.22546 -0.28520 188 23 H 1S -0.00475 0.01118 0.03960 -0.02664 0.06583 189 2S -0.02484 0.52548 -0.10540 -1.20334 0.08522 61 62 63 64 65 V V V V V Eigenvalues -- 0.24912 0.30439 0.31363 0.32662 0.37013 1 1 C 1S 0.00002 0.00002 0.00678 -0.00003 -0.00001 2 2S -0.00008 -0.00006 -0.02250 0.00012 0.00003 3 2PX 0.00007 0.00003 -0.00887 -0.00009 -0.00009 4 2PY 0.09120 0.07177 -0.00026 -0.03514 0.31615 5 2PZ -0.00015 0.00004 0.02877 -0.00012 0.00037 6 3S -0.00030 -0.00020 -0.05186 0.00015 0.00008 7 3PX 0.00009 0.00018 0.03587 -0.00039 0.00010 8 3PY -0.07854 0.09369 -0.00185 -0.95936 -0.10070 9 3PZ -0.00069 0.00000 0.05971 -0.00078 -0.00004 10 4XX -0.00001 -0.00001 -0.00469 0.00000 -0.00001 11 4YY -0.00002 0.00000 0.00334 0.00000 -0.00003 12 4ZZ 0.00002 0.00001 0.00190 -0.00002 0.00005 13 4XY 0.00725 0.00631 -0.00002 -0.00644 0.01098 14 4XZ 0.00000 0.00001 0.00288 -0.00002 0.00002 15 4YZ 0.00157 0.00332 -0.00003 -0.00985 0.01509 16 2 C 1S 0.00707 0.00781 -0.00106 0.02274 0.11314 17 2S 0.00509 -0.00683 -0.00354 0.00764 -0.12506 18 2PX 0.02774 -0.03872 -0.00273 0.12827 -0.15933 19 2PY 0.04316 -0.00896 -0.00481 0.24076 0.14957 20 2PZ -0.00634 0.05663 0.01939 0.08492 -0.22685 21 3S -0.28472 -0.09011 -0.02244 -1.25502 -2.60163 22 3PX 0.05047 -0.02105 -0.03684 0.70753 -1.07774 23 3PY 0.29427 -0.17704 -0.01800 1.79252 1.77097 24 3PZ -0.02128 0.08839 -0.02210 0.29658 -0.98084 25 4XX -0.00157 -0.00081 -0.00319 -0.00393 -0.00535 26 4YY 0.00599 0.00270 0.00034 0.02514 0.02344 27 4ZZ -0.00244 0.00106 0.00006 -0.00403 -0.01371 28 4XY 0.00176 0.00146 -0.00387 0.00483 0.00223 29 4XZ -0.00086 0.00204 0.00055 -0.01349 0.01116 30 4YZ 0.00092 0.00267 0.00372 -0.00090 -0.00420 31 3 C 1S -0.00706 -0.00782 -0.00110 -0.02273 -0.11317 32 2S -0.00517 0.00674 -0.00363 -0.00729 0.12508 33 2PX -0.02771 0.03844 -0.00320 -0.12816 0.15946 34 2PY 0.04315 -0.00902 0.00559 0.24094 0.14936 35 2PZ 0.00626 -0.05659 0.01920 -0.08449 0.22738 36 3S 0.28461 0.09027 -0.01916 1.25355 2.60205 37 3PX -0.05062 0.02088 -0.03907 -0.70834 1.07748 38 3PY 0.29432 -0.17676 0.02348 1.79349 1.76876 39 3PZ 0.02170 -0.08874 -0.02257 -0.29332 0.98507 40 4XX 0.00158 0.00079 -0.00317 0.00392 0.00539 41 4YY -0.00600 -0.00275 0.00026 -0.02510 -0.02340 42 4ZZ 0.00244 -0.00102 0.00005 0.00402 0.01362 43 4XY 0.00177 0.00141 0.00388 0.00481 0.00230 44 4XZ 0.00086 -0.00204 0.00062 0.01353 -0.01115 45 4YZ 0.00087 0.00266 -0.00371 -0.00095 -0.00427 46 4 H 1S -0.00003 -0.00004 -0.01419 0.00005 -0.00007 47 2S -0.00019 -0.00004 0.04276 0.00016 0.00002 48 5 H 1S 0.00010 0.00005 0.00721 0.00002 0.00004 49 2S 0.00106 0.00025 -0.06133 -0.00016 -0.00020 50 6 H 1S -0.00775 0.01324 -0.01282 -0.02440 0.06614 51 2S -0.09437 0.28193 0.02592 -0.34180 -0.96059 52 7 H 1S 0.00770 -0.01325 -0.01274 0.02449 -0.06665 53 2S 0.09411 -0.28184 0.02747 0.34208 0.96228 54 8 O 1S -0.00213 0.00067 -0.00134 -0.01841 0.04214 55 2S 0.00232 -0.01330 -0.02265 0.05337 -0.03829 56 2PX 0.01725 0.03935 0.03642 -0.18591 0.17941 57 2PY 0.00798 0.02604 0.03307 -0.08113 -0.01797 58 2PZ -0.03256 0.00829 -0.01310 -0.15789 0.16693 59 3S 0.00729 0.01951 0.09580 0.17099 -0.92215 60 3PX -0.01103 0.04500 0.00176 -0.44744 0.39741 61 3PY -0.01792 0.03113 0.03055 -0.21277 -0.29237 62 3PZ -0.04117 0.04903 -0.00748 -0.41082 0.27626 63 4XX -0.00245 -0.00765 -0.00357 0.00468 0.02427 64 4YY -0.00397 -0.00386 -0.00884 -0.00898 -0.00074 65 4ZZ 0.00187 0.00046 -0.01005 0.00488 0.01830 66 4XY -0.00585 0.00005 0.00146 -0.02045 -0.02166 67 4XZ -0.00773 -0.00506 -0.00141 0.00121 -0.01206 68 4YZ -0.00538 -0.00457 -0.00269 -0.01791 -0.01723 69 9 O 1S 0.00213 -0.00068 -0.00129 0.01838 -0.04208 70 2S -0.00236 0.01329 -0.02294 -0.05334 0.03807 71 2PX -0.01732 -0.03931 0.03730 0.18586 -0.17942 72 2PY 0.00798 0.02592 -0.03346 -0.08117 -0.01749 73 2PZ 0.03257 -0.00830 -0.01260 0.15764 -0.16671 74 3S -0.00730 -0.01932 0.09570 -0.17014 0.92146 75 3PX 0.01085 -0.04505 0.00335 0.44726 -0.39736 76 3PY -0.01786 0.03114 -0.03134 -0.21351 -0.29136 77 3PZ 0.04115 -0.04896 -0.00606 0.40989 -0.27653 78 4XX 0.00244 0.00766 -0.00361 -0.00469 -0.02432 79 4YY 0.00397 0.00385 -0.00886 0.00906 0.00081 80 4ZZ -0.00189 -0.00048 -0.01010 -0.00495 -0.01837 81 4XY -0.00588 0.00002 -0.00153 -0.02044 -0.02168 82 4XZ 0.00770 0.00504 -0.00144 -0.00121 0.01203 83 4YZ -0.00536 -0.00456 0.00265 -0.01788 -0.01716 84 10 C 1S -0.04258 -0.02516 0.01175 -0.00100 0.00756 85 2S 0.04870 0.02442 -0.00758 0.00886 0.00492 86 2PX -0.03235 -0.14636 0.02939 0.00394 -0.00981 87 2PY 0.32586 -0.14188 0.07100 -0.07001 -0.01892 88 2PZ -0.12540 -0.20187 0.02887 -0.00708 0.05841 89 3S 0.69803 0.42711 -0.49288 0.01437 -0.20547 90 3PX -0.14542 -0.59024 -0.15138 0.00258 -0.00949 91 3PY 1.37257 -0.47603 0.29476 -0.28843 -0.14389 92 3PZ -0.45351 -0.90140 0.04879 -0.03205 0.24777 93 4XX 0.01496 -0.00165 -0.00573 -0.00478 0.00053 94 4YY -0.02629 0.00811 0.01237 0.00495 0.00126 95 4ZZ 0.00593 -0.01032 -0.00587 0.00219 0.00276 96 4XY 0.00262 0.00239 -0.00661 0.00052 0.00138 97 4XZ 0.00091 -0.01346 -0.00625 -0.00205 -0.01216 98 4YZ 0.00503 0.00516 0.02349 -0.00173 -0.00195 99 11 C 1S 0.04236 0.02515 0.01175 0.00098 -0.00751 100 2S -0.04852 -0.02435 -0.00768 -0.00881 -0.00489 101 2PX 0.03240 0.14614 0.02892 -0.00399 0.01016 102 2PY 0.32596 -0.14236 -0.07104 -0.06974 -0.01888 103 2PZ 0.12561 0.20172 0.02878 0.00668 -0.05854 104 3S -0.69305 -0.42751 -0.49246 -0.01305 0.20401 105 3PX 0.14522 0.58929 -0.15358 -0.00212 0.00996 106 3PY 1.37328 -0.47800 -0.29471 -0.28759 -0.14411 107 3PZ 0.45291 0.90053 0.04786 0.03150 -0.24716 108 4XX -0.01492 0.00163 -0.00572 0.00480 -0.00055 109 4YY 0.02627 -0.00809 0.01243 -0.00500 -0.00125 110 4ZZ -0.00599 0.01033 -0.00595 -0.00216 -0.00273 111 4XY 0.00266 0.00241 0.00664 0.00050 0.00133 112 4XZ -0.00096 0.01342 -0.00629 0.00211 0.01224 113 4YZ 0.00514 0.00508 -0.02346 -0.00165 -0.00202 114 12 C 1S 0.00509 -0.05453 0.04998 -0.01192 0.00111 115 2S 0.01902 0.06374 -0.05069 0.01470 0.03166 116 2PX 0.03115 -0.03940 0.16613 -0.08632 0.01371 117 2PY -0.04658 -0.04801 0.13019 0.02941 -0.00227 118 2PZ -0.03048 0.15534 0.17522 0.02946 0.00004 119 3S -0.41732 1.37306 -1.44373 0.20518 -0.12346 120 3PX 0.26574 -0.06202 1.07121 0.06998 -0.13129 121 3PY -0.13501 -0.13827 0.85916 0.07212 0.14671 122 3PZ 0.13776 0.67845 1.01436 0.10760 -0.14357 123 4XX 0.00288 -0.00926 0.01017 0.00493 -0.00617 124 4YY -0.00723 0.02209 -0.00268 -0.00404 0.00160 125 4ZZ 0.00579 -0.01850 -0.00219 -0.00470 0.00849 126 4XY 0.01177 0.01095 0.01300 0.00592 0.00780 127 4XZ 0.00620 -0.01085 0.00239 0.00062 -0.00589 128 4YZ 0.01994 0.01506 0.01317 -0.00469 -0.00689 129 13 C 1S -0.00767 -0.04923 -0.06115 0.00236 0.00126 130 2S 0.01973 0.05131 0.03525 0.00784 -0.02230 131 2PX 0.06484 0.02938 0.10821 0.06914 -0.02071 132 2PY -0.01834 -0.19976 0.04503 0.03374 -0.03080 133 2PZ 0.15629 -0.04041 0.10441 -0.05983 -0.00492 134 3S 0.13878 1.39873 1.97756 0.07873 0.13901 135 3PX 0.36009 -0.00143 0.90505 0.13148 -0.04278 136 3PY -0.17830 -1.37782 0.73182 -0.10040 -0.22914 137 3PZ 0.57718 -0.29860 0.79119 -0.00162 0.03197 138 4XX 0.00611 0.00236 -0.01769 -0.01089 0.00251 139 4YY -0.00103 -0.02467 0.00751 0.01039 -0.00341 140 4ZZ -0.00484 0.01757 -0.00119 0.00624 -0.00018 141 4XY 0.00242 -0.00357 -0.02265 0.00387 0.00020 142 4XZ 0.00232 0.01440 -0.01147 0.00798 -0.00116 143 4YZ 0.00641 0.00067 -0.02427 -0.00015 -0.00159 144 14 C 1S 0.00771 0.04914 -0.06116 -0.00215 -0.00129 145 2S -0.01976 -0.05111 0.03526 -0.00798 0.02195 146 2PX -0.06479 -0.02936 0.10761 -0.06951 0.02048 147 2PY -0.01770 -0.19978 -0.04473 0.03375 -0.03090 148 2PZ -0.15601 0.04039 0.10438 0.05957 0.00494 149 3S -0.14083 -1.39665 1.97724 -0.08618 -0.13742 150 3PX -0.35981 0.00158 0.90147 -0.13492 0.04305 151 3PY -0.17590 -1.37892 -0.73232 -0.09739 -0.22963 152 3PZ -0.57628 0.29789 0.78924 -0.00171 -0.03221 153 4XX -0.00609 -0.00239 -0.01760 0.01094 -0.00255 154 4YY 0.00105 0.02473 0.00733 -0.01045 0.00335 155 4ZZ 0.00481 -0.01759 -0.00114 -0.00623 0.00020 156 4XY 0.00239 -0.00349 0.02272 0.00376 0.00019 157 4XZ -0.00235 -0.01440 -0.01143 -0.00793 0.00111 158 4YZ 0.00641 0.00076 0.02429 -0.00023 -0.00158 159 15 C 1S -0.00495 0.05462 0.04988 0.01175 -0.00113 160 2S -0.01918 -0.06390 -0.05072 -0.01446 -0.03160 161 2PX -0.03129 0.03919 0.16619 0.08569 -0.01374 162 2PY -0.04705 -0.04811 -0.13046 0.02989 -0.00215 163 2PZ 0.02967 -0.15522 0.17487 -0.02994 0.00055 164 3S 0.41483 -1.37565 -1.44066 -0.19960 0.12333 165 3PX -0.26664 0.06258 1.06847 -0.07414 0.13187 166 3PY -0.13686 -0.13897 -0.86063 0.07577 0.14641 167 3PZ -0.14162 -0.67736 1.01268 -0.11124 0.14527 168 4XX -0.00286 0.00931 0.01012 -0.00492 0.00618 169 4YY 0.00715 -0.02216 -0.00258 0.00405 -0.00165 170 4ZZ -0.00572 0.01852 -0.00225 0.00471 -0.00845 171 4XY 0.01181 0.01091 -0.01299 0.00593 0.00773 172 4XZ -0.00618 0.01091 0.00233 -0.00061 0.00585 173 4YZ 0.01999 0.01496 -0.01318 -0.00462 -0.00686 174 16 H 1S 0.05927 -0.00897 -0.03390 -0.01508 -0.03028 175 2S 0.65848 0.47097 0.15092 -0.11675 -0.11309 176 17 H 1S -0.03634 -0.01803 -0.04190 0.00555 -0.02157 177 2S -0.53283 0.09877 0.07634 0.09646 0.19846 178 18 H 1S -0.04860 0.09266 -0.02694 -0.01839 -0.00928 179 2S 0.14606 -0.07514 -0.43603 -0.18286 -0.11053 180 19 H 1S 0.00061 0.06451 0.08432 0.04206 -0.00091 181 2S 0.70279 0.13233 0.19551 0.06177 0.05937 182 20 H 1S -0.00079 -0.06442 0.08429 -0.04239 0.00080 183 2S -0.70061 -0.13156 0.19470 -0.06262 -0.05962 184 21 H 1S 0.04854 -0.09263 -0.02671 0.01847 0.00896 185 2S -0.14787 0.07426 -0.43559 0.18429 0.11040 186 22 H 1S -0.05911 0.00900 -0.03399 0.01527 0.03026 187 2S -0.65956 -0.47088 0.15253 0.11638 0.11283 188 23 H 1S 0.03655 0.01795 -0.04199 -0.00544 0.02132 189 2S 0.53287 -0.09814 0.07741 -0.09633 -0.19795 66 67 68 69 70 V V V V V Eigenvalues -- 0.43216 0.47398 0.47797 0.49140 0.50829 1 1 C 1S -0.00001 0.01004 -0.00001 0.00756 -0.01608 2 2S 0.00018 -0.36572 0.00102 -0.00669 0.09779 3 2PX -0.00014 0.37689 -0.00115 -0.13877 -0.29018 4 2PY -0.10843 -0.00019 0.00498 -0.00023 -0.00089 5 2PZ -0.00018 0.31853 -0.00093 0.05651 0.03630 6 3S -0.00051 0.91959 -0.00275 -0.07160 -0.12210 7 3PX 0.00008 -0.79838 0.00267 0.39784 0.43589 8 3PY 0.12639 0.00072 0.10557 0.00025 0.00177 9 3PZ 0.00039 -0.70972 0.00226 -0.12347 -0.34500 10 4XX 0.00001 -0.01089 0.00000 -0.02612 -0.03731 11 4YY 0.00001 0.03632 -0.00009 0.00517 0.00493 12 4ZZ -0.00002 -0.01433 0.00006 0.02865 0.01858 13 4XY -0.00484 -0.00001 -0.00374 -0.00002 -0.00001 14 4XZ 0.00000 -0.01528 0.00007 0.01366 -0.00820 15 4YZ -0.00822 0.00001 -0.00878 -0.00004 -0.00005 16 2 C 1S -0.00852 -0.00394 0.00861 0.00101 -0.02782 17 2S 0.00055 -0.21694 -0.06309 -0.08086 -0.01528 18 2PX 0.01241 0.05350 -0.10312 -0.19424 0.16450 19 2PY -0.01582 0.31627 -0.07038 -0.01996 0.20517 20 2PZ -0.02137 0.10309 -0.11360 0.10963 0.29684 21 3S 0.24242 0.06207 0.06688 0.02875 0.07269 22 3PX -0.06061 -0.04785 -0.10747 0.22586 -0.16314 23 3PY -0.09694 -0.42536 -0.14965 -0.02414 -0.19087 24 3PZ 0.03023 -0.22607 -0.09932 -0.13228 -0.32483 25 4XX 0.00105 0.00757 -0.00266 -0.00458 0.00943 26 4YY -0.00304 -0.07461 -0.00885 -0.00698 -0.01798 27 4ZZ 0.00216 0.02595 0.00878 -0.00176 -0.03211 28 4XY -0.00297 0.00277 -0.00242 0.01434 -0.02747 29 4XZ 0.00126 -0.02765 0.00476 -0.00534 -0.02622 30 4YZ -0.00144 0.00251 0.00129 0.02035 0.00775 31 3 C 1S 0.00851 -0.00402 -0.00858 0.00100 -0.02781 32 2S 0.00015 -0.21667 0.06420 -0.08120 -0.01580 33 2PX -0.01214 0.05436 0.10209 -0.19450 0.16377 34 2PY -0.01516 -0.31633 -0.06880 0.02021 -0.20541 35 2PZ 0.02127 0.10381 0.11287 0.10973 0.29609 36 3S -0.24239 0.06122 -0.06736 0.02936 0.07318 37 3PX 0.05986 -0.04813 0.10842 0.22595 -0.16240 38 3PY -0.09798 0.42449 -0.15189 0.02408 0.19027 39 3PZ -0.03036 -0.22555 0.10005 -0.13177 -0.32368 40 4XX -0.00108 0.00759 0.00256 -0.00454 0.00940 41 4YY 0.00324 -0.07471 0.00926 -0.00704 -0.01802 42 4ZZ -0.00223 0.02585 -0.00887 -0.00180 -0.03215 43 4XY -0.00288 -0.00269 -0.00247 -0.01433 0.02752 44 4XZ -0.00118 -0.02775 -0.00464 -0.00538 -0.02620 45 4YZ -0.00142 -0.00277 0.00128 -0.02038 -0.00774 46 4 H 1S 0.00002 0.05632 -0.00030 -0.11207 -0.15000 47 2S 0.00018 0.05052 -0.00019 -0.09428 -0.07493 48 5 H 1S -0.00004 0.03697 -0.00007 0.07927 0.08965 49 2S -0.00001 0.00405 0.00005 0.07711 0.24454 50 6 H 1S -0.00191 -0.07788 0.02213 -0.08491 -0.19774 51 2S -0.07264 -0.02485 -0.02985 0.08732 -0.04186 52 7 H 1S 0.00192 -0.07847 -0.02176 -0.08502 -0.19786 53 2S 0.07205 -0.02395 0.03013 0.08782 -0.04209 54 8 O 1S -0.00187 0.01083 0.00845 -0.00174 0.01451 55 2S 0.02436 0.05184 0.01323 -0.03068 -0.13470 56 2PX -0.04316 0.06616 0.01157 -0.02352 -0.00467 57 2PY -0.02805 0.08542 -0.04271 0.07260 -0.11374 58 2PZ 0.01780 0.04882 0.07950 0.00519 0.13800 59 3S 0.02178 -0.49436 -0.13081 0.07021 0.26398 60 3PX 0.00350 -0.04401 0.11394 -0.07298 -0.06731 61 3PY 0.01762 -0.33899 0.01541 -0.01399 0.01202 62 3PZ 0.00906 -0.00459 0.06755 0.07325 0.03837 63 4XX 0.00510 0.05361 0.01289 -0.00813 -0.01020 64 4YY 0.01151 -0.05518 0.01129 -0.01384 -0.02054 65 4ZZ 0.00650 0.04800 0.01685 -0.02074 -0.02280 66 4XY 0.00422 -0.02191 -0.00789 0.01261 -0.00400 67 4XZ 0.00981 -0.01917 0.01776 -0.01577 0.03914 68 4YZ 0.00900 -0.02344 0.00254 0.00086 -0.00748 69 9 O 1S 0.00185 0.01077 -0.00852 -0.00173 0.01452 70 2S -0.02445 0.05186 -0.01358 -0.03072 -0.13464 71 2PX 0.04325 0.06605 -0.01196 -0.02341 -0.00444 72 2PY -0.02795 -0.08586 -0.04233 -0.07265 0.11330 73 2PZ -0.01787 0.04811 -0.07994 0.00520 0.13854 74 3S -0.02100 -0.49406 0.13382 0.07037 0.26348 75 3PX -0.00342 -0.04445 -0.11384 -0.07307 -0.06781 76 3PY 0.01708 0.33914 0.01364 0.01388 -0.01183 77 3PZ -0.00918 -0.00422 -0.06736 0.07324 0.03794 78 4XX -0.00515 0.05353 -0.01321 -0.00813 -0.01014 79 4YY -0.01148 -0.05531 -0.01101 -0.01387 -0.02061 80 4ZZ -0.00655 0.04800 -0.01717 -0.02072 -0.02277 81 4XY 0.00423 0.02180 -0.00804 -0.01257 0.00409 82 4XZ -0.00973 -0.01925 -0.01772 -0.01577 0.03916 83 4YZ 0.00899 0.02321 0.00242 -0.00081 0.00762 84 10 C 1S 0.05783 -0.00512 0.00860 0.00042 0.00109 85 2S 0.02159 -0.06917 0.00010 0.06018 0.00085 86 2PX -0.01407 -0.16200 -0.00979 0.07809 0.21372 87 2PY 0.02778 -0.05383 -0.18906 0.29547 0.02125 88 2PZ 0.08576 0.16423 -0.15410 0.04081 -0.00815 89 3S -1.82689 0.05196 -0.03491 -0.21192 0.08717 90 3PX 0.50943 0.24022 0.06298 -0.13896 -0.28034 91 3PY -0.40718 0.04730 -1.14342 -0.30587 -0.05985 92 3PZ 1.62441 -0.14308 -0.40130 -0.03654 -0.01724 93 4XX -0.01903 -0.00224 0.00430 -0.01282 0.00779 94 4YY -0.00218 -0.01650 0.00722 0.06120 0.00622 95 4ZZ 0.02746 -0.00826 -0.01038 -0.03539 -0.00315 96 4XY 0.00209 0.02139 0.00233 -0.01223 -0.02783 97 4XZ 0.01037 -0.02755 0.02012 -0.00821 0.04324 98 4YZ -0.00174 -0.01511 -0.00790 -0.01214 0.00195 99 11 C 1S -0.05780 -0.00528 -0.00860 0.00042 0.00110 100 2S -0.02157 -0.06892 0.00027 0.06016 0.00092 101 2PX 0.01473 -0.16216 0.01085 0.07794 0.21391 102 2PY 0.02815 0.05237 -0.18929 -0.29512 -0.02125 103 2PZ -0.08598 0.16484 0.15314 0.03993 -0.00806 104 3S 1.82614 0.05360 0.03599 -0.21130 0.08735 105 3PX -0.50841 0.23891 -0.06584 -0.13923 -0.28021 106 3PY -0.40493 -0.05390 -1.14330 0.30737 0.05876 107 3PZ -1.62428 -0.14286 0.39989 -0.03693 -0.01640 108 4XX 0.01911 -0.00215 -0.00419 -0.01281 0.00772 109 4YY 0.00212 -0.01660 -0.00720 0.06119 0.00624 110 4ZZ -0.02746 -0.00827 0.01038 -0.03539 -0.00306 111 4XY 0.00207 -0.02133 0.00261 0.01228 0.02776 112 4XZ -0.01020 -0.02776 -0.02002 -0.00815 0.04337 113 4YZ -0.00175 0.01507 -0.00799 0.01232 -0.00196 114 12 C 1S 0.08006 0.00740 0.04112 -0.00014 -0.00066 115 2S -0.05665 -0.09499 0.01211 0.02335 -0.13236 116 2PX -0.11004 -0.04981 0.05344 -0.24891 0.09754 117 2PY 0.12919 0.06192 0.05925 0.00835 0.00576 118 2PZ -0.14467 -0.02262 0.19038 -0.19380 0.07408 119 3S -2.35122 0.00092 -2.13616 0.15071 -0.00543 120 3PX 0.28569 0.04456 1.64574 0.47684 -0.05906 121 3PY 1.87570 -0.03745 0.91657 0.00637 0.10364 122 3PZ -0.57021 0.19946 1.79472 0.34611 -0.17663 123 4XX 0.00042 -0.00230 0.02201 0.01144 -0.00871 124 4YY 0.00197 0.01229 -0.00831 -0.00922 -0.00639 125 4ZZ -0.00838 -0.02269 -0.01407 -0.01039 -0.00565 126 4XY 0.01705 -0.01241 0.00696 0.02811 -0.01020 127 4XZ -0.01028 -0.00881 0.01376 0.01366 -0.02767 128 4YZ 0.00522 0.01343 0.01276 0.02800 -0.00002 129 13 C 1S -0.09297 -0.00215 -0.03354 -0.00379 -0.00423 130 2S 0.03009 -0.05787 0.01654 0.06472 -0.33221 131 2PX 0.04078 -0.09769 0.16414 0.12705 -0.08384 132 2PY -0.15069 0.05028 0.22067 0.24759 0.03581 133 2PZ 0.11585 0.12654 0.11076 0.13670 -0.06452 134 3S 3.56254 0.19700 1.44801 -0.00121 0.36926 135 3PX 1.02208 0.08908 1.81195 -0.14261 0.06563 136 3PY -2.25774 0.03641 1.70628 -0.36980 -0.01808 137 3PZ 1.26092 -0.11301 1.45172 -0.15683 0.08008 138 4XX 0.00254 0.00693 -0.01399 0.01033 -0.00995 139 4YY -0.00693 -0.00872 0.02035 -0.02347 -0.04658 140 4ZZ 0.00746 -0.00206 0.00216 0.01748 -0.01513 141 4XY 0.00894 -0.00694 0.00323 0.01906 -0.00378 142 4XZ 0.00498 -0.00169 -0.00247 0.01944 -0.03192 143 4YZ 0.00821 -0.00590 0.00468 0.01971 -0.00084 144 14 C 1S 0.09297 -0.00186 0.03360 -0.00378 -0.00423 145 2S -0.03044 -0.05818 -0.01606 0.06474 -0.33225 146 2PX -0.04083 -0.09898 -0.16322 0.12695 -0.08395 147 2PY -0.15081 -0.04919 0.22085 -0.24824 -0.03554 148 2PZ -0.11630 0.12575 -0.11109 0.13641 -0.06459 149 3S -3.56238 0.18456 -1.45312 -0.00020 0.36833 150 3PX -1.02381 0.07782 -1.81178 -0.14057 0.06451 151 3PY -2.25454 -0.02981 1.71257 0.36827 0.01961 152 3PZ -1.26446 -0.12299 -1.45058 -0.15542 0.07929 153 4XX -0.00256 0.00700 0.01392 0.01025 -0.00994 154 4YY 0.00678 -0.00890 -0.02035 -0.02335 -0.04659 155 4ZZ -0.00738 -0.00206 -0.00204 0.01746 -0.01516 156 4XY 0.00891 0.00699 0.00309 -0.01911 0.00377 157 4XZ -0.00498 -0.00170 0.00255 0.01940 -0.03192 158 4YZ 0.00826 0.00593 0.00453 -0.01980 0.00081 159 15 C 1S -0.08007 0.00705 -0.04120 -0.00014 -0.00068 160 2S 0.05694 -0.09485 -0.01138 0.02363 -0.13279 161 2PX 0.11042 -0.04993 -0.05369 -0.24895 0.09738 162 2PY 0.12934 -0.06117 0.06018 -0.00788 -0.00625 163 2PZ 0.14508 -0.02292 -0.19038 -0.19356 0.07364 164 3S 2.35137 0.01550 2.13865 0.14904 -0.00384 165 3PX -0.28302 0.03449 -1.64547 0.47819 -0.06058 166 3PY 1.87569 0.04457 0.92169 -0.00784 -0.10238 167 3PZ 0.57303 0.18975 -1.79679 0.34873 -0.17827 168 4XX -0.00037 -0.00239 -0.02192 0.01139 -0.00870 169 4YY -0.00205 0.01230 0.00820 -0.00906 -0.00647 170 4ZZ 0.00848 -0.02259 0.01418 -0.01048 -0.00573 171 4XY 0.01694 0.01246 0.00691 -0.02817 0.01022 172 4XZ 0.01031 -0.00889 -0.01361 0.01360 -0.02765 173 4YZ 0.00524 -0.01330 0.01287 -0.02803 0.00007 174 16 H 1S -0.05308 -0.08385 0.07784 -0.02351 0.14639 175 2S -0.17319 -0.08963 -0.11361 0.07990 0.02178 176 17 H 1S 0.05916 0.14017 0.06583 -0.02991 -0.17017 177 2S 0.28296 -0.06704 -0.03716 0.04896 0.06079 178 18 H 1S 0.08363 0.07562 -0.03360 -0.01004 -0.02078 179 2S -0.74016 -0.00078 -0.21687 -0.02503 -0.07773 180 19 H 1S -0.04079 0.00354 -0.03622 -0.01160 -0.07759 181 2S 1.03632 -0.07638 0.42468 0.04191 -0.04272 182 20 H 1S 0.04077 0.00367 0.03593 -0.01152 -0.07755 183 2S -1.03648 -0.08036 -0.42420 0.04207 -0.04266 184 21 H 1S -0.08384 0.07538 0.03335 -0.01000 -0.02085 185 2S 0.74122 0.00160 0.21736 -0.02522 -0.07764 186 22 H 1S 0.05307 -0.08410 -0.07701 -0.02344 0.14638 187 2S 0.17268 -0.08836 0.11375 0.07992 0.02134 188 23 H 1S -0.05931 0.13959 -0.06652 -0.02985 -0.16995 189 2S -0.28278 -0.06697 0.03739 0.04885 0.06066 71 72 73 74 75 V V V V V Eigenvalues -- 0.52317 0.54653 0.54788 0.54867 0.56890 1 1 C 1S -0.01516 0.00001 -0.00355 -0.02241 0.00003 2 2S 0.14617 -0.00224 0.13288 0.25193 -0.00022 3 2PX -0.06785 0.00317 -0.17490 -0.28191 -0.00030 4 2PY 0.00060 -0.85336 -0.02135 0.00488 -0.25718 5 2PZ -0.45827 0.00313 -0.22542 -0.30887 -0.00020 6 3S -0.30170 0.00405 -0.23160 -0.34978 -0.00004 7 3PX 0.11513 -0.01244 0.63199 0.66312 0.00133 8 3PY -0.00102 1.46659 0.03653 -0.00879 0.53730 9 3PZ 0.94722 -0.01079 0.72547 0.94823 0.00081 10 4XX 0.02770 -0.00010 0.00796 0.01273 -0.00001 11 4YY -0.03414 0.00062 -0.02552 -0.01969 0.00004 12 4ZZ -0.03183 -0.00036 0.00560 -0.02081 -0.00004 13 4XY 0.00001 -0.04316 -0.00115 0.00022 -0.03032 14 4XZ 0.00050 -0.00067 0.03051 0.01655 0.00005 15 4YZ 0.00001 -0.05046 -0.00132 0.00028 -0.02432 16 2 C 1S -0.00942 0.04603 -0.00532 -0.02160 0.01973 17 2S 0.01682 -0.04083 -0.16718 0.00664 -0.08547 18 2PX 0.33503 0.15400 -0.28720 -0.00044 -0.43681 19 2PY 0.06260 0.17761 0.13583 0.18577 -0.07077 20 2PZ -0.13060 -0.03297 0.02684 0.07960 -0.05811 21 3S -0.14373 -1.08429 -0.01922 -0.13324 -0.12372 22 3PX -0.40297 -0.69611 0.52457 0.14738 0.89872 23 3PY -0.19210 0.73241 -0.36097 -0.36108 0.13580 24 3PZ 0.17584 -0.27448 0.14603 -0.02909 0.07827 25 4XX -0.02495 -0.00928 -0.00463 0.00147 0.01663 26 4YY 0.00106 0.02241 -0.03019 -0.00953 -0.00741 27 4ZZ 0.00248 -0.01040 0.01519 -0.00794 0.02182 28 4XY -0.02334 -0.01440 0.04736 0.00814 -0.00659 29 4XZ -0.01122 0.01171 -0.01477 -0.02025 0.02827 30 4YZ -0.02612 -0.01524 0.00138 0.00890 0.00069 31 3 C 1S -0.00949 -0.04589 -0.00774 -0.02111 -0.01978 32 2S 0.01735 0.04857 -0.16498 0.00622 0.08363 33 2PX 0.33540 -0.13978 -0.29311 0.00089 0.43690 34 2PY -0.06255 0.18251 -0.12634 -0.18782 -0.07013 35 2PZ -0.13088 0.03192 0.02906 0.07922 0.05675 36 3S -0.14324 1.08342 0.03624 -0.14555 0.12758 37 3PX -0.40176 0.67070 0.55586 0.14032 -0.89781 38 3PY 0.19311 0.71619 0.39731 0.35297 0.13390 39 3PZ 0.17638 0.26923 0.15881 -0.03208 -0.07707 40 4XX -0.02496 0.00952 -0.00419 0.00140 -0.01647 41 4YY 0.00109 -0.02094 -0.03146 -0.00928 0.00724 42 4ZZ 0.00253 0.00952 0.01563 -0.00806 -0.02207 43 4XY 0.02337 -0.01212 -0.04798 -0.00793 -0.00652 44 4XZ -0.01115 -0.01117 -0.01557 -0.02019 -0.02840 45 4YZ 0.02614 -0.01537 -0.00230 -0.00876 0.00042 46 4 H 1S 0.06054 0.00207 -0.09347 -0.06923 -0.00019 47 2S 0.03882 0.00427 -0.19544 -0.13718 -0.00059 48 5 H 1S -0.16528 0.00177 -0.12985 -0.23028 -0.00020 49 2S -0.22742 0.00281 -0.19988 -0.31385 0.00009 50 6 H 1S 0.09128 0.08666 0.00547 -0.12405 0.04015 51 2S 0.08636 -0.39766 0.30197 0.18872 0.03388 52 7 H 1S 0.09098 -0.08835 0.00050 -0.12330 -0.04151 53 2S 0.08683 0.38500 0.32216 0.18463 -0.03461 54 8 O 1S -0.00211 0.00735 0.00137 0.00431 0.00343 55 2S -0.13996 -0.09660 -0.01505 -0.15611 -0.07793 56 2PX 0.10181 -0.02510 -0.07731 0.02798 0.10057 57 2PY -0.15662 -0.21044 -0.04488 -0.11563 -0.14901 58 2PZ -0.08781 -0.05649 -0.03900 -0.04636 0.04608 59 3S 0.61684 0.27850 0.08662 0.56776 0.54539 60 3PX 0.00955 0.21740 0.05557 -0.01110 0.04175 61 3PY 0.19741 0.01617 0.02214 0.15447 0.09892 62 3PZ -0.12187 0.25697 0.07027 0.01140 -0.02085 63 4XX -0.04011 -0.02043 -0.01323 -0.03963 0.00329 64 4YY 0.00208 -0.00048 0.02092 -0.00637 -0.01383 65 4ZZ -0.04398 -0.01470 -0.01065 -0.04206 0.00358 66 4XY -0.00357 0.05353 0.01958 0.01229 0.00363 67 4XZ 0.03599 0.01660 -0.01255 0.02827 0.05638 68 4YZ 0.00379 0.05881 0.02400 0.01758 -0.00434 69 9 O 1S -0.00214 -0.00740 0.00099 0.00439 -0.00341 70 2S -0.13992 0.09573 -0.00978 -0.15711 0.07760 71 2PX 0.10174 0.02933 -0.07638 0.02767 -0.10080 72 2PY 0.15677 -0.21167 0.03397 0.11799 -0.14969 73 2PZ -0.08784 0.05717 -0.03625 -0.04682 -0.04646 74 3S 0.61739 -0.27686 0.07062 0.57053 -0.54595 75 3PX 0.00934 -0.21974 0.04476 -0.00866 -0.04101 76 3PY -0.19738 0.01608 -0.02112 -0.15459 0.09882 77 3PZ -0.12237 -0.26000 0.05732 0.01390 0.02165 78 4XX -0.04010 0.02064 -0.01218 -0.03987 -0.00359 79 4YY 0.00211 -0.00083 0.02109 -0.00630 0.01378 80 4ZZ -0.04406 0.01495 -0.00988 -0.04226 -0.00361 81 4XY 0.00349 0.05432 -0.01692 -0.01293 0.00362 82 4XZ 0.03596 -0.01566 -0.01354 0.02840 -0.05655 83 4YZ -0.00375 0.05971 -0.02102 -0.01814 -0.00427 84 10 C 1S 0.00315 -0.00388 0.00060 0.00101 0.00270 85 2S -0.11638 0.04464 -0.06149 0.09935 -0.11701 86 2PX 0.01473 -0.10821 0.06234 -0.23153 0.04361 87 2PY 0.07425 0.07891 -0.19116 0.06704 0.05912 88 2PZ 0.27261 -0.11549 0.09672 -0.26992 0.17041 89 3S 0.15248 -0.28143 -0.18164 -0.21662 0.56231 90 3PX 0.00006 -0.04166 -0.11960 0.26151 -0.31115 91 3PY -0.04445 -0.16603 0.24896 -0.11887 0.30871 92 3PZ -0.32937 0.08687 -0.05837 0.35081 -0.42792 93 4XX 0.00286 0.00914 0.02673 -0.03046 0.00330 94 4YY -0.00474 -0.00810 -0.04705 0.02863 -0.00350 95 4ZZ -0.01540 -0.00869 -0.00747 0.01716 0.00007 96 4XY 0.00627 -0.00168 -0.02256 0.01525 0.00010 97 4XZ -0.02148 -0.00667 0.00191 -0.01412 0.01260 98 4YZ -0.00577 -0.00340 -0.03320 -0.01489 0.00843 99 11 C 1S 0.00316 0.00387 0.00075 0.00090 -0.00260 100 2S -0.11651 -0.04077 -0.06298 0.09991 0.11638 101 2PX 0.01435 0.10208 0.06751 -0.23212 -0.04365 102 2PY -0.07466 0.06881 0.19503 -0.06762 0.05673 103 2PZ 0.27286 0.10840 0.10162 -0.27137 -0.16853 104 3S 0.15291 0.28776 -0.16885 -0.21919 -0.55888 105 3PX 0.00060 0.05093 -0.11728 0.25991 0.31143 106 3PY 0.04481 -0.15317 -0.25474 0.11958 0.31191 107 3PZ -0.32978 -0.08119 -0.06282 0.35103 0.42636 108 4XX 0.00288 -0.01075 0.02632 -0.03030 -0.00345 109 4YY -0.00475 0.01060 -0.04667 0.02847 0.00383 110 4ZZ -0.01541 0.00925 -0.00699 0.01705 -0.00002 111 4XY -0.00624 -0.00303 0.02242 -0.01517 -0.00011 112 4XZ -0.02146 0.00631 0.00228 -0.01435 -0.01264 113 4YZ 0.00580 -0.00497 0.03297 0.01496 0.00824 114 12 C 1S 0.00900 -0.00570 -0.00075 0.00302 -0.01443 115 2S -0.00205 0.04371 -0.05057 -0.00526 0.08373 116 2PX 0.10654 0.08911 -0.06709 -0.10199 -0.31256 117 2PY -0.03801 -0.07870 0.15236 0.08982 0.03757 118 2PZ -0.12382 0.08166 -0.04137 0.04426 -0.10949 119 3S -0.34209 -0.13127 0.16561 0.27657 1.12961 120 3PX -0.14080 -0.16941 0.18132 0.05021 0.09867 121 3PY 0.32871 0.13676 -0.27013 -0.41210 -0.75501 122 3PZ 0.35744 0.01472 0.01932 -0.03784 -0.21728 123 4XX 0.01346 0.00461 -0.02910 0.00048 -0.00182 124 4YY 0.01939 -0.00629 0.05561 -0.00763 0.01798 125 4ZZ -0.02595 0.00340 -0.03662 0.01711 0.00632 126 4XY 0.00181 0.00191 0.00020 -0.01287 0.00459 127 4XZ -0.01477 -0.00873 -0.00297 0.02603 0.04046 128 4YZ 0.03565 0.01226 -0.01207 -0.01938 -0.02378 129 13 C 1S -0.00607 0.00065 0.00980 -0.00163 0.04600 130 2S -0.18007 -0.02183 0.09621 0.19042 0.09085 131 2PX 0.01275 0.01807 0.01883 -0.19922 -0.02030 132 2PY 0.18849 -0.05122 0.00072 -0.09612 0.23729 133 2PZ 0.04512 -0.03225 -0.16723 0.26776 0.07343 134 3S 0.37958 -0.05499 -0.15643 -0.27766 -0.97541 135 3PX 0.09666 -0.01529 -0.00460 0.05892 -0.66263 136 3PY -0.22978 0.14571 0.03861 0.19622 -0.32463 137 3PZ -0.04118 -0.01076 0.14474 -0.26985 -0.61414 138 4XX 0.01531 0.00530 -0.00685 0.00156 -0.01361 139 4YY -0.04919 -0.01494 0.01317 0.04505 0.06044 140 4ZZ 0.00328 0.00176 0.02896 -0.01500 0.00256 141 4XY -0.00939 -0.00332 -0.03027 0.01827 0.00528 142 4XZ -0.00373 -0.00568 0.04117 -0.00942 0.03632 143 4YZ -0.00036 -0.00322 -0.03204 -0.00180 0.00619 144 14 C 1S -0.00607 -0.00113 0.00961 -0.00155 -0.04588 145 2S -0.18012 0.01938 0.09687 0.19025 -0.09181 146 2PX 0.01247 -0.02145 0.01782 -0.19924 0.01921 147 2PY -0.18858 -0.05005 -0.00238 0.09631 0.23958 148 2PZ 0.04487 0.04355 -0.16539 0.26756 -0.07361 149 3S 0.37974 0.05968 -0.15102 -0.28066 0.97593 150 3PX 0.09686 0.01672 -0.00045 0.05758 0.66292 151 3PY 0.22957 0.14547 -0.03557 -0.19742 -0.32861 152 3PZ -0.04059 0.00066 0.14714 -0.27168 0.61389 153 4XX 0.01532 -0.00497 -0.00705 0.00154 0.01364 154 4YY -0.04920 0.01482 0.01357 0.04495 -0.06031 155 4ZZ 0.00327 -0.00327 0.02892 -0.01493 -0.00275 156 4XY 0.00932 -0.00503 0.03007 -0.01814 0.00503 157 4XZ -0.00371 0.00359 0.04133 -0.00947 -0.03637 158 4YZ 0.00027 -0.00479 0.03181 0.00195 0.00584 159 15 C 1S 0.00900 0.00577 -0.00045 0.00290 0.01408 160 2S -0.00247 -0.04068 -0.05264 -0.00414 -0.08433 161 2PX 0.10645 -0.08726 -0.07030 -0.10163 0.31266 162 2PY 0.03804 -0.07146 -0.15585 -0.08887 0.03833 163 2PZ -0.12384 -0.07884 -0.04455 0.04572 0.10997 164 3S -0.34111 0.12467 0.16714 0.27668 -1.12946 165 3PX -0.14036 0.16061 0.19013 0.04830 -0.10156 166 3PY -0.32873 0.12641 0.27449 0.41216 -0.75657 167 3PZ 0.35677 -0.01546 0.02172 -0.03810 0.21402 168 4XX 0.01346 -0.00310 -0.02927 0.00055 0.00211 169 4YY 0.01941 0.00340 0.05575 -0.00769 -0.01849 170 4ZZ -0.02602 -0.00138 -0.03671 0.01725 -0.00657 171 4XY -0.00178 0.00200 -0.00004 0.01276 0.00497 172 4XZ -0.01486 0.00915 -0.00266 0.02604 -0.04098 173 4YZ -0.03553 0.01190 0.01276 0.01921 -0.02394 174 16 H 1S -0.00184 0.00974 0.15822 -0.13183 0.08315 175 2S -0.01813 0.15969 0.01284 0.10760 0.22193 176 17 H 1S 0.06259 -0.00791 0.06164 0.05833 0.06024 177 2S -0.05191 0.04618 -0.01651 -0.02834 0.01691 178 18 H 1S 0.04055 -0.06415 0.26186 -0.01647 0.11117 179 2S -0.13447 -0.00326 -0.08769 0.20309 0.24352 180 19 H 1S -0.01083 -0.02656 0.26216 -0.05622 0.16768 181 2S -0.04798 -0.06241 -0.12169 0.01437 -0.20172 182 20 H 1S -0.01084 0.01300 0.26252 -0.05630 -0.16878 183 2S -0.04798 0.06862 -0.11819 0.01301 0.20212 184 21 H 1S 0.04044 0.05081 0.26423 -0.01703 -0.11426 185 2S -0.13422 0.00937 -0.08784 0.20359 -0.24313 186 22 H 1S -0.00178 -0.01914 0.15753 -0.13170 -0.08399 187 2S -0.01804 -0.15902 0.00429 0.10950 -0.22178 188 23 H 1S 0.06261 0.00590 0.06192 0.05799 -0.06051 189 2S -0.05184 -0.04535 -0.01889 -0.02786 -0.01683 76 77 78 79 80 V V V V V Eigenvalues -- 0.57935 0.60744 0.61336 0.61823 0.63631 1 1 C 1S 0.00670 -0.00003 0.00312 0.00174 -0.00003 2 2S -0.03527 0.00008 -0.00718 -0.03272 -0.00024 3 2PX -0.08786 -0.00053 0.02116 0.02741 -0.00008 4 2PY 0.00123 0.04610 0.00010 0.00107 0.00716 5 2PZ -0.04557 0.00095 0.08461 -0.12311 -0.00045 6 3S -0.01879 0.00008 -0.07423 0.07531 0.00088 7 3PX 0.46598 0.00089 -0.14471 0.05343 0.00085 8 3PY -0.00293 -0.09964 -0.00016 -0.00257 -0.07583 9 3PZ 0.29357 -0.00346 -0.34192 0.52002 0.00198 10 4XX 0.00062 -0.00004 -0.01687 0.00842 0.00005 11 4YY -0.00667 -0.00017 0.01210 0.01985 -0.00006 12 4ZZ 0.00257 0.00017 0.01033 -0.02786 -0.00007 13 4XY 0.00013 -0.02053 -0.00005 -0.00017 -0.01141 14 4XZ 0.03120 -0.00017 -0.01175 0.03020 0.00009 15 4YZ 0.00011 -0.00656 0.00001 0.00004 0.00526 16 2 C 1S -0.00538 -0.01845 0.01187 -0.00920 -0.01505 17 2S -0.34708 -0.22768 0.13615 -0.21850 0.14296 18 2PX -0.10548 -0.17675 0.12694 -0.04157 -0.01503 19 2PY -0.05897 -0.33572 -0.16361 -0.07228 -0.23675 20 2PZ -0.12411 -0.23575 -0.04771 -0.12870 -0.11715 21 3S 0.64592 0.65835 0.03093 0.46897 -0.68249 22 3PX 0.26165 0.53537 -0.14517 0.14719 0.17709 23 3PY 0.15898 0.33237 0.39593 0.21094 0.76802 24 3PZ 0.19492 0.51815 -0.00374 0.06966 -0.15591 25 4XX 0.01610 0.02774 0.02585 0.00555 0.05015 26 4YY -0.03575 -0.06443 0.03827 -0.01246 -0.04372 27 4ZZ -0.01964 0.00825 -0.02280 -0.02894 0.00407 28 4XY 0.01728 0.00322 -0.01261 0.01364 -0.00552 29 4XZ -0.01742 0.00246 0.01810 -0.01518 -0.00567 30 4YZ 0.04661 0.00464 -0.00035 0.05787 0.00839 31 3 C 1S -0.00530 0.01846 0.01211 -0.00874 0.01493 32 2S -0.34864 0.22911 0.13659 -0.21511 -0.14476 33 2PX -0.10914 0.17589 0.12860 -0.03833 0.01371 34 2PY 0.06212 -0.33806 0.16004 0.06671 -0.23840 35 2PZ -0.12598 0.23750 -0.04658 -0.12551 0.11710 36 3S 0.64501 -0.66266 0.03022 0.45437 0.68328 37 3PX 0.26883 -0.53537 -0.15013 0.13596 -0.17459 38 3PY -0.16470 0.33806 -0.39021 -0.20869 0.77096 39 3PZ 0.19647 -0.51823 -0.00474 0.06106 0.15748 40 4XX 0.01639 -0.02779 0.02545 0.00514 -0.05027 41 4YY -0.03615 0.06426 0.03898 -0.01121 0.04332 42 4ZZ -0.01958 -0.00778 -0.02292 -0.02928 -0.00396 43 4XY -0.01722 0.00335 0.01256 -0.01355 -0.00565 44 4XZ -0.01718 -0.00243 0.01813 -0.01524 0.00558 45 4YZ -0.04670 0.00554 0.00059 -0.05775 0.00840 46 4 H 1S -0.08731 -0.00008 -0.00099 -0.02257 -0.00018 47 2S -0.20520 -0.00084 0.09481 -0.00121 -0.00057 48 5 H 1S -0.08739 0.00108 0.10551 -0.19897 -0.00075 49 2S -0.05868 0.00135 0.14890 -0.19904 -0.00093 50 6 H 1S -0.17084 -0.09326 0.00176 -0.28420 -0.20289 51 2S 0.04915 0.04671 -0.18044 0.01127 -0.24405 52 7 H 1S -0.17140 0.09719 0.00353 -0.28261 0.20211 53 2S 0.04835 -0.04637 -0.17977 0.00942 0.24577 54 8 O 1S 0.00311 -0.00517 0.00034 0.00261 -0.00250 55 2S -0.02552 0.02901 0.02022 -0.06283 0.05416 56 2PX -0.05980 0.07526 -0.00503 0.03055 0.01939 57 2PY 0.10400 -0.09380 0.03087 0.13823 -0.02634 58 2PZ -0.03170 0.05458 0.04684 -0.04742 -0.04109 59 3S -0.12693 0.39268 -0.09069 0.00494 -0.03954 60 3PX 0.10636 -0.16436 0.02248 0.05193 -0.02366 61 3PY -0.01802 0.07621 0.03018 -0.02648 -0.03809 62 3PZ 0.10311 -0.11039 0.00031 0.02853 -0.03673 63 4XX -0.03174 0.05016 -0.00129 -0.03222 0.03816 64 4YY -0.00095 -0.00487 0.00502 -0.02295 0.00355 65 4ZZ -0.00329 0.00962 0.00521 -0.01431 0.00609 66 4XY 0.01989 -0.01757 0.00222 0.02081 0.00112 67 4XZ -0.03255 0.05522 0.00763 -0.01412 0.01008 68 4YZ 0.00813 -0.01186 -0.00725 0.00963 0.00320 69 9 O 1S 0.00313 0.00518 0.00039 0.00273 0.00255 70 2S -0.02606 -0.02837 0.01975 -0.06363 -0.05466 71 2PX -0.05856 -0.07614 -0.00561 0.02938 -0.01944 72 2PY -0.10222 -0.09173 -0.03148 -0.13924 -0.02635 73 2PZ -0.03125 -0.05412 0.04674 -0.04847 0.04063 74 3S -0.12125 -0.39320 -0.09261 -0.00104 0.03990 75 3PX 0.10639 0.16406 0.02346 0.05518 0.02390 76 3PY 0.01693 0.07620 -0.03001 0.02781 -0.03756 77 3PZ 0.10292 0.11057 0.00126 0.03107 0.03702 78 4XX -0.03149 -0.04981 -0.00170 -0.03309 -0.03829 79 4YY -0.00108 0.00518 0.00502 -0.02288 -0.00369 80 4ZZ -0.00322 -0.00943 0.00509 -0.01454 -0.00617 81 4XY -0.01984 -0.01716 -0.00226 -0.02110 0.00114 82 4XZ -0.03188 -0.05517 0.00727 -0.01502 -0.01018 83 4YZ -0.00811 -0.01171 0.00718 -0.00992 0.00316 84 10 C 1S 0.01478 -0.00261 0.00437 -0.00864 -0.02528 85 2S -0.12557 0.14544 -0.01620 -0.01852 0.23391 86 2PX 0.00965 -0.09656 0.16330 0.06103 -0.07874 87 2PY 0.24553 0.05123 -0.05378 -0.33621 0.31966 88 2PZ 0.33575 -0.38551 0.05255 0.02344 0.01598 89 3S 0.33001 -0.51100 0.01547 -0.10736 -1.00027 90 3PX 0.05159 0.20533 -0.29559 -0.19703 0.18784 91 3PY -0.35240 0.00489 0.17689 0.64606 -0.75693 92 3PZ -0.39552 1.03941 -0.28369 -0.18775 0.11080 93 4XX -0.00549 -0.01738 0.02321 0.03476 0.03150 94 4YY 0.01433 0.00290 -0.02676 -0.06359 -0.03128 95 4ZZ -0.00032 0.02020 0.00271 0.00966 -0.00900 96 4XY 0.01814 -0.00335 -0.01070 0.00899 -0.00510 97 4XZ -0.00128 0.00824 0.00989 -0.01340 -0.02608 98 4YZ 0.00829 0.00028 -0.00259 0.04204 -0.01759 99 11 C 1S 0.01473 0.00282 0.00451 -0.00853 0.02528 100 2S -0.12529 -0.14556 -0.01793 -0.02138 -0.23418 101 2PX 0.00887 0.09500 0.16389 0.06220 0.07772 102 2PY -0.24719 0.04326 0.05532 0.33749 0.31932 103 2PZ 0.33496 0.38672 0.05416 0.03069 -0.01462 104 3S 0.33050 0.51441 0.02175 -0.09802 1.00038 105 3PX 0.05047 -0.20044 -0.29596 -0.20007 -0.18555 106 3PY 0.35064 0.02006 -0.17940 -0.64548 -0.75595 107 3PZ -0.39463 -1.03756 -0.28861 -0.20739 -0.11225 108 4XX -0.00542 0.01672 0.02308 0.03502 -0.03165 109 4YY 0.01431 -0.00159 -0.02664 -0.06348 0.03138 110 4ZZ -0.00035 -0.02044 0.00269 0.00921 0.00901 111 4XY -0.01810 -0.00333 0.01062 -0.00905 -0.00522 112 4XZ -0.00124 -0.00791 0.01007 -0.01349 0.02592 113 4YZ -0.00832 0.00088 0.00248 -0.04214 -0.01766 114 12 C 1S -0.04616 -0.03239 0.00288 0.02833 -0.00131 115 2S 0.00201 -0.03484 0.14773 -0.06689 0.05520 116 2PX 0.02401 0.02104 -0.15855 -0.19068 -0.12164 117 2PY -0.11210 -0.11415 -0.06982 -0.08472 0.01275 118 2PZ 0.00283 -0.13058 0.05881 0.22683 0.47136 119 3S -0.12351 -0.07884 -0.47158 -0.23652 -0.46940 120 3PX -0.30166 -0.45749 0.09754 0.42477 0.18776 121 3PY 0.07873 0.24105 0.41900 0.77915 0.26931 122 3PZ -0.12385 -0.32211 -0.05219 -0.09959 -0.60556 123 4XX 0.02309 0.01938 0.01656 0.03119 0.01820 124 4YY -0.03210 -0.03842 0.02949 -0.03285 -0.01896 125 4ZZ -0.04528 -0.03171 -0.02869 0.01838 0.00443 126 4XY -0.03573 -0.02199 0.02096 0.01394 0.02053 127 4XZ -0.06398 -0.05146 -0.02260 0.00481 -0.01100 128 4YZ 0.01042 0.03640 -0.02623 -0.01151 -0.01806 129 13 C 1S 0.02273 0.02008 0.00854 -0.02351 -0.02650 130 2S -0.06284 -0.14310 0.12596 -0.22432 0.02164 131 2PX -0.22282 0.05248 -0.48296 0.08636 -0.26882 132 2PY -0.28194 -0.11753 0.06843 0.17167 -0.07909 133 2PZ -0.12526 -0.25645 0.26107 0.06182 0.15191 134 3S -0.04298 0.00249 -0.11449 0.67821 0.29991 135 3PX 0.20260 -0.31778 0.61807 0.09052 0.61220 136 3PY 0.30409 -0.24582 -0.23556 -0.20007 -0.08317 137 3PZ 0.02943 -0.02269 -0.09274 0.11182 0.09989 138 4XX -0.01050 0.00333 -0.01418 -0.02510 -0.02656 139 4YY 0.02650 -0.01769 0.00208 -0.04677 -0.01838 140 4ZZ 0.00416 0.00114 0.06271 0.00923 0.02945 141 4XY 0.01574 0.00176 0.02485 0.01472 -0.01088 142 4XZ 0.01684 0.01560 0.04339 -0.03451 -0.01495 143 4YZ 0.02139 0.00083 -0.02868 0.02737 0.00047 144 14 C 1S 0.02321 -0.01965 0.00849 -0.02392 0.02651 145 2S -0.06312 0.14560 0.12682 -0.22170 -0.02199 146 2PX -0.22336 -0.05270 -0.48181 0.08519 0.27024 147 2PY 0.28099 -0.11347 -0.06883 -0.17390 -0.07819 148 2PZ -0.12512 0.25318 0.26151 0.06650 -0.15313 149 3S -0.05102 -0.01289 -0.11566 0.67984 -0.29941 150 3PX 0.19606 0.31425 0.61734 0.09758 -0.61431 151 3PY -0.30050 -0.25173 0.23287 0.19514 -0.08434 152 3PZ 0.02324 0.02136 -0.09225 0.11296 -0.10001 153 4XX -0.01065 -0.00298 -0.01412 -0.02521 0.02656 154 4YY 0.02696 0.01849 0.00212 -0.04637 0.01850 155 4ZZ 0.00417 -0.00154 0.06270 0.00916 -0.02967 156 4XY -0.01575 0.00208 -0.02494 -0.01465 -0.01090 157 4XZ 0.01714 -0.01519 0.04328 -0.03492 0.01487 158 4YZ -0.02144 0.00111 0.02855 -0.02744 0.00035 159 15 C 1S -0.04649 0.03169 0.00309 0.02894 0.00118 160 2S 0.00236 0.03584 0.14753 -0.06668 -0.05572 161 2PX 0.02132 -0.01661 -0.15795 -0.19136 0.12260 162 2PY 0.11268 -0.11535 0.06903 0.08203 0.01365 163 2PZ 0.00266 0.12648 0.05761 0.22946 -0.47174 164 3S -0.11385 0.08273 -0.47047 -0.23616 0.47139 165 3PX -0.30303 0.44818 0.09871 0.43319 -0.18826 166 3PY -0.07347 0.25392 -0.41703 -0.77557 0.27014 167 3PZ -0.12856 0.32316 -0.04880 -0.09397 0.60634 168 4XX 0.02325 -0.01985 0.01641 0.03090 -0.01821 169 4YY -0.03229 0.03865 0.02972 -0.03228 0.01877 170 4ZZ -0.04539 0.03145 -0.02854 0.01892 -0.00445 171 4XY 0.03583 -0.02157 -0.02097 -0.01443 0.02076 172 4XZ -0.06395 0.05120 -0.02231 0.00569 0.01097 173 4YZ -0.01027 0.03596 0.02638 0.01200 -0.01813 174 16 H 1S -0.01296 -0.06846 0.15673 0.00548 -0.03356 175 2S -0.01869 -0.01963 0.09260 0.12484 -0.13523 176 17 H 1S 0.02428 0.02201 0.06174 0.03846 0.04348 177 2S 0.03026 0.10346 0.07074 0.06642 0.16998 178 18 H 1S -0.23771 -0.16266 0.10814 -0.06092 -0.02545 179 2S 0.00755 -0.02949 -0.24783 -0.31283 -0.05833 180 19 H 1S 0.01049 0.04214 0.20338 -0.22974 -0.06989 181 2S 0.00146 -0.14083 0.08614 0.12127 0.16873 182 20 H 1S 0.01186 -0.03930 0.20327 -0.23062 0.06897 183 2S -0.00114 0.13852 0.08631 0.12425 -0.16922 184 21 H 1S -0.23809 0.16208 0.10912 -0.05830 0.02451 185 2S 0.00966 0.03550 -0.24766 -0.31263 0.05972 186 22 H 1S -0.01230 0.06779 0.15710 0.00688 0.03268 187 2S -0.01642 0.01748 0.09273 0.12566 0.13460 188 23 H 1S 0.02482 -0.02304 0.06158 0.03817 -0.04348 189 2S 0.03074 -0.10436 0.06911 0.06436 -0.16960 81 82 83 84 85 V V V V V Eigenvalues -- 0.66309 0.67863 0.71284 0.72293 0.74095 1 1 C 1S -0.00001 -0.00001 -0.00782 -0.00063 0.00011 2 2S -0.00014 -0.00036 -0.02795 0.03197 0.00090 3 2PX 0.00017 0.00009 -0.14195 0.04273 -0.00041 4 2PY -0.00691 -0.11710 -0.00030 0.00006 -0.00315 5 2PZ -0.00026 -0.00032 0.19916 -0.00977 0.00027 6 3S 0.00041 0.00075 0.07492 -0.03185 -0.00206 7 3PX -0.00028 0.00000 0.55959 -0.11937 0.00013 8 3PY 0.02808 0.23152 0.00031 0.00010 -0.09586 9 3PZ 0.00107 0.00083 -0.30164 0.09418 -0.00199 10 4XX 0.00001 -0.00002 -0.01675 0.00897 0.00007 11 4YY 0.00003 0.00000 0.00978 0.02203 0.00021 12 4ZZ -0.00006 -0.00005 0.00296 -0.01697 0.00005 13 4XY 0.01310 -0.01828 -0.00005 0.00003 -0.02574 14 4XZ 0.00006 0.00002 0.03376 0.01117 -0.00009 15 4YZ 0.00173 -0.01542 0.00000 0.00004 -0.01046 16 2 C 1S -0.00162 -0.01346 0.00633 -0.01659 -0.00628 17 2S 0.09396 0.02683 -0.16134 -0.11899 -0.33805 18 2PX 0.29318 -0.08915 0.01211 -0.09340 -0.31792 19 2PY -0.09445 -0.20672 -0.16832 -0.02606 0.38083 20 2PZ -0.10979 -0.05406 -0.22016 0.06886 -0.00980 21 3S -0.51417 -0.34668 0.49668 0.50410 1.87017 22 3PX -0.68328 0.25225 0.15950 0.02674 1.00365 23 3PY 0.32339 0.69159 0.38005 0.19735 -1.04118 24 3PZ 0.05536 -0.03089 0.45850 0.00821 0.60641 25 4XX 0.01611 0.03514 0.03098 -0.02272 -0.01318 26 4YY -0.01973 -0.03979 0.00450 -0.01107 0.05507 27 4ZZ -0.00313 -0.00453 -0.03595 0.00311 -0.02748 28 4XY -0.00424 -0.00345 0.03105 0.02831 0.01745 29 4XZ -0.00649 0.00722 0.00865 -0.00055 0.00356 30 4YZ -0.00045 0.00719 -0.00736 0.00890 0.00510 31 3 C 1S 0.00156 0.01344 0.00639 -0.01665 0.00626 32 2S -0.09462 -0.02738 -0.16176 -0.11931 0.33717 33 2PX -0.29381 0.08899 0.01260 -0.09466 0.32067 34 2PY -0.09446 -0.20706 0.16798 0.02538 0.38136 35 2PZ 0.10996 0.05357 -0.22093 0.06990 0.00934 36 3S 0.51665 0.34688 0.50003 0.50552 -1.86993 37 3PX 0.68361 -0.25155 0.15918 0.02966 -1.00717 38 3PY 0.32247 0.69209 -0.37595 -0.19821 -1.04114 39 3PZ -0.05473 0.03232 0.46048 0.00612 -0.60814 40 4XX -0.01618 -0.03510 0.03093 -0.02277 0.01329 41 4YY 0.01972 0.03969 0.00467 -0.01104 -0.05514 42 4ZZ 0.00311 0.00449 -0.03591 0.00302 0.02722 43 4XY -0.00437 -0.00341 -0.03106 -0.02841 0.01777 44 4XZ 0.00651 -0.00721 0.00862 -0.00054 -0.00396 45 4YZ -0.00051 0.00725 0.00743 -0.00894 0.00439 46 4 H 1S -0.00015 -0.00010 -0.21843 -0.02982 0.00078 47 2S 0.00021 -0.00008 -0.28144 0.08690 -0.00009 48 5 H 1S -0.00042 -0.00017 -0.08948 -0.09413 0.00074 49 2S -0.00053 -0.00039 0.25197 0.00822 0.00156 50 6 H 1S -0.02643 -0.17414 0.04802 -0.06131 -0.07922 51 2S -0.06698 -0.13557 0.01320 -0.06256 0.39597 52 7 H 1S 0.02564 0.17386 0.04839 -0.06213 0.07770 53 2S 0.06719 0.13606 0.01515 -0.06352 -0.39486 54 8 O 1S 0.00053 -0.00500 0.00674 0.00641 -0.00808 55 2S 0.03344 0.00135 -0.02273 0.00862 -0.03994 56 2PX -0.05321 0.09549 -0.18937 -0.02553 0.09323 57 2PY 0.02627 -0.10251 0.10289 0.06973 -0.06994 58 2PZ 0.00887 -0.10338 0.08236 0.01098 -0.05244 59 3S -0.25056 0.25307 -0.28650 -0.18844 0.61548 60 3PX 0.04294 -0.08557 0.22123 0.10768 -0.24856 61 3PY -0.05064 0.05895 -0.07834 -0.06096 0.16575 62 3PZ 0.06211 0.02953 0.03327 0.01430 -0.09717 63 4XX 0.00799 0.02364 -0.04353 0.00606 -0.00319 64 4YY 0.00420 -0.01195 -0.00050 -0.00070 0.00741 65 4ZZ 0.00240 0.00405 0.00702 0.00572 -0.02203 66 4XY 0.00579 0.00620 0.00998 0.00274 -0.02691 67 4XZ -0.01988 0.01615 -0.02287 -0.00370 0.03074 68 4YZ 0.02327 0.00578 0.00949 0.01716 -0.04014 69 9 O 1S -0.00049 0.00502 0.00676 0.00639 0.00804 70 2S -0.03373 -0.00169 -0.02274 0.00864 0.04052 71 2PX 0.05319 -0.09548 -0.18957 -0.02519 -0.09209 72 2PY 0.02576 -0.10277 -0.10312 -0.06955 -0.07034 73 2PZ -0.00904 0.10306 0.08272 0.01038 0.05290 74 3S 0.25025 -0.25299 -0.28648 -0.18746 -0.61498 75 3PX -0.04255 0.08572 0.22145 0.10714 0.24741 76 3PY -0.05020 0.05930 0.07798 0.06084 0.16516 77 3PZ -0.06203 -0.02931 0.03336 0.01408 0.09678 78 4XX -0.00805 -0.02377 -0.04356 0.00606 0.00336 79 4YY -0.00439 0.01182 -0.00041 -0.00064 -0.00711 80 4ZZ -0.00239 -0.00410 0.00698 0.00566 0.02208 81 4XY 0.00572 0.00624 -0.00982 -0.00274 -0.02697 82 4XZ 0.01984 -0.01619 -0.02282 -0.00366 -0.03058 83 4YZ 0.02319 0.00587 -0.00950 -0.01704 -0.04018 84 10 C 1S 0.01275 0.02763 0.00405 -0.02147 -0.00420 85 2S -0.06141 -0.31586 -0.10736 0.11661 0.02061 86 2PX -0.07104 -0.01419 -0.09495 -0.04715 0.06436 87 2PY -0.29700 -0.45394 0.08290 -0.29120 -0.06802 88 2PZ -0.11988 0.24314 -0.14138 -0.10945 -0.12229 89 3S 0.24921 1.09483 0.30048 -0.91074 0.10196 90 3PX 0.11620 -0.11570 0.30755 0.18946 -0.20466 91 3PY 0.62666 1.47265 -0.39012 0.66607 0.24894 92 3PZ 0.33524 -0.97798 0.40984 0.37481 0.37942 93 4XX -0.01799 -0.00982 -0.02299 0.03436 -0.00562 94 4YY 0.02986 0.03737 0.01027 -0.01435 0.00681 95 4ZZ -0.00503 -0.02594 0.00642 -0.04539 -0.00217 96 4XY -0.00140 -0.00090 0.01802 -0.02754 -0.00029 97 4XZ 0.00006 -0.01836 -0.01221 -0.00582 0.00846 98 4YZ 0.00870 0.00213 -0.06662 0.00370 0.00206 99 11 C 1S -0.01275 -0.02764 0.00405 -0.02145 0.00393 100 2S 0.06139 0.31574 -0.10749 0.11672 -0.02074 101 2PX 0.07082 0.01407 -0.09369 -0.04709 -0.06427 102 2PY -0.29709 -0.45323 -0.08278 0.29206 -0.06551 103 2PZ 0.11994 -0.24333 -0.14106 -0.11027 0.11911 104 3S -0.24941 -1.09504 0.30127 -0.91107 -0.11006 105 3PX -0.11526 0.11573 0.30391 0.18936 0.20530 106 3PY 0.62655 1.47021 0.38837 -0.66737 0.24473 107 3PZ -0.33549 0.97949 0.40903 0.37792 -0.36882 108 4XX 0.01802 0.00982 -0.02290 0.03434 0.00578 109 4YY -0.02992 -0.03745 0.01011 -0.01431 -0.00694 110 4ZZ 0.00502 0.02598 0.00649 -0.04538 0.00164 111 4XY -0.00149 -0.00093 -0.01798 0.02750 -0.00004 112 4XZ -0.00001 0.01831 -0.01206 -0.00580 -0.00865 113 4YZ 0.00853 0.00189 0.06658 -0.00360 0.00274 114 12 C 1S -0.01597 -0.00039 0.01539 0.00180 -0.01016 115 2S 0.13224 -0.19968 -0.31497 -0.15324 -0.06687 116 2PX -0.20657 0.02803 0.22107 0.27840 0.32898 117 2PY -0.09189 0.21986 0.38878 -0.10156 -0.03020 118 2PZ -0.16130 0.02625 0.03814 -0.57853 -0.08150 119 3S -0.52299 0.56511 0.75006 0.51927 -0.17304 120 3PX -0.05500 -0.06065 -0.79456 -0.18584 -0.61708 121 3PY 0.31445 -0.59509 -0.95148 0.28602 0.04334 122 3PZ 0.20230 -0.12264 -0.14226 1.37122 0.14130 123 4XX 0.03424 -0.01573 -0.00044 0.00461 0.00732 124 4YY -0.02155 -0.01494 0.02477 -0.04479 0.00811 125 4ZZ -0.01796 0.02115 -0.01897 0.02198 -0.03446 126 4XY -0.01042 -0.01115 -0.00605 -0.01332 -0.01604 127 4XZ -0.03372 -0.00785 0.01101 0.00165 -0.00922 128 4YZ -0.02063 -0.02494 0.01132 -0.01110 0.00445 129 13 C 1S 0.04386 -0.04069 -0.02181 -0.00063 -0.02235 130 2S -0.18420 -0.01614 -0.19123 0.03946 0.11253 131 2PX -0.42800 -0.01929 -0.02948 -0.14738 -0.36961 132 2PY 0.24139 -0.19970 0.19035 -0.00931 -0.10298 133 2PZ 0.17009 -0.06734 0.12753 0.11210 0.23358 134 3S 0.68057 -0.05514 -0.49683 0.32999 -0.35623 135 3PX 0.68508 0.02011 -0.17897 0.43201 0.95885 136 3PY -0.61443 -0.00956 -0.28698 0.08011 0.16145 137 3PZ -0.27709 0.18115 -0.44452 -0.17900 -0.40768 138 4XX -0.01810 -0.00022 -0.01730 -0.00198 0.00086 139 4YY 0.05562 -0.03390 -0.03646 0.00914 -0.01774 140 4ZZ 0.00476 -0.01633 -0.01257 0.00318 0.01669 141 4XY 0.00629 0.00962 -0.05104 0.03839 -0.00892 142 4XZ 0.04064 -0.04480 -0.05965 0.00287 -0.01277 143 4YZ 0.01272 0.00705 -0.03756 0.01360 -0.00647 144 14 C 1S -0.04390 0.04066 -0.02178 -0.00069 0.02263 145 2S 0.18397 0.01588 -0.19132 0.03962 -0.11396 146 2PX 0.42783 0.01931 -0.02961 -0.14988 0.36898 147 2PY 0.24093 -0.19989 -0.18974 0.00885 -0.10097 148 2PZ -0.16948 0.06694 0.12696 0.11388 -0.23549 149 3S -0.67988 0.05677 -0.49844 0.33137 0.36456 150 3PX -0.68442 -0.01983 -0.18050 0.43861 -0.95645 151 3PY -0.61351 -0.00943 0.28711 -0.07998 0.15643 152 3PZ 0.27602 -0.18058 -0.44551 -0.18059 0.41039 153 4XX 0.01811 0.00019 -0.01706 -0.00210 -0.00078 154 4YY -0.05577 0.03381 -0.03673 0.00929 0.01796 155 4ZZ -0.00469 0.01637 -0.01255 0.00320 -0.01684 156 4XY 0.00617 0.00960 0.05109 -0.03836 -0.00909 157 4XZ -0.04062 0.04481 -0.05949 0.00279 0.01311 158 4YZ 0.01271 0.00697 0.03754 -0.01355 -0.00678 159 15 C 1S 0.01595 0.00040 0.01539 0.00173 0.01016 160 2S -0.13176 0.19978 -0.31517 -0.15373 0.06357 161 2PX 0.20744 -0.02781 0.21996 0.28044 -0.33269 162 2PY -0.09167 0.22014 -0.38872 0.10261 -0.03181 163 2PZ 0.16077 -0.02578 0.03707 -0.57873 0.07554 164 3S 0.52111 -0.56614 0.75340 0.51649 0.17925 165 3PX 0.05380 0.06071 -0.79396 -0.18772 0.62516 166 3PY 0.31287 -0.59659 0.95314 -0.28991 0.04560 167 3PZ -0.20071 0.12224 -0.14056 1.37141 -0.12600 168 4XX -0.03424 0.01575 -0.00043 0.00463 -0.00745 169 4YY 0.02156 0.01498 0.02486 -0.04492 -0.00843 170 4ZZ 0.01794 -0.02118 -0.01897 0.02179 0.03451 171 4XY -0.01046 -0.01119 0.00622 0.01325 -0.01552 172 4XZ 0.03367 0.00776 0.01105 0.00161 0.00881 173 4YZ -0.02063 -0.02492 -0.01122 0.01096 0.00460 174 16 H 1S 0.02422 0.14090 -0.07640 0.01330 -0.05565 175 2S 0.07956 0.35714 -0.19708 -0.08520 0.07217 176 17 H 1S -0.02142 -0.19727 0.07232 -0.18899 -0.00308 177 2S -0.05670 -0.36626 -0.28874 0.09079 0.08988 178 18 H 1S -0.14283 -0.13524 0.05766 -0.09189 0.02493 179 2S 0.00272 0.13432 0.31148 -0.05792 -0.02038 180 19 H 1S 0.15096 -0.17458 -0.03544 -0.04067 -0.03639 181 2S 0.04263 0.24959 -0.17618 0.10163 0.11759 182 20 H 1S -0.15115 0.17440 -0.03561 -0.04068 0.03802 183 2S -0.04232 -0.24944 -0.17716 0.10264 -0.11791 184 21 H 1S 0.14262 0.13509 0.05766 -0.09203 -0.02613 185 2S -0.00317 -0.13482 0.31172 -0.05842 0.02143 186 22 H 1S -0.02432 -0.14076 -0.07572 0.01259 0.05452 187 2S -0.07953 -0.35720 -0.19571 -0.08572 -0.07402 188 23 H 1S 0.02151 0.19705 0.07270 -0.18950 0.00146 189 2S 0.05738 0.36680 -0.28905 0.09194 -0.09318 86 87 88 89 90 V V V V V Eigenvalues -- 0.75191 0.77536 0.79576 0.79877 0.81068 1 1 C 1S 0.01848 -0.04864 -0.04327 -0.00039 -0.00670 2 2S 0.14063 -0.18589 0.30346 0.00308 0.07939 3 2PX -0.00292 -0.23791 0.30590 0.00373 -0.52086 4 2PY 0.00003 -0.00031 0.00036 -0.03514 -0.00051 5 2PZ -0.03255 0.29835 -0.13089 -0.00196 0.54484 6 3S -0.28996 0.54483 -0.33281 -0.00388 -0.07994 7 3PX -0.17792 1.11613 -0.90018 -0.01053 0.98032 8 3PY 0.00073 0.00061 -0.00049 0.07327 0.00123 9 3PZ -0.18596 -0.59071 0.07408 0.00279 -1.15878 10 4XX -0.00498 -0.09614 -0.12711 -0.00123 0.12270 11 4YY 0.04202 -0.04468 0.11340 0.00105 0.02776 12 4ZZ 0.01957 0.04297 0.01541 0.00021 -0.14227 13 4XY 0.00017 0.00002 0.00002 0.00190 0.00001 14 4XZ -0.01848 0.03502 -0.02834 -0.00028 -0.01314 15 4YZ 0.00008 -0.00009 0.00009 -0.00206 0.00020 16 2 C 1S 0.00560 0.01485 0.00130 -0.00877 -0.00522 17 2S -0.00405 -0.01746 0.27289 0.08685 0.14382 18 2PX 0.28260 0.13364 0.14410 -0.02087 0.03724 19 2PY -0.06008 0.10200 -0.08211 -0.32635 0.01285 20 2PZ -0.11461 -0.16762 0.20721 0.31004 0.05133 21 3S -0.22457 -0.44874 -0.10544 -0.86620 -0.18046 22 3PX -0.33664 -0.20192 -0.32180 -0.36914 -0.11926 23 3PY 0.06318 -0.50954 0.26141 1.44652 -0.02946 24 3PZ -0.00979 0.29308 -0.37495 -0.98151 -0.01491 25 4XX 0.00333 0.00235 -0.01616 0.01495 0.01454 26 4YY 0.00744 -0.02475 0.04164 -0.05785 0.01669 27 4ZZ -0.02560 0.03929 -0.00122 0.00845 -0.02625 28 4XY -0.01254 -0.03742 0.04755 -0.00370 0.00157 29 4XZ -0.03420 0.04472 0.02653 0.01027 0.01019 30 4YZ 0.04435 -0.01538 0.05753 -0.00349 0.01671 31 3 C 1S 0.00558 0.01480 0.00115 0.00869 -0.00523 32 2S -0.00913 -0.01766 0.27535 -0.08204 0.14357 33 2PX 0.27923 0.13301 0.14431 0.02187 0.03754 34 2PY 0.05401 -0.10340 0.08894 -0.32471 -0.01262 35 2PZ -0.11591 -0.16920 0.21417 -0.30490 0.05057 36 3S -0.19593 -0.44160 -0.12704 0.86604 -0.17981 37 3PX -0.32379 -0.19652 -0.33158 0.36430 -0.11934 38 3PY -0.04380 0.51677 -0.29228 1.43984 0.02935 39 3PZ 0.00264 0.30071 -0.39858 0.97483 -0.01213 40 4XX 0.00306 0.00249 -0.01589 -0.01544 0.01448 41 4YY 0.00857 -0.02444 0.04054 0.05851 0.01670 42 4ZZ -0.02613 0.03918 -0.00113 -0.00826 -0.02620 43 4XY 0.01236 0.03733 -0.04752 -0.00463 -0.00163 44 4XZ -0.03424 0.04490 0.02659 -0.00982 0.01020 45 4YZ -0.04433 0.01520 -0.05734 -0.00439 -0.01656 46 4 H 1S 0.10143 -0.57509 -0.60211 -0.00578 0.47740 47 2S 0.15636 -0.46883 1.17302 0.01295 -1.23664 48 5 H 1S 0.17110 -0.08922 -0.07388 -0.00045 -0.57003 49 2S 0.10709 0.21367 -0.17887 -0.00331 1.38383 50 6 H 1S -0.17295 0.27570 -0.17703 0.00931 -0.05852 51 2S 0.20156 0.17399 -0.05805 -0.86474 0.13277 52 7 H 1S -0.17363 0.27525 -0.17665 -0.01267 -0.05804 53 2S 0.20991 0.17927 -0.07769 0.86263 0.13335 54 8 O 1S -0.00224 -0.00473 0.01092 -0.00247 0.00367 55 2S 0.03374 -0.20352 -0.12887 -0.00928 -0.03458 56 2PX 0.11576 -0.16480 -0.11542 0.09343 0.05648 57 2PY 0.05514 -0.07726 0.16297 -0.01441 0.03944 58 2PZ 0.04639 -0.10394 -0.05807 -0.13561 -0.09436 59 3S 0.08282 0.47613 0.21715 -0.12915 0.07253 60 3PX -0.13913 -0.04332 0.13139 -0.04487 -0.14482 61 3PY -0.01166 0.00123 -0.14790 -0.08740 -0.04997 62 3PZ -0.08563 0.10600 0.00466 0.07987 0.17263 63 4XX 0.02045 -0.04566 0.02134 0.00006 -0.03069 64 4YY -0.00073 -0.05628 -0.09084 -0.03371 -0.02242 65 4ZZ 0.01148 -0.08578 -0.03390 0.01131 0.03288 66 4XY 0.01745 -0.00906 0.03600 0.03069 -0.03034 67 4XZ 0.02274 -0.01182 0.05278 -0.01281 0.01907 68 4YZ -0.00339 -0.03765 0.00761 0.00414 0.03289 69 9 O 1S -0.00233 -0.00479 0.01089 0.00268 0.00366 70 2S 0.03288 -0.20391 -0.12863 0.00738 -0.03417 71 2PX 0.11671 -0.16431 -0.11407 -0.09538 0.05609 72 2PY -0.05463 0.07757 -0.16264 -0.01721 -0.03908 73 2PZ 0.04595 -0.10396 -0.06077 0.13436 -0.09391 74 3S 0.09185 0.47972 0.21196 0.13215 0.07251 75 3PX -0.14239 -0.04485 0.13135 0.04759 -0.14500 76 3PY 0.00953 -0.00246 0.14999 -0.08476 0.04942 77 3PZ -0.08677 0.10571 0.00626 -0.07976 0.17225 78 4XX 0.02028 -0.04567 0.02142 0.00065 -0.03054 79 4YY -0.00063 -0.05643 -0.09138 0.03214 -0.02224 80 4ZZ 0.01103 -0.08590 -0.03358 -0.01184 0.03290 81 4XY -0.01705 0.00923 -0.03678 0.02996 0.03037 82 4XZ 0.02308 -0.01173 0.05236 0.01384 0.01923 83 4YZ 0.00388 0.03780 -0.00792 0.00408 -0.03301 84 10 C 1S -0.01428 -0.00142 0.01016 0.00349 0.00156 85 2S -0.07871 -0.05377 0.08855 -0.05320 0.13027 86 2PX 0.00032 0.01244 -0.00036 -0.02207 0.23488 87 2PY -0.08119 -0.14018 0.03002 0.15131 -0.02937 88 2PZ -0.19737 -0.00091 0.01114 0.04125 -0.00193 89 3S -0.21728 -0.31058 -0.24720 -0.06660 -0.33372 90 3PX 0.06920 -0.22187 0.12249 0.27151 -0.25470 91 3PY 0.02960 0.42621 0.08741 -0.90712 0.14421 92 3PZ 0.70941 0.01534 -0.13273 -0.16495 -0.05046 93 4XX -0.00974 0.01232 0.01514 -0.03237 -0.00063 94 4YY -0.00108 -0.03908 -0.00626 -0.01827 0.00521 95 4ZZ -0.02409 0.00862 0.01087 0.04484 0.01804 96 4XY 0.00158 -0.01424 0.05777 0.01160 0.06485 97 4XZ -0.01111 -0.03288 -0.02103 -0.05828 -0.03926 98 4YZ -0.06531 0.02028 -0.01702 -0.00422 -0.01557 99 11 C 1S -0.01434 -0.00147 0.01027 -0.00326 0.00158 100 2S -0.07851 -0.05358 0.08752 0.05604 0.13053 101 2PX 0.00272 0.01212 -0.00146 0.02125 0.23606 102 2PY 0.08200 0.14064 -0.03280 0.15103 0.02847 103 2PZ -0.19769 -0.00076 0.01175 -0.04002 -0.00112 104 3S -0.21413 -0.31018 -0.25063 0.05766 -0.33455 105 3PX 0.06107 -0.22095 0.13033 -0.26761 -0.25946 106 3PY -0.03531 -0.42885 -0.06954 -0.91108 -0.14071 107 3PZ 0.71056 0.01421 -0.13335 0.15893 -0.05319 108 4XX -0.00970 0.01239 0.01453 0.03278 -0.00051 109 4YY -0.00116 -0.03899 -0.00661 0.01816 0.00517 110 4ZZ -0.02403 0.00842 0.01170 -0.04467 0.01801 111 4XY -0.00157 0.01429 -0.05797 0.01050 -0.06479 112 4XZ -0.01065 -0.03281 -0.02231 0.05807 -0.03918 113 4YZ 0.06524 -0.02030 0.01706 -0.00407 0.01548 114 12 C 1S -0.00360 0.00522 -0.00455 0.01237 -0.00368 115 2S -0.17552 0.08597 0.11798 -0.14630 -0.00291 116 2PX -0.41766 -0.21940 0.10180 0.33736 0.05413 117 2PY 0.22991 -0.15293 -0.07202 -0.01722 -0.06671 118 2PZ -0.27791 -0.08786 -0.02351 -0.12395 -0.05918 119 3S 0.19451 -0.49511 0.00354 -0.06407 0.15903 120 3PX 0.69649 0.69164 -0.20495 -0.07090 -0.08200 121 3PY -0.47265 0.59552 -0.03268 0.41770 0.08671 122 3PZ 0.77477 0.49271 0.10074 0.63082 0.12953 123 4XX -0.02397 0.01234 -0.01268 -0.01379 0.00264 124 4YY -0.00052 -0.00933 0.02493 -0.03456 0.00559 125 4ZZ -0.00068 -0.00540 -0.00041 0.03138 -0.01203 126 4XY -0.03292 -0.02534 0.01028 0.02793 -0.00222 127 4XZ -0.03616 0.00896 0.00082 -0.01363 0.00639 128 4YZ -0.01605 -0.00942 0.00115 0.00118 0.00269 129 13 C 1S 0.02628 0.00438 0.01009 -0.00275 0.00896 130 2S -0.18428 -0.00564 0.02265 -0.10103 -0.01172 131 2PX 0.00198 -0.01339 0.15231 -0.00680 0.07129 132 2PY -0.17615 -0.09372 -0.07832 0.41234 -0.05401 133 2PZ -0.21039 -0.05865 -0.01488 0.05239 0.00614 134 3S 0.63800 0.79718 -0.01796 1.19608 0.04524 135 3PX 0.01767 0.23471 -0.21270 0.73689 -0.09546 136 3PY 0.44886 0.33663 0.09839 -0.93632 0.05345 137 3PZ 0.29155 0.28249 -0.06968 0.45961 -0.08741 138 4XX 0.01609 0.00737 0.01246 -0.02292 -0.00291 139 4YY 0.00623 0.01553 -0.00078 0.05616 -0.00155 140 4ZZ -0.01703 -0.00732 -0.00251 -0.02449 0.01061 141 4XY -0.00133 0.03614 -0.02543 -0.00675 -0.01305 142 4XZ 0.03212 0.01449 0.02374 -0.01541 0.01699 143 4YZ 0.01577 0.05238 -0.02036 -0.01735 -0.01246 144 14 C 1S 0.02602 0.00431 0.01009 0.00290 0.00892 145 2S -0.18222 -0.00496 0.02009 0.10292 -0.01134 146 2PX -0.00113 -0.01289 0.15207 0.01068 0.07050 147 2PY 0.17875 0.09374 0.07014 0.41361 0.05535 148 2PZ -0.20770 -0.05859 -0.01423 -0.05149 0.00647 149 3S 0.62732 0.79448 0.00949 -1.19807 0.04416 150 3PX 0.02272 0.23265 -0.19715 -0.74156 -0.09299 151 3PY -0.45257 -0.33684 -0.07914 -0.93595 -0.05639 152 3PZ 0.28288 0.28194 -0.05805 -0.46365 -0.08891 153 4XX 0.01617 0.00723 0.01206 0.02300 -0.00281 154 4YY 0.00595 0.01572 0.00025 -0.05601 -0.00177 155 4ZZ -0.01684 -0.00737 -0.00290 0.02458 0.01075 156 4XY 0.00137 -0.03612 0.02548 -0.00640 0.01298 157 4XZ 0.03192 0.01431 0.02361 0.01584 0.01707 158 4YZ -0.01577 -0.05234 0.02067 -0.01716 0.01236 159 15 C 1S -0.00370 0.00521 -0.00427 -0.01251 -0.00368 160 2S -0.17681 0.08615 0.11546 0.14914 -0.00323 161 2PX -0.41500 -0.21894 0.10762 -0.33322 0.05411 162 2PY -0.22922 0.15282 0.07296 -0.01427 0.06694 163 2PZ -0.27922 -0.08666 -0.02576 0.12284 -0.06018 164 3S 0.19964 -0.49456 -0.00221 0.06591 0.16064 165 3PX 0.68805 0.69034 -0.20396 0.06490 -0.08282 166 3PY 0.47453 -0.59508 0.02079 0.41709 -0.08742 167 3PZ 0.77624 0.48891 0.11171 -0.62585 0.13359 168 4XX -0.02376 0.01252 -0.01299 0.01374 0.00267 169 4YY -0.00040 -0.00937 0.02428 0.03482 0.00564 170 4ZZ -0.00108 -0.00544 0.00019 -0.03132 -0.01212 171 4XY 0.03337 0.02527 -0.01075 0.02755 0.00240 172 4XZ -0.03604 0.00907 0.00043 0.01370 0.00642 173 4YZ 0.01607 0.00936 -0.00108 0.00125 -0.00257 174 16 H 1S -0.13401 -0.00792 -0.02718 -0.24500 -0.17474 175 2S -0.20011 0.24890 0.11954 -0.14526 0.40800 176 17 H 1S -0.05008 0.00815 0.28469 -0.21287 0.26152 177 2S -0.31931 -0.05949 -0.05960 0.23205 -0.26269 178 18 H 1S -0.07092 -0.02069 0.08741 0.06342 0.03384 179 2S 0.19707 -0.22074 -0.03638 -0.13120 -0.09520 180 19 H 1S 0.18857 -0.11648 0.15029 0.07489 0.09826 181 2S -0.12474 0.15321 -0.25152 0.49745 -0.18105 182 20 H 1S 0.18787 -0.11675 0.15189 -0.07239 0.09811 183 2S -0.12519 0.15342 -0.24109 -0.50194 -0.18152 184 21 H 1S -0.07029 -0.02067 0.08854 -0.06182 0.03365 185 2S 0.19801 -0.21998 -0.04048 0.12962 -0.09562 186 22 H 1S -0.13392 -0.00777 -0.03175 0.24545 -0.17416 187 2S -0.19703 0.24876 0.11534 0.14711 0.40979 188 23 H 1S -0.04938 0.00832 0.28056 0.21813 0.26183 189 2S -0.31894 -0.06064 -0.05512 -0.23018 -0.26199 91 92 93 94 95 V V V V V Eigenvalues -- 0.82848 0.84205 0.85443 0.86451 0.88061 1 1 C 1S -0.00007 -0.03050 0.00004 0.00005 0.01445 2 2S -0.00017 -0.59682 0.00086 0.00188 -0.09394 3 2PX 0.00119 0.17574 0.00015 -0.00032 -0.01049 4 2PY 0.01729 0.00000 0.01736 -0.05019 -0.00009 5 2PZ -0.00076 -0.18824 0.00008 0.00072 -0.07998 6 3S 0.00010 1.37905 -0.00200 -0.00447 0.35967 7 3PX -0.00191 -0.66887 -0.00044 0.00156 -0.14497 8 3PY -0.02806 -0.00007 -0.07677 0.08528 0.00085 9 3PZ 0.00237 0.38170 0.00025 -0.00107 -0.06896 10 4XX -0.00025 0.03384 0.00001 -0.00006 0.00604 11 4YY -0.00014 -0.03078 0.00008 0.00010 0.02718 12 4ZZ 0.00023 -0.08750 0.00004 0.00016 -0.00006 13 4XY -0.00196 0.00002 -0.00514 0.02283 0.00013 14 4XZ 0.00009 0.00031 0.00000 0.00003 -0.04130 15 4YZ 0.01320 0.00010 0.00650 0.01568 -0.00013 16 2 C 1S 0.00557 0.01310 0.00605 0.01812 -0.01112 17 2S -0.01095 -0.09019 -0.07051 -0.16371 0.50782 18 2PX -0.16047 0.04937 0.02476 0.00011 -0.05681 19 2PY 0.21277 -0.00354 -0.25686 -0.16945 0.25803 20 2PZ 0.22415 0.06672 0.29161 0.28219 -0.26236 21 3S 0.49637 0.22573 -0.51271 -0.15156 -1.11227 22 3PX 0.46984 -0.01269 -0.26913 -0.03883 0.20741 23 3PY -0.67127 0.04099 1.14587 0.74987 -0.64033 24 3PZ -0.70395 -0.11303 -1.05117 -0.96360 0.66143 25 4XX 0.00817 0.04407 -0.01365 -0.03300 0.03617 26 4YY 0.03554 -0.02129 -0.04280 -0.02812 0.02230 27 4ZZ -0.02521 0.01327 0.01389 0.03291 0.01208 28 4XY -0.00268 0.00429 -0.00551 -0.00743 0.06107 29 4XZ -0.00352 0.06523 0.00786 0.00099 -0.00474 30 4YZ 0.01171 -0.03953 -0.01752 -0.02240 0.06393 31 3 C 1S -0.00553 0.01306 -0.00612 -0.01819 -0.01107 32 2S 0.01034 -0.08891 0.07032 0.16398 0.50895 33 2PX 0.15979 0.04950 -0.02562 -0.00075 -0.05759 34 2PY 0.21302 0.00237 -0.25635 -0.16909 -0.25837 35 2PZ -0.22298 0.06466 -0.29136 -0.28244 -0.26133 36 3S -0.49649 0.22631 0.51367 0.15059 -1.11590 37 3PX -0.46848 -0.01197 0.27035 0.03988 0.20960 38 3PY -0.67178 -0.03538 1.14360 0.74840 0.63759 39 3PZ 0.70078 -0.10605 1.05238 0.96477 0.65808 40 4XX -0.00822 0.04432 0.01352 0.03281 0.03612 41 4YY -0.03567 -0.02121 0.04283 0.02822 0.02250 42 4ZZ 0.02538 0.01333 -0.01397 -0.03300 0.01197 43 4XY -0.00234 -0.00445 -0.00567 -0.00756 -0.06119 44 4XZ 0.00372 0.06528 -0.00806 -0.00146 -0.00488 45 4YZ 0.01164 0.03933 -0.01745 -0.02249 -0.06379 46 4 H 1S -0.00135 0.03512 0.00014 -0.00024 0.07699 47 2S 0.00265 -0.04152 0.00079 0.00041 -0.07065 48 5 H 1S 0.00034 -0.26635 -0.00004 0.00001 0.15197 49 2S -0.00244 -0.39480 0.00023 0.00187 -0.15717 50 6 H 1S -0.08060 0.10671 0.17384 0.29605 -0.25871 51 2S -0.10230 -0.30024 -1.03394 -1.00954 1.13618 52 7 H 1S 0.08122 0.10552 -0.17435 -0.29691 -0.25816 53 2S 0.10030 -0.29380 1.03409 1.01088 1.13436 54 8 O 1S 0.00234 0.00790 0.00258 0.00553 0.01244 55 2S -0.06298 -0.25658 0.07360 0.04196 0.02715 56 2PX 0.06056 -0.11497 -0.02343 -0.03430 -0.04197 57 2PY 0.03987 0.16513 -0.01487 0.05986 0.12099 58 2PZ -0.06631 -0.17170 0.01530 0.05754 0.02524 59 3S 0.00365 0.07155 -0.34762 -0.21206 -0.26313 60 3PX 0.04214 0.21863 0.09149 0.12851 0.10864 61 3PY -0.00194 -0.33438 -0.07941 -0.14661 -0.35015 62 3PZ -0.01079 0.08073 -0.06621 -0.11012 -0.06724 63 4XX -0.02113 -0.09697 0.02568 -0.00526 0.02675 64 4YY -0.00190 -0.08508 0.00201 0.01538 -0.02997 65 4ZZ -0.02938 -0.06045 0.03130 0.02696 0.02939 66 4XY -0.00176 -0.04614 0.02090 0.02530 0.00418 67 4XZ -0.01740 -0.02517 0.00446 0.02163 0.01481 68 4YZ -0.00602 -0.01662 0.00432 0.00006 0.01250 69 9 O 1S -0.00238 0.00787 -0.00257 -0.00555 0.01244 70 2S 0.06256 -0.25695 -0.07289 -0.04050 0.02665 71 2PX -0.06086 -0.11462 0.02370 0.03477 -0.04276 72 2PY 0.04044 -0.16448 -0.01459 0.06102 -0.12148 73 2PZ 0.06614 -0.17214 -0.01495 -0.05660 0.02592 74 3S -0.00253 0.07325 0.34643 0.21111 -0.26355 75 3PX -0.04175 0.21769 -0.09162 -0.12948 0.10968 76 3PY -0.00271 0.33314 -0.07989 -0.14866 0.35099 77 3PZ 0.01078 0.08177 0.06604 0.10967 -0.06813 78 4XX 0.02113 -0.09696 -0.02544 0.00580 0.02674 79 4YY 0.00191 -0.08527 -0.00183 -0.01497 -0.03009 80 4ZZ 0.02900 -0.06055 -0.03102 -0.02648 0.02900 81 4XY -0.00184 0.04634 0.02079 0.02505 -0.00430 82 4XZ 0.01728 -0.02517 -0.00438 -0.02145 0.01465 83 4YZ -0.00588 0.01655 0.00428 -0.00006 -0.01256 84 10 C 1S -0.00425 -0.02738 0.01108 0.00284 0.00147 85 2S 0.03675 0.15816 -0.09045 -0.01909 -0.21303 86 2PX -0.44491 0.14956 -0.10380 0.52709 0.14709 87 2PY -0.27013 -0.00869 -0.08185 -0.16906 0.08244 88 2PZ -0.19335 -0.03921 -0.05178 -0.28763 -0.07614 89 3S -0.28347 0.53379 0.55333 -0.24001 0.68293 90 3PX 1.76289 -0.17302 0.19877 -1.45898 -0.23474 91 3PY 1.12487 -0.41153 0.23559 0.90754 -0.27282 92 3PZ 1.14766 0.00531 0.22283 1.26090 0.15228 93 4XX -0.01211 -0.05659 0.00749 -0.00050 -0.03146 94 4YY 0.02301 0.07260 0.00052 0.01246 -0.01310 95 4ZZ -0.01971 0.00383 0.00266 -0.01621 0.02253 96 4XY -0.00126 0.00792 -0.00340 0.01742 0.00937 97 4XZ -0.03402 0.05668 0.02078 -0.05674 0.00017 98 4YZ -0.00500 0.03144 0.00383 -0.00876 -0.02740 99 11 C 1S 0.00420 -0.02744 -0.01104 -0.00271 0.00152 100 2S -0.03651 0.15816 0.09070 0.01937 -0.21487 101 2PX 0.44353 0.14643 0.10358 -0.52899 0.14359 102 2PY -0.27050 0.00822 -0.08185 -0.16920 -0.08335 103 2PZ 0.19334 -0.03769 0.05209 0.28763 -0.07830 104 3S 0.28440 0.53500 -0.55577 0.23404 0.69199 105 3PX -1.76000 -0.16332 -0.19826 1.46279 -0.22722 106 3PY 1.12688 0.41274 0.23461 0.90679 0.27292 107 3PZ -1.14825 0.00061 -0.22330 -1.25861 0.15822 108 4XX 0.01208 -0.05675 -0.00730 0.00087 -0.03149 109 4YY -0.02298 0.07268 -0.00061 -0.01259 -0.01339 110 4ZZ 0.01968 0.00386 -0.00277 0.01600 0.02283 111 4XY -0.00131 -0.00787 -0.00341 0.01745 -0.00906 112 4XZ 0.03427 0.05682 -0.02084 0.05657 0.00066 113 4YZ -0.00531 -0.03143 0.00386 -0.00886 0.02798 114 12 C 1S -0.00194 0.00723 0.00748 -0.00090 0.00313 115 2S 0.10197 0.10685 -0.08939 0.16320 0.10068 116 2PX -0.12939 -0.06483 0.01015 -0.08878 0.07284 117 2PY -0.17676 0.05013 -0.00862 -0.09051 -0.06231 118 2PZ 0.30192 0.03965 -0.01425 0.21684 -0.02445 119 3S -1.31926 -0.35538 0.73895 -0.79991 -0.41844 120 3PX 0.67270 -0.13513 -0.15340 -0.31703 0.02298 121 3PY 0.65413 -0.02229 -0.58085 0.30869 0.34441 122 3PZ -1.45850 -0.65606 0.10429 -0.98517 -0.13359 123 4XX -0.02350 -0.03794 -0.02418 -0.01851 -0.00923 124 4YY 0.02313 0.00526 0.06649 0.02632 0.01737 125 4ZZ -0.02700 0.05429 -0.03687 0.00006 -0.00833 126 4XY 0.02872 0.01266 0.03643 0.01210 -0.01130 127 4XZ -0.02592 -0.01192 0.00304 -0.00969 0.01867 128 4YZ 0.00494 0.00141 0.02499 -0.01330 -0.01375 129 13 C 1S 0.01250 0.00740 0.02295 -0.00874 -0.01513 130 2S -0.12941 -0.05203 -0.05655 0.18454 0.32484 131 2PX 0.04657 -0.08931 0.20733 -0.11969 -0.21654 132 2PY 0.15798 0.05246 -0.41136 -0.00830 0.21239 133 2PZ -0.15138 -0.08376 0.50879 -0.14570 -0.32053 134 3S 0.51803 -0.45182 -1.39755 -0.44275 -0.68266 135 3PX -0.14425 0.06054 -1.00412 0.15902 0.50871 136 3PY -0.33360 -0.38347 1.91303 -0.43656 -0.43534 137 3PZ 0.87844 0.24402 -1.78074 0.54789 0.66701 138 4XX -0.01212 0.01702 0.00076 0.01958 0.00489 139 4YY 0.01565 -0.02268 -0.07386 0.00904 0.02069 140 4ZZ 0.00374 -0.00338 0.02505 0.00442 0.02031 141 4XY -0.00714 0.01073 -0.02300 0.00043 0.06026 142 4XZ 0.01644 0.01261 0.02856 0.00407 -0.02687 143 4YZ -0.01604 -0.04152 -0.02398 0.00114 0.04443 144 14 C 1S -0.01252 0.00742 -0.02294 0.00881 -0.01517 145 2S 0.13017 -0.05251 0.05671 -0.18437 0.32643 146 2PX -0.04691 -0.08957 -0.20718 0.12130 -0.21623 147 2PY 0.15734 -0.05227 -0.41027 -0.00748 -0.21220 148 2PZ 0.15118 -0.08477 -0.50885 0.14785 -0.31997 149 3S -0.51826 -0.44970 1.39820 0.44438 -0.69506 150 3PX 0.14620 0.06204 1.00492 -0.16358 0.50049 151 3PY -0.33062 0.38304 1.90895 -0.43937 0.43491 152 3PZ -0.87642 0.24667 1.78222 -0.55384 0.65783 153 4XX 0.01220 0.01694 -0.00081 -0.01960 0.00461 154 4YY -0.01564 -0.02275 0.07398 -0.00887 0.02109 155 4ZZ -0.00367 -0.00325 -0.02509 -0.00459 0.02004 156 4XY -0.00734 -0.01087 -0.02279 0.00073 -0.06054 157 4XZ -0.01638 0.01266 -0.02858 -0.00397 -0.02750 158 4YZ -0.01604 0.04141 -0.02373 0.00135 -0.04467 159 15 C 1S 0.00197 0.00718 -0.00751 0.00077 0.00266 160 2S -0.10226 0.10689 0.08898 -0.16365 0.10720 161 2PX 0.12932 -0.06544 -0.00947 0.08928 0.07402 162 2PY -0.17437 -0.05062 -0.00829 -0.09152 0.05287 163 2PZ -0.30227 0.03875 0.01399 -0.21715 -0.02484 164 3S 1.32039 -0.35568 -0.73663 0.80469 -0.42533 165 3PX -0.66966 -0.13240 0.15220 0.31727 0.01734 166 3PY 0.64678 0.02443 -0.58124 0.31296 -0.31781 167 3PZ 1.45856 -0.65392 -0.10344 0.98846 -0.13633 168 4XX 0.02337 -0.03777 0.02424 0.01873 -0.00821 169 4YY -0.02322 0.00511 -0.06667 -0.02651 0.01591 170 4ZZ 0.02710 0.05427 0.03689 -0.00016 -0.00732 171 4XY 0.02859 -0.01244 0.03624 0.01198 0.01115 172 4XZ 0.02591 -0.01193 -0.00296 0.00974 0.01906 173 4YZ 0.00486 -0.00138 0.02480 -0.01356 0.01323 174 16 H 1S -0.04815 -0.26725 0.07606 -0.13642 -0.10429 175 2S -0.75608 -0.00601 -0.29967 0.95957 0.01769 176 17 H 1S 0.04139 -0.35061 0.07813 -0.18869 0.05101 177 2S -0.37747 0.12630 -0.04878 1.11243 -0.41069 178 18 H 1S 0.12885 -0.00641 0.09362 0.03744 0.09420 179 2S -0.41342 0.07165 -0.04065 -0.15938 -0.23224 180 19 H 1S 0.02203 0.18716 0.33075 -0.12600 -0.30964 181 2S 0.21112 0.14424 -1.68809 0.54679 1.03071 182 20 H 1S -0.02195 0.18713 -0.33062 0.12694 -0.31035 183 2S -0.20856 0.14518 1.68674 -0.55274 1.02840 184 21 H 1S -0.12830 -0.00674 -0.09352 -0.03852 0.08734 185 2S 0.40998 0.07271 0.03980 0.16332 -0.20699 186 22 H 1S 0.04820 -0.26684 -0.07553 0.13841 -0.10270 187 2S 0.75487 -0.01067 0.30014 -0.96048 0.00806 188 23 H 1S -0.04222 -0.34959 -0.07745 0.18942 0.05239 189 2S 0.37939 0.12006 0.04924 -1.11050 -0.41074 96 97 98 99 100 V V V V V Eigenvalues -- 0.88446 0.88520 0.88709 0.89806 0.91382 1 1 C 1S -0.00137 -0.00013 0.00008 -0.01681 0.00575 2 2S 0.11453 0.00672 -0.00010 0.34517 -0.95905 3 2PX 0.15811 0.00925 0.00130 -0.02451 -0.45048 4 2PY -0.00136 0.01360 0.05815 -0.00007 0.00006 5 2PZ -0.09568 -0.00561 -0.00173 0.31338 -0.24974 6 3S -0.37736 -0.02272 0.00033 -0.90374 2.60480 7 3PX -0.29732 -0.01704 -0.00408 0.21056 0.67185 8 3PY 0.00120 0.00332 -0.18111 -0.00011 0.00051 9 3PZ 0.50199 0.03061 0.00490 -0.63959 0.15466 10 4XX 0.00017 0.00001 0.00005 0.01001 -0.01696 11 4YY -0.02867 -0.00186 -0.00018 0.05326 -0.06139 12 4ZZ 0.02656 0.00157 0.00030 -0.06107 0.01446 13 4XY -0.00001 0.00195 -0.01272 -0.00004 0.00004 14 4XZ 0.04069 0.00265 0.00016 0.00318 -0.00555 15 4YZ 0.00092 -0.01884 0.01640 0.00011 -0.00009 16 2 C 1S 0.00246 -0.00482 0.00749 0.00497 0.00013 17 2S -0.37930 -0.10850 -0.25147 -0.04381 -0.02191 18 2PX -0.08115 0.02727 -0.00901 0.06994 0.09924 19 2PY -0.17220 -0.07835 -0.09184 -0.09736 -0.06916 20 2PZ 0.28196 -0.00430 0.37702 -0.00092 0.07428 21 3S 0.92123 0.46755 0.66558 0.07987 0.08796 22 3PX 0.03434 -0.06299 0.00169 -0.17653 -0.23653 23 3PY 0.46428 -0.15060 0.25654 0.22568 0.08127 24 3PZ -0.50480 0.08873 -1.04991 -0.11535 -0.15282 25 4XX -0.02930 -0.00663 -0.03143 -0.00719 -0.01459 26 4YY -0.01541 -0.00316 -0.01793 0.01732 0.00752 27 4ZZ -0.01400 0.00012 0.01029 -0.02237 0.00085 28 4XY -0.04637 -0.00919 -0.00216 -0.00812 -0.01546 29 4XZ 0.01999 0.00632 0.01036 -0.02413 0.03464 30 4YZ -0.06440 0.00063 -0.02143 0.02712 0.00875 31 3 C 1S 0.00194 0.00521 -0.00756 0.00500 0.00010 32 2S -0.39291 0.05648 0.24876 -0.04339 -0.02123 33 2PX -0.07740 -0.03611 0.00667 0.06970 0.09953 34 2PY 0.18046 -0.05409 -0.09032 0.09614 0.06942 35 2PZ 0.28528 0.04154 -0.37347 -0.00142 0.07427 36 3S 0.98050 -0.34024 -0.65760 0.07803 0.08764 37 3PX 0.02620 0.06416 0.00176 -0.17623 -0.23630 38 3PY -0.44470 -0.21238 0.25237 -0.22404 -0.08152 39 3PZ -0.50632 -0.15792 1.04551 -0.11517 -0.15024 40 4XX -0.03020 0.00250 0.03117 -0.00706 -0.01450 41 4YY -0.01608 0.00102 0.01779 0.01755 0.00754 42 4ZZ -0.01372 -0.00182 -0.01031 -0.02264 0.00087 43 4XY 0.04711 -0.00298 -0.00200 0.00814 0.01541 44 4XZ 0.02088 -0.00370 -0.01006 -0.02431 0.03484 45 4YZ 0.06412 0.00917 -0.02068 -0.02716 -0.00864 46 4 H 1S -0.05144 -0.00296 0.00046 -0.12136 0.34708 47 2S 0.40963 0.02415 0.00305 0.03921 -1.26453 48 5 H 1S -0.00465 -0.00074 0.00110 -0.39986 0.39517 49 2S -0.32190 -0.01927 -0.00518 1.09933 -0.93501 50 6 H 1S 0.24593 0.02530 0.27995 -0.07478 -0.00295 51 2S -0.91532 -0.01885 -0.96331 -0.06972 -0.14613 52 7 H 1S 0.25068 0.00788 -0.27728 -0.07603 -0.00246 53 2S -0.92406 -0.10543 0.95546 -0.06771 -0.14557 54 8 O 1S -0.00677 -0.00141 0.00074 -0.00210 -0.00070 55 2S -0.00155 0.05257 0.03019 0.01608 -0.14999 56 2PX 0.03381 0.01265 -0.04308 0.03415 0.00866 57 2PY -0.08287 -0.05590 0.00122 -0.07922 0.21797 58 2PZ -0.00072 -0.01277 0.07992 0.00899 0.02327 59 3S 0.09453 -0.03174 -0.20351 0.09936 0.12750 60 3PX 0.00685 -0.02965 0.07872 -0.10962 -0.15061 61 3PY 0.22601 0.10460 -0.01158 0.19103 -0.31843 62 3PZ 0.02342 0.02601 -0.18136 0.02367 -0.09434 63 4XX -0.01700 0.00854 0.00994 0.01996 -0.04637 64 4YY 0.04343 0.01290 -0.00315 -0.01385 -0.03787 65 4ZZ -0.02522 0.02766 0.01227 0.02554 -0.07811 66 4XY 0.00011 -0.00694 0.01239 0.01131 -0.02720 67 4XZ -0.01979 0.00801 0.00551 0.01345 -0.01235 68 4YZ -0.01484 0.00407 0.00047 0.02857 -0.02706 69 9 O 1S -0.00689 0.00046 -0.00073 -0.00209 -0.00074 70 2S 0.00497 -0.05302 -0.03027 0.01531 -0.14971 71 2PX 0.03459 -0.00788 0.04339 0.03457 0.00856 72 2PY 0.08885 -0.04510 0.00087 0.07874 -0.21764 73 2PZ -0.00098 0.01190 -0.08002 0.00841 0.02325 74 3S 0.08713 0.04567 0.20255 0.10057 0.12762 75 3PX 0.00409 0.02884 -0.07766 -0.10961 -0.15143 76 3PY -0.23663 0.07407 -0.01135 -0.19039 0.31790 77 3PZ 0.02319 -0.02201 0.18141 0.02439 -0.09449 78 4XX -0.01568 -0.01092 -0.01015 0.01973 -0.04617 79 4YY 0.04445 -0.00742 0.00355 -0.01383 -0.03803 80 4ZZ -0.02166 -0.03094 -0.01260 0.02513 -0.07795 81 4XY 0.00058 -0.00681 0.01240 -0.01131 0.02720 82 4XZ -0.01870 -0.01054 -0.00576 0.01329 -0.01232 83 4YZ 0.01439 0.00605 0.00071 -0.02862 0.02711 84 10 C 1S -0.00446 -0.00127 0.00612 -0.00792 0.01275 85 2S -0.25901 0.09636 -0.07626 0.11588 0.04859 86 2PX 0.16550 0.02692 -0.30951 -0.45791 -0.25961 87 2PY 0.05115 0.04456 0.17775 0.02677 0.05509 88 2PZ -0.22620 0.22783 0.06457 0.10798 -0.08729 89 3S 0.68890 -0.48797 0.31161 0.28190 -0.28266 90 3PX -0.12908 -0.06275 0.61972 0.85759 0.44017 91 3PY -0.05209 -0.61072 -0.91297 -0.16471 0.14722 92 3PZ 0.29475 -0.87947 -0.51116 -0.35536 0.06848 93 4XX -0.02936 0.01727 0.02289 0.00440 0.02398 94 4YY -0.04057 0.00432 -0.01715 0.03685 -0.02463 95 4ZZ 0.02081 -0.01976 -0.00647 -0.01742 0.01596 96 4XY 0.06905 0.01555 -0.01340 -0.01034 -0.01553 97 4XZ -0.01344 -0.01102 0.03588 0.07613 0.01074 98 4YZ -0.06173 0.04537 -0.00061 -0.00312 -0.02986 99 11 C 1S -0.00452 0.00078 -0.00614 -0.00795 0.01275 100 2S -0.24680 -0.12377 0.07135 0.11577 0.04820 101 2PX 0.16027 -0.00753 0.31492 -0.45763 -0.26114 102 2PY -0.05864 0.03918 0.17605 -0.02569 -0.05490 103 2PZ -0.19607 -0.25211 -0.06820 0.10615 -0.08716 104 3S 0.63043 0.55612 -0.29794 0.28263 -0.28300 105 3PX -0.11819 0.04799 -0.62664 0.86003 0.44301 106 3PY 0.13809 -0.60370 -0.91003 0.15794 -0.14872 107 3PZ 0.18163 0.90659 0.51488 -0.34681 0.06827 108 4XX -0.02676 -0.02026 -0.02357 0.00400 0.02421 109 4YY -0.04013 -0.00915 0.01645 0.03689 -0.02474 110 4ZZ 0.01830 0.02207 0.00702 -0.01707 0.01573 111 4XY -0.07011 0.00727 -0.01467 0.01022 0.01557 112 4XZ -0.01387 0.00907 -0.03631 0.07598 0.01102 113 4YZ 0.05582 0.05207 0.00054 0.00340 0.02978 114 12 C 1S 0.00097 0.02138 -0.02361 0.01640 0.00615 115 2S -0.15326 -0.38326 0.20967 -0.23104 -0.11139 116 2PX -0.04677 -0.13109 -0.11729 -0.05395 0.01938 117 2PY -0.17290 -0.62752 0.14054 -0.23700 -0.26355 118 2PZ -0.03481 -0.12285 -0.21411 0.06284 -0.02695 119 3S -0.04841 -0.01035 -1.22648 0.36523 0.31437 120 3PX 0.11967 0.89059 0.94986 -0.22718 0.03745 121 3PY 0.60089 1.89508 -0.13217 0.79583 0.44614 122 3PZ -0.00434 0.94244 1.13531 -0.40564 0.33655 123 4XX -0.01681 -0.06543 0.01670 -0.05987 -0.03342 124 4YY 0.00499 0.07746 -0.04726 0.01942 0.04421 125 4ZZ -0.02561 -0.06211 0.02128 0.01058 -0.02957 126 4XY -0.00584 -0.03131 -0.04853 0.01326 -0.00562 127 4XZ -0.02121 -0.02939 -0.00825 -0.03225 -0.00744 128 4YZ -0.02936 -0.05583 -0.02244 0.00032 -0.01760 129 13 C 1S -0.01243 0.00053 -0.00717 -0.00842 -0.00498 130 2S -0.09531 -0.11141 0.11874 0.22294 -0.10261 131 2PX -0.20618 -0.19706 -0.33672 -0.09059 0.06214 132 2PY 0.11394 -0.10440 -0.16434 0.19075 -0.06371 133 2PZ -0.24259 -0.21491 -0.28136 -0.25559 -0.00498 134 3S 0.04432 1.07407 -0.04552 -0.89958 0.46104 135 3PX 0.49546 1.32825 1.38994 0.31689 0.05044 136 3PY -0.32320 0.60535 1.08022 -0.73306 0.14800 137 3PZ 0.55436 1.26173 1.14381 0.67688 0.08997 138 4XX -0.00208 0.02051 0.02330 0.04785 0.01916 139 4YY -0.02448 -0.02299 -0.01048 -0.00921 -0.01488 140 4ZZ 0.02118 0.02195 0.01937 -0.00769 -0.02187 141 4XY 0.03488 -0.00644 0.03065 0.00221 -0.02180 142 4XZ -0.03000 0.03677 0.00077 -0.00084 0.00508 143 4YZ 0.03842 -0.00190 0.02918 -0.00357 0.01494 144 14 C 1S -0.01240 -0.00178 0.00689 -0.00837 -0.00500 145 2S -0.10615 0.09331 -0.11946 0.22232 -0.10168 146 2PX -0.23337 0.17438 0.33210 -0.08879 0.06190 147 2PY -0.09851 -0.11356 -0.16734 -0.19133 0.06296 148 2PZ -0.27094 0.18968 0.27584 -0.25421 -0.00521 149 3S 0.17276 -1.04860 0.04514 -0.90193 0.45970 150 3PX 0.67086 -1.26726 -1.37773 0.30698 0.05080 151 3PY 0.23473 0.63202 1.08826 0.73825 -0.14387 152 3PZ 0.71839 -1.19861 -1.13079 0.67008 0.09018 153 4XX 0.00057 -0.02092 -0.02336 0.04766 0.01919 154 4YY -0.02694 0.01967 0.01000 -0.00911 -0.01476 155 4ZZ 0.02387 -0.01959 -0.01878 -0.00784 -0.02185 156 4XY -0.03440 -0.00950 0.02982 -0.00221 0.02176 157 4XZ -0.02556 -0.03979 -0.00132 -0.00094 0.00504 158 4YZ -0.03848 -0.00569 0.02843 0.00364 -0.01494 159 15 C 1S 0.00314 -0.02128 0.02359 0.01637 0.00618 160 2S -0.19448 0.36249 -0.21119 -0.23007 -0.11125 161 2PX -0.06321 0.12374 0.11781 -0.05350 0.02063 162 2PY 0.24373 -0.60558 0.14369 0.23477 0.26400 163 2PZ -0.05215 0.11674 0.21340 0.06475 -0.02643 164 3S -0.06962 0.00781 1.22356 0.36715 0.31517 165 3PX 0.23799 -0.86876 -0.94717 -0.23269 0.03420 166 3PY -0.82047 1.82419 -0.14040 -0.78797 -0.44786 167 3PZ 0.12160 -0.92927 -1.13517 -0.41674 0.33378 168 4XX -0.02398 0.06328 -0.01722 -0.05975 -0.03332 169 4YY 0.01315 -0.07636 0.04777 0.01919 0.04419 170 4ZZ -0.03246 0.05856 -0.02187 0.01082 -0.02955 171 4XY 0.01040 -0.03062 -0.04827 -0.01345 0.00588 172 4XZ -0.02457 0.02648 0.00802 -0.03227 -0.00721 173 4YZ 0.03618 -0.05238 -0.02168 -0.00057 0.01774 174 16 H 1S -0.22301 0.03359 0.24051 0.08424 0.20339 175 2S 0.08292 0.21836 -0.70758 -0.71826 -0.26752 176 17 H 1S 0.31470 0.03498 0.13769 -0.28620 0.11449 177 2S -0.60705 -0.40494 -0.36361 0.78087 0.15520 178 18 H 1S 0.10794 0.40603 -0.18680 0.23061 0.27815 179 2S -0.48614 -1.63309 0.49723 -0.77446 -0.58649 180 19 H 1S -0.16746 -0.02884 -0.16016 0.01039 0.02079 181 2S 0.68856 0.50541 0.74324 0.79213 -0.07482 182 20 H 1S -0.17224 0.01286 0.15561 0.01127 0.02034 183 2S 0.75616 -0.43813 -0.72837 0.78733 -0.07246 184 21 H 1S 0.15228 -0.39271 0.18971 0.22950 0.27839 185 2S -0.66839 1.57259 -0.50664 -0.76923 -0.58719 186 22 H 1S -0.21324 -0.05855 -0.24518 0.08250 0.20490 187 2S 0.09163 -0.20630 0.71167 -0.71798 -0.27065 188 23 H 1S 0.32027 0.00364 -0.13103 -0.28683 0.11530 189 2S -0.66099 0.33194 0.34852 0.78307 0.15220 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94029 0.95122 1.00794 1.01440 1 1 C 1S 0.00001 0.00221 0.00002 0.00000 0.03072 2 2S 0.00059 -0.06398 0.00164 0.00090 0.54774 3 2PX 0.00088 0.13783 0.00075 0.00066 0.00701 4 2PY -0.01823 0.00012 -0.11487 -0.01184 0.00088 5 2PZ 0.00025 0.00193 0.00046 0.00044 -0.00335 6 3S -0.00241 -0.06993 -0.00478 -0.00217 -1.11985 7 3PX -0.00028 0.08441 -0.00015 -0.00189 0.03150 8 3PY 0.12174 -0.00119 0.44941 -0.05076 -0.00267 9 3PZ 0.00100 0.31951 -0.00006 -0.00073 -0.07543 10 4XX -0.00003 -0.01127 -0.00002 0.00027 -0.00438 11 4YY -0.00016 -0.05703 0.00006 0.00017 0.05963 12 4ZZ 0.00020 0.04842 0.00009 -0.00024 0.04972 13 4XY -0.04028 0.00006 0.04887 -0.01244 0.00004 14 4XZ 0.00009 0.02226 0.00012 0.00028 -0.00593 15 4YZ 0.02862 -0.00015 -0.01799 0.01848 -0.00038 16 2 C 1S 0.00266 -0.01087 0.00759 -0.01584 0.00967 17 2S -0.10641 0.13826 -0.13105 -0.81425 0.22010 18 2PX -0.06180 -0.16595 -0.02494 0.07774 -0.09827 19 2PY 0.19559 0.15562 0.10351 0.03316 -0.02754 20 2PZ 0.04414 -0.26778 0.05735 0.15591 -0.01290 21 3S 0.20692 -0.52906 0.06118 2.52063 -0.44574 22 3PX -0.08501 0.23783 -0.23073 -0.17149 0.29507 23 3PY -0.48171 -0.37622 -0.16699 -0.52454 -0.13779 24 3PZ -0.86664 0.52396 -0.70164 -0.65711 0.06797 25 4XX 0.00900 0.02847 -0.01585 -0.03447 -0.02803 26 4YY 0.01796 0.00015 0.00433 -0.01007 0.03120 27 4ZZ -0.04435 -0.01201 -0.01946 -0.05318 0.02134 28 4XY 0.00064 -0.05105 -0.00001 0.00127 0.05782 29 4XZ -0.05264 -0.01020 -0.03507 -0.04569 -0.03813 30 4YZ 0.02817 0.04378 0.02392 0.00548 -0.03687 31 3 C 1S -0.00273 -0.01079 -0.00756 0.01579 0.00953 32 2S 0.10821 0.13771 0.13158 0.81358 0.22083 33 2PX 0.06022 -0.16691 0.02433 -0.07841 -0.09967 34 2PY 0.19420 -0.15715 0.10325 0.03349 0.02877 35 2PZ -0.04607 -0.26752 -0.05820 -0.15573 -0.01252 36 3S -0.21339 -0.52736 -0.06438 -2.52051 -0.45383 37 3PX 0.08757 0.23917 0.23195 0.17192 0.29603 38 3PY -0.47960 0.38069 -0.16706 -0.52560 0.12962 39 3PZ 0.86958 0.51802 0.70212 0.65505 0.06368 40 4XX -0.00874 0.02850 0.01592 0.03435 -0.02806 41 4YY -0.01793 0.00055 -0.00431 0.01010 0.03089 42 4ZZ 0.04421 -0.01239 0.01946 0.05301 0.02121 43 4XY 0.00110 0.05106 0.00026 0.00127 -0.05776 44 4XZ 0.05254 -0.01048 0.03488 0.04567 -0.03878 45 4YZ 0.02749 -0.04397 0.02362 0.00568 0.03681 46 4 H 1S -0.00079 -0.15615 -0.00079 -0.00003 0.00075 47 2S 0.00152 0.13989 0.00198 0.00127 0.32712 48 5 H 1S -0.00011 0.09047 -0.00042 -0.00149 0.13804 49 2S -0.00026 -0.37431 0.00157 0.00310 0.11153 50 6 H 1S -0.27830 -0.18499 -0.14112 -0.02197 0.14098 51 2S -0.00753 0.70124 -0.15809 -0.71385 0.12676 52 7 H 1S 0.27639 -0.18645 0.14056 0.02193 0.13947 53 2S 0.01430 0.70131 0.16050 0.71304 0.12537 54 8 O 1S 0.00952 -0.00334 0.00859 0.00798 -0.00259 55 2S 0.01625 0.02276 -0.14145 0.09415 0.01701 56 2PX -0.13658 0.00557 0.10147 0.01832 0.06851 57 2PY 0.01863 -0.14690 0.11210 0.05929 0.12692 58 2PZ 0.04519 0.05069 -0.21547 -0.06300 -0.01962 59 3S -0.33810 -0.02684 0.05058 -0.15541 0.12837 60 3PX 0.38641 0.03303 0.11394 -0.00577 -0.11195 61 3PY -0.05644 0.16110 -0.18404 -0.08499 -0.11994 62 3PZ 0.00631 -0.08097 0.32915 0.00316 0.04948 63 4XX 0.01963 0.00608 -0.07367 0.04031 0.00280 64 4YY 0.03577 0.02166 -0.00343 0.06414 -0.00308 65 4ZZ -0.03842 0.00250 -0.02747 -0.00593 0.00274 66 4XY -0.01730 0.00609 -0.00536 -0.01232 0.04032 67 4XZ -0.00842 -0.02930 -0.01722 0.04137 0.00391 68 4YZ -0.00034 -0.02003 -0.00114 -0.02098 0.01876 69 9 O 1S -0.00956 -0.00328 -0.00863 -0.00802 -0.00260 70 2S -0.01611 0.02229 0.14161 -0.09504 0.01398 71 2PX 0.13693 0.00508 -0.10047 -0.01797 0.06634 72 2PY 0.01996 0.14665 0.11270 0.05881 -0.12947 73 2PZ -0.04468 0.05086 0.21540 0.06434 -0.01952 74 3S 0.33836 -0.02787 -0.04953 0.15691 0.13451 75 3PX -0.38663 0.03558 -0.11524 0.00498 -0.10773 76 3PY -0.05775 -0.16073 -0.18516 -0.08412 0.12450 77 3PZ -0.00707 -0.08058 -0.32897 -0.00542 0.04970 78 4XX -0.01960 0.00591 0.07376 -0.04084 0.00198 79 4YY -0.03562 0.02173 0.00354 -0.06422 -0.00360 80 4ZZ 0.03844 0.00224 0.02753 0.00565 0.00120 81 4XY -0.01745 -0.00587 -0.00566 -0.01211 -0.04028 82 4XZ 0.00820 -0.02940 0.01709 -0.04142 0.00370 83 4YZ -0.00038 0.02009 -0.00114 -0.02137 -0.01871 84 10 C 1S 0.02670 -0.02139 -0.01209 0.00232 0.00029 85 2S -0.58024 -0.16954 0.33000 0.23009 0.47009 86 2PX 0.06481 0.12028 0.18194 0.07832 0.05714 87 2PY 0.27510 0.02981 0.00159 -0.01355 -0.05771 88 2PZ -0.22364 -0.13421 0.13717 0.08972 0.24257 89 3S 1.42264 0.73179 -0.29045 -0.84877 -1.37487 90 3PX -0.13493 -0.30907 -0.09466 -0.66548 -0.11293 91 3PY -1.15322 -0.16069 -0.81332 -0.22225 0.15092 92 3PZ -0.07795 0.05207 -0.72050 -0.15181 -0.08544 93 4XX 0.00346 -0.03272 -0.06431 0.02535 -0.07394 94 4YY -0.04811 0.00052 0.01256 0.00852 0.07124 95 4ZZ -0.00401 -0.01719 0.09220 -0.00734 0.07060 96 4XY 0.00654 0.05397 0.03020 -0.02370 -0.03549 97 4XZ -0.06435 -0.00433 -0.02211 0.07113 0.00536 98 4YZ -0.01591 0.01521 0.00654 0.00030 -0.03398 99 11 C 1S -0.02684 -0.02125 0.01199 -0.00229 0.00033 100 2S 0.57921 -0.17350 -0.32931 -0.23277 0.47156 101 2PX -0.06452 0.12031 -0.18170 -0.07931 0.05677 102 2PY 0.27449 -0.03143 0.00202 -0.01438 0.05748 103 2PZ 0.22334 -0.13586 -0.13688 -0.09066 0.24372 104 3S -1.41789 0.74298 0.29205 0.85402 -1.37831 105 3PX 0.13337 -0.30542 0.09344 0.66774 -0.11578 106 3PY -1.15184 0.16814 -0.81289 -0.22136 -0.14764 107 3PZ 0.07688 0.05181 0.71882 0.15372 -0.08999 108 4XX -0.00385 -0.03302 0.06398 -0.02504 -0.07372 109 4YY 0.04821 0.00028 -0.01230 -0.00887 0.07117 110 4ZZ 0.00400 -0.01699 -0.09207 0.00702 0.07071 111 4XY 0.00622 -0.05412 0.03001 -0.02325 0.03560 112 4XZ 0.06429 -0.00521 0.02248 -0.07103 0.00560 113 4YZ -0.01594 -0.01506 0.00665 0.00049 0.03391 114 12 C 1S -0.00664 -0.00247 -0.01119 -0.00771 0.00074 115 2S -0.19264 -0.44864 0.08916 -0.43022 -0.03814 116 2PX -0.19654 0.04340 -0.30448 -0.04126 -0.10277 117 2PY -0.04462 -0.38648 0.15227 -0.08609 -0.05145 118 2PZ -0.10040 0.01498 -0.18332 0.09716 -0.04382 119 3S 0.45419 1.18177 -1.32907 2.10754 -0.29517 120 3PX 0.90081 -0.28943 1.62765 -0.82738 0.60173 121 3PY 0.21486 0.81463 -0.13721 0.22326 -0.44682 122 3PZ 0.83410 -0.55374 1.55261 -0.49679 0.59461 123 4XX -0.03658 -0.04909 0.00146 0.04630 -0.04206 124 4YY -0.04180 0.00245 -0.02671 -0.08312 0.09387 125 4ZZ 0.04555 -0.02328 0.00241 0.00321 -0.06583 126 4XY 0.00990 0.02765 0.01687 -0.05929 -0.03017 127 4XZ -0.02723 -0.01969 -0.07267 0.00953 0.02947 128 4YZ -0.01718 0.00157 -0.01099 0.04267 -0.04299 129 13 C 1S 0.00094 0.00625 0.00337 -0.01332 -0.01534 130 2S -0.33767 -0.25354 -0.25484 -0.46805 -0.49547 131 2PX 0.00634 0.10595 -0.04319 0.12721 -0.10280 132 2PY -0.06985 -0.07985 -0.27261 0.27507 -0.19425 133 2PZ 0.04284 0.18651 -0.06747 0.14914 0.07577 134 3S 1.22602 0.00418 0.85356 1.85882 1.67489 135 3PX 0.12526 -0.23368 0.91531 -1.13443 0.08581 136 3PY 0.46844 -0.26914 2.07121 -2.33916 0.98504 137 3PZ 0.05879 -0.30737 0.84559 -1.23842 -0.24966 138 4XX -0.00629 -0.01925 0.00076 -0.02098 -0.01977 139 4YY -0.01691 -0.04785 -0.03755 0.02597 -0.02331 140 4ZZ -0.02331 0.03330 0.01384 -0.06160 -0.02422 141 4XY 0.01112 -0.02325 0.01300 0.00568 -0.00854 142 4XZ 0.00260 0.03595 0.03198 -0.06796 -0.02819 143 4YZ 0.00706 -0.08460 0.01221 0.03129 0.05317 144 14 C 1S -0.00091 0.00628 -0.00336 0.01321 -0.01531 145 2S 0.33565 -0.25661 0.25411 0.46390 -0.49465 146 2PX -0.00563 0.10577 0.04287 -0.12734 -0.10295 147 2PY -0.06920 0.08090 -0.27288 0.27633 0.19492 148 2PZ -0.04131 0.18678 0.06739 -0.14929 0.07539 149 3S -1.22578 0.01405 -0.85590 -1.84284 1.67244 150 3PX -0.12667 -0.22992 -0.91393 1.13529 0.08869 151 3PY 0.47022 0.25958 2.07520 -2.34793 -0.98896 152 3PZ -0.06133 -0.30325 -0.84381 1.23820 -0.24852 153 4XX 0.00615 -0.01929 -0.00077 0.02111 -0.01982 154 4YY 0.01651 -0.04835 0.03732 -0.02646 -0.02325 155 4ZZ 0.02355 0.03344 -0.01372 0.06143 -0.02409 156 4XY 0.01137 0.02301 0.01320 0.00525 0.00859 157 4XZ -0.00231 0.03623 -0.03185 0.06783 -0.02808 158 4YZ 0.00768 0.08442 0.01260 0.03079 -0.05317 159 15 C 1S 0.00657 -0.00255 0.01119 0.00775 0.00066 160 2S 0.18980 -0.44883 -0.08990 0.43342 -0.03857 161 2PX 0.19710 0.04123 0.30457 0.04002 -0.10209 162 2PY -0.04281 0.38582 0.15172 -0.08648 0.05221 163 2PZ 0.10024 0.01491 0.18375 -0.09804 -0.04485 164 3S -0.44545 1.17702 1.33191 -2.12219 -0.29452 165 3PX -0.90290 -0.27778 -1.62880 0.83262 0.60242 166 3PY 0.21324 -0.81338 -0.13288 0.22202 0.44373 167 3PZ -0.83704 -0.54819 -1.55618 0.50340 0.60119 168 4XX 0.03628 -0.04954 -0.00159 -0.04656 -0.04183 169 4YY 0.04189 0.00221 0.02678 0.08346 0.09362 170 4ZZ -0.04575 -0.02289 -0.00243 -0.00296 -0.06595 171 4XY 0.00972 -0.02790 0.01671 -0.05910 0.03025 172 4XZ 0.02705 -0.02017 0.07266 -0.00984 0.02954 173 4YZ -0.01715 -0.00122 -0.01106 0.04295 0.04332 174 16 H 1S 0.22080 -0.23264 -0.43821 0.12919 -0.24124 175 2S -0.50167 0.26622 0.59481 0.23603 0.59948 176 17 H 1S -0.50854 -0.05130 0.05825 0.23841 -0.19834 177 2S 1.05366 -0.36207 -0.10096 -0.24389 0.44844 178 18 H 1S -0.02839 0.19382 -0.14237 -0.13027 0.39310 179 2S -0.15051 -0.96829 0.38170 -0.15498 -0.14046 180 19 H 1S 0.03678 0.32914 0.13470 -0.22560 -0.25423 181 2S -0.32811 -0.57575 -0.29856 -0.22982 -0.46507 182 20 H 1S -0.03435 0.33009 -0.13376 0.22502 -0.25375 183 2S 0.32311 -0.57913 0.29736 0.22854 -0.46401 184 21 H 1S 0.02944 0.19334 0.14254 0.13044 0.39263 185 2S 0.14538 -0.96744 -0.38220 0.15743 -0.14133 186 22 H 1S -0.22228 -0.23263 0.43674 -0.12680 -0.24042 187 2S 0.50241 0.26225 -0.59407 -0.24322 0.60096 188 23 H 1S 0.50799 -0.05551 -0.05969 -0.23759 -0.19684 189 2S -1.05544 -0.35470 0.10189 0.24270 0.44545 106 107 108 109 110 V V V V V Eigenvalues -- 1.02297 1.02722 1.09206 1.09919 1.11415 1 1 C 1S -0.00014 -0.00100 0.00025 0.02839 -0.03481 2 2S -0.00109 0.28367 0.00455 0.55341 -0.49405 3 2PX 0.00148 0.33924 0.00095 0.10059 -0.03337 4 2PY 0.25323 -0.00132 0.00510 0.00006 0.00001 5 2PZ 0.00078 0.09391 -0.00046 -0.02684 0.02137 6 3S 0.00081 -0.94587 -0.01260 -1.65010 0.76785 7 3PX -0.00424 -1.00425 -0.00316 -0.29787 0.20804 8 3PY -0.75488 0.00428 0.36871 -0.00207 -0.00067 9 3PZ -0.00127 -0.17194 0.00009 -0.32284 -0.47118 10 4XX 0.00055 0.12181 0.00024 0.01948 -0.10772 11 4YY 0.00014 0.04712 0.00013 0.02848 0.00342 12 4ZZ -0.00090 -0.11862 0.00025 0.01470 -0.03336 13 4XY -0.00349 0.00000 -0.14954 0.00111 -0.00012 14 4XZ 0.00023 0.04062 -0.00033 -0.05209 -0.15567 15 4YZ -0.10162 0.00059 0.05845 -0.00050 0.00040 16 2 C 1S 0.01050 -0.00076 -0.00458 0.00910 0.01454 17 2S -0.10680 0.04634 0.08505 -0.21135 0.32794 18 2PX 0.18613 -0.06449 -0.06097 0.13970 -0.16827 19 2PY 0.18798 0.06742 0.01298 0.00760 -0.05635 20 2PZ 0.04694 -0.09649 0.13389 0.01248 0.05957 21 3S 1.28422 -0.25594 -0.37495 0.45016 -0.03902 22 3PX -0.36767 0.04172 -0.16352 0.21851 0.43874 23 3PY -1.23352 -0.17729 0.21606 -0.03897 0.33357 24 3PZ 0.10645 0.17301 -1.09928 0.12485 -0.13178 25 4XX 0.01135 0.00977 0.04166 0.05105 -0.02840 26 4YY 0.01917 -0.00778 -0.00432 -0.05476 0.04711 27 4ZZ 0.02229 0.00399 -0.05020 0.04446 0.02878 28 4XY -0.00706 0.01575 0.01296 -0.01737 0.01438 29 4XZ 0.07252 0.01494 -0.01473 -0.01265 0.00878 30 4YZ -0.00037 -0.04922 0.00249 0.05327 0.08907 31 3 C 1S -0.01059 -0.00076 0.00469 0.00899 0.01459 32 2S 0.10574 0.04132 -0.08754 -0.21023 0.33032 33 2PX -0.18601 -0.06246 0.06273 0.13857 -0.16806 34 2PY 0.18729 -0.06897 0.01277 -0.00815 0.05719 35 2PZ -0.04781 -0.09541 -0.13341 0.01401 0.05959 36 3S -1.28381 -0.23076 0.37873 0.44864 -0.05334 37 3PX 0.36577 0.03784 0.16622 0.21873 0.43265 38 3PY -1.23262 0.19114 0.21600 0.03748 -0.34093 39 3PZ -0.10749 0.17175 1.10100 0.11358 -0.13437 40 4XX -0.01121 0.00971 -0.04051 0.05167 -0.02864 41 4YY -0.01940 -0.00783 0.00356 -0.05460 0.04738 42 4ZZ -0.02241 0.00416 0.05037 0.04360 0.02852 43 4XY -0.00674 -0.01572 0.01332 0.01715 -0.01444 44 4XZ -0.07212 0.01539 0.01448 -0.01277 0.00869 45 4YZ -0.00004 0.04919 0.00186 -0.05358 -0.08909 46 4 H 1S -0.00008 0.03431 0.00095 0.10089 -0.05027 47 2S 0.00121 0.62653 0.00434 0.47118 -0.32717 48 5 H 1S -0.00282 -0.47973 0.00086 0.10610 -0.03807 49 2S 0.00418 1.02074 0.00230 0.55827 0.19814 50 6 H 1S 0.07694 -0.00190 -0.24449 0.08855 -0.02601 51 2S 0.14418 0.16968 -0.29741 -0.04539 -0.02329 52 7 H 1S -0.07797 -0.00117 0.24557 0.08520 -0.02638 53 2S -0.14343 0.16757 0.29798 -0.04706 -0.02420 54 8 O 1S 0.00630 -0.00087 -0.00158 0.00679 0.01300 55 2S 0.45917 -0.13171 0.00522 0.07728 0.21766 56 2PX 0.26678 -0.05683 -0.34364 -0.02919 0.07755 57 2PY -0.37389 0.06800 -0.25134 0.11645 -0.13239 58 2PZ -0.03914 0.06661 0.26208 -0.31669 -0.41462 59 3S -1.13241 0.12246 -0.18446 -0.24642 -0.75707 60 3PX -0.45443 0.16173 0.71760 0.24346 -0.11863 61 3PY 0.65931 -0.21298 0.38676 -0.20608 0.16377 62 3PZ 0.00395 -0.18347 -0.30105 0.62220 0.72773 63 4XX 0.12913 -0.07453 0.09925 0.01209 0.14809 64 4YY 0.09167 -0.03630 -0.04601 0.03154 -0.03215 65 4ZZ 0.21119 -0.01776 -0.04750 0.00780 0.08787 66 4XY 0.01476 -0.05148 0.01395 0.00630 0.04815 67 4XZ 0.00419 -0.00435 -0.06609 0.02123 0.00938 68 4YZ 0.01386 0.04614 0.00108 -0.01454 -0.02449 69 9 O 1S -0.00630 -0.00076 0.00162 0.00670 0.01304 70 2S -0.46064 -0.12674 -0.00484 0.07646 0.21730 71 2PX -0.26772 -0.05407 0.34252 -0.03409 0.07847 72 2PY -0.37341 -0.06499 -0.25272 -0.11264 0.13233 73 2PZ 0.03950 0.06582 -0.26528 -0.31272 -0.41710 74 3S 1.13293 0.11073 0.18376 -0.24519 -0.75906 75 3PX 0.45617 0.15708 -0.71310 0.25249 -0.11843 76 3PY 0.65982 0.20762 0.38922 0.19957 -0.16314 77 3PZ -0.00546 -0.18317 0.30750 0.61697 0.73259 78 4XX -0.12977 -0.07302 -0.09965 0.01326 0.14750 79 4YY -0.09213 -0.03495 0.04643 0.03060 -0.03219 80 4ZZ -0.21136 -0.01589 0.04755 0.00683 0.08822 81 4XY 0.01557 0.05137 0.01388 -0.00651 -0.04812 82 4XZ -0.00429 -0.00396 0.06644 0.02030 0.00919 83 4YZ 0.01376 -0.04616 0.00131 0.01461 0.02428 84 10 C 1S -0.00743 0.00469 -0.01159 0.00044 -0.01160 85 2S -0.10815 -0.35592 0.24904 -0.11179 -0.31904 86 2PX 0.06207 -0.01882 0.07942 0.16431 -0.13911 87 2PY 0.06621 0.23725 -0.11547 0.08695 0.02956 88 2PZ -0.06036 -0.26292 0.10652 -0.06520 -0.03417 89 3S 0.36455 0.97580 -0.34309 0.07478 0.76955 90 3PX 0.04637 0.02844 -0.45978 -0.24018 0.42757 91 3PY -0.19686 -0.39144 0.34383 -0.19173 -0.19046 92 3PZ 0.15534 0.59296 -0.31959 0.52083 0.12535 93 4XX -0.01626 0.01523 -0.02906 -0.01038 -0.01836 94 4YY -0.00458 -0.03546 0.02062 -0.00074 -0.04180 95 4ZZ -0.00509 -0.02503 0.03158 -0.00595 0.00581 96 4XY 0.01150 -0.11389 0.01191 -0.09030 -0.03019 97 4XZ -0.01811 0.01703 -0.02228 -0.02372 0.05774 98 4YZ -0.00522 -0.01914 0.01983 -0.04177 -0.05639 99 11 C 1S 0.00744 0.00464 0.01173 0.00035 -0.01176 100 2S 0.10117 -0.35656 -0.24731 -0.10776 -0.32268 101 2PX -0.06277 -0.01750 -0.07648 0.16512 -0.13869 102 2PY 0.06352 -0.23761 -0.11609 -0.08530 -0.03007 103 2PZ 0.05607 -0.26380 -0.10688 -0.06347 -0.03570 104 3S -0.34308 0.97676 0.33354 0.06909 0.78259 105 3PX -0.04563 0.02253 0.45482 -0.24615 0.42555 106 3PY -0.19123 0.39502 0.34325 0.18354 0.19255 107 3PZ -0.15019 0.59457 0.32736 0.51385 0.13045 108 4XX 0.01681 0.01540 0.02899 -0.01062 -0.01837 109 4YY 0.00374 -0.03565 -0.02032 -0.00061 -0.04212 110 4ZZ 0.00441 -0.02522 -0.03150 -0.00541 0.00568 111 4XY 0.01220 0.11387 0.01285 0.09012 0.03008 112 4XZ 0.01831 0.01757 0.02179 -0.02396 0.05831 113 4YZ -0.00542 0.01921 0.02040 0.04145 0.05639 114 12 C 1S 0.01110 0.00049 -0.01229 -0.02070 -0.01140 115 2S 0.20751 0.22145 0.11169 -0.82760 0.05662 116 2PX -0.13629 -0.11853 0.05119 0.03315 -0.00517 117 2PY 0.06565 -0.10403 0.05000 -0.04030 0.11231 118 2PZ 0.01927 -0.06940 -0.05359 0.10245 -0.05784 119 3S -0.97727 -1.03236 -0.32380 2.75595 -0.53190 120 3PX 0.49831 0.72773 0.15763 -0.40669 0.17667 121 3PY -0.01336 0.02628 -0.37354 -0.60976 -0.13605 122 3PZ 0.26042 0.58320 0.38125 -0.35994 0.15834 123 4XX -0.00487 -0.01558 -0.03830 0.02480 -0.01696 124 4YY 0.01060 0.04122 0.02354 -0.02349 0.02728 125 4ZZ 0.02277 -0.01544 0.00524 -0.09201 -0.01678 126 4XY -0.00807 0.00187 -0.00954 -0.02563 0.03110 127 4XZ -0.01055 -0.01616 -0.02302 0.01925 -0.03553 128 4YZ -0.00514 -0.00426 0.00516 0.02563 -0.05505 129 13 C 1S -0.00453 -0.01297 -0.00831 0.01558 -0.01728 130 2S -0.29831 -0.43320 -0.29272 0.56434 -0.48769 131 2PX 0.02387 0.00547 -0.01797 0.08166 -0.10445 132 2PY 0.00006 -0.15868 0.03436 -0.01738 0.00872 133 2PZ -0.01070 0.05127 -0.01636 0.12201 0.00934 134 3S 1.19921 1.76566 0.80951 -1.77812 0.98341 135 3PX 0.09838 0.20407 0.10106 -0.69950 0.27361 136 3PY 0.21618 0.74235 0.17687 -0.14729 0.16277 137 3PZ 0.23234 0.11432 0.02565 -0.70491 0.05088 138 4XX 0.00162 0.00951 0.00593 -0.00609 -0.04639 139 4YY -0.00578 -0.04091 -0.00394 0.09252 -0.05717 140 4ZZ -0.02824 -0.03179 -0.03412 -0.01827 0.05693 141 4XY 0.00603 0.01950 0.00279 -0.08259 0.01811 142 4XZ -0.00387 -0.00905 -0.01768 0.01961 -0.02806 143 4YZ 0.01047 0.04136 0.00571 0.01720 -0.01931 144 14 C 1S 0.00452 -0.01311 0.00855 0.01557 -0.01725 145 2S 0.29680 -0.43891 0.30217 0.56386 -0.48758 146 2PX -0.02317 0.00654 0.01931 0.08109 -0.10473 147 2PY 0.00021 0.15732 0.03467 0.01708 -0.00843 148 2PZ 0.01083 0.05217 0.01786 0.12121 0.00912 149 3S -1.19258 1.78874 -0.83604 -1.78278 0.98325 150 3PX -0.09622 0.19701 -0.11135 -0.69302 0.27240 151 3PY 0.21713 -0.73117 0.17793 0.13975 -0.16660 152 3PZ -0.22863 0.10739 -0.03563 -0.69871 0.04784 153 4XX -0.00130 0.00935 -0.00583 -0.00583 -0.04622 154 4YY 0.00536 -0.04071 0.00542 0.09237 -0.05722 155 4ZZ 0.02810 -0.03251 0.03365 -0.01840 0.05678 156 4XY 0.00567 -0.01969 0.00413 0.08287 -0.01818 157 4XZ 0.00402 -0.00954 0.01797 0.01972 -0.02810 158 4YZ 0.01060 -0.04174 0.00516 -0.01678 0.01889 159 15 C 1S -0.01106 0.00052 0.01198 -0.02081 -0.01136 160 2S -0.20405 0.22098 -0.12372 -0.82605 0.05754 161 2PX 0.13569 -0.11997 -0.05045 0.03481 -0.00618 162 2PY 0.06633 0.10473 0.05056 0.03826 -0.11113 163 2PZ -0.01929 -0.06863 0.05485 0.10184 -0.05863 164 3S 0.96591 -1.02771 0.36624 2.74790 -0.53199 165 3PX -0.49526 0.72679 -0.16260 -0.40387 0.17723 166 3PY -0.01752 -0.03032 -0.36248 0.61984 0.13415 167 3PZ -0.26078 0.58393 -0.38418 -0.35421 0.16326 168 4XX 0.00482 -0.01528 0.03865 0.02424 -0.01705 169 4YY -0.01079 0.04083 -0.02383 -0.02287 0.02745 170 4ZZ -0.02229 -0.01523 -0.00656 -0.09217 -0.01671 171 4XY -0.00835 -0.00131 -0.00910 0.02548 -0.03075 172 4XZ 0.01021 -0.01613 0.02340 0.01887 -0.03509 173 4YZ -0.00542 0.00427 0.00451 -0.02562 0.05504 174 16 H 1S -0.06778 0.43255 -0.29284 0.14327 0.09171 175 2S -0.10085 -1.12834 0.88309 -0.23551 -0.75155 176 17 H 1S -0.06400 0.07313 0.17667 -0.05152 -0.00882 177 2S 0.28148 -0.47158 -0.23219 -0.37775 -0.01611 178 18 H 1S 0.03576 0.12734 0.05228 0.10706 -0.09566 179 2S 0.20955 0.00640 0.25056 -0.29908 0.19367 180 19 H 1S -0.03383 -0.04194 -0.08826 -0.10313 -0.02413 181 2S -0.14794 -0.34795 -0.10014 -0.10749 -0.16449 182 20 H 1S 0.03583 -0.04399 0.08612 -0.10210 -0.02591 183 2S 0.14751 -0.35106 0.09925 -0.10617 -0.16526 184 21 H 1S -0.03737 0.12678 -0.05005 0.10840 -0.09490 185 2S -0.20860 0.00649 -0.25485 -0.29375 0.19183 186 22 H 1S 0.07318 0.43341 0.29413 0.13961 0.09268 187 2S 0.08624 -1.12850 -0.88100 -0.22232 -0.75671 188 23 H 1S 0.06590 0.07377 -0.17706 -0.04988 -0.00789 189 2S -0.28913 -0.46882 0.22833 -0.38262 -0.01195 111 112 113 114 115 V V V V V Eigenvalues -- 1.14920 1.15183 1.18942 1.20406 1.25129 1 1 C 1S -0.00041 -0.02225 0.04280 0.00008 0.00042 2 2S -0.00608 -0.30668 0.74475 0.00168 0.00684 3 2PX -0.00035 -0.06267 -0.29001 -0.00091 0.00008 4 2PY 0.03738 -0.00032 0.00005 0.00610 0.05640 5 2PZ -0.00200 -0.17966 -0.02063 -0.00037 -0.00014 6 3S 0.01109 0.52605 -1.16756 -0.00224 -0.02006 7 3PX -0.00576 -0.47140 0.39065 -0.00037 -0.00020 8 3PY 0.44420 -0.00394 0.00368 -0.60863 0.11056 9 3PZ 0.00860 0.72193 -0.41018 0.00029 0.00186 10 4XX -0.00029 -0.00519 -0.00716 0.00016 0.00043 11 4YY 0.00050 0.04348 0.11031 0.00034 -0.00056 12 4ZZ -0.00196 -0.15078 0.01015 -0.00033 0.00069 13 4XY -0.00371 0.00033 -0.00019 0.01963 -0.07458 14 4XZ -0.00260 -0.20509 0.00397 -0.00027 0.00047 15 4YZ -0.07036 0.00076 -0.00016 0.06269 0.01605 16 2 C 1S 0.00072 0.02008 -0.00437 0.00221 -0.00729 17 2S 0.58617 0.13028 0.00768 0.10190 -0.25294 18 2PX -0.10287 0.04649 0.03898 -0.09855 0.16224 19 2PY -0.10106 -0.07383 0.06179 0.13996 0.04426 20 2PZ 0.10737 0.14559 0.11884 0.07962 0.13953 21 3S -2.39977 0.27429 0.10135 0.94664 0.57407 22 3PX -0.78203 0.10759 0.27421 0.81553 -0.99713 23 3PY 1.00774 0.30939 -0.35823 -0.65194 -0.10711 24 3PZ -0.95205 -0.08044 0.11909 0.13807 -1.11206 25 4XX -0.01092 0.09082 -0.08419 0.02709 0.09058 26 4YY -0.00036 0.00656 -0.02569 0.00723 -0.00809 27 4ZZ -0.01294 -0.04735 0.10267 0.02383 -0.11871 28 4XY 0.00401 0.10441 0.12510 -0.01348 -0.00843 29 4XZ 0.01090 -0.03175 -0.02079 0.05647 -0.02404 30 4YZ 0.00626 -0.00933 -0.03010 0.01875 0.03748 31 3 C 1S -0.00022 0.02010 -0.00438 -0.00222 0.00752 32 2S -0.58030 0.14520 0.00608 -0.10263 0.25740 33 2PX 0.10214 0.04335 0.03942 0.09959 -0.16400 34 2PY -0.09890 0.07530 -0.06289 0.13995 0.04313 35 2PZ -0.10391 0.14839 0.11900 -0.07804 -0.13857 36 3S 2.40348 0.22178 0.11339 -0.94470 -0.57853 37 3PX 0.78514 0.09453 0.27821 -0.81559 1.00465 38 3PY 0.99646 -0.33057 0.36295 -0.64992 -0.10562 39 3PZ 0.95061 -0.09971 0.12192 -0.13952 1.11365 40 4XX 0.01279 0.09080 -0.08402 -0.02743 -0.08830 41 4YY 0.00101 0.00648 -0.02590 -0.00752 0.00772 42 4ZZ 0.01164 -0.04744 0.10295 -0.02324 0.11816 43 4XY 0.00175 -0.10446 -0.12490 -0.01420 -0.00629 44 4XZ -0.01135 -0.03131 -0.02068 -0.05666 0.02472 45 4YZ 0.00621 0.00926 0.02969 0.01882 0.03733 46 4 H 1S 0.00232 0.23461 0.17302 0.00094 0.00200 47 2S -0.00117 -0.03987 -0.11290 -0.00022 0.00367 48 5 H 1S -0.00096 -0.03254 0.16184 0.00012 0.00196 49 2S -0.00761 -0.59772 0.58129 0.00048 0.00164 50 6 H 1S -0.19128 0.05092 0.24727 0.01545 -0.33456 51 2S -0.20161 -0.18346 -0.10137 0.16582 -0.33805 52 7 H 1S 0.19156 0.04671 0.24765 -0.01395 0.33553 53 2S 0.19822 -0.18610 -0.10035 -0.16808 0.34219 54 8 O 1S 0.00286 0.01387 0.01442 -0.00261 0.00387 55 2S -0.06610 0.27788 0.18780 -0.02766 0.01531 56 2PX -0.02186 -0.42860 -0.05432 0.13998 0.01913 57 2PY -0.03515 -0.16060 0.23441 -0.02781 -0.10432 58 2PZ -0.25335 0.11515 -0.00032 0.25060 -0.09777 59 3S -0.38719 -0.66410 -0.37288 0.15365 -0.47741 60 3PX 0.38913 0.80046 0.10936 -0.45918 0.17765 61 3PY -0.01091 0.27326 -0.47980 0.08477 0.17000 62 3PZ 0.59661 -0.14097 0.12109 -0.65518 0.22550 63 4XX -0.03470 0.09353 0.09054 0.00426 0.08567 64 4YY -0.04387 -0.04804 0.04878 -0.00821 -0.01375 65 4ZZ 0.01771 0.19997 0.00766 -0.00397 -0.05383 66 4XY 0.00143 -0.01921 0.01787 0.03705 0.00423 67 4XZ -0.05700 0.05095 0.05261 -0.02263 -0.06161 68 4YZ -0.00695 0.05345 0.06404 0.03499 0.00212 69 9 O 1S -0.00252 0.01387 0.01447 0.00271 -0.00406 70 2S 0.07266 0.27600 0.18897 0.02911 -0.01563 71 2PX 0.01287 -0.42861 -0.05292 -0.14245 -0.02225 72 2PY -0.03079 0.16170 -0.23462 -0.02817 -0.10590 73 2PZ 0.25460 0.11160 0.00104 -0.24889 0.09537 74 3S 0.36965 -0.67071 -0.37476 -0.15595 0.48399 75 3PX -0.37271 0.80673 0.10460 0.46367 -0.16973 76 3PY -0.01750 -0.27386 0.48001 0.08514 0.17086 77 3PZ -0.59801 -0.13232 0.11680 0.65255 -0.21806 78 4XX 0.03720 0.09296 0.09088 -0.00342 -0.08737 79 4YY 0.04244 -0.04911 0.04946 0.00801 0.01554 80 4ZZ -0.01286 0.19995 0.00777 0.00455 0.05257 81 4XY 0.00159 0.01875 -0.01830 0.03728 0.00488 82 4XZ 0.05803 0.04952 0.05271 0.02313 0.06231 83 4YZ -0.00784 -0.05390 -0.06425 0.03409 0.00329 84 10 C 1S -0.02842 -0.00228 -0.03875 0.01340 -0.01228 85 2S -0.38636 -0.05019 -0.80764 0.18462 -0.28428 86 2PX 0.08509 -0.01549 -0.11808 -0.00218 0.14974 87 2PY 0.01147 -0.04199 -0.04719 -0.04724 0.01399 88 2PZ -0.12663 0.10798 0.03564 0.16586 -0.03475 89 3S 1.27192 -0.36599 2.26644 -1.54561 0.90867 90 3PX -0.42557 -0.06318 0.04907 0.38241 -0.81373 91 3PY -0.53715 0.17308 -0.29740 -1.06615 0.24585 92 3PZ 0.56719 -0.05553 -0.52315 -0.43833 0.39331 93 4XX 0.01112 0.00131 0.00535 -0.00962 0.00528 94 4YY -0.01704 0.01441 -0.07319 -0.01439 -0.01290 95 4ZZ -0.05129 -0.02428 -0.05730 0.03743 -0.02312 96 4XY -0.00194 -0.00965 0.06095 -0.00514 -0.00679 97 4XZ 0.06473 -0.04598 -0.00085 -0.04345 0.09971 98 4YZ -0.03521 -0.00048 0.08705 -0.06277 -0.00497 99 11 C 1S 0.02842 -0.00289 -0.03859 -0.01372 0.01275 100 2S 0.38565 -0.05815 -0.80611 -0.19037 0.29022 101 2PX -0.08640 -0.01352 -0.11805 0.00166 -0.15254 102 2PY 0.01199 0.04196 0.04732 -0.04654 0.01456 103 2PZ 0.12898 0.10577 0.03671 -0.16489 0.03547 104 3S -1.28334 -0.34338 2.25493 1.56028 -0.93179 105 3PX 0.42771 -0.07238 0.05059 -0.38300 0.81998 106 3PY -0.54048 -0.15927 0.30245 -1.06438 0.23853 107 3PZ -0.56728 -0.04358 -0.52418 0.43208 -0.39113 108 4XX -0.01096 0.00165 0.00530 0.00925 -0.00369 109 4YY 0.01749 0.01399 -0.07298 0.01416 0.01341 110 4ZZ 0.05054 -0.02546 -0.05728 -0.03773 0.02216 111 4XY -0.00149 0.00980 -0.06081 -0.00514 -0.00831 112 4XZ -0.06540 -0.04458 -0.00102 0.04305 -0.09952 113 4YZ -0.03476 0.00156 -0.08684 -0.06320 -0.00462 114 12 C 1S -0.00792 -0.00305 0.00510 -0.02074 -0.00117 115 2S 0.39844 -0.27697 0.07777 -0.20111 -0.27168 116 2PX -0.04072 -0.16541 -0.02931 -0.02859 0.02002 117 2PY -0.29273 -0.05215 -0.10028 -0.33659 0.05196 118 2PZ -0.14244 -0.01113 0.08572 0.02010 0.06953 119 3S 0.28224 0.37459 -0.78423 1.57972 0.89298 120 3PX -0.00561 0.43602 -0.16857 0.24566 -0.55666 121 3PY 0.60585 0.02667 0.86834 1.77906 -0.13993 122 3PZ 0.63826 0.26298 -0.95181 -0.38468 -0.32730 123 4XX -0.02617 0.03303 -0.05393 0.00379 0.04282 124 4YY 0.02243 -0.01595 -0.01785 -0.13700 0.00355 125 4ZZ 0.02436 -0.04239 0.06149 0.08041 -0.04616 126 4XY -0.04087 0.01523 0.01856 0.05787 -0.05127 127 4XZ 0.10553 -0.00478 0.00822 0.01932 0.02112 128 4YZ 0.03880 0.01658 0.00893 0.02184 0.07827 129 13 C 1S 0.00248 -0.00068 -0.00175 0.00954 0.04023 130 2S 0.01003 -0.04196 -0.18698 0.35410 0.90366 131 2PX 0.00635 0.01597 0.00031 0.08151 0.03317 132 2PY -0.05994 -0.07469 0.04402 -0.07662 0.00036 133 2PZ 0.05690 0.02377 0.05175 0.11884 -0.15914 134 3S 0.40294 0.43402 0.03026 0.07292 -3.44279 135 3PX -0.62319 -0.03929 0.10710 -0.45919 0.04554 136 3PY 0.23241 0.32314 -0.42237 -0.85429 0.19702 137 3PZ -1.04009 -0.07102 0.14466 -0.27997 0.77253 138 4XX 0.05780 -0.02386 -0.00623 0.02503 0.04075 139 4YY -0.00432 0.00954 -0.02822 0.01247 0.01580 140 4ZZ -0.06658 0.00654 0.02278 0.00067 0.03172 141 4XY 0.03507 -0.01222 0.11163 0.02866 -0.06153 142 4XZ 0.01233 0.00385 0.00663 0.05180 0.07629 143 4YZ 0.05407 0.04213 -0.12671 -0.00024 -0.01172 144 14 C 1S -0.00266 -0.00058 -0.00162 -0.00950 -0.04037 145 2S -0.01423 -0.03928 -0.18285 -0.35369 -0.90765 146 2PX -0.00682 0.01676 0.00085 -0.08075 -0.03462 147 2PY -0.05784 0.07611 -0.04390 -0.07596 -0.00062 148 2PZ -0.05680 0.02586 0.05188 -0.11834 0.15797 149 3S -0.38166 0.43777 0.02195 -0.07391 3.45164 150 3PX 0.62532 -0.05794 0.10518 0.45742 -0.04106 151 3PY 0.21857 -0.32243 0.42906 -0.85439 0.19842 152 3PZ 1.03947 -0.09838 0.14628 0.27782 -0.76810 153 4XX -0.05824 -0.02247 -0.00632 -0.02564 -0.04028 154 4YY 0.00393 0.00962 -0.02824 -0.01234 -0.01644 155 4ZZ 0.06689 0.00500 0.02337 -0.00024 -0.03160 156 4XY 0.03519 0.01142 -0.11163 0.02813 -0.06135 157 4XZ -0.01248 0.00429 0.00702 -0.05155 -0.07696 158 4YZ 0.05290 -0.04328 0.12671 0.00007 -0.01133 159 15 C 1S 0.00780 -0.00332 0.00505 0.02083 0.00081 160 2S -0.40205 -0.26852 0.07538 0.20134 0.26699 161 2PX 0.03708 -0.16540 -0.02946 0.02822 -0.02192 162 2PY -0.29274 0.06001 0.10136 -0.33546 0.05162 163 2PZ 0.14033 -0.01381 0.08650 -0.02019 -0.07002 164 3S -0.28195 0.38980 -0.77413 -1.58411 -0.88107 165 3PX 0.01847 0.43248 -0.17144 -0.24614 0.56468 166 3PY 0.60944 -0.04635 -0.87513 1.77420 -0.14403 167 3PZ -0.62367 0.27227 -0.95865 0.38196 0.33626 168 4XX 0.02648 0.03252 -0.05370 -0.00329 -0.04330 169 4YY -0.02245 -0.01579 -0.01856 0.13666 -0.00440 170 4ZZ -0.02502 -0.04173 0.06178 -0.08055 0.04718 171 4XY -0.04137 -0.01453 -0.01886 0.05768 -0.05133 172 4XZ -0.10586 -0.00219 0.00801 -0.01888 -0.02246 173 4YZ 0.03874 -0.01747 -0.00927 0.02239 0.07780 174 16 H 1S 0.00051 -0.08602 -0.10672 -0.14459 0.08789 175 2S -0.46092 0.24586 -0.36914 0.08248 -0.02829 176 17 H 1S 0.25502 -0.04697 -0.13619 -0.08384 0.18645 177 2S 0.49935 0.06193 -0.13471 -0.21027 0.36057 178 18 H 1S -0.09765 0.04938 -0.13441 -0.54262 -0.05755 179 2S -0.29838 -0.19635 -0.30443 -0.82887 -0.06762 180 19 H 1S -0.40064 -0.06883 0.14072 0.05204 0.37776 181 2S -0.39453 -0.13320 -0.02561 -0.02781 0.65854 182 20 H 1S 0.39791 -0.07749 0.14241 -0.05153 -0.37774 183 2S 0.39060 -0.14232 -0.02349 0.02652 -0.65644 184 21 H 1S 0.09891 0.04510 -0.13715 0.54269 0.05456 185 2S 0.29706 -0.20581 -0.30882 0.82701 0.06612 186 22 H 1S -0.00168 -0.08653 -0.10647 0.14267 -0.08576 187 2S 0.46266 0.23632 -0.36844 -0.08316 0.02851 188 23 H 1S -0.25535 -0.04134 -0.13668 0.08240 -0.18465 189 2S -0.49649 0.07228 -0.13605 0.20973 -0.35413 116 117 118 119 120 V V V V V Eigenvalues -- 1.26441 1.36726 1.37043 1.39833 1.42712 1 1 C 1S -0.05235 -0.00937 0.00003 0.02837 -0.00002 2 2S -0.82037 0.04645 -0.00113 0.32661 -0.00008 3 2PX -0.05171 0.02875 -0.00029 -0.04112 0.00014 4 2PY 0.00051 -0.00200 -0.17747 -0.00008 0.06181 5 2PZ 0.00189 0.03012 -0.00055 0.01055 0.00003 6 3S 2.59773 -0.03908 0.00237 -1.08457 -0.00058 7 3PX 0.02747 -0.30923 0.00211 0.26529 -0.00069 8 3PY 0.00211 -0.01033 -0.98896 -0.00078 0.27283 9 3PZ -0.30549 0.12319 -0.00183 0.05741 0.00135 10 4XX -0.08372 0.07473 -0.00096 0.08338 0.00007 11 4YY 0.10590 -0.07446 0.00057 -0.00383 -0.00059 12 4ZZ -0.08512 -0.01016 0.00038 -0.05404 0.00045 13 4XY -0.00079 0.00084 0.06754 -0.00108 -0.36267 14 4XZ -0.07624 0.12741 -0.00121 -0.04471 -0.00022 15 4YZ 0.00045 0.00141 0.16906 0.00136 0.29070 16 2 C 1S -0.01137 0.01628 0.02496 -0.02885 0.00976 17 2S -0.32031 0.38563 0.34686 -0.50840 0.36924 18 2PX 0.13306 -0.07714 -0.03592 0.14997 -0.07945 19 2PY -0.11085 -0.04017 -0.00247 0.04261 0.06952 20 2PZ 0.01397 0.17887 0.08640 -0.10616 -0.00328 21 3S 0.36529 -0.59500 -1.52447 1.14711 -1.28391 22 3PX -0.45204 -0.20450 0.42179 0.04994 -0.35613 23 3PY 0.23781 0.13347 1.91561 0.11052 -0.34040 24 3PZ -0.25574 -0.51577 -0.13499 0.49924 0.18122 25 4XX -0.14305 -0.02650 0.15384 -0.13847 -0.01159 26 4YY 0.02600 0.05709 -0.01407 -0.09267 0.00099 27 4ZZ 0.02780 -0.01665 -0.08870 0.22906 -0.00603 28 4XY 0.12682 -0.24425 0.03564 0.07517 -0.01178 29 4XZ -0.04365 0.17163 0.06996 -0.01078 0.02504 30 4YZ 0.00783 0.10545 -0.00082 0.09655 -0.09717 31 3 C 1S -0.01125 0.01591 -0.02515 -0.02894 -0.00961 32 2S -0.31647 0.37876 -0.35239 -0.51058 -0.36703 33 2PX 0.13111 -0.07638 0.03661 0.15017 0.07904 34 2PY 0.11126 0.03946 -0.00264 -0.04243 0.06999 35 2PZ 0.01204 0.17704 -0.08928 -0.10703 0.00344 36 3S 0.35652 -0.56211 1.53181 1.15519 1.28138 37 3PX -0.43923 -0.20895 -0.41770 0.05066 0.35538 38 3PY -0.23875 -0.09119 1.91726 -0.10443 -0.34145 39 3PZ -0.24125 -0.51039 0.14642 0.49874 -0.18263 40 4XX -0.14440 -0.02891 -0.15262 -0.14010 0.01119 41 4YY 0.02603 0.05795 0.01339 -0.09236 -0.00050 42 4ZZ 0.02967 -0.01563 0.08804 0.23014 0.00620 43 4XY -0.12673 0.24459 0.03146 -0.07504 -0.01049 44 4XZ -0.04351 0.17037 -0.07340 -0.01128 -0.02484 45 4YZ -0.00750 -0.10516 0.00168 -0.09779 -0.09750 46 4 H 1S -0.23102 0.05447 -0.00041 0.04460 0.00023 47 2S -0.48234 0.12574 -0.00116 -0.00430 0.00038 48 5 H 1S -0.24457 -0.12870 0.00095 0.14247 -0.00014 49 2S -0.15182 0.08182 -0.00129 0.16889 -0.00057 50 6 H 1S -0.00755 -0.04631 -0.14489 -0.04218 0.15837 51 2S -0.37990 -0.19945 -0.29689 -0.02673 0.29784 52 7 H 1S -0.00308 -0.04283 0.14611 -0.04174 -0.15856 53 2S -0.37509 -0.19180 0.30062 -0.02629 -0.29790 54 8 O 1S 0.01453 -0.01712 0.00054 0.01504 0.01361 55 2S 0.05244 -0.18686 -0.11691 0.14151 0.27628 56 2PX 0.21530 -0.03449 0.30971 -0.07708 -0.05484 57 2PY -0.04676 0.02736 0.10690 -0.03026 0.03002 58 2PZ 0.10915 0.11273 0.23687 -0.01696 -0.19759 59 3S -0.51552 0.72976 0.07034 -0.51036 -0.78301 60 3PX -0.58085 -0.03887 -0.94747 0.49566 0.27277 61 3PY -0.07389 0.03652 -0.50114 0.07254 -0.00140 62 3PZ -0.39393 -0.28736 -0.85723 0.18075 0.64993 63 4XX 0.11714 -0.05517 0.01979 0.19883 0.23069 64 4YY -0.11220 0.05254 0.03108 0.00828 0.05951 65 4ZZ 0.09410 -0.18636 -0.12597 -0.06470 -0.07521 66 4XY 0.06693 -0.08917 0.06712 -0.06154 0.20138 67 4XZ -0.02437 -0.00157 -0.10017 -0.04696 0.06398 68 4YZ 0.07681 -0.01073 0.05892 0.12287 -0.19158 69 9 O 1S 0.01455 -0.01725 -0.00026 0.01511 -0.01371 70 2S 0.05335 -0.18688 0.12027 0.14291 -0.27673 71 2PX 0.21562 -0.04039 -0.30906 -0.07839 0.05415 72 2PY 0.04488 -0.02482 0.10768 0.03041 0.02989 73 2PZ 0.11101 0.10811 -0.23900 -0.01652 0.19763 74 3S -0.51256 0.73486 -0.08313 -0.51245 0.78571 75 3PX -0.58449 -0.02090 0.94676 0.49906 -0.27171 76 3PY 0.07800 -0.04804 -0.50170 -0.07357 -0.00160 77 3PZ -0.39791 -0.27100 0.86122 0.18064 -0.65054 78 4XX 0.11573 -0.05547 -0.01930 0.19720 -0.23042 79 4YY -0.11127 0.05094 -0.03236 0.00912 -0.05898 80 4ZZ 0.09527 -0.18478 0.13018 -0.06281 0.07385 81 4XY -0.06688 0.09045 0.06487 0.06284 0.20191 82 4XZ -0.02352 -0.00007 0.10066 -0.04606 -0.06396 83 4YZ -0.07748 0.01233 0.05882 -0.12340 -0.19181 84 10 C 1S -0.04215 -0.03945 -0.02398 0.00592 0.02057 85 2S -0.64099 -0.62202 -0.26920 0.37805 0.22957 86 2PX 0.18617 -0.11268 0.14833 -0.00545 0.08373 87 2PY 0.01368 -0.10127 0.05307 0.06532 -0.01109 88 2PZ 0.00012 0.20043 -0.08426 -0.15564 0.03423 89 3S 1.88457 1.35554 1.30182 0.01046 -1.59098 90 3PX -0.38348 0.21814 -0.85396 -0.05742 -0.28420 91 3PY -0.53551 -0.18179 0.30728 -0.18012 -0.32704 92 3PZ -0.11359 -0.40372 0.30034 -0.01832 0.36405 93 4XX -0.07919 -0.08672 0.02785 -0.06983 0.05277 94 4YY -0.04838 -0.05691 0.01147 0.00792 -0.00256 95 4ZZ 0.01796 0.07118 -0.07621 0.09437 -0.03823 96 4XY -0.09062 -0.07365 0.04550 -0.07229 0.02632 97 4XZ -0.00898 -0.00344 0.08878 0.00176 0.00908 98 4YZ 0.01382 -0.13526 0.04236 -0.00561 -0.02409 99 11 C 1S -0.04189 -0.03903 0.02467 0.00609 -0.02054 100 2S -0.63595 -0.61700 0.27841 0.38024 -0.23078 101 2PX 0.18426 -0.11600 -0.14566 -0.00730 -0.08278 102 2PY -0.01352 0.10199 0.05129 -0.06469 -0.01090 103 2PZ 0.00107 0.20192 0.08117 -0.15506 -0.03335 104 3S 1.86549 1.33486 -1.32768 0.00270 1.58597 105 3PX -0.37278 0.23868 0.84906 -0.04850 0.28284 106 3PY 0.54212 0.19065 0.30338 0.18386 -0.32763 107 3PZ -0.11939 -0.41295 -0.29037 -0.02298 -0.36232 108 4XX -0.07904 -0.08771 -0.02501 -0.07025 -0.05132 109 4YY -0.04824 -0.05760 -0.01059 0.00777 0.00261 110 4ZZ 0.01819 0.07361 0.07361 0.09532 0.03671 111 4XY 0.09057 0.07456 0.04270 0.07269 0.02406 112 4XZ -0.01046 -0.00514 -0.08806 0.00058 -0.00799 113 4YZ -0.01382 0.13616 0.03982 0.00588 -0.02377 114 12 C 1S 0.02390 -0.00355 -0.00677 0.03052 0.00198 115 2S 0.21863 -0.03853 -0.01102 0.38704 0.13122 116 2PX 0.09529 0.00264 0.04827 0.08853 0.04649 117 2PY 0.00835 0.08564 0.06341 -0.07722 -0.07106 118 2PZ 0.04056 0.00373 -0.04352 0.00885 0.01681 119 3S -0.71647 -0.21421 -0.47632 -1.04098 -1.48816 120 3PX -0.49670 -0.09286 -0.14047 -0.30394 0.17712 121 3PY -0.42861 -0.06747 -0.29475 0.47643 1.32828 122 3PZ -0.59145 -0.41646 0.47021 -0.24970 -0.27574 123 4XX -0.00513 0.08883 0.09405 0.19384 0.03374 124 4YY 0.06311 0.05559 0.02943 -0.05756 -0.06487 125 4ZZ -0.04364 -0.15852 -0.11907 -0.07314 -0.00117 126 4XY -0.00163 0.05248 -0.03391 0.04437 0.05956 127 4XZ 0.07355 0.05192 0.01814 -0.00061 0.01808 128 4YZ 0.00041 -0.09365 -0.07818 -0.16072 -0.08132 129 13 C 1S 0.01257 0.00291 -0.02939 -0.00478 -0.01972 130 2S 0.35463 0.07932 -0.56242 -0.12503 -0.40151 131 2PX 0.10642 0.06296 -0.03803 0.02796 -0.00548 132 2PY -0.08202 -0.00711 -0.01996 0.06944 -0.02670 133 2PZ 0.10396 0.03770 -0.07492 -0.05139 -0.09467 134 3S -0.65296 -0.18454 1.91258 0.04329 2.71905 135 3PX -0.43439 -0.21872 0.59752 0.29291 0.89751 136 3PY 0.20361 0.01834 -0.40792 -0.41762 -1.27086 137 3PZ -0.39926 -0.16538 0.25680 0.40114 1.29652 138 4XX -0.00556 -0.15308 -0.11912 -0.19879 -0.08060 139 4YY 0.07004 0.04882 -0.00271 -0.04176 0.00150 140 4ZZ -0.05164 0.09962 0.07575 0.22939 0.06947 141 4XY 0.00281 -0.04167 -0.00416 -0.02386 0.01598 142 4XZ 0.04914 0.05788 -0.05517 -0.06703 0.00721 143 4YZ 0.01376 0.05338 0.02788 0.11096 -0.01276 144 14 C 1S 0.01198 0.00363 0.02927 -0.00458 0.01972 145 2S 0.34220 0.09353 0.56086 -0.12122 0.40277 146 2PX 0.10626 0.06390 0.03653 0.02800 0.00527 147 2PY 0.08210 0.00658 -0.01919 -0.06958 -0.02546 148 2PZ 0.10643 0.04002 0.07471 -0.05051 0.09569 149 3S -0.60141 -0.23956 -1.90261 0.02732 -2.71383 150 3PX -0.43456 -0.23841 -0.59484 0.28791 -0.90083 151 3PY -0.19850 -0.02937 -0.41350 0.40961 -1.27703 152 3PZ -0.41025 -0.18005 -0.25699 0.39586 -1.30330 153 4XX -0.00620 -0.15050 0.12361 -0.19791 0.08296 154 4YY 0.06986 0.04897 0.00179 -0.04159 -0.00138 155 4ZZ -0.05203 0.09789 -0.07923 0.22856 -0.07173 156 4XY -0.00374 0.04171 -0.00526 0.02399 0.01587 157 4XZ 0.04818 0.05878 0.05435 -0.06702 -0.00697 158 4YZ -0.01379 -0.05301 0.02928 -0.11108 -0.01214 159 15 C 1S 0.02395 -0.00362 0.00679 0.03046 -0.00202 160 2S 0.22308 -0.04311 0.01124 0.38673 -0.13184 161 2PX 0.09507 0.00042 -0.04881 0.08869 -0.04700 162 2PY -0.00713 -0.08394 0.06419 0.07751 -0.07203 163 2PZ 0.03941 0.00481 0.04299 0.00863 -0.01731 164 3S -0.73004 -0.18293 0.47918 -1.03306 1.48916 165 3PX -0.48833 -0.08961 0.14587 -0.30216 -0.17147 166 3PY 0.42359 0.06601 -0.28881 -0.47478 1.33731 167 3PZ -0.58569 -0.42638 -0.45807 -0.25067 0.28386 168 4XX -0.00560 0.08712 -0.09752 0.19277 -0.03583 169 4YY 0.06288 0.05432 -0.02965 -0.05822 0.06557 170 4ZZ -0.04282 -0.15586 0.12289 -0.07161 0.00244 171 4XY 0.00068 -0.05336 -0.03293 -0.04551 0.05936 172 4XZ 0.07323 0.05145 -0.01996 -0.00090 -0.01918 173 4YZ 0.00080 0.09184 -0.08132 0.16016 -0.08258 174 16 H 1S -0.15590 -0.17488 0.07270 -0.03489 0.13055 175 2S -0.12958 -0.30847 0.06453 0.14706 0.17738 176 17 H 1S -0.16970 -0.21430 0.17436 0.02112 -0.00136 177 2S -0.46818 0.11567 0.39154 0.00679 0.05549 178 18 H 1S 0.24040 -0.07840 0.12428 0.04846 -0.16390 179 2S 0.14712 0.05584 0.12113 -0.05573 -0.33802 180 19 H 1S -0.06662 -0.04082 -0.01328 0.19171 0.23452 181 2S -0.21643 -0.14579 0.04633 0.24260 0.43544 182 20 H 1S -0.07184 -0.04177 0.01191 0.19073 -0.23720 183 2S -0.22576 -0.14941 -0.04624 0.24039 -0.43913 184 21 H 1S 0.24026 -0.08141 -0.12156 0.04782 0.16548 185 2S 0.14685 0.05173 -0.11993 -0.05597 0.34185 186 22 H 1S -0.15667 -0.17730 -0.06919 -0.03584 -0.13038 187 2S -0.12828 -0.31117 -0.05929 0.14592 -0.17643 188 23 H 1S -0.17235 -0.21847 -0.17052 0.01981 0.00130 189 2S -0.47339 0.10738 -0.39461 0.00258 -0.05632 121 122 123 124 125 V V V V V Eigenvalues -- 1.43216 1.43858 1.47573 1.49205 1.52643 1 1 C 1S 0.00075 0.00009 -0.00743 -0.00002 -0.00681 2 2S 0.01647 0.00096 -0.12551 -0.00072 -0.07182 3 2PX -0.00490 -0.00012 0.01566 -0.00018 -0.06207 4 2PY -0.00018 0.03463 0.00109 -0.22519 0.00042 5 2PZ 0.03078 0.00025 -0.04165 -0.00054 -0.01868 6 3S 0.03813 -0.00300 0.46562 0.00377 0.66480 7 3PX 0.12284 0.00169 -0.11285 0.00012 0.01758 8 3PY -0.00118 0.28187 0.00379 -0.72621 0.00136 9 3PZ -0.34169 -0.00185 0.18405 -0.00022 -0.18291 10 4XX -0.09713 -0.00044 0.02626 0.00007 -0.03331 11 4YY 0.02017 0.00048 0.02674 0.00024 0.04152 12 4ZZ 0.08018 0.00004 -0.04827 -0.00018 -0.00094 13 4XY -0.00208 0.21236 0.00027 0.06652 -0.00002 14 4XZ 0.03040 0.00022 -0.04433 -0.00028 0.03234 15 4YZ 0.00227 -0.27158 -0.00095 0.09120 -0.00024 16 2 C 1S -0.00370 -0.01670 0.00724 -0.02113 -0.00043 17 2S 0.00547 0.08643 0.14184 -0.09056 0.17293 18 2PX 0.01529 -0.10399 -0.06956 -0.00622 -0.07988 19 2PY 0.03614 0.01806 -0.00603 -0.03397 0.05624 20 2PZ 0.01488 0.08264 0.02888 -0.02030 0.02940 21 3S -0.11848 0.19232 -0.34453 -0.74650 -0.30812 22 3PX -0.06598 0.02004 0.08545 -0.98223 0.21408 23 3PY -0.11932 -0.28006 -0.10196 0.90067 -0.22984 24 3PZ -0.07251 -0.57108 -0.02777 -0.70084 0.03697 25 4XX 0.21550 -0.10591 -0.09948 -0.02428 -0.07293 26 4YY -0.00017 -0.00446 0.03964 -0.00390 0.03301 27 4ZZ -0.22938 0.06408 0.04355 -0.06281 0.00143 28 4XY 0.14675 0.01750 -0.06069 -0.00360 0.02551 29 4XZ -0.02628 0.04641 0.02072 0.01967 0.01810 30 4YZ -0.19424 0.04188 0.07833 0.04873 -0.01812 31 3 C 1S -0.00394 0.01647 0.00708 0.02108 -0.00053 32 2S 0.00285 -0.09007 0.13874 0.09082 0.17129 33 2PX 0.01502 0.10509 -0.06872 0.00559 -0.07939 34 2PY -0.03583 0.01741 0.00631 -0.03466 -0.05601 35 2PZ 0.01502 -0.08321 0.02746 0.02005 0.02891 36 3S -0.10518 -0.18615 -0.34466 0.74531 -0.30694 37 3PX -0.06304 -0.02030 0.07843 0.98437 0.21043 38 3PY 0.12380 -0.28001 0.09707 0.90227 0.22757 39 3PZ -0.07626 0.57267 -0.02687 0.70456 0.03629 40 4XX 0.21454 0.10839 -0.09943 0.02212 -0.07299 41 4YY -0.00100 0.00356 0.03996 0.00401 0.03292 42 4ZZ -0.22785 -0.06570 0.04275 0.06438 0.00133 43 4XY -0.14671 0.01484 0.06089 -0.00456 -0.02554 44 4XZ -0.02649 -0.04725 0.02025 -0.01956 0.01785 45 4YZ 0.19375 0.04411 -0.07869 0.04862 0.01795 46 4 H 1S -0.02913 0.00000 -0.03793 -0.00043 -0.03851 47 2S -0.02220 -0.00016 -0.00257 -0.00064 -0.13433 48 5 H 1S 0.01688 0.00056 -0.03688 0.00000 -0.03035 49 2S 0.19119 0.00172 -0.23557 -0.00133 -0.00637 50 6 H 1S -0.01301 -0.10318 0.05967 -0.24333 0.04643 51 2S 0.03405 -0.14257 0.07008 -0.37890 0.11126 52 7 H 1S -0.01425 0.10274 0.05847 0.24403 0.04573 53 2S 0.03219 0.14286 0.06951 0.38127 0.11034 54 8 O 1S -0.00033 -0.00257 -0.00149 0.05083 0.01108 55 2S -0.04469 -0.00037 0.00389 0.82413 0.14746 56 2PX 0.08954 -0.12741 0.00064 0.02305 0.03655 57 2PY 0.02609 -0.04636 0.00053 0.19777 0.05569 58 2PZ -0.02764 -0.03057 0.04147 0.07335 -0.00288 59 3S 0.09183 -0.03245 0.00396 -2.36979 -0.47217 60 3PX -0.27767 0.39496 -0.05158 -0.04395 -0.15504 61 3PY -0.10097 0.14616 -0.02453 -0.79207 -0.27260 62 3PZ 0.14014 0.08210 -0.17847 -0.16158 -0.03675 63 4XX -0.22202 -0.16384 0.08816 0.14011 0.05476 64 4YY 0.02378 -0.01322 -0.04685 0.39718 0.04765 65 4ZZ 0.15732 0.17082 -0.04351 0.10224 0.01048 66 4XY 0.08601 -0.11652 -0.01312 -0.03645 0.01816 67 4XZ 0.08438 0.00790 -0.03222 0.15570 0.03325 68 4YZ -0.12988 0.05650 0.06726 0.03105 0.01965 69 9 O 1S -0.00047 0.00267 -0.00105 -0.05069 0.01123 70 2S -0.04649 0.00056 0.01098 -0.82268 0.14992 71 2PX 0.08819 0.12822 0.00136 -0.02248 0.03666 72 2PY -0.02534 -0.04651 -0.00258 0.19760 -0.05625 73 2PZ -0.02698 0.02976 0.04259 -0.07276 -0.00262 74 3S 0.09791 0.03026 -0.01464 2.36438 -0.47894 75 3PX -0.27419 -0.39582 -0.05437 0.04265 -0.15558 76 3PY 0.09844 0.14712 0.03215 -0.79007 0.27511 77 3PZ 0.13824 -0.07823 -0.18071 0.15897 -0.03699 78 4XX -0.22498 0.16172 0.08995 -0.13834 0.05527 79 4YY 0.02263 0.01337 -0.04308 -0.39767 0.04899 80 4ZZ 0.15987 -0.16849 -0.04357 -0.10220 0.01049 81 4XY -0.08349 -0.11753 0.01303 -0.03628 -0.01810 82 4XZ 0.08441 -0.00734 -0.03066 -0.15600 0.03370 83 4YZ 0.12780 0.05812 -0.06723 0.02919 -0.01964 84 10 C 1S -0.00878 0.01114 0.02554 -0.00784 -0.01518 85 2S -0.07648 0.10820 0.32067 -0.14334 -0.17825 86 2PX -0.11629 0.14116 -0.01882 0.00563 -0.05039 87 2PY 0.01555 -0.00941 0.01892 -0.03468 -0.04824 88 2PZ -0.02714 0.05464 0.00789 0.10733 -0.09727 89 3S 0.60801 -1.65686 -0.93040 -0.13737 0.98634 90 3PX 0.27251 -0.75638 0.15573 -0.29001 0.03565 91 3PY -0.14085 -0.05846 0.25732 -0.06310 -0.19522 92 3PZ -0.15618 0.73105 0.08188 0.12638 -0.26303 93 4XX -0.08200 0.09682 -0.15980 0.01180 0.03915 94 4YY -0.02741 0.00383 0.03131 -0.01708 0.05373 95 4ZZ 0.09976 -0.10375 0.15478 -0.01094 -0.09850 96 4XY -0.16084 0.02471 -0.28704 -0.04691 -0.05570 97 4XZ -0.09793 0.01856 -0.20158 -0.06345 -0.13124 98 4YZ 0.04300 -0.00992 0.06543 -0.02453 0.19143 99 11 C 1S -0.00878 -0.01126 0.02541 0.00818 -0.01520 100 2S -0.07677 -0.10874 0.31849 0.14830 -0.17896 101 2PX -0.11648 -0.14130 -0.02078 -0.00551 -0.05090 102 2PY -0.01530 -0.01024 -0.01871 -0.03515 0.04845 103 2PZ -0.02671 -0.05533 0.00872 -0.10792 -0.09690 104 3S 0.60409 1.66234 -0.91786 0.12509 0.98988 105 3PX 0.27277 0.75781 0.16424 0.29168 0.03982 106 3PY 0.13976 -0.05381 -0.25683 -0.06502 0.19479 107 3PZ -0.15479 -0.72983 0.07413 -0.12438 -0.26467 108 4XX -0.08152 -0.09603 -0.16015 -0.01321 0.03925 109 4YY -0.02741 -0.00444 0.03107 0.01769 0.05416 110 4ZZ 0.09928 0.10349 0.15529 0.01213 -0.09903 111 4XY 0.16108 0.02343 0.28831 -0.04411 0.05600 112 4XZ -0.09831 -0.01756 -0.20275 0.06104 -0.13149 113 4YZ -0.04309 -0.00988 -0.06543 -0.02621 -0.19122 114 12 C 1S -0.00103 0.00093 -0.03082 0.03098 -0.00614 115 2S 0.01603 0.21066 -0.35618 0.63943 0.04208 116 2PX 0.04964 0.19494 -0.06731 0.11804 -0.00931 117 2PY -0.07911 -0.06721 -0.03666 -0.04214 -0.03954 118 2PZ -0.00623 0.09613 0.03776 -0.03258 0.02654 119 3S -0.02094 -2.14219 1.31516 -2.39835 -0.17775 120 3PX -0.27303 -0.16712 -0.12884 0.12710 -0.23798 121 3PY 0.49290 1.88374 0.33742 0.76073 0.54793 122 3PZ -0.38542 -0.68701 0.03250 0.54826 -0.84087 123 4XX 0.14743 0.03087 -0.03421 -0.20776 0.05009 124 4YY -0.04464 -0.07798 0.03649 0.07431 0.00684 125 4ZZ -0.11643 0.00300 -0.03431 0.14448 -0.06438 126 4XY -0.01085 0.03842 -0.25387 -0.00352 -0.01522 127 4XZ 0.10691 0.01914 0.18637 -0.00393 0.01448 128 4YZ -0.10230 -0.14948 0.08434 0.09105 0.06483 129 13 C 1S 0.00003 -0.03419 0.00403 -0.00381 0.00334 130 2S -0.06213 -0.63039 -0.15633 -0.10002 -0.13852 131 2PX 0.05029 -0.00754 -0.08881 -0.03861 -0.19647 132 2PY 0.06079 0.00102 0.08891 0.00196 0.07048 133 2PZ -0.08089 -0.14276 -0.10444 -0.05542 -0.03989 134 3S -0.35243 4.16308 -0.45067 1.29367 -0.47598 135 3PX 0.08014 1.45919 0.15266 0.99611 0.18062 136 3PY -0.49360 -2.49387 -0.55458 0.15871 -0.59964 137 3PZ 0.27218 2.10977 0.14810 1.13980 0.32014 138 4XX -0.21104 -0.12459 0.07275 0.14319 0.16994 139 4YY 0.00840 0.01000 0.00968 -0.01637 -0.07034 140 4ZZ 0.16863 0.11381 -0.07706 -0.12456 -0.07433 141 4XY 0.03964 0.01291 0.09525 -0.01636 -0.42487 142 4XZ 0.00136 -0.00806 -0.00470 0.04638 0.09789 143 4YZ 0.03355 -0.02709 -0.17943 -0.03470 0.26598 144 14 C 1S -0.00005 0.03414 0.00435 0.00389 0.00344 145 2S -0.06327 0.63132 -0.15073 0.09889 -0.13649 146 2PX 0.05039 0.00905 -0.08907 0.03734 -0.19630 147 2PY -0.06101 0.00159 -0.08892 0.00093 -0.07021 148 2PZ -0.08106 0.14293 -0.10320 0.05419 -0.03973 149 3S -0.34290 -4.16104 -0.47918 -1.30227 -0.48559 150 3PX 0.08381 -1.46240 0.14784 -0.99475 0.17898 151 3PY 0.50184 -2.49277 0.52619 0.16787 0.59126 152 3PZ 0.27792 -2.11373 0.13819 -1.13868 0.31729 153 4XX -0.21146 0.12207 0.07570 -0.14202 0.17109 154 4YY 0.00859 -0.00988 0.00913 0.01630 -0.07034 155 4ZZ 0.16897 -0.11176 -0.07933 0.12375 -0.07546 156 4XY -0.03938 0.01239 -0.09491 -0.01607 0.42470 157 4XZ 0.00109 0.00771 -0.00392 -0.04669 0.09850 158 4YZ -0.03362 -0.02830 0.17976 -0.03340 -0.26622 159 15 C 1S -0.00105 -0.00066 -0.03045 -0.03130 -0.00597 160 2S 0.01648 -0.20695 -0.35131 -0.64320 0.04369 161 2PX 0.05077 -0.19331 -0.06839 -0.11860 -0.00958 162 2PY 0.07912 -0.06657 0.03640 -0.04171 0.03927 163 2PZ -0.00541 -0.09694 0.03682 0.03284 0.02625 164 3S -0.02445 2.13193 1.31108 2.41440 -0.17981 165 3PX -0.27494 0.16804 -0.12374 -0.12908 -0.23796 166 3PY -0.49708 1.88672 -0.32678 0.76048 -0.54258 167 3PZ -0.39009 0.68977 0.04343 -0.54754 -0.83883 168 4XX 0.14744 -0.02979 -0.03632 0.20744 0.05021 169 4YY -0.04521 0.07758 0.03824 -0.07447 0.00747 170 4ZZ -0.11603 -0.00355 -0.03313 -0.14430 -0.06477 171 4XY 0.01008 0.03670 0.25429 -0.00166 0.01550 172 4XZ 0.10681 -0.01992 0.18596 0.00554 0.01450 173 4YZ 0.10287 -0.14749 -0.08706 0.09021 -0.06522 174 16 H 1S -0.01752 0.18217 0.06298 -0.03214 -0.07594 175 2S -0.28505 0.32673 0.16051 0.17437 -0.09856 176 17 H 1S -0.01896 0.13064 0.14773 0.17252 -0.01171 177 2S 0.07856 0.20067 0.12312 0.03283 -0.03399 178 18 H 1S -0.06396 -0.24901 -0.19739 0.00775 -0.13910 179 2S -0.21953 -0.43030 -0.27535 -0.00792 -0.19724 180 19 H 1S 0.16963 0.44236 0.09417 0.13029 0.09640 181 2S 0.18492 0.85102 0.24012 0.35211 0.29732 182 20 H 1S 0.17104 -0.44216 0.09071 -0.12931 0.09544 183 2S 0.18744 -0.85236 0.23416 -0.34909 0.29548 184 21 H 1S -0.06513 0.25174 -0.19504 -0.00933 -0.13815 185 2S -0.22052 0.43299 -0.27099 0.00556 -0.19561 186 22 H 1S -0.01753 -0.18252 0.06062 0.03279 -0.07683 187 2S -0.28405 -0.32943 0.15814 -0.17190 -0.09941 188 23 H 1S -0.01860 -0.13125 0.14733 -0.17035 -0.01211 189 2S 0.07799 -0.20158 0.11990 -0.03191 -0.03516 126 127 128 129 130 V V V V V Eigenvalues -- 1.58529 1.63998 1.66107 1.72043 1.72342 1 1 C 1S -0.04133 0.00009 0.00008 -0.05863 -0.02130 2 2S -0.49554 0.00085 0.00088 -0.84670 -0.19738 3 2PX 0.01192 -0.00002 -0.00007 -0.02787 -0.06434 4 2PY 0.00024 -0.01591 -0.08181 0.00011 0.00049 5 2PZ -0.09205 0.00033 -0.00022 -0.07557 -0.13624 6 3S 2.24392 -0.00455 -0.00253 3.64188 1.56695 7 3PX -0.26799 0.00087 0.00037 -0.60439 -0.20206 8 3PY 0.00038 0.03188 -0.23351 0.00068 0.00087 9 3PZ -0.11181 -0.00054 0.00053 -0.76034 0.11796 10 4XX 0.02134 -0.00005 -0.00012 -0.00271 -0.11159 11 4YY 0.05038 -0.00014 0.00005 0.14338 0.22983 12 4ZZ -0.03713 0.00011 0.00011 -0.11894 -0.09365 13 4XY -0.00025 0.03201 -0.10543 -0.00012 -0.00005 14 4XZ -0.01875 0.00038 -0.00032 0.19597 -0.22850 15 4YZ 0.00026 -0.04280 0.13029 0.00027 0.00023 16 2 C 1S 0.04039 -0.01162 -0.02972 0.00030 0.02816 17 2S 0.60343 -0.17938 -0.43837 -0.06841 0.23600 18 2PX -0.05229 0.03007 0.15242 0.05012 -0.06253 19 2PY 0.06570 0.02320 -0.05122 0.06842 0.02255 20 2PZ 0.00416 0.03315 -0.03689 -0.00738 0.05264 21 3S -1.94784 0.16565 1.51297 0.28771 -1.27783 22 3PX -0.02137 -0.73209 -0.44825 0.16547 -0.11132 23 3PY -0.80310 -0.35440 0.20398 -0.04979 -0.70221 24 3PZ -0.31391 -0.42064 -0.50353 0.12451 0.00568 25 4XX -0.13118 0.09429 -0.25038 0.00361 0.10758 26 4YY 0.01187 -0.00605 -0.00904 0.02793 -0.02838 27 4ZZ 0.14504 -0.11835 0.23982 -0.03027 -0.02925 28 4XY 0.13893 -0.06824 0.04784 -0.04523 -0.33923 29 4XZ -0.05060 -0.04484 0.06145 0.05777 -0.19791 30 4YZ -0.14706 0.01643 0.15501 -0.03982 0.13433 31 3 C 1S 0.04041 0.01134 0.02957 0.00033 0.02794 32 2S 0.60525 0.17611 0.43601 -0.06757 0.23444 33 2PX -0.05307 -0.02968 -0.15254 0.04996 -0.06267 34 2PY -0.06535 0.02321 -0.05175 -0.06852 -0.02132 35 2PZ 0.00395 -0.03333 0.03686 -0.00752 0.05336 36 3S -1.95550 -0.15389 -1.50950 0.28497 -1.26920 37 3PX -0.01883 0.73229 0.45016 0.16530 -0.11117 38 3PY 0.79883 -0.35957 0.20448 0.05020 0.69958 39 3PZ -0.31200 0.42151 0.50585 0.12520 0.00095 40 4XX -0.13181 -0.09440 0.25046 0.00371 0.10722 41 4YY 0.01125 0.00614 0.00840 0.02786 -0.02729 42 4ZZ 0.14617 0.11798 -0.23942 -0.03041 -0.03045 43 4XY -0.13927 -0.06880 0.04751 0.04531 0.33864 44 4XZ -0.05067 0.04551 -0.06138 0.05779 -0.19623 45 4YZ 0.14727 0.01657 0.15449 0.03995 -0.13489 46 4 H 1S -0.23763 0.00044 0.00026 -0.28600 -0.09513 47 2S -0.17551 0.00010 0.00028 -0.31659 -0.09962 48 5 H 1S -0.18734 0.00057 0.00027 -0.12813 -0.17614 49 2S -0.33596 0.00099 -0.00002 -0.33466 -0.27034 50 6 H 1S 0.16754 -0.00511 -0.34640 -0.04388 0.33633 51 2S 0.33026 -0.10445 -0.44321 0.02553 0.31287 52 7 H 1S 0.16796 0.00342 0.34720 -0.04347 0.33451 53 2S 0.33053 0.10264 0.44400 0.02646 0.30863 54 8 O 1S -0.00353 0.02183 -0.00009 0.05701 -0.00396 55 2S -0.06713 0.45336 -0.05905 0.81972 0.00440 56 2PX 0.13692 -0.07096 0.01645 0.03125 0.04594 57 2PY 0.08812 0.04986 -0.02753 0.07942 0.15109 58 2PZ 0.12570 -0.05609 0.10633 -0.02350 0.07634 59 3S 0.23669 -1.24282 0.04338 -2.74894 0.11043 60 3PX -0.73386 0.36174 -0.25243 -0.20192 -0.55159 61 3PY -0.42439 -0.15212 -0.05210 -0.89954 -0.47635 62 3PZ -0.60156 0.23089 -0.24462 -0.12810 -0.58295 63 4XX 0.00900 0.20376 -0.27233 0.14518 0.00239 64 4YY -0.08110 0.11512 0.10942 0.38182 -0.10552 65 4ZZ 0.02437 -0.01753 0.14029 0.03730 0.11390 66 4XY -0.01828 -0.13372 0.15341 -0.04053 0.14800 67 4XZ -0.05817 0.11027 0.01011 0.24375 -0.08227 68 4YZ 0.08772 0.15791 -0.29313 0.07058 0.05576 69 9 O 1S -0.00352 -0.02175 0.00016 0.05705 -0.00398 70 2S -0.06678 -0.45232 0.05905 0.82063 0.00312 71 2PX 0.13673 0.07053 -0.01639 0.03119 0.04622 72 2PY -0.08858 0.05032 -0.02741 -0.07961 -0.15048 73 2PZ 0.12586 0.05543 -0.10636 -0.02379 0.07625 74 3S 0.23608 1.23887 -0.04446 -2.75120 0.11212 75 3PX -0.73383 -0.35832 0.25345 -0.20119 -0.55336 76 3PY 0.42655 -0.15333 -0.05224 0.90028 0.47697 77 3PZ -0.60156 -0.22728 0.24523 -0.12595 -0.58419 78 4XX 0.00850 -0.20400 0.27270 0.14583 0.00120 79 4YY -0.08074 -0.11464 -0.10904 0.38217 -0.10441 80 4ZZ 0.02470 0.01795 -0.14080 0.03686 0.11343 81 4XY 0.01812 -0.13330 0.15283 0.04057 -0.14788 82 4XZ -0.05812 -0.10964 -0.01008 0.24403 -0.08429 83 4YZ -0.08770 0.15809 -0.29322 -0.07042 -0.05514 84 10 C 1S 0.02592 -0.00204 -0.01449 0.01485 0.00406 85 2S 0.33639 -0.04694 -0.26293 0.19385 0.07491 86 2PX 0.02959 -0.06849 -0.04866 0.04063 -0.00038 87 2PY -0.00511 -0.00582 0.01059 -0.07006 0.05009 88 2PZ 0.05331 0.03403 0.02577 -0.06445 -0.05592 89 3S -1.45094 0.35371 0.94897 -0.58671 -0.11281 90 3PX 0.02283 0.40965 0.21809 -0.11459 0.01539 91 3PY 0.48921 0.20866 0.30306 0.12678 -0.16959 92 3PZ 0.32359 -0.20243 -0.00168 0.25163 0.19124 93 4XX -0.03684 -0.00071 0.00053 -0.04716 0.08688 94 4YY 0.01511 0.02168 0.01091 0.20201 0.04939 95 4ZZ 0.03280 -0.01279 -0.01280 -0.13410 -0.14569 96 4XY 0.00086 0.05657 0.00543 -0.04730 0.05482 97 4XZ 0.12899 -0.07541 -0.04126 -0.07537 -0.04497 98 4YZ -0.21136 0.06661 0.06043 -0.10569 0.20647 99 11 C 1S 0.02590 0.00186 0.01449 0.01461 0.00506 100 2S 0.33588 0.04522 0.26342 0.19089 0.08789 101 2PX 0.02983 0.06837 0.04878 0.04072 -0.00018 102 2PY 0.00499 -0.00540 0.01052 0.06998 -0.04949 103 2PZ 0.05336 -0.03446 -0.02616 -0.06425 -0.05719 104 3S -1.44756 -0.34503 -0.94816 -0.57427 -0.15800 105 3PX 0.01930 -0.41051 -0.21842 -0.11582 0.01525 106 3PY -0.48967 0.21034 0.30352 -0.12911 0.17737 107 3PZ 0.32195 0.20001 0.00186 0.24951 0.19709 108 4XX -0.03729 0.00062 -0.00072 -0.04718 0.08715 109 4YY 0.01444 -0.02193 -0.01102 0.20177 0.04971 110 4ZZ 0.03390 0.01310 0.01309 -0.13396 -0.14587 111 4XY -0.00066 0.05655 0.00556 0.04755 -0.05489 112 4XZ 0.12925 0.07480 0.04107 -0.07530 -0.04376 113 4YZ 0.21139 0.06606 0.05990 0.10595 -0.20478 114 12 C 1S -0.06584 0.00902 0.02095 -0.00379 -0.00652 115 2S -0.86083 0.21499 0.24396 0.00509 -0.14075 116 2PX -0.12179 0.04632 0.02972 0.01765 0.00300 117 2PY -0.03415 -0.05605 -0.01751 -0.01704 0.04907 118 2PZ 0.06032 -0.11505 -0.03254 0.08997 -0.03235 119 3S 2.89448 0.69291 -0.02615 0.21380 0.44923 120 3PX 0.56243 -0.18259 -0.19447 0.07370 0.04959 121 3PY 0.24791 -0.39961 -0.29682 -0.31527 -0.55731 122 3PZ 0.09214 0.11737 0.17398 0.12150 -0.11758 123 4XX 0.01530 0.21325 0.09821 0.05734 0.09137 124 4YY -0.05887 -0.01207 0.03553 -0.02485 -0.08386 125 4ZZ -0.01540 -0.20072 -0.09862 -0.01111 0.00681 126 4XY 0.13144 0.18180 0.08496 0.04379 0.01986 127 4XZ -0.08583 0.04672 -0.01092 -0.09270 -0.04608 128 4YZ -0.10476 -0.21112 -0.09632 0.16252 -0.01393 129 13 C 1S 0.00886 0.01617 0.01320 0.00186 0.00708 130 2S 0.08511 0.44098 0.29787 0.04298 0.01832 131 2PX -0.01903 0.14536 0.08126 0.00700 -0.00691 132 2PY 0.03661 -0.03007 0.00641 -0.10125 -0.02925 133 2PZ -0.01442 0.03094 0.01754 -0.01918 -0.04798 134 3S -0.58713 -1.81955 -1.23533 0.06870 -0.29918 135 3PX -0.23127 -1.08819 -0.48683 -0.06860 -0.19539 136 3PY -0.24878 0.85315 0.67305 0.29143 0.08454 137 3PZ -0.11549 -1.25458 -0.61032 -0.08852 -0.08194 138 4XX -0.04571 -0.24352 -0.08641 -0.01865 -0.17780 139 4YY 0.03302 0.01209 -0.00104 -0.09014 0.00047 140 4ZZ 0.04359 0.20690 0.08533 0.12160 0.20210 141 4XY -0.07910 0.01607 -0.01739 0.12212 0.03093 142 4XZ 0.03937 0.06692 0.03833 -0.04724 -0.02546 143 4YZ -0.04045 0.09598 0.05284 -0.01522 -0.00573 144 14 C 1S 0.00885 -0.01623 -0.01322 0.00189 0.00718 145 2S 0.08426 -0.44136 -0.29829 0.04366 0.01862 146 2PX -0.01970 -0.14527 -0.08146 0.00719 -0.00751 147 2PY -0.03691 -0.02984 0.00638 0.10109 0.02941 148 2PZ -0.01436 -0.03077 -0.01764 -0.01899 -0.04832 149 3S -0.58751 1.82374 1.23581 0.06362 -0.30391 150 3PX -0.22806 1.09107 0.48840 -0.07069 -0.19729 151 3PY 0.24787 0.84992 0.67268 -0.29259 -0.08415 152 3PZ -0.11278 1.25781 0.61238 -0.09122 -0.08377 153 4XX -0.04424 0.24422 0.08670 -0.01884 -0.17716 154 4YY 0.03266 -0.01276 0.00068 -0.09006 0.00031 155 4ZZ 0.04258 -0.20707 -0.08521 0.12168 0.20128 156 4XY 0.07933 0.01566 -0.01724 -0.12203 -0.03100 157 4XZ 0.03914 -0.06660 -0.03818 -0.04744 -0.02482 158 4YZ 0.04086 0.09550 0.05272 0.01490 0.00580 159 15 C 1S -0.06584 -0.00862 -0.02089 -0.00390 -0.00647 160 2S -0.86209 -0.21000 -0.24295 0.00412 -0.14028 161 2PX -0.12218 -0.04578 -0.02967 0.01782 0.00257 162 2PY 0.03358 -0.05596 -0.01738 0.01688 -0.04976 163 2PZ 0.06075 0.11511 0.03257 0.09016 -0.03358 164 3S 2.89460 -0.71036 0.02299 0.22127 0.44017 165 3PX 0.56299 0.17946 0.19323 0.07378 0.04577 166 3PY -0.24541 -0.40237 -0.29846 0.31765 0.55785 167 3PZ 0.09319 -0.11890 -0.17478 0.12338 -0.12194 168 4XX 0.01402 -0.21272 -0.09811 0.05735 0.09045 169 4YY -0.05875 0.01266 -0.03543 -0.02420 -0.08395 170 4ZZ -0.01401 0.19990 0.09827 -0.01172 0.00707 171 4XY -0.13068 0.18276 0.08505 -0.04378 -0.02076 172 4XZ -0.08668 -0.04648 0.01109 -0.09315 -0.04450 173 4YZ 0.10345 -0.21188 -0.09642 -0.16231 0.01296 174 16 H 1S 0.10219 -0.11453 -0.05500 0.01434 0.05262 175 2S 0.14230 -0.01861 -0.21772 0.17190 -0.08465 176 17 H 1S 0.13065 -0.04148 0.04360 0.00944 0.03556 177 2S 0.13271 -0.18538 -0.02298 -0.03852 -0.05432 178 18 H 1S -0.40095 -0.01092 0.04643 0.09625 0.09023 179 2S -0.42952 0.12560 0.12462 0.09002 0.24601 180 19 H 1S -0.02253 -0.27136 -0.14162 -0.03432 -0.03732 181 2S 0.01916 -0.52877 -0.24164 -0.09403 -0.04011 182 20 H 1S -0.02186 0.27190 0.14193 -0.03457 -0.03769 183 2S 0.02026 0.52928 0.24233 -0.09463 -0.04051 184 21 H 1S -0.40015 0.01271 -0.04635 0.09590 0.09121 185 2S -0.42899 -0.12515 -0.12510 0.09039 0.24717 186 22 H 1S 0.10239 0.11369 0.05505 0.01364 0.05614 187 2S 0.14308 0.01863 0.21796 0.17136 -0.08218 188 23 H 1S 0.13114 0.04050 -0.04350 0.01028 0.03210 189 2S 0.13336 0.18478 0.02266 -0.03781 -0.05662 131 132 133 134 135 V V V V V Eigenvalues -- 1.75845 1.77089 1.79419 1.86000 1.87777 1 1 C 1S -0.00004 -0.02976 0.01144 0.00002 -0.03004 2 2S -0.00096 -0.45854 0.14930 -0.00014 -0.28425 3 2PX 0.00048 0.02924 -0.09249 0.00031 0.07295 4 2PY 0.10020 0.00006 -0.00018 0.01882 -0.00081 5 2PZ 0.00056 -0.06267 -0.04586 0.00006 0.02807 6 3S -0.00014 1.87756 0.00973 -0.00111 0.93701 7 3PX -0.00058 -0.31873 0.12448 -0.00031 -0.72041 8 3PY 0.19501 0.00033 -0.00047 -0.01340 -0.00242 9 3PZ -0.00172 -0.47278 0.13226 0.00023 0.04965 10 4XX 0.00071 0.03870 -0.15268 0.00019 0.15378 11 4YY -0.00099 0.15494 0.19584 -0.00022 -0.39617 12 4ZZ 0.00027 -0.17937 -0.04505 0.00005 0.27174 13 4XY -0.09821 0.00009 0.00027 -0.03606 0.00008 14 4XZ 0.00123 0.05063 -0.12547 0.00000 0.20788 15 4YZ 0.00616 0.00036 0.00029 0.06810 0.00044 16 2 C 1S 0.00431 0.00093 -0.01067 -0.00721 0.01824 17 2S -0.02534 -0.01298 -0.11671 -0.15408 0.34298 18 2PX 0.00509 -0.01366 -0.05857 0.03444 0.09237 19 2PY 0.10185 0.04655 0.07235 0.00404 0.01841 20 2PZ -0.09589 -0.03127 -0.02677 -0.01805 0.19942 21 3S 0.56300 0.02063 -0.05895 0.62420 -0.43279 22 3PX 0.66939 0.11246 -0.00113 0.02089 -0.02016 23 3PY -0.83697 -0.08651 -0.39734 -0.30321 -0.01899 24 3PZ 0.98573 0.07633 0.28547 0.09353 -0.17739 25 4XX -0.00659 0.01901 0.05960 -0.02018 -0.08658 26 4YY -0.01807 0.02058 -0.03287 0.00585 0.11508 27 4ZZ 0.08119 -0.05437 -0.03534 0.03288 -0.06608 28 4XY -0.10475 -0.07369 -0.16380 -0.04399 0.20779 29 4XZ -0.09064 0.07377 -0.11058 0.00167 -0.13938 30 4YZ -0.02675 -0.05046 -0.00503 0.04280 0.26452 31 3 C 1S -0.00444 0.00094 -0.01067 0.00721 0.01804 32 2S 0.02475 -0.01268 -0.11769 0.15405 0.34122 33 2PX -0.00452 -0.01376 -0.05837 -0.03465 0.09213 34 2PY 0.10168 -0.04666 -0.07247 0.00383 -0.02328 35 2PZ 0.09569 -0.03158 -0.02702 0.01815 0.19973 36 3S -0.55534 0.02145 -0.05259 -0.62465 -0.43990 37 3PX -0.66855 0.11410 0.00237 -0.02012 -0.01593 38 3PY -0.84040 0.08860 0.40061 -0.30308 0.00323 39 3PZ -0.98778 0.07920 0.28897 -0.09475 -0.19179 40 4XX 0.00572 0.01893 0.05991 0.01961 -0.08707 41 4YY 0.01898 0.02048 -0.03285 -0.00522 0.11478 42 4ZZ -0.08176 -0.05410 -0.03548 -0.03337 -0.06588 43 4XY -0.10757 0.07368 0.16409 -0.04421 -0.20117 44 4XZ 0.09205 0.07366 -0.11055 -0.00084 -0.13488 45 4YZ -0.02535 0.05056 0.00501 0.04253 -0.26247 46 4 H 1S -0.00031 -0.20698 0.07901 0.00001 -0.03292 47 2S 0.00014 -0.13998 -0.06799 0.00041 0.20143 48 5 H 1S 0.00038 -0.00301 0.01385 0.00010 -0.36259 49 2S 0.00074 -0.09477 -0.09029 0.00007 -0.08644 50 6 H 1S 0.17597 -0.04791 0.09525 -0.00898 0.26478 51 2S 0.59991 0.10096 0.21613 0.01290 -0.07859 52 7 H 1S -0.17858 -0.04749 0.09578 0.00906 0.25674 53 2S -0.60234 0.10281 0.21763 -0.01312 -0.08533 54 8 O 1S -0.01598 0.02680 0.00084 -0.00055 0.00955 55 2S -0.12655 0.43356 0.07412 0.01496 0.12874 56 2PX -0.01737 0.01195 -0.05338 -0.01824 0.00280 57 2PY 0.04155 0.02607 0.06290 0.00828 0.03648 58 2PZ 0.02536 -0.01222 0.00898 0.00860 0.05799 59 3S 0.74587 -1.41967 -0.11159 0.04215 -0.41881 60 3PX -0.01828 -0.14199 -0.02392 -0.00797 0.09537 61 3PY 0.13215 -0.46495 -0.19631 0.00588 -0.16180 62 3PZ 0.02820 -0.09752 -0.16014 -0.01392 -0.09664 63 4XX 0.00919 0.05151 -0.01720 -0.02099 0.00642 64 4YY -0.15939 0.18220 -0.03349 0.01709 0.09062 65 4ZZ 0.01548 0.03335 0.09940 0.00410 0.00585 66 4XY 0.02243 -0.06683 0.12532 -0.00433 0.02502 67 4XZ 0.13721 0.16387 0.01455 0.05726 -0.08163 68 4YZ 0.05532 0.10445 -0.00228 0.01792 -0.15828 69 9 O 1S 0.01612 0.02679 0.00073 0.00052 0.00921 70 2S 0.12855 0.43375 0.07223 -0.01584 0.12995 71 2PX 0.01703 0.01189 -0.05315 0.01845 0.00169 72 2PY 0.04267 -0.02619 -0.06261 0.00855 -0.04143 73 2PZ -0.02589 -0.01217 0.00887 -0.00863 0.05890 74 3S -0.75302 -1.41904 -0.10561 -0.04025 -0.41589 75 3PX 0.02178 -0.14188 -0.02489 0.00807 0.09853 76 3PY 0.13043 0.46506 0.19503 0.00491 0.16853 77 3PZ -0.02416 -0.09671 -0.16003 0.01441 -0.09908 78 4XX -0.00933 0.05166 -0.01739 0.02081 0.00802 79 4YY 0.16108 0.18243 -0.03424 -0.01738 0.08032 80 4ZZ -0.01592 0.03298 0.09908 -0.00410 0.01341 81 4XY 0.02430 0.06683 -0.12541 -0.00416 -0.03064 82 4XZ -0.13585 0.16430 0.01402 -0.05719 -0.07724 83 4YZ 0.05607 -0.10433 0.00205 0.01786 0.15530 84 10 C 1S -0.12520 -0.00021 -0.00832 0.00080 -0.00991 85 2S -1.56422 0.14312 -0.13997 0.27186 -0.08760 86 2PX -0.02239 0.05771 0.02198 -0.12190 0.03160 87 2PY 0.06176 0.22707 -0.09272 0.00500 0.05426 88 2PZ 0.12599 0.09406 0.00628 -0.05122 0.02309 89 3S 5.60665 -0.22995 0.61103 -0.87418 0.30103 90 3PX 0.03060 -0.14705 -0.25486 1.41169 -0.02742 91 3PY 0.91840 -0.25037 0.20107 -0.29391 -0.22797 92 3PZ -0.81756 0.02815 -0.31722 0.05455 0.08073 93 4XX -0.02142 0.10457 -0.10882 0.23123 0.11889 94 4YY 0.02715 -0.31011 -0.03400 0.03603 -0.07183 95 4ZZ -0.05376 0.19251 0.16244 -0.28377 -0.03581 96 4XY -0.00567 0.11422 -0.01411 0.26272 -0.02254 97 4XZ -0.08568 0.09089 0.10740 -0.01508 -0.07027 98 4YZ 0.13140 0.16693 -0.36472 0.03576 0.02272 99 11 C 1S 0.12516 -0.00049 -0.00859 -0.00077 -0.00939 100 2S 1.56332 0.13981 -0.14320 -0.27106 -0.08296 101 2PX 0.02248 0.05745 0.02226 0.12186 0.03217 102 2PY 0.06229 -0.22729 0.09236 0.00426 -0.05475 103 2PZ -0.12539 0.09399 0.00638 0.05128 0.02285 104 3S -5.60342 -0.21881 0.62430 0.87184 0.28661 105 3PX -0.03185 -0.14670 -0.25785 -1.41121 -0.03122 106 3PY 0.91580 0.24792 -0.20233 -0.29182 0.23168 107 3PZ 0.81671 0.02712 -0.31881 -0.05383 0.08235 108 4XX 0.02029 0.10456 -0.10948 -0.22988 0.11890 109 4YY -0.02809 -0.30948 -0.03478 -0.03658 -0.07213 110 4ZZ 0.05598 0.19186 0.16379 0.28308 -0.03560 111 4XY -0.00590 -0.11473 0.01458 0.26240 0.02157 112 4XZ 0.08617 0.09056 0.10667 0.01408 -0.06871 113 4YZ 0.13360 -0.16809 0.36360 0.03381 -0.02397 114 12 C 1S -0.02080 0.00896 0.01310 0.01183 -0.00017 115 2S -0.21905 -0.15001 0.42575 -0.03060 -0.08181 116 2PX 0.01514 -0.10639 0.05170 -0.04981 -0.09435 117 2PY -0.08188 0.01654 -0.17817 0.05569 -0.03211 118 2PZ 0.16335 -0.16048 0.07949 -0.02018 -0.01087 119 3S 1.44133 0.16589 -1.04529 -0.80624 0.31188 120 3PX 0.50964 0.19307 0.05112 0.53087 0.05607 121 3PY 0.00112 -0.12765 1.24146 0.64071 -0.40024 122 3PZ 0.64759 0.22875 -0.24849 -0.03683 -0.19219 123 4XX 0.03769 0.00095 0.03385 -0.00854 0.15847 124 4YY -0.00234 -0.04519 -0.07306 0.12210 -0.12252 125 4ZZ 0.01898 0.08808 0.02372 -0.11646 0.04563 126 4XY -0.13158 -0.12397 -0.15911 -0.36452 -0.14626 127 4XZ -0.14283 0.03951 -0.01903 0.33658 -0.15200 128 4YZ -0.03598 -0.24418 0.06027 -0.09689 0.01393 129 13 C 1S -0.01126 0.00164 0.00062 -0.01329 0.01744 130 2S -0.12873 -0.04579 0.03923 0.04281 0.13417 131 2PX 0.01447 0.02881 0.06880 0.03650 0.04058 132 2PY 0.00509 0.10435 0.07930 -0.10514 -0.01606 133 2PZ 0.02031 0.05760 0.12896 0.06117 0.05700 134 3S 0.66389 0.03484 0.15353 1.12743 -0.49764 135 3PX 0.42340 -0.01611 0.38309 0.36511 -0.20783 136 3PY -0.19162 -0.11855 -0.49166 -0.44249 -0.04802 137 3PZ 0.38701 -0.05259 0.43279 0.50546 -0.14614 138 4XX 0.00276 -0.02490 0.17813 0.03272 0.00793 139 4YY 0.01902 0.17841 -0.02473 0.12611 0.01587 140 4ZZ 0.02363 -0.15695 -0.15856 -0.13253 0.04072 141 4XY -0.04001 -0.08676 -0.00642 0.05169 -0.00615 142 4XZ -0.11825 -0.10968 -0.22725 -0.01497 -0.29045 143 4YZ 0.01855 -0.01877 0.20135 -0.00338 0.00638 144 14 C 1S 0.01120 0.00159 0.00062 0.01337 0.01750 145 2S 0.12775 -0.04648 0.03937 -0.04253 0.13335 146 2PX -0.01429 0.02873 0.06886 -0.03689 0.04000 147 2PY 0.00424 -0.10432 -0.07995 -0.10463 0.01462 148 2PZ -0.01977 0.05746 0.12898 -0.06142 0.05676 149 3S -0.66162 0.03953 0.15084 -1.13075 -0.50547 150 3PX -0.42061 -0.01364 0.38200 -0.36690 -0.21086 151 3PY -0.18698 0.12165 0.48983 -0.44233 0.04545 152 3PZ -0.38478 -0.04929 0.43173 -0.50814 -0.15308 153 4XX -0.00112 -0.02468 0.17801 -0.03257 0.00905 154 4YY -0.01867 0.17845 -0.02436 -0.12601 0.01528 155 4ZZ -0.02572 -0.15698 -0.15875 0.13240 0.04009 156 4XY -0.03982 0.08717 0.00683 0.05157 0.00795 157 4XZ 0.11717 -0.10995 -0.22752 0.01495 -0.28922 158 4YZ 0.01835 0.01931 -0.20090 -0.00384 -0.00588 159 15 C 1S 0.02085 0.00892 0.01299 -0.01186 -0.00037 160 2S 0.22010 -0.15030 0.42439 0.02849 -0.08331 161 2PX -0.01596 -0.10621 0.05180 0.04966 -0.09415 162 2PY -0.08053 -0.01597 0.17786 0.05511 0.03042 163 2PZ -0.16294 -0.15994 0.08001 0.02017 -0.01154 164 3S -1.44540 0.16693 -1.03775 0.81218 0.31746 165 3PX -0.50914 0.19404 0.05008 -0.53064 0.05306 166 3PY -0.00606 0.12598 -1.23882 0.64691 0.40796 167 3PZ -0.64846 0.22944 -0.24907 0.03809 -0.19174 168 4XX -0.03804 0.00124 0.03394 0.00830 0.15813 169 4YY 0.00290 -0.04630 -0.07287 -0.12204 -0.11963 170 4ZZ -0.01895 0.08892 0.02357 0.11698 0.04309 171 4XY -0.13054 0.12463 0.15820 -0.36412 0.14574 172 4XZ 0.14267 0.03987 -0.01998 -0.33725 -0.15198 173 4YZ -0.03601 0.24408 -0.05993 -0.09711 -0.01592 174 16 H 1S -0.43484 0.00319 -0.03718 -0.28154 -0.05823 175 2S -0.33013 0.06417 0.15444 -0.34573 -0.13541 176 17 H 1S 0.40195 -0.04144 -0.08521 -0.20818 -0.09566 177 2S 0.24821 -0.03901 -0.04065 -0.39241 -0.06922 178 18 H 1S -0.13526 0.06216 -0.09411 -0.13418 0.14798 179 2S -0.17982 -0.00682 -0.38274 -0.15175 0.13189 180 19 H 1S 0.12186 0.05624 0.39261 0.13898 0.12692 181 2S 0.17766 -0.00065 0.22516 0.18576 -0.04166 182 20 H 1S -0.12016 0.05721 0.39215 -0.13915 0.12451 183 2S -0.17609 0.00081 0.22455 -0.18644 -0.04355 184 21 H 1S 0.13411 0.06201 -0.09468 0.13524 0.14673 185 2S 0.17618 -0.00746 -0.38258 0.15359 0.13523 186 22 H 1S 0.43462 0.00212 -0.03725 0.28159 -0.05634 187 2S 0.33079 0.06361 0.15419 0.34519 -0.13300 188 23 H 1S -0.40265 -0.04055 -0.08398 0.20790 -0.09738 189 2S -0.24792 -0.03860 -0.03874 0.39216 -0.06860 136 137 138 139 140 V V V V V Eigenvalues -- 1.88533 1.90842 1.93559 1.95825 1.97651 1 1 C 1S -0.00023 -0.01992 0.01312 0.00006 -0.02275 2 2S -0.00206 -0.21791 0.13193 0.00017 -0.06189 3 2PX 0.00079 0.01866 0.04904 0.00010 -0.00804 4 2PY 0.04617 -0.00023 0.00037 0.10097 -0.00251 5 2PZ 0.00043 -0.00153 -0.00203 0.00022 -0.03362 6 3S 0.00628 0.83034 -0.80769 -0.00162 0.47157 7 3PX -0.00705 -0.40590 0.51737 -0.00075 0.37588 8 3PY 0.19164 0.00022 -0.00002 -0.04601 0.00164 9 3PZ 0.00132 -0.04803 -0.11598 0.00106 -0.39604 10 4XX 0.00150 0.08991 0.10191 -0.00050 0.28109 11 4YY -0.00421 -0.16350 -0.00999 0.00019 -0.30416 12 4ZZ 0.00295 0.09558 -0.09594 0.00029 0.02603 13 4XY -0.05577 -0.00015 0.00022 0.16951 -0.00346 14 4XZ 0.00218 0.10490 -0.11043 0.00028 -0.07870 15 4YZ -0.10771 -0.00052 0.00042 0.09178 -0.00398 16 2 C 1S -0.00820 0.01023 -0.00153 0.01408 -0.00145 17 2S -0.11954 0.03069 0.13193 0.13325 0.21451 18 2PX 0.01978 0.08726 -0.06990 -0.06287 0.12038 19 2PY 0.18631 -0.00094 0.00893 0.04408 0.02162 20 2PZ 0.02353 0.05447 -0.04902 0.02408 0.07499 21 3S -0.22672 0.09065 -0.24523 -0.61563 0.16818 22 3PX 0.07297 -0.01476 0.06563 -0.08218 -0.17649 23 3PY 0.80578 0.07733 0.03836 -0.01513 0.29341 24 3PZ -0.63260 0.06073 -0.24837 -0.35328 -0.34511 25 4XX 0.00584 0.04143 -0.13729 0.01624 -0.10829 26 4YY -0.04344 0.02430 0.08171 -0.04630 0.10680 27 4ZZ 0.03209 -0.02709 0.00671 -0.00833 -0.01254 28 4XY -0.27146 0.03980 0.00548 0.03158 -0.09266 29 4XZ 0.16873 -0.17906 0.14895 0.05933 -0.22229 30 4YZ -0.05374 0.13128 -0.22113 -0.02809 -0.22482 31 3 C 1S 0.00849 0.01010 -0.00130 -0.01407 -0.00142 32 2S 0.12536 0.02683 0.13763 -0.13329 0.21020 33 2PX -0.01782 0.08798 -0.07085 0.06243 0.11993 34 2PY 0.18483 0.00170 -0.00923 0.04361 -0.02311 35 2PZ -0.01876 0.05382 -0.04866 -0.02414 0.07347 36 3S 0.21850 0.11046 -0.26745 0.61354 0.17289 37 3PX -0.07245 -0.01238 0.06431 0.08276 -0.17812 38 3PY 0.80674 -0.06941 -0.04195 -0.01377 -0.29271 39 3PZ 0.63020 0.07098 -0.25275 0.35369 -0.34170 40 4XX -0.00915 0.04222 -0.13839 -0.01696 -0.10711 41 4YY 0.04742 0.02495 0.08084 0.04694 0.10447 42 4ZZ -0.03400 -0.02775 0.00792 0.00802 -0.01146 43 4XY -0.27617 -0.03987 -0.00672 0.03145 0.09502 44 4XZ -0.17187 -0.18056 0.14893 -0.05853 -0.22091 45 4YZ -0.05872 -0.13153 0.22191 -0.02818 0.22512 46 4 H 1S 0.00009 -0.05460 -0.13301 0.00085 -0.38109 47 2S 0.00240 0.06041 -0.06770 0.00049 -0.19207 48 5 H 1S -0.00365 -0.16447 0.21640 -0.00013 0.02301 49 2S -0.00061 -0.10719 0.17348 -0.00031 0.12476 50 6 H 1S -0.36334 0.12139 -0.22703 0.01859 -0.25799 51 2S -0.35193 -0.04553 0.01553 -0.05831 -0.19330 52 7 H 1S 0.36902 0.12315 -0.22642 -0.01820 -0.25891 53 2S 0.35052 -0.04251 0.01605 0.05938 -0.19213 54 8 O 1S -0.01501 0.01047 -0.01799 0.01367 -0.01454 55 2S 0.01862 0.27137 -0.24516 -0.03298 0.29047 56 2PX -0.00864 -0.05262 0.06148 -0.03528 -0.05652 57 2PY 0.21207 0.03318 -0.02577 -0.07752 0.09439 58 2PZ 0.05620 -0.00180 -0.07265 -0.09215 -0.13494 59 3S 0.17362 -0.76658 0.83638 -0.28046 -0.27884 60 3PX 0.05602 0.15386 -0.21019 0.15356 -0.06963 61 3PY -0.29904 -0.19329 0.27904 0.07089 -0.02948 62 3PZ -0.14231 -0.01396 0.20840 0.18057 0.27502 63 4XX 0.07853 0.05606 -0.05275 0.00811 -0.03641 64 4YY -0.44165 0.11101 -0.10727 0.08103 0.07343 65 4ZZ 0.29979 -0.01608 0.01197 -0.03830 0.05568 66 4XY 0.24567 0.00683 -0.11363 0.05774 -0.16056 67 4XZ 0.17044 -0.00753 -0.07788 -0.04301 -0.21561 68 4YZ 0.12450 -0.06772 0.13188 0.02418 0.12261 69 9 O 1S 0.01515 0.01035 -0.01784 -0.01368 -0.01431 70 2S -0.01683 0.26802 -0.24171 0.03165 0.28711 71 2PX 0.00853 -0.05218 0.06122 0.03520 -0.05879 72 2PY 0.21121 -0.03208 0.02549 -0.07752 -0.09136 73 2PZ -0.05474 -0.00197 -0.07243 0.09226 -0.13750 74 3S -0.17937 -0.75585 0.82568 0.28333 -0.27547 75 3PX -0.05314 0.15072 -0.20726 -0.15321 -0.06756 76 3PY -0.29638 0.19008 -0.27745 0.07082 0.02674 77 3PZ 0.14056 -0.01410 0.20899 -0.18120 0.27844 78 4XX -0.07841 0.05550 -0.05213 -0.00794 -0.03696 79 4YY 0.44229 0.11107 -0.10574 -0.08154 0.07393 80 4ZZ -0.29887 -0.01734 0.01166 0.03814 0.05465 81 4XY 0.24496 -0.00626 0.11456 0.05677 0.15774 82 4XZ -0.17208 -0.00875 -0.07683 0.04346 -0.21399 83 4YZ 0.12917 0.06856 -0.13235 0.02426 -0.12570 84 10 C 1S 0.03168 0.03118 0.00551 -0.00094 -0.01520 85 2S 0.31262 -0.12369 -0.23999 0.14939 -0.04516 86 2PX 0.03036 0.00938 -0.06671 0.02888 -0.05560 87 2PY 0.00361 -0.08226 -0.11107 0.10607 0.05577 88 2PZ -0.01158 0.02299 0.01371 -0.08703 0.03172 89 3S -1.12112 -0.30005 0.18697 -0.13773 0.32416 90 3PX -0.19192 -0.10244 -0.10297 -0.52063 0.16834 91 3PY -0.21421 0.28999 0.05819 -0.60676 -0.18408 92 3PZ 0.17090 -0.03762 0.06001 0.36513 -0.12900 93 4XX -0.00890 -0.29039 -0.00257 0.07545 0.10349 94 4YY -0.02539 0.32118 0.22713 0.05239 -0.18786 95 4ZZ 0.03276 -0.02356 -0.18636 -0.15966 0.08928 96 4XY 0.01866 0.13267 0.24533 -0.05112 0.00755 97 4XZ 0.06048 0.21280 -0.09474 -0.16669 -0.05247 98 4YZ 0.00791 0.04198 -0.01598 0.30054 0.03095 99 11 C 1S -0.03198 0.03084 0.00554 0.00097 -0.01534 100 2S -0.31350 -0.12602 -0.24161 -0.14927 -0.04518 101 2PX -0.02951 0.00906 -0.06666 -0.02863 -0.05591 102 2PY 0.00190 0.08267 0.11072 0.10592 -0.05512 103 2PZ 0.01199 0.02281 0.01456 0.08732 0.03100 104 3S 1.12661 -0.29093 0.19201 0.13622 0.32729 105 3PX 0.19197 -0.10207 -0.10071 0.51974 0.16897 106 3PY -0.20787 -0.29378 -0.05723 -0.60667 0.17940 107 3PZ -0.16840 -0.03798 0.05572 -0.36474 -0.12771 108 4XX 0.01279 -0.29081 -0.00250 -0.07579 0.10304 109 4YY 0.02245 0.32162 0.22703 -0.05313 -0.18753 110 4ZZ -0.03345 -0.02355 -0.18619 0.16092 0.08947 111 4XY 0.02029 -0.13127 -0.24682 -0.05133 -0.00587 112 4XZ -0.06289 0.21149 -0.09391 0.16568 -0.05263 113 4YZ 0.00749 -0.04040 0.01584 0.30082 -0.02936 114 12 C 1S -0.00094 0.00079 -0.00034 -0.02245 0.00844 115 2S 0.06129 -0.07542 -0.00201 -0.45110 -0.14259 116 2PX 0.01936 0.03803 -0.06461 -0.04135 0.10323 117 2PY 0.06477 -0.02057 -0.06644 0.15528 0.12466 118 2PZ -0.04876 -0.01930 0.02225 -0.05130 0.06941 119 3S -0.26602 -0.14147 0.10686 1.31595 -0.14114 120 3PX -0.18372 0.20359 0.21371 -0.07929 -0.23865 121 3PY -0.22093 0.34538 -0.24052 0.16856 -0.17671 122 3PZ -0.03600 0.25638 -0.17212 0.13906 -0.16060 123 4XX -0.03609 -0.09738 0.18745 -0.25712 -0.00312 124 4YY 0.10379 -0.02982 -0.08243 0.40710 0.00212 125 4ZZ -0.08113 0.07746 -0.04131 -0.09350 -0.03826 126 4XY 0.04795 -0.01432 -0.29679 0.13426 0.06891 127 4XZ 0.01073 0.25124 -0.00990 -0.11415 0.09533 128 4YZ 0.07547 -0.04702 0.10332 -0.15391 0.06302 129 13 C 1S 0.00153 -0.01171 0.00805 0.00061 0.00030 130 2S -0.05889 -0.33207 -0.05902 0.08598 0.04618 131 2PX -0.03039 -0.04518 0.02122 0.05807 0.01263 132 2PY 0.04148 0.10090 0.08176 0.17727 -0.07712 133 2PZ -0.02296 0.00541 0.01681 0.05975 0.00749 134 3S -0.14512 0.60990 -0.13484 -0.18001 -0.20290 135 3PX -0.05916 0.25294 -0.13764 -0.34626 0.05868 136 3PY 0.15329 -0.10577 -0.10797 -0.33927 0.04779 137 3PZ -0.19572 0.21360 -0.02217 -0.46874 0.09387 138 4XX 0.01946 -0.15520 -0.21016 0.10487 0.11010 139 4YY -0.03094 0.21526 0.20259 -0.01479 -0.12371 140 4ZZ -0.00042 -0.14533 0.00761 -0.05834 0.00008 141 4XY -0.03818 0.03227 -0.01295 -0.09666 0.19578 142 4XZ 0.05889 0.12785 -0.14378 0.11513 0.04917 143 4YZ -0.01262 0.14887 0.00714 -0.15048 0.20363 144 14 C 1S -0.00106 -0.01178 0.00811 -0.00048 0.00030 145 2S 0.06359 -0.33217 -0.05947 -0.08462 0.04751 146 2PX 0.03156 -0.04518 0.02084 -0.05768 0.01298 147 2PY 0.04238 -0.09981 -0.08260 0.17787 0.07848 148 2PZ 0.02424 0.00535 0.01643 -0.05944 0.00783 149 3S 0.13060 0.61430 -0.13936 0.17558 -0.20697 150 3PX 0.05300 0.25564 -0.13991 0.34453 0.05894 151 3PY 0.15289 0.10451 0.10942 -0.33977 -0.05180 152 3PZ 0.19107 0.21700 -0.02480 0.46711 0.09441 153 4XX -0.01872 -0.15599 -0.20955 -0.10427 0.10876 154 4YY 0.03046 0.21603 0.20223 0.01482 -0.12239 155 4ZZ 0.00199 -0.14539 0.00741 0.05805 -0.00006 156 4XY -0.03802 -0.03302 0.01491 -0.09654 -0.19741 157 4XZ -0.06621 0.12681 -0.14332 -0.11728 0.04739 158 4YZ -0.01207 -0.14854 -0.00690 -0.15021 -0.20450 159 15 C 1S 0.00092 0.00099 -0.00060 0.02231 0.00865 160 2S -0.06325 -0.07272 -0.00620 0.45017 -0.13914 161 2PX -0.02147 0.03838 -0.06502 0.04118 0.10356 162 2PY 0.06521 0.02140 0.06604 0.15559 -0.12405 163 2PZ 0.04853 -0.01929 0.02301 0.05156 0.06882 164 3S 0.27566 -0.14992 0.12146 -1.31016 -0.14996 165 3PX 0.18370 0.20303 0.21542 0.07890 -0.24049 166 3PY -0.20883 -0.34740 0.24324 0.17002 0.18008 167 3PZ 0.03146 0.25749 -0.17309 -0.13914 -0.15977 168 4XX 0.04012 -0.09766 0.18914 0.25819 -0.00270 169 4YY -0.10693 -0.03203 -0.08126 -0.40755 -0.00078 170 4ZZ 0.08226 0.07964 -0.04358 0.09307 -0.03639 171 4XY 0.05065 0.01388 0.29713 0.13362 -0.06828 172 4XZ -0.01520 0.25172 -0.00988 0.11340 0.09564 173 4YZ 0.07462 0.04774 -0.10496 -0.15528 -0.06221 174 16 H 1S 0.12251 0.25427 0.17413 0.12602 -0.08060 175 2S 0.12983 -0.00125 -0.06350 -0.03125 -0.07923 176 17 H 1S -0.09184 0.22306 -0.12124 0.12693 -0.08430 177 2S 0.01249 -0.03389 -0.02079 0.28848 0.07805 178 18 H 1S -0.00550 -0.01078 0.16509 -0.51580 0.04031 179 2S 0.15304 -0.14772 0.07210 -0.05849 0.06028 180 19 H 1S -0.10170 0.10190 0.07366 -0.19667 0.17310 181 2S -0.07162 0.01784 -0.02604 -0.03627 0.02183 182 20 H 1S 0.10413 0.10304 0.07298 0.19750 0.17451 183 2S 0.07026 0.01832 -0.02629 0.03613 0.02122 184 21 H 1S 0.00917 -0.00864 0.16349 0.51596 0.04444 185 2S -0.14894 -0.14797 0.07163 0.05853 0.06136 186 22 H 1S -0.12488 0.25339 0.17322 -0.12573 -0.08086 187 2S -0.13258 -0.00195 -0.06398 0.03170 -0.07968 188 23 H 1S 0.08913 0.22425 -0.12195 -0.12751 -0.08396 189 2S -0.01392 -0.03385 -0.02141 -0.28884 0.07744 141 142 143 144 145 V V V V V Eigenvalues -- 1.97837 1.98103 2.00055 2.01937 2.04156 1 1 C 1S -0.00005 0.00013 0.03156 -0.02231 -0.03149 2 2S -0.00055 0.00031 0.08936 0.02849 -0.02711 3 2PX 0.00022 0.00001 0.09466 -0.04566 -0.12536 4 2PY 0.29507 -0.17721 -0.00042 0.00035 0.00028 5 2PZ 0.00054 0.00026 0.03837 -0.15601 -0.01721 6 3S 0.00049 -0.00330 -0.97429 0.81970 0.86691 7 3PX 0.00034 -0.00263 0.03296 0.54409 -0.39768 8 3PY -0.16794 0.13906 0.00013 0.00012 -0.00041 9 3PZ -0.00138 0.00272 0.15119 -0.47398 0.46197 10 4XX 0.00112 -0.00184 -0.04333 0.31223 -0.24909 11 4YY -0.00252 0.00191 0.15815 -0.06834 -0.06608 12 4ZZ 0.00133 -0.00023 -0.12906 -0.19963 0.34018 13 4XY 0.39465 -0.32131 -0.00053 0.00051 0.00046 14 4XZ 0.00075 0.00025 0.11008 -0.11678 -0.35821 15 4YZ 0.41389 -0.29912 -0.00018 0.00043 -0.00024 16 2 C 1S -0.01317 -0.01672 0.00864 0.00492 0.00215 17 2S -0.43585 -0.27533 -0.04185 0.16386 0.30741 18 2PX 0.00971 0.12660 -0.12105 -0.04870 -0.03446 19 2PY 0.05020 -0.03901 0.09391 -0.20027 -0.19579 20 2PZ -0.08610 0.01974 -0.04828 0.05618 -0.01724 21 3S 1.15816 1.16047 -0.53237 -0.21119 -0.07702 22 3PX -0.05099 -0.25837 0.27888 0.15478 0.01915 23 3PY -0.20487 0.00616 -0.39428 0.09804 0.43582 24 3PZ 0.30522 0.17230 0.07191 0.09041 -0.23498 25 4XX 0.08725 0.08135 -0.09530 0.33072 0.02781 26 4YY -0.07681 0.05442 0.18147 -0.35662 -0.29903 27 4ZZ -0.00934 -0.07460 -0.14863 0.05714 0.28443 28 4XY -0.12972 -0.00584 0.07292 0.12419 -0.02172 29 4XZ 0.08321 -0.09530 0.23321 0.06562 0.17939 30 4YZ 0.01860 0.02456 0.11109 0.25441 -0.18367 31 3 C 1S 0.01319 0.01667 0.00835 0.00488 0.00225 32 2S 0.43673 0.27205 -0.04631 0.16490 0.30918 33 2PX -0.00798 -0.12736 -0.12039 -0.04864 -0.03448 34 2PY 0.04858 -0.03946 -0.09395 0.20082 0.19570 35 2PZ 0.08714 -0.02065 -0.04872 0.05685 -0.01649 36 3S -1.15462 -1.15878 -0.51861 -0.20702 -0.08726 37 3PX 0.04875 0.25952 0.27603 0.15784 0.01398 38 3PY -0.20685 0.00854 0.39421 -0.09300 -0.44012 39 3PZ -0.30933 -0.16923 0.07112 0.09303 -0.23907 40 4XX -0.08996 -0.08131 -0.09452 0.32998 0.02773 41 4YY 0.08038 -0.05406 0.18171 -0.35537 -0.29986 42 4ZZ 0.00823 0.07419 -0.14962 0.05675 0.28504 43 4XY -0.12815 -0.00586 -0.07200 -0.12512 0.02079 44 4XZ -0.08670 0.09676 0.23412 0.06451 0.17919 45 4YZ 0.02098 0.02277 -0.11091 -0.25548 0.18272 46 4 H 1S -0.00080 0.00254 0.16963 -0.50499 0.10626 47 2S -0.00030 0.00125 0.13290 -0.24571 0.04485 48 5 H 1S -0.00021 -0.00050 0.21925 0.19829 -0.60080 49 2S 0.00058 -0.00069 0.00902 0.03188 -0.13667 50 6 H 1S -0.09657 -0.07547 0.16614 0.28078 -0.27899 51 2S 0.04922 -0.06971 0.21096 -0.03640 -0.09252 52 7 H 1S 0.09404 0.07690 0.16368 0.28236 -0.27924 53 2S -0.05153 0.07122 0.20965 -0.03490 -0.09375 54 8 O 1S 0.00897 -0.01991 -0.00312 0.02235 0.00277 55 2S -0.28527 -0.07118 -0.39914 0.05217 0.17453 56 2PX -0.11967 0.16805 0.06303 0.24724 0.05487 57 2PY -0.16541 0.14695 -0.06947 0.00246 0.03497 58 2PZ -0.14310 0.09030 0.01824 0.08241 0.12276 59 3S 0.50150 0.48260 0.83337 -0.45973 -0.37922 60 3PX 0.01899 -0.37021 -0.07030 -0.42583 -0.07692 61 3PY 0.19444 -0.08672 0.17956 -0.20425 -0.08742 62 3PZ 0.14493 -0.15501 0.01041 -0.01418 -0.29360 63 4XX -0.05319 0.08569 0.01649 -0.09470 0.10396 64 4YY -0.00429 -0.19267 -0.13253 -0.01382 0.09080 65 4ZZ -0.03987 0.03296 -0.04865 0.18419 -0.14726 66 4XY 0.19194 -0.03748 0.06205 -0.26797 0.02641 67 4XZ 0.03940 -0.11280 0.08654 0.02815 -0.01758 68 4YZ 0.14863 -0.09489 0.06405 0.06571 -0.22736 69 9 O 1S -0.00919 0.01997 -0.00314 0.02231 0.00287 70 2S 0.28823 0.06915 -0.40030 0.05163 0.17582 71 2PX 0.11778 -0.16856 0.06289 0.24745 0.05515 72 2PY -0.16678 0.14789 0.06932 -0.00220 -0.03547 73 2PZ 0.14093 -0.08919 0.01784 0.08272 0.12261 74 3S -0.50315 -0.48035 0.83610 -0.45722 -0.38493 75 3PX -0.01700 0.37288 -0.07134 -0.42622 -0.07627 76 3PY 0.19427 -0.08779 -0.17937 0.20257 0.08927 77 3PZ -0.14116 0.15267 0.01010 -0.01437 -0.29242 78 4XX 0.05337 -0.08484 0.01650 -0.09522 0.10473 79 4YY 0.00478 0.19259 -0.13335 -0.01267 0.09051 80 4ZZ 0.04007 -0.03455 -0.04826 0.18338 -0.14683 81 4XY 0.19221 -0.04005 -0.06359 0.26939 -0.02622 82 4XZ -0.04134 0.11460 0.08626 0.02852 -0.01758 83 4YZ 0.14757 -0.09302 -0.06460 -0.06526 0.22781 84 10 C 1S -0.01806 -0.02094 0.01886 -0.00584 0.00656 85 2S 0.03384 0.17910 0.09971 -0.02023 -0.13172 86 2PX -0.02031 -0.00563 0.00937 -0.03795 0.01751 87 2PY -0.03296 -0.02562 0.06337 -0.02093 0.02116 88 2PZ -0.08507 -0.14556 0.05804 -0.00241 0.07446 89 3S 0.33491 0.09077 -0.61376 0.16396 -0.07726 90 3PX -0.13065 -0.39352 0.03583 -0.06249 0.12521 91 3PY 0.28552 0.07815 -0.01354 0.01518 -0.08652 92 3PZ 0.17492 0.39976 0.17038 -0.07381 0.00256 93 4XX -0.01389 0.06628 -0.03433 0.02159 -0.05642 94 4YY 0.04820 0.06999 -0.00861 -0.03784 0.05046 95 4ZZ -0.04225 -0.16774 0.07113 0.01559 0.03207 96 4XY -0.18319 -0.21524 0.05325 0.10272 -0.03646 97 4XZ -0.09252 -0.20539 0.01279 -0.03231 0.00593 98 4YZ -0.08344 0.01058 0.10377 -0.04283 0.13138 99 11 C 1S 0.01803 0.02123 0.01865 -0.00577 0.00653 100 2S -0.03374 -0.17861 0.10271 -0.02201 -0.13017 101 2PX 0.01990 0.00619 0.00899 -0.03794 0.01760 102 2PY -0.03459 -0.02604 -0.06317 0.02084 -0.02112 103 2PZ 0.08593 0.14592 0.05595 -0.00125 0.07355 104 3S -0.33490 -0.09729 -0.61324 0.16360 -0.07766 105 3PX 0.13359 0.39291 0.03312 -0.05912 0.12202 106 3PY 0.28825 0.07700 0.01250 -0.01465 0.08601 107 3PZ -0.17619 -0.39904 0.17530 -0.07660 0.00499 108 4XX 0.01347 -0.06966 -0.03326 0.02137 -0.05615 109 4YY -0.05051 -0.06850 -0.00726 -0.03836 0.05110 110 4ZZ 0.04514 0.16979 0.06830 0.01653 0.03103 111 4XY -0.18298 -0.21540 -0.05068 -0.10408 0.03744 112 4XZ 0.09310 0.20678 0.01026 -0.03143 0.00542 113 4YZ -0.08561 0.00879 -0.10414 0.04291 -0.13132 114 12 C 1S 0.02236 0.02601 -0.01462 -0.00216 -0.00018 115 2S 0.23926 0.15915 -0.71266 0.00361 -0.31254 116 2PX 0.03131 -0.00218 0.05473 0.04531 -0.01644 117 2PY -0.03973 0.00893 0.15596 0.01478 0.08939 118 2PZ -0.06627 -0.13115 0.08356 0.04300 -0.02892 119 3S -0.70706 -0.76841 1.45274 -0.11472 0.58077 120 3PX -0.14977 -0.12475 -0.01407 -0.00539 -0.12245 121 3PY -0.18152 0.01681 -0.63391 0.17801 -0.64051 122 3PZ 0.23197 0.47996 -0.13032 -0.17710 0.01526 123 4XX -0.02436 -0.15988 0.02199 -0.03490 0.00199 124 4YY -0.19642 -0.07405 -0.15571 0.05889 -0.06994 125 4ZZ 0.19990 0.23678 0.14080 -0.05389 0.11609 126 4XY -0.03747 0.02574 0.10320 -0.07692 -0.00371 127 4XZ 0.01752 0.02132 0.03515 0.07351 -0.00908 128 4YZ -0.14563 -0.26708 0.05235 0.06592 0.00956 129 13 C 1S -0.00027 -0.00208 0.01314 -0.00285 0.01244 130 2S 0.16806 0.20995 0.04503 -0.05958 0.08182 131 2PX 0.04683 0.07254 -0.00787 -0.02277 0.00553 132 2PY -0.10111 -0.07580 -0.11639 -0.01919 -0.06547 133 2PZ 0.04765 0.07121 0.04985 0.02887 0.03858 134 3S -0.34462 -0.16346 -0.65300 0.05801 -0.44980 135 3PX 0.01886 0.05771 -0.13728 0.11068 -0.18026 136 3PY 0.37259 0.35609 0.04907 -0.05009 0.10140 137 3PZ -0.00068 0.00163 -0.09268 0.07876 -0.20192 138 4XX -0.05047 -0.02144 0.08320 0.06097 0.03495 139 4YY 0.05753 0.07497 -0.10762 -0.08410 -0.02132 140 4ZZ -0.01062 -0.04678 0.05144 0.04543 0.01110 141 4XY 0.11133 0.11772 0.24243 0.02827 0.08002 142 4XZ -0.10064 -0.07892 -0.08548 0.00264 -0.14077 143 4YZ 0.01940 -0.04982 0.32327 0.08052 0.12347 144 14 C 1S 0.00029 0.00209 0.01314 -0.00287 0.01248 145 2S -0.16711 -0.20984 0.04939 -0.06178 0.08336 146 2PX -0.04669 -0.07259 -0.00641 -0.02325 0.00586 147 2PY -0.09889 -0.07492 0.11757 0.01864 0.06568 148 2PZ -0.04733 -0.07098 0.05124 0.02836 0.03897 149 3S 0.33991 0.16302 -0.66098 0.06535 -0.45608 150 3PX -0.01746 -0.05709 -0.13838 0.11275 -0.18188 151 3PY 0.37049 0.35484 -0.05545 0.05360 -0.10294 152 3PZ 0.00255 -0.00163 -0.09499 0.08183 -0.20418 153 4XX 0.05330 0.02252 0.08270 0.06086 0.03509 154 4YY -0.06059 -0.07564 -0.10514 -0.08443 -0.02059 155 4ZZ 0.01048 0.04622 0.04949 0.04599 0.01020 156 4XY 0.10618 0.11629 -0.24388 -0.02780 -0.08035 157 4XZ 0.10201 0.07919 -0.08735 0.00293 -0.14135 158 4YZ 0.01351 -0.05197 -0.32308 -0.08095 -0.12316 159 15 C 1S -0.02217 -0.02595 -0.01427 -0.00225 -0.00015 160 2S -0.24599 -0.16304 -0.71116 0.00381 -0.31325 161 2PX -0.02921 0.00240 0.05426 0.04532 -0.01672 162 2PY -0.04328 0.00761 -0.15641 -0.01462 -0.08959 163 2PZ 0.06732 0.13076 0.08158 0.04385 -0.02957 164 3S 0.71035 0.77344 1.44507 -0.11515 0.58229 165 3PX 0.14523 0.12458 -0.01451 -0.00382 -0.12348 166 3PY -0.17568 0.01935 0.63602 -0.18103 0.64315 167 3PZ -0.23337 -0.47716 -0.12326 -0.17993 0.01758 168 4XX 0.02323 0.15878 0.02072 -0.03420 0.00171 169 4YY 0.19603 0.07394 -0.15668 0.05948 -0.07053 170 4ZZ -0.19918 -0.23559 0.14327 -0.05536 0.11706 171 4XY -0.04065 0.02368 -0.10268 0.07687 0.00350 172 4XZ -0.01553 -0.02091 0.03518 0.07351 -0.00918 173 4YZ -0.14523 -0.26576 -0.04940 -0.06723 -0.00878 174 16 H 1S -0.00143 0.01330 0.10630 0.03116 0.01843 175 2S -0.01172 0.11487 0.02913 0.04810 -0.10406 176 17 H 1S 0.08651 0.17016 0.05661 -0.08929 0.07346 177 2S 0.02199 0.12249 0.03597 0.02560 0.02116 178 18 H 1S 0.26726 0.11548 0.07192 -0.05673 0.14369 179 2S 0.08953 0.06323 0.06673 -0.07612 0.16242 180 19 H 1S 0.09787 0.05925 0.30227 0.06097 0.12990 181 2S -0.06153 -0.04459 -0.07861 0.02687 -0.10646 182 20 H 1S -0.09338 -0.05791 0.30315 0.06082 0.13018 183 2S 0.06129 0.04392 -0.07996 0.02808 -0.10708 184 21 H 1S -0.26630 -0.11519 0.07395 -0.05778 0.14446 185 2S -0.08834 -0.06330 0.06789 -0.07717 0.16318 186 22 H 1S 0.00110 -0.01149 0.10603 0.03075 0.01869 187 2S 0.01081 -0.11398 0.02966 0.04742 -0.10300 188 23 H 1S -0.08573 -0.16769 0.05807 -0.09013 0.07406 189 2S -0.02076 -0.12278 0.03686 0.02455 0.02216 146 147 148 149 150 V V V V V Eigenvalues -- 2.08888 2.12024 2.14080 2.16026 2.23008 1 1 C 1S 0.00182 -0.00002 -0.00349 -0.02379 0.00004 2 2S -0.06296 0.00020 0.11982 -0.54494 0.00058 3 2PX 0.01962 -0.00025 -0.08075 0.08792 -0.00004 4 2PY 0.00009 0.09738 -0.00005 -0.00010 0.02682 5 2PZ 0.00600 0.00005 -0.03128 0.05951 0.00000 6 3S 0.19839 -0.00048 -0.19615 0.89064 -0.00099 7 3PX -0.36917 0.00211 0.56937 -0.79281 0.00112 8 3PY -0.00020 -0.07224 0.00048 0.00063 0.03452 9 3PZ 0.29260 -0.00216 -0.40620 -0.46945 0.00045 10 4XX -0.07065 -0.00005 0.01314 -0.36963 -0.00026 11 4YY 0.05367 0.00011 0.04611 0.32834 -0.00082 12 4ZZ 0.04962 -0.00018 -0.10239 0.04534 0.00109 13 4XY -0.00003 0.05180 -0.00030 -0.00084 -0.49474 14 4XZ -0.07224 0.00069 0.17853 0.59137 -0.00143 15 4YZ 0.00003 0.11395 -0.00010 0.00025 0.43055 16 2 C 1S 0.00258 -0.00058 0.00356 0.02928 -0.00936 17 2S 0.02874 -0.33185 0.22570 0.49971 -0.01391 18 2PX -0.07155 0.14995 -0.01884 0.01350 0.02876 19 2PY 0.00550 0.00711 -0.11539 -0.20754 -0.06963 20 2PZ -0.04605 -0.02234 0.03339 0.07216 0.00148 21 3S -0.17849 1.23463 -0.06632 -0.52625 0.67736 22 3PX 0.23738 -0.15768 -0.08137 -0.35496 0.19416 23 3PY -0.15541 -0.12737 0.30414 0.47230 -0.42381 24 3PZ 0.20305 0.63355 -0.19967 -0.41018 0.27037 25 4XX 0.01416 0.06146 0.04968 -0.15262 -0.09910 26 4YY -0.04357 -0.01625 -0.10274 -0.22289 0.06315 27 4ZZ 0.02230 0.09843 0.03544 0.42230 0.03450 28 4XY 0.05153 -0.05842 -0.05419 -0.03102 -0.19545 29 4XZ 0.02471 -0.41859 -0.01112 -0.16768 0.07778 30 4YZ 0.04544 0.00714 -0.01937 -0.00857 0.34181 31 3 C 1S 0.00265 0.00043 0.00375 0.02936 0.00924 32 2S 0.03100 0.33165 0.22693 0.49931 0.01117 33 2PX -0.07191 -0.14962 -0.01829 0.01348 -0.02877 34 2PY -0.00536 0.00831 0.11511 0.20737 -0.07049 35 2PZ -0.04577 0.02258 0.03374 0.07249 -0.00182 36 3S -0.18695 -1.22900 -0.07518 -0.52755 -0.67386 37 3PX 0.23760 0.15515 -0.08384 -0.35690 -0.19346 38 3PY 0.15313 -0.13086 -0.30848 -0.47220 -0.42206 39 3PZ 0.19984 -0.63362 -0.20232 -0.40990 -0.26849 40 4XX 0.01350 -0.06076 0.04952 -0.15237 0.09869 41 4YY -0.04339 0.01446 -0.10290 -0.22298 -0.06352 42 4ZZ 0.02234 -0.09719 0.03611 0.42249 -0.03361 43 4XY -0.05176 -0.05811 0.05411 0.03060 -0.19483 44 4XZ 0.02504 0.41711 -0.01257 -0.16857 -0.07763 45 4YZ -0.04533 0.00697 0.01936 0.00807 0.34063 46 4 H 1S 0.11018 -0.00037 -0.08836 0.37324 -0.00032 47 2S 0.14949 -0.00112 -0.26595 0.05111 -0.00022 48 5 H 1S -0.18756 0.00120 0.31846 0.05200 -0.00033 49 2S -0.11886 0.00067 0.06776 0.04155 0.00022 50 6 H 1S 0.09728 0.04008 -0.07758 -0.13500 0.14507 51 2S 0.15468 0.04223 -0.09026 -0.18522 0.08845 52 7 H 1S 0.09727 -0.04121 -0.07781 -0.13449 -0.14430 53 2S 0.15425 -0.04381 -0.09122 -0.18534 -0.08805 54 8 O 1S 0.00835 0.00358 -0.00127 0.01023 -0.00641 55 2S 0.02643 -0.40711 -0.09683 -0.16462 -0.09666 56 2PX 0.02110 0.12321 0.01849 -0.10025 0.04286 57 2PY 0.00418 -0.11697 -0.03705 -0.13003 -0.01699 58 2PZ 0.04375 0.05892 -0.05921 -0.07396 -0.06363 59 3S -0.25741 0.82569 0.30560 0.11234 0.36330 60 3PX 0.03624 -0.33786 -0.15672 -0.05164 -0.24551 61 3PY -0.11313 0.20527 0.14609 0.09995 0.13427 62 3PZ -0.12579 -0.09313 0.17337 -0.12473 0.17445 63 4XX 0.13466 -0.00442 -0.09077 -0.21717 -0.11281 64 4YY 0.02491 -0.08758 -0.06110 0.01711 -0.00474 65 4ZZ -0.12153 -0.04321 0.11914 0.19851 0.08647 66 4XY 0.09788 0.02143 -0.15994 0.00467 -0.29773 67 4XZ 0.04801 0.06930 -0.03929 0.05655 -0.05797 68 4YZ -0.09304 0.01380 0.10178 0.01157 0.24720 69 9 O 1S 0.00840 -0.00358 -0.00119 0.01026 0.00639 70 2S 0.02754 0.40734 -0.09736 -0.16469 0.09766 71 2PX 0.02081 -0.12348 0.01899 -0.10020 -0.04277 72 2PY -0.00418 -0.11648 0.03750 0.13043 -0.01744 73 2PZ 0.04377 -0.05972 -0.05881 -0.07369 0.06382 74 3S -0.26129 -0.82616 0.30385 0.11154 -0.36533 75 3PX 0.03783 0.33806 -0.15683 -0.05163 0.24642 76 3PY 0.11372 0.20381 -0.14597 -0.09971 0.13495 77 3PZ -0.12540 0.09504 0.17307 -0.12465 -0.17419 78 4XX 0.13451 0.00258 -0.09069 -0.21677 0.11127 79 4YY 0.02532 0.08766 -0.06098 0.01711 0.00463 80 4ZZ -0.12130 0.04500 0.11896 0.19805 -0.08467 81 4XY -0.09766 0.02273 0.15986 -0.00500 -0.29756 82 4XZ 0.04812 -0.06932 -0.03820 0.05673 0.05800 83 4YZ 0.09341 0.01338 -0.10232 -0.01190 0.24749 84 10 C 1S -0.00788 -0.01014 0.01564 -0.01189 0.00444 85 2S 0.42717 -0.26174 -0.19433 -0.04685 0.11269 86 2PX -0.01441 0.00894 0.02608 -0.02383 0.03446 87 2PY 0.12072 -0.03463 -0.08253 0.03297 0.02768 88 2PZ -0.09757 0.05374 0.09507 0.00059 -0.00954 89 3S -0.16531 0.44467 -0.13213 0.23685 -0.51243 90 3PX 0.06128 -0.09032 0.57330 -0.00571 -0.04657 91 3PY -0.21699 0.15948 0.09638 -0.15109 -0.11267 92 3PZ 0.33252 -0.00133 -0.17793 0.01184 0.03822 93 4XX 0.41129 0.13989 0.15214 0.01584 -0.12138 94 4YY -0.21622 -0.07145 0.17065 -0.06524 0.01475 95 4ZZ -0.24224 -0.03024 -0.24535 0.02958 0.07177 96 4XY -0.00468 0.13747 -0.42759 0.10149 -0.10124 97 4XZ 0.03409 0.05611 0.17007 -0.01717 0.12094 98 4YZ -0.15226 -0.13863 0.07821 0.04761 0.00643 99 11 C 1S -0.00780 0.01016 0.01550 -0.01203 -0.00442 100 2S 0.42855 0.25988 -0.19582 -0.04788 -0.11211 101 2PX -0.01454 -0.00899 0.02604 -0.02387 -0.03452 102 2PY -0.12046 -0.03383 0.08272 -0.03277 0.02766 103 2PZ -0.09817 -0.05367 0.09468 0.00029 0.00924 104 3S -0.16636 -0.44157 -0.12163 0.24313 0.51233 105 3PX 0.06239 0.09249 0.57156 -0.00675 0.04549 106 3PY 0.21714 0.15888 -0.09864 0.14924 -0.11256 107 3PZ 0.33229 -0.00104 -0.17823 0.01107 -0.03801 108 4XX 0.41134 -0.14060 0.15340 0.01619 0.12083 109 4YY -0.21666 0.07287 0.17024 -0.06511 -0.01455 110 4ZZ -0.24188 0.02977 -0.24596 0.02917 -0.07151 111 4XY 0.00365 0.13910 0.42552 -0.10138 -0.10190 112 4XZ 0.03527 -0.05509 0.17204 -0.01733 -0.12132 113 4YZ 0.15260 -0.13893 -0.07654 -0.04705 0.00678 114 12 C 1S -0.00627 0.00580 -0.00612 0.00601 -0.00031 115 2S -0.02615 0.18723 0.03035 -0.12963 0.16943 116 2PX 0.11337 0.10421 0.02679 -0.00502 -0.01182 117 2PY -0.01578 0.04334 -0.03326 0.07818 -0.03850 118 2PZ 0.21744 0.01081 0.02868 -0.00438 0.02015 119 3S -0.13764 -0.69942 0.19814 -0.01031 -0.26342 120 3PX 0.16396 -0.42229 -0.44236 0.05191 0.04393 121 3PY 0.18696 0.14923 -0.35277 -0.25268 0.29933 122 3PZ -0.09333 0.07018 0.07440 -0.06469 -0.18437 123 4XX 0.19681 -0.22869 0.08187 0.02980 -0.14342 124 4YY -0.02401 0.09679 -0.17585 0.06565 0.14395 125 4ZZ -0.20279 0.06160 0.12620 -0.07173 -0.00901 126 4XY -0.04160 0.27353 0.16122 -0.11543 -0.06942 127 4XZ 0.10210 0.19459 -0.08363 0.06145 -0.02288 128 4YZ 0.09047 0.06831 -0.09333 0.05984 0.00252 129 13 C 1S -0.02425 -0.00770 0.00688 0.00307 0.00492 130 2S -0.50815 -0.37266 -0.10833 0.03814 -0.03641 131 2PX -0.05228 -0.14156 -0.00744 0.00368 0.00809 132 2PY 0.16453 0.05297 0.06220 -0.02744 0.07294 133 2PZ -0.06284 -0.11554 -0.02133 0.00773 0.03309 134 3S 0.61832 0.94973 -0.34373 -0.08646 0.28985 135 3PX 0.36287 0.37357 -0.04354 -0.05055 -0.09178 136 3PY -0.22865 -0.32736 -0.19331 0.08862 -0.22261 137 3PZ 0.37113 0.32244 -0.14313 0.00248 0.13544 138 4XX -0.07810 -0.04169 0.05197 -0.01312 -0.09878 139 4YY 0.24047 -0.11380 0.18244 -0.03664 -0.03324 140 4ZZ -0.22858 0.11316 -0.25449 0.06653 0.18323 141 4XY 0.17235 0.08354 0.04889 0.05158 0.09631 142 4XZ 0.21422 0.18849 -0.15506 0.01363 -0.06029 143 4YZ 0.07735 -0.08084 -0.00108 0.06111 -0.18912 144 14 C 1S -0.02415 0.00763 0.00697 0.00308 -0.00496 145 2S -0.50669 0.37165 -0.10837 0.03787 0.03623 146 2PX -0.05213 0.14154 -0.00839 0.00335 -0.00803 147 2PY -0.16458 0.05227 -0.06222 0.02736 0.07326 148 2PZ -0.06289 0.11542 -0.02189 0.00752 -0.03319 149 3S 0.60853 -0.94680 -0.35536 -0.09021 -0.28806 150 3PX 0.35935 -0.37198 -0.04632 -0.05209 0.09264 151 3PY 0.22471 -0.32633 0.19060 -0.08948 -0.22307 152 3PZ 0.36775 -0.32228 -0.14812 0.00064 -0.13563 153 4XX -0.07856 0.04241 0.05262 -0.01373 0.10016 154 4YY 0.24087 0.11430 0.18191 -0.03662 0.03292 155 4ZZ -0.22852 -0.11460 -0.25514 0.06695 -0.18422 156 4XY -0.17167 0.08384 -0.04917 -0.05193 0.09606 157 4XZ 0.21364 -0.18760 -0.15428 0.01386 0.06102 158 4YZ -0.07704 -0.07989 0.00226 -0.06106 -0.18811 159 15 C 1S -0.00638 -0.00551 -0.00635 0.00595 0.00037 160 2S -0.02842 -0.18431 0.02704 -0.13074 -0.16825 161 2PX 0.11277 -0.10367 0.02682 -0.00507 0.01186 162 2PY 0.01508 0.04342 0.03250 -0.07850 -0.03852 163 2PZ 0.21715 -0.01092 0.02864 -0.00469 -0.02013 164 3S -0.12967 0.68844 0.21072 -0.00564 0.26022 165 3PX 0.16429 0.41868 -0.44557 0.05044 -0.04411 166 3PY -0.18266 0.14755 0.36124 0.25599 0.29812 167 3PZ -0.09405 -0.06857 0.07619 -0.06362 0.18546 168 4XX 0.19764 0.22921 0.08115 0.02929 0.14408 169 4YY -0.02400 -0.09785 -0.17655 0.06556 -0.14420 170 4ZZ -0.20331 -0.06094 0.12753 -0.07126 0.00827 171 4XY 0.04173 0.27261 -0.16350 0.11456 -0.07032 172 4XZ 0.10165 -0.19380 -0.08311 0.06201 0.02314 173 4YZ -0.09038 0.06909 0.09268 -0.05955 0.00289 174 16 H 1S -0.21102 -0.04570 -0.40530 0.05369 0.05645 175 2S -0.06024 -0.05265 0.02652 -0.15343 0.00834 176 17 H 1S -0.10238 0.12245 0.36315 -0.08108 -0.12663 177 2S -0.02370 -0.01761 0.17069 -0.01639 0.05165 178 18 H 1S 0.01136 -0.04406 0.16759 0.02325 -0.12657 179 2S -0.10670 0.06200 0.14903 0.08946 -0.03826 180 19 H 1S 0.09205 -0.09776 0.14154 0.02373 -0.04734 181 2S 0.12268 0.14773 -0.03518 -0.01525 0.05394 182 20 H 1S 0.09173 0.09743 0.14100 0.02327 0.04673 183 2S 0.12138 -0.14730 -0.03659 -0.01569 -0.05376 184 21 H 1S 0.01170 0.04532 0.16829 0.02357 0.12667 185 2S -0.10605 -0.06145 0.15095 0.09025 0.03839 186 22 H 1S -0.21131 0.04468 -0.40595 0.05312 -0.05559 187 2S -0.06040 0.05260 0.02618 -0.15316 -0.00802 188 23 H 1S -0.10288 -0.12075 0.36430 -0.08036 0.12605 189 2S -0.02415 0.01811 0.17114 -0.01628 -0.05209 151 152 153 154 155 V V V V V Eigenvalues -- 2.25487 2.26204 2.27984 2.29195 2.30956 1 1 C 1S -0.00307 0.00000 -0.01734 -0.00010 0.00003 2 2S -0.02643 0.00008 -0.22522 -0.00095 0.00267 3 2PX -0.01469 0.00008 -0.00265 -0.00017 -0.00071 4 2PY -0.00033 -0.02986 0.00002 0.02850 -0.00318 5 2PZ -0.00715 0.00002 -0.00542 -0.00011 -0.00045 6 3S 0.14839 -0.00085 0.59249 0.00333 -0.00305 7 3PX -0.09946 0.00130 -0.38700 -0.00180 0.00345 8 3PY 0.00002 0.00448 0.00074 -0.05826 -0.00055 9 3PZ 0.03661 -0.00132 -0.23905 -0.00149 0.00015 10 4XX 0.05860 -0.00113 0.22117 0.00149 -0.00225 11 4YY 0.02490 -0.00024 0.17275 0.00089 -0.00095 12 4ZZ -0.08620 0.00136 -0.39387 -0.00245 0.00277 13 4XY -0.00233 -0.12302 -0.00015 -0.12016 0.18005 14 4XZ 0.07845 -0.00052 0.33348 0.00179 -0.00099 15 4YZ 0.00237 0.11205 -0.00030 0.20560 -0.11478 16 2 C 1S 0.00935 0.00578 0.01440 0.00441 0.03579 17 2S 0.06517 0.06714 0.40956 0.33533 0.81657 18 2PX 0.03260 -0.02076 0.01594 0.05092 0.11573 19 2PY 0.01042 -0.02247 -0.15958 0.00136 0.05882 20 2PZ 0.00205 -0.04080 0.03441 0.10901 0.22833 21 3S -0.26250 -0.57826 -0.41719 -0.88719 -3.33390 22 3PX -0.02449 0.12361 -0.07761 -0.32865 -0.96654 23 3PY -0.09901 0.24580 0.22776 0.65750 1.54250 24 3PZ -0.16999 -0.03204 -0.39822 -0.37953 -1.83576 25 4XX 0.08543 -0.02664 0.33141 -0.16980 -0.15150 26 4YY 0.02664 0.01374 -0.20842 0.01779 -0.02461 27 4ZZ -0.10202 -0.01159 -0.15113 0.10756 0.07934 28 4XY 0.03364 -0.03416 0.04774 -0.01901 0.00147 29 4XZ 0.00547 0.14635 -0.16050 -0.20662 -0.20301 30 4YZ -0.08817 0.07338 -0.14631 0.02015 -0.06521 31 3 C 1S 0.00898 -0.00594 0.01454 -0.00433 -0.03600 32 2S 0.06028 -0.06687 0.41582 -0.32979 -0.81898 33 2PX 0.03240 0.01988 0.01653 -0.05075 -0.11573 34 2PY -0.01101 -0.02151 0.15936 0.00353 0.05802 35 2PZ 0.00233 0.04084 0.03642 -0.10851 -0.22805 36 3S -0.23352 0.58309 -0.43844 0.88275 3.33885 37 3PX -0.02465 -0.12271 -0.08449 0.32819 0.96969 38 3PY 0.11172 0.24105 -0.24035 0.65389 1.54066 39 3PZ -0.16201 0.03562 -0.40633 0.37636 1.84303 40 4XX 0.08684 0.02478 0.32859 0.17417 0.14767 41 4YY 0.02573 -0.01534 -0.20885 -0.02100 0.02589 42 4ZZ -0.10190 0.01465 -0.14879 -0.10943 -0.07683 43 4XY -0.03523 -0.03284 -0.04769 -0.02014 0.00087 44 4XZ 0.00265 -0.14639 -0.16337 0.20475 0.20576 45 4YZ 0.09122 0.07100 0.14693 0.02236 -0.06629 46 4 H 1S 0.00462 0.00010 -0.01877 -0.00031 0.00046 47 2S 0.02721 -0.00069 0.07718 0.00031 -0.00146 48 5 H 1S 0.04267 -0.00034 0.21641 0.00156 -0.00118 49 2S -0.10815 0.00149 -0.07883 -0.00050 0.00109 50 6 H 1S -0.00894 0.01754 -0.00047 -0.06395 -0.22750 51 2S -0.01806 0.05195 -0.15163 -0.23202 -0.60768 52 7 H 1S -0.00914 -0.01743 -0.00191 0.06365 0.22698 53 2S -0.01699 -0.05184 -0.15547 0.23068 0.60972 54 8 O 1S -0.00067 -0.00377 0.01167 0.01394 0.02470 55 2S -0.02016 0.11123 -0.11378 -0.16192 0.08666 56 2PX -0.01426 -0.03698 0.00148 0.11131 0.07218 57 2PY -0.00713 0.03279 -0.05136 -0.05872 -0.06692 58 2PZ 0.00944 -0.02433 -0.05073 0.03569 0.09278 59 3S 0.10850 -0.14997 0.08034 -0.08773 -1.26952 60 3PX -0.04618 0.03958 -0.20840 -0.15823 0.32751 61 3PY -0.01817 -0.08039 -0.01980 -0.01655 -0.15907 62 3PZ -0.04836 0.03988 0.01833 0.01384 -0.02113 63 4XX 0.15497 -0.05992 0.44432 0.03286 0.07359 64 4YY -0.03033 0.00547 -0.04888 -0.04284 0.07275 65 4ZZ -0.13661 0.06660 -0.35862 0.02336 -0.06110 66 4XY 0.02844 -0.06747 0.10068 -0.10994 0.03836 67 4XZ -0.03520 -0.02308 -0.14051 0.11747 0.32545 68 4YZ 0.01415 0.07511 -0.01383 0.13110 -0.08622 69 9 O 1S -0.00068 0.00387 0.01192 -0.01377 -0.02465 70 2S -0.02301 -0.11104 -0.11526 0.16083 -0.08381 71 2PX -0.01381 0.03761 0.00308 -0.11116 -0.07182 72 2PY 0.00762 0.03272 0.05229 -0.05806 -0.06735 73 2PZ 0.00983 0.02384 -0.04996 -0.03641 -0.09252 74 3S 0.11667 0.14672 0.07551 0.08766 1.26299 75 3PX -0.04765 -0.03946 -0.20953 0.15550 -0.32572 76 3PY 0.01569 -0.08072 0.02083 -0.01589 -0.15737 77 3PZ -0.04978 -0.03812 0.01852 -0.01324 0.02245 78 4XX 0.15690 0.05629 0.44536 -0.02705 -0.07831 79 4YY -0.03060 -0.00503 -0.04912 0.04186 -0.07278 80 4ZZ -0.13897 -0.06277 -0.35903 -0.02760 0.06652 81 4XY -0.03105 -0.06632 -0.09944 -0.11095 0.04161 82 4XZ -0.03596 0.02347 -0.13914 -0.11976 -0.32475 83 4YZ -0.01122 0.07511 0.01327 0.13136 -0.08788 84 10 C 1S -0.00969 -0.04500 -0.00304 0.00475 0.00348 85 2S -0.01896 -0.23783 -0.13893 0.32376 0.39231 86 2PX 0.04374 -0.03044 -0.02844 0.03906 0.02843 87 2PY -0.02290 0.00305 0.01228 0.05437 0.02624 88 2PZ -0.01173 -0.12341 0.05926 -0.04355 -0.13836 89 3S 0.11431 2.46295 0.15730 -0.94970 -0.09810 90 3PX -0.01104 -0.42774 0.13333 -0.40156 -0.46686 91 3PY 0.03995 0.59307 -0.02730 -0.00719 -0.10950 92 3PZ -0.14271 -0.41038 -0.04152 0.34827 -0.10822 93 4XX 0.18456 0.12336 -0.03063 -0.22188 -0.14608 94 4YY -0.02327 0.09693 -0.04837 0.13035 0.09452 95 4ZZ -0.18838 -0.22541 0.11132 0.00642 -0.02514 96 4XY -0.12052 0.41919 -0.00456 -0.10475 0.03328 97 4XZ 0.46016 0.17867 -0.21504 -0.02089 0.21664 98 4YZ 0.09952 -0.11382 -0.04559 -0.03173 -0.12526 99 11 C 1S -0.00835 0.04535 -0.00309 -0.00478 -0.00368 100 2S -0.01341 0.23800 -0.13500 -0.32505 -0.38724 101 2PX 0.04438 0.02943 -0.02785 -0.03958 -0.02873 102 2PY 0.02316 0.00185 -0.01321 0.05389 0.02403 103 2PZ -0.00743 0.12445 0.05823 0.04443 0.13802 104 3S 0.04214 -2.46681 0.15119 0.95110 0.09710 105 3PX 0.00480 0.42937 0.12493 0.40446 0.46934 106 3PY -0.02367 0.59309 0.02569 -0.00619 -0.10945 107 3PZ -0.12944 0.41594 -0.03772 -0.34841 0.10631 108 4XX 0.18127 -0.12670 -0.03326 0.22097 0.14680 109 4YY -0.02621 -0.09653 -0.04619 -0.13126 -0.09992 110 4ZZ -0.18164 0.22948 0.11055 -0.00421 0.02830 111 4XY 0.13183 0.41758 0.00510 -0.10443 0.03750 112 4XZ 0.45461 -0.19223 -0.21461 0.01642 -0.21931 113 4YZ -0.10280 -0.11077 0.04507 -0.03097 -0.12290 114 12 C 1S -0.00613 -0.02998 -0.00756 0.00578 -0.01765 115 2S -0.16852 -0.63147 -0.02558 0.15010 -0.20908 116 2PX -0.03054 -0.06820 0.00043 0.06048 -0.14193 117 2PY 0.01616 0.11275 -0.00646 0.00774 -0.01647 118 2PZ -0.04491 -0.04466 -0.00876 0.01438 -0.14918 119 3S 0.48251 2.75040 0.12067 -1.10742 1.60319 120 3PX 0.18437 -0.54157 0.00577 -0.18790 0.05239 121 3PY 0.12575 -1.83248 -0.18279 0.50752 -0.86845 122 3PZ -0.23227 0.43263 -0.01647 0.01518 0.24979 123 4XX -0.18948 0.06483 -0.12367 0.13109 -0.10244 124 4YY 0.33205 -0.21766 -0.07600 -0.03836 0.09346 125 4ZZ -0.11596 0.24877 0.19592 -0.14302 0.09442 126 4XY -0.27133 0.29889 0.03508 0.05716 -0.13876 127 4XZ 0.10433 -0.21010 -0.09796 0.04801 -0.20536 128 4YZ 0.11738 -0.15110 0.08499 -0.22339 -0.11601 129 13 C 1S 0.00569 0.02232 0.00033 -0.01264 0.02749 130 2S 0.30100 0.28418 -0.03720 -0.17138 0.53961 131 2PX 0.06216 -0.02208 -0.01871 0.03294 0.11207 132 2PY -0.06884 0.02521 0.03809 -0.04587 0.05353 133 2PZ 0.07993 0.02713 0.01471 -0.04467 0.11712 134 3S -0.37041 -3.01560 -0.05892 1.29159 -2.44350 135 3PX -0.24687 -0.87597 -0.07786 0.80726 -1.06924 136 3PY 0.05089 1.01060 -0.00703 -0.62520 0.85781 137 3PZ -0.05851 -1.37471 -0.04052 0.43925 -0.91410 138 4XX -0.13786 0.20914 -0.13881 0.32588 -0.16896 139 4YY -0.15732 -0.06368 0.10439 0.06557 0.04088 140 4ZZ 0.28651 -0.20775 0.01316 -0.34012 0.13107 141 4XY -0.02750 0.02016 -0.03052 -0.34261 0.02127 142 4XZ -0.10469 -0.01923 -0.02581 0.00199 -0.17814 143 4YZ 0.07988 -0.06108 0.05511 0.30758 -0.22662 144 14 C 1S 0.00498 -0.02242 0.00020 0.01258 -0.02796 145 2S 0.29123 -0.29428 -0.03901 0.16929 -0.54678 146 2PX 0.06258 0.01982 -0.01851 -0.03355 -0.11340 147 2PY 0.06936 0.02255 -0.03707 -0.04727 0.04899 148 2PZ 0.07897 -0.02958 0.01389 0.04488 -0.11583 149 3S -0.27648 3.02297 -0.04872 -1.29065 2.45778 150 3PX -0.21848 0.88230 -0.06712 -0.80814 1.07317 151 3PY -0.02037 1.01021 0.01320 -0.62313 0.85842 152 3PZ -0.01601 1.37731 -0.03723 -0.44008 0.92257 153 4XX -0.14354 -0.20718 -0.13212 -0.32975 0.15584 154 4YY -0.15569 0.07024 0.10536 -0.06275 -0.03260 155 4ZZ 0.29225 0.19939 0.00595 0.34063 -0.12787 156 4XY 0.02820 0.01951 0.03509 -0.34175 0.02225 157 4XZ -0.10386 0.02093 -0.02607 -0.00248 0.18131 158 4YZ -0.08297 -0.05980 -0.05935 0.30540 -0.23142 159 15 C 1S -0.00508 0.02999 -0.00760 -0.00585 0.01787 160 2S -0.14853 0.63499 -0.02560 -0.14979 0.21183 161 2PX -0.02812 0.06937 0.00117 -0.06008 0.14346 162 2PY -0.01270 0.11335 0.00604 0.00801 -0.01585 163 2PZ -0.04333 0.04633 -0.00813 -0.01427 0.14999 164 3S 0.39384 -2.75832 0.11252 1.10696 -1.61583 165 3PX 0.19977 0.53273 0.00127 0.18829 -0.04980 166 3PY -0.18146 -1.82557 0.18110 0.51050 -0.87559 167 3PZ -0.24654 -0.42867 -0.01392 -0.01430 -0.25204 168 4XX -0.19004 -0.05995 -0.12057 -0.13410 0.09103 169 4YY 0.33707 0.20687 -0.07786 0.03748 -0.09351 170 4ZZ -0.12344 -0.24339 0.19411 0.14684 -0.08332 171 4XY 0.28015 0.28983 -0.03698 0.05661 -0.13930 172 4XZ 0.11041 0.20645 -0.09793 -0.05062 0.19920 173 4YZ -0.12199 -0.14767 -0.08146 -0.22558 -0.12517 174 16 H 1S -0.26194 -0.06399 0.05835 0.20483 0.07031 175 2S 0.12554 0.01619 -0.17195 0.13433 0.21334 176 17 H 1S 0.27075 0.18722 -0.11776 -0.03278 -0.08371 177 2S -0.02565 0.06664 0.08181 0.08624 0.11783 178 18 H 1S -0.24217 0.22072 0.06700 -0.00532 -0.01275 179 2S -0.09388 0.41465 0.06056 -0.08639 0.17937 180 19 H 1S 0.03431 -0.08591 0.01368 0.16576 -0.11651 181 2S -0.06116 -0.44661 -0.03443 0.25757 -0.33452 182 20 H 1S 0.03706 0.08586 0.01667 -0.16527 0.11641 183 2S -0.04761 0.44799 -0.03167 -0.25793 0.33586 184 21 H 1S -0.24731 -0.21268 0.06816 0.00696 0.01403 185 2S -0.10660 -0.41168 0.06038 0.08755 -0.18245 186 22 H 1S -0.26058 0.07019 0.06131 -0.20390 -0.07276 187 2S 0.12397 -0.01970 -0.16932 -0.13699 -0.21238 188 23 H 1S 0.26539 -0.19450 -0.11791 0.03054 0.08295 189 2S -0.02831 -0.06533 0.08369 -0.08448 -0.11493 156 157 158 159 160 V V V V V Eigenvalues -- 2.31854 2.37118 2.40151 2.43437 2.44809 1 1 C 1S -0.00228 0.00003 -0.00003 -0.00006 0.00406 2 2S -0.17401 0.00027 0.00065 0.00207 -0.01204 3 2PX 0.05150 -0.00002 -0.00033 -0.00080 0.03026 4 2PY -0.00004 0.00365 0.01965 -0.01622 -0.00002 5 2PZ 0.02227 0.00014 -0.00015 -0.00056 -0.00128 6 3S 0.19907 -0.00115 0.00010 -0.00079 -0.14594 7 3PX -0.24669 0.00077 0.00069 0.00223 0.04779 8 3PY -0.00004 0.03435 -0.01721 -0.10850 0.00015 9 3PZ 0.02410 -0.00010 -0.00045 0.00041 0.23872 10 4XX 0.14736 0.00034 0.00046 0.00660 0.64467 11 4YY 0.08165 -0.00006 0.00007 0.00004 0.01959 12 4ZZ -0.19870 -0.00032 -0.00074 -0.00725 -0.64574 13 4XY 0.00256 0.06849 0.09070 0.15308 -0.00019 14 4XZ 0.06374 -0.00022 0.00026 -0.00009 -0.10478 15 4YZ -0.00137 -0.12411 -0.08202 -0.03672 0.00049 16 2 C 1S 0.00673 -0.02964 -0.01480 -0.03487 0.00280 17 2S 0.12346 -0.67525 -0.06287 -0.35655 -0.06151 18 2PX 0.00040 -0.02435 0.06266 -0.00390 -0.01795 19 2PY -0.04612 -0.04942 -0.03678 -0.07588 -0.00717 20 2PZ -0.00066 -0.14805 0.03067 -0.01418 -0.01550 21 3S -0.23813 2.73405 0.64523 1.87014 -0.02267 22 3PX -0.09089 0.45811 -0.12482 -0.26899 -0.16339 23 3PY 0.09096 -1.25715 -0.13868 -0.59231 0.04363 24 3PZ -0.17738 1.20089 0.05246 0.40822 0.02954 25 4XX 0.09355 0.22711 0.02351 -0.08891 -0.28022 26 4YY -0.05348 0.02320 0.04572 0.07865 0.03307 27 4ZZ -0.04691 -0.14153 -0.06410 0.03321 0.26970 28 4XY 0.01217 -0.07986 -0.09014 -0.17212 -0.04710 29 4XZ -0.07315 0.02376 -0.06043 -0.10262 0.02021 30 4YZ -0.05658 0.06500 0.06191 0.15466 -0.00593 31 3 C 1S 0.00569 0.02957 0.01470 0.03464 0.00268 32 2S 0.09776 0.67333 0.06298 0.35815 -0.06230 33 2PX -0.00342 0.02410 -0.06264 0.00274 -0.01800 34 2PY 0.04786 -0.04987 -0.03666 -0.07561 0.00728 35 2PZ -0.00786 0.14783 -0.03047 0.01464 -0.01503 36 3S -0.13476 -2.73122 -0.64355 -1.86842 -0.01898 37 3PX -0.06077 -0.45903 0.12485 0.26725 -0.16764 38 3PY -0.04091 -1.25488 -0.13896 -0.59240 -0.04481 39 3PZ -0.12029 -1.20207 -0.05261 -0.40897 0.02788 40 4XX 0.09896 -0.22698 -0.02302 0.08581 -0.28052 41 4YY -0.05312 -0.02304 -0.04633 -0.07996 0.03303 42 4ZZ -0.04938 0.14142 0.06390 -0.03020 0.27000 43 4XY -0.01189 -0.07925 -0.09012 -0.17152 0.04697 44 4XZ -0.06707 -0.02459 0.06030 0.10259 0.01919 45 4YZ 0.05471 0.06398 0.06168 0.15503 0.00536 46 4 H 1S -0.02670 -0.00025 -0.00035 -0.00384 -0.34727 47 2S 0.11117 -0.00015 -0.00031 0.00056 0.17202 48 5 H 1S 0.07223 0.00014 0.00045 0.00399 0.33263 49 2S -0.08977 0.00038 0.00006 -0.00194 -0.28882 50 6 H 1S -0.01545 0.15706 -0.01273 -0.00752 -0.11045 51 2S -0.04563 0.40316 -0.02585 0.00592 0.03543 52 7 H 1S -0.00790 -0.15633 0.01288 0.00646 -0.11105 53 2S -0.02629 -0.40393 0.02544 -0.00632 0.03340 54 8 O 1S -0.00030 -0.01633 -0.00066 0.01010 -0.01361 55 2S -0.08926 -0.07081 -0.09514 -0.11002 -0.05364 56 2PX -0.00491 -0.05288 0.02078 0.05417 -0.04974 57 2PY -0.02324 0.02587 -0.02709 -0.03258 -0.00408 58 2PZ -0.01092 -0.02560 0.02204 -0.01952 0.03766 59 3S 0.15990 0.84553 0.19538 0.22208 0.34025 60 3PX -0.06105 -0.13176 -0.06453 -0.21176 0.13826 61 3PY 0.04309 0.16239 0.07914 0.05660 0.15585 62 3PZ -0.04406 -0.05425 -0.06377 0.05395 -0.23230 63 4XX 0.15132 -0.03349 0.03761 0.21961 -0.18520 64 4YY 0.01214 -0.01440 0.00462 -0.03546 0.04327 65 4ZZ -0.17962 -0.02760 -0.06717 -0.15219 0.07263 66 4XY 0.08773 0.09251 0.03309 0.02897 0.24400 67 4XZ -0.02008 -0.17178 0.04454 -0.16016 0.10072 68 4YZ -0.04870 -0.10981 -0.07858 -0.03592 -0.35420 69 9 O 1S -0.00103 0.01625 0.00069 -0.01024 -0.01350 70 2S -0.09166 0.07074 0.09570 0.11070 -0.05409 71 2PX -0.00720 0.05271 -0.02075 -0.05478 -0.04928 72 2PY 0.02130 0.02574 -0.02714 -0.03296 0.00419 73 2PZ -0.01388 0.02577 -0.02203 0.02030 0.03759 74 3S 0.19814 -0.84431 -0.19683 -0.22026 0.33892 75 3PX -0.07052 0.13250 0.06455 0.21319 0.13726 76 3PY -0.04819 0.16154 0.07963 0.05638 -0.15505 77 3PZ -0.04298 0.05419 0.06407 -0.05744 -0.23206 78 4XX 0.14863 0.03284 -0.03722 -0.22067 -0.18439 79 4YY 0.01015 0.01479 -0.00470 0.03508 0.04198 80 4ZZ -0.17741 0.02753 0.06701 0.15290 0.07359 81 4XY -0.08668 0.09207 0.03302 0.02449 -0.24419 82 4XZ -0.03088 0.17254 -0.04483 0.16112 0.10031 83 4YZ 0.04690 -0.10938 -0.07836 -0.02928 0.35385 84 10 C 1S 0.00896 -0.03640 -0.01027 0.08700 0.01602 85 2S -0.13723 -0.30700 -0.04585 0.54089 0.09046 86 2PX 0.00486 -0.07048 0.01115 -0.00324 0.01847 87 2PY -0.05519 0.08793 0.06833 -0.06235 0.01360 88 2PZ 0.02025 0.08764 0.01360 0.13681 0.05323 89 3S -0.07786 0.74806 0.00555 -4.00573 -0.48889 90 3PX -0.07651 0.12513 -0.19930 0.77283 0.05763 91 3PY 0.01964 0.46723 -0.08512 -0.99847 0.08011 92 3PZ 0.12931 -0.51335 -0.12226 1.12821 0.18282 93 4XX -0.00150 -0.41729 -0.31123 0.37155 0.08882 94 4YY 0.18604 0.17467 0.11972 -0.21887 0.05293 95 4ZZ -0.13477 0.23414 0.15974 -0.14639 -0.13793 96 4XY 0.14105 0.32226 0.10998 0.11646 -0.03314 97 4XZ 0.03256 -0.05702 0.08525 0.01984 -0.14673 98 4YZ 0.06062 -0.28823 0.41427 0.15021 -0.03432 99 11 C 1S 0.00921 0.03628 0.01014 -0.08752 0.01662 100 2S -0.14759 0.30678 0.04516 -0.54445 0.09518 101 2PX 0.00401 0.07035 -0.01130 0.00212 0.01846 102 2PY 0.05666 0.08816 0.06826 -0.06113 -0.01340 103 2PZ 0.02498 -0.08797 -0.01364 -0.13818 0.05394 104 3S -0.08769 -0.74378 -0.00178 4.02101 -0.51787 105 3PX -0.05874 -0.12586 0.19986 -0.77256 0.06152 106 3PY -0.01914 0.46688 -0.08490 -0.99519 -0.07337 107 3PZ 0.13614 0.51168 0.11928 -1.14185 0.19133 108 4XX 0.00549 0.41658 0.31040 -0.37485 0.09123 109 4YY 0.18148 -0.17461 -0.12201 0.21675 0.05172 110 4ZZ -0.13444 -0.23369 -0.15664 0.15187 -0.13936 111 4XY -0.13842 0.32169 0.11071 0.11755 0.03240 112 4XZ 0.02450 0.05904 -0.08374 -0.01311 -0.14631 113 4YZ -0.06324 -0.28814 0.41437 0.14777 0.03396 114 12 C 1S -0.01319 0.00993 -0.01334 0.06027 -0.02242 115 2S -0.12088 0.49910 0.39409 1.20551 -0.07544 116 2PX -0.04539 0.06004 0.08581 -0.02548 0.00559 117 2PY 0.03133 -0.14163 -0.11445 -0.20134 -0.02958 118 2PZ -0.01971 0.05708 0.20330 -0.13448 0.04936 119 3S 0.59748 -0.60088 -0.55539 -3.66397 0.76598 120 3PX -0.12512 -0.09659 -0.11142 -0.00805 -0.11056 121 3PY -0.34840 0.77133 0.42899 1.91778 -0.20101 122 3PZ 0.11077 0.00656 0.15108 -0.47521 0.09307 123 4XX 0.39009 -0.17605 0.12057 -0.04778 -0.25132 124 4YY 0.00025 0.20312 -0.14102 -0.06072 0.21221 125 4ZZ -0.38109 -0.08544 -0.12758 -0.08221 0.04071 126 4XY 0.03201 -0.06832 0.11079 0.02196 0.08634 127 4XZ 0.18831 0.00690 0.08865 -0.24054 0.05839 128 4YZ -0.32147 -0.21452 -0.07559 0.14264 -0.09973 129 13 C 1S 0.01693 -0.00565 -0.00284 0.03260 0.01152 130 2S 0.21128 -0.04849 -0.02251 0.20587 0.07308 131 2PX 0.04405 0.07427 -0.03324 0.12637 0.00348 132 2PY -0.14693 0.04606 -0.07459 0.16043 0.02545 133 2PZ -0.05142 0.04212 -0.00976 0.08350 0.00852 134 3S -0.52288 1.15513 0.53494 0.61379 -0.43655 135 3PX -0.12364 0.29355 0.32187 0.39946 -0.15730 136 3PY 0.09906 -0.70969 -0.17012 0.16746 -0.10270 137 3PZ -0.25849 0.28109 0.36062 0.42691 -0.11117 138 4XX 0.43863 0.02141 0.22312 0.14535 -0.08023 139 4YY -0.22028 0.03252 0.03922 -0.25509 0.08872 140 4ZZ -0.16253 0.02013 -0.27699 0.13233 -0.01236 141 4XY 0.06953 -0.17712 0.44740 -0.15934 0.02647 142 4XZ -0.12544 -0.08271 -0.11224 -0.28897 -0.14842 143 4YZ -0.15693 -0.04252 -0.19915 0.12857 0.06995 144 14 C 1S 0.01621 0.00551 0.00273 -0.03308 0.01167 145 2S 0.19608 0.04828 0.02149 -0.20658 0.07512 146 2PX 0.04134 -0.07411 0.03256 -0.12559 0.00462 147 2PY 0.14766 0.04622 -0.07472 0.16127 -0.02640 148 2PZ -0.05420 -0.04203 0.00964 -0.08291 0.00924 149 3S -0.45061 -1.15126 -0.53167 -0.59767 -0.43186 150 3PX -0.09472 -0.29234 -0.32134 -0.39321 -0.15493 151 3PY -0.07359 -0.70915 -0.16976 0.16406 0.10197 152 3PZ -0.23191 -0.28052 -0.36008 -0.42244 -0.10865 153 4XX 0.44091 -0.02155 -0.22427 -0.14343 -0.07975 154 4YY -0.22221 -0.03295 -0.03908 0.25168 0.08768 155 4ZZ -0.16274 -0.01986 0.27758 -0.13106 -0.01184 156 4XY -0.06849 -0.17689 0.44869 -0.15881 -0.02461 157 4XZ -0.12023 0.08384 0.11384 0.29589 -0.15008 158 4YZ 0.15019 -0.04222 -0.19958 0.13072 -0.07062 159 15 C 1S -0.01245 -0.00967 0.01359 -0.05899 -0.02198 160 2S -0.11299 -0.49711 -0.39253 -1.20200 -0.06751 161 2PX -0.04190 -0.06023 -0.08607 0.02540 0.00560 162 2PY -0.03145 -0.14156 -0.11404 -0.20342 0.03081 163 2PZ -0.01668 -0.05738 -0.20415 0.13278 0.04830 164 3S 0.54363 0.59106 0.54711 3.62765 0.74113 165 3PX -0.12437 0.09684 0.11125 0.01178 -0.10998 166 3PY 0.31781 0.76686 0.42779 1.90872 0.18802 167 3PZ 0.10019 -0.00656 -0.15158 0.47521 0.09034 168 4XX 0.39159 0.17619 -0.12093 0.05580 -0.25193 169 4YY -0.00186 -0.20271 0.13860 0.05313 0.21181 170 4ZZ -0.38272 0.08472 0.13040 0.08260 0.04062 171 4XY -0.03559 -0.06824 0.11135 0.02595 -0.08555 172 4XZ 0.19408 -0.00725 -0.08997 0.23754 0.05638 173 4YZ 0.31633 -0.21561 -0.07818 0.13826 0.09926 174 16 H 1S 0.09974 0.23942 0.21502 0.05818 -0.02880 175 2S -0.03805 -0.08093 -0.02155 -0.20838 0.13128 176 17 H 1S -0.00961 0.12730 -0.10380 -0.23022 -0.01559 177 2S -0.08453 -0.28069 0.06036 -0.08744 0.02007 178 18 H 1S -0.02956 -0.21453 0.02873 -0.01366 -0.15599 179 2S 0.11826 -0.17157 -0.11891 -0.37043 0.05579 180 19 H 1S 0.02239 0.00462 0.18260 0.13358 0.11034 181 2S -0.05370 0.19366 0.09167 0.02105 -0.03308 182 20 H 1S 0.02481 -0.00549 -0.18380 -0.13781 0.11090 183 2S -0.04439 -0.19294 -0.09152 -0.01966 -0.03307 184 21 H 1S -0.03026 0.21479 -0.02648 0.02036 -0.15607 185 2S 0.11202 0.17070 0.11850 0.36843 0.05321 186 22 H 1S 0.09642 -0.23934 -0.21566 -0.06003 -0.02794 187 2S -0.04507 0.08103 0.02159 0.21014 0.13011 188 23 H 1S -0.00714 -0.12716 0.10429 0.23349 -0.01705 189 2S -0.08845 0.28070 -0.05959 0.08897 0.01975 161 162 163 164 165 V V V V V Eigenvalues -- 2.45144 2.48407 2.52229 2.54539 2.59890 1 1 C 1S 0.01004 -0.00005 -0.00004 -0.00006 0.07429 2 2S -0.17423 0.00002 -0.00043 0.00053 -0.43906 3 2PX 0.08380 -0.00013 -0.00003 -0.00037 0.37912 4 2PY -0.00029 -0.08055 0.00672 0.02813 -0.00018 5 2PZ 0.05886 -0.00022 -0.00004 -0.00034 0.41704 6 3S -0.06284 0.00100 0.00175 0.00172 -2.14709 7 3PX -0.11021 -0.00050 -0.00085 -0.00025 0.79031 8 3PY -0.00144 -0.05020 0.12114 0.02716 -0.00013 9 3PZ 0.03609 -0.00035 -0.00052 -0.00038 0.57008 10 4XX -0.36912 0.00013 -0.00072 -0.00028 0.10332 11 4YY 0.01287 -0.00012 0.00068 0.00045 0.02707 12 4ZZ 0.41653 -0.00011 0.00014 -0.00040 0.04195 13 4XY 0.00223 0.03663 0.16071 0.09190 0.00026 14 4XZ -0.04215 0.00036 0.00045 0.00039 -0.56712 15 4YZ -0.00109 0.00428 -0.31417 -0.17781 -0.00041 16 2 C 1S 0.00793 0.01124 -0.00396 0.01695 0.03382 17 2S -0.13113 -0.50968 -0.11147 0.54549 0.01724 18 2PX 0.03155 -0.09554 -0.00966 0.06959 -0.22958 19 2PY 0.02311 0.16247 -0.01927 -0.01105 -0.15470 20 2PZ -0.03435 -0.09447 -0.07579 0.10302 -0.09638 21 3S -0.02158 0.01878 0.83716 -1.62089 -0.72779 22 3PX 0.02001 -0.66348 0.75496 0.05628 -0.40355 23 3PY -0.08840 0.40233 -0.74095 0.67699 0.21534 24 3PZ 0.01956 0.27191 0.74640 -0.52493 -0.53967 25 4XX 0.10179 -0.29388 -0.01447 -0.30023 -0.09036 26 4YY 0.04614 -0.23435 0.00332 0.03033 0.08958 27 4ZZ -0.07544 0.62806 0.04081 0.17425 0.03643 28 4XY 0.02884 0.29770 -0.31632 -0.32448 0.04200 29 4XZ -0.03800 0.02333 0.13578 0.14584 -0.39512 30 4YZ 0.02925 -0.11647 0.23709 0.26335 -0.00527 31 3 C 1S 0.00888 -0.01127 0.00398 -0.01699 0.03367 32 2S -0.11957 0.51096 0.11202 -0.54537 0.01499 33 2PX 0.03135 0.09595 0.00987 -0.06903 -0.22957 34 2PY -0.02505 0.16262 -0.01948 -0.01119 0.15578 35 2PZ -0.03356 0.09496 0.07581 -0.10282 -0.09661 36 3S -0.07634 -0.01796 -0.83798 1.62187 -0.71790 37 3PX 0.02744 0.66281 -0.75465 -0.05492 -0.40306 38 3PY 0.07075 0.40150 -0.73969 0.67605 -0.20882 39 3PZ 0.00631 -0.27161 -0.74808 0.52691 -0.53710 40 4XX 0.10367 0.29357 0.01538 0.30068 -0.09023 41 4YY 0.04417 0.23431 -0.00421 -0.03135 0.09099 42 4ZZ -0.07638 -0.62793 -0.04112 -0.17373 0.03568 43 4XY -0.03330 0.29746 -0.31594 -0.32447 -0.04098 44 4XZ -0.03512 -0.02269 -0.13636 -0.14554 -0.39517 45 4YZ -0.02458 -0.11386 0.23688 0.26352 0.00679 46 4 H 1S 0.21977 -0.00005 0.00042 0.00005 -0.01730 47 2S -0.01296 0.00005 -0.00011 -0.00023 0.04494 48 5 H 1S -0.23301 0.00000 -0.00050 -0.00003 0.09796 49 2S 0.09435 -0.00005 0.00031 -0.00014 0.06389 50 6 H 1S 0.05357 -0.23495 0.20508 -0.01218 0.01946 51 2S 0.02956 -0.00310 0.36665 -0.13923 -0.19997 52 7 H 1S 0.05354 0.23365 -0.20438 0.01241 0.01939 53 2S 0.02864 0.00331 -0.36723 0.13934 -0.19862 54 8 O 1S 0.00151 0.00301 -0.02140 0.00525 -0.06146 55 2S -0.08252 0.21735 -0.01852 -0.11365 -0.92393 56 2PX 0.02126 0.00664 -0.06432 0.05071 -0.01502 57 2PY -0.01452 0.08682 0.00859 -0.02701 -0.08646 58 2PZ -0.02237 -0.05666 0.02609 0.01071 -0.02248 59 3S 0.11907 -0.43994 0.63041 -0.06818 3.05712 60 3PX -0.05408 -0.10932 0.04493 -0.01796 -0.25844 61 3PY 0.05214 -0.32777 0.19711 0.05628 1.28060 62 3PZ 0.09598 0.24632 -0.10311 0.03751 -0.01199 63 4XX 0.02772 0.38488 0.11916 0.26137 -0.22166 64 4YY 0.04268 -0.12871 0.07781 0.08041 0.37408 65 4ZZ -0.06194 -0.21881 -0.31358 -0.30779 -0.42542 66 4XY -0.11084 0.02728 0.05734 -0.04571 -0.09077 67 4XZ -0.00993 -0.23582 -0.06042 0.03207 0.31755 68 4YZ 0.20484 0.24659 -0.15960 -0.04122 0.09864 69 9 O 1S 0.00126 -0.00299 0.02147 -0.00513 -0.06143 70 2S -0.07953 -0.21649 0.01903 0.11528 -0.92395 71 2PX 0.01985 -0.00679 0.06432 -0.05061 -0.01489 72 2PY 0.01381 0.08664 0.00871 -0.02710 0.08670 73 2PZ -0.02178 0.05663 -0.02610 -0.01072 -0.02224 74 3S 0.11197 0.43802 -0.63273 0.06264 3.05760 75 3PX -0.04799 0.10942 -0.04519 0.01810 -0.25943 76 3PY -0.05078 -0.32678 0.19770 0.05849 -1.28076 77 3PZ 0.09441 -0.24656 0.10341 -0.03703 -0.01433 78 4XX 0.02162 -0.38452 -0.11862 -0.26086 -0.22186 79 4YY 0.04438 0.12780 -0.07730 -0.08052 0.37430 80 4ZZ -0.05836 0.21956 0.31287 0.30791 -0.42555 81 4XY 0.11192 0.02699 0.05776 -0.04543 0.09090 82 4XZ -0.00528 0.23564 0.06016 -0.03291 0.31695 83 4YZ -0.20564 0.24648 -0.16083 -0.04198 -0.09685 84 10 C 1S 0.02743 -0.01997 -0.05254 0.00474 0.00356 85 2S 0.17324 -0.23762 -0.42393 0.09477 -0.24022 86 2PX 0.05129 -0.01964 -0.03153 0.04948 -0.03286 87 2PY 0.04492 0.03119 0.05664 -0.04502 -0.03168 88 2PZ 0.07176 0.02887 0.01284 -0.09553 0.10845 89 3S -0.83352 0.74634 2.12603 0.32687 0.06723 90 3PX 0.03752 0.09996 0.48419 -0.90786 0.19511 91 3PY 0.05760 0.27876 0.64391 0.11185 0.08526 92 3PZ 0.55769 -0.24589 -0.90291 0.32775 -0.21636 93 4XX 0.16527 -0.09294 -0.01351 -0.04893 0.08416 94 4YY 0.08754 0.09062 0.18779 -0.10941 0.01280 95 4ZZ -0.25653 0.03812 -0.15232 0.14412 -0.00215 96 4XY 0.03861 0.02014 -0.32931 0.16392 -0.06097 97 4XZ -0.31718 0.09045 0.41001 -0.42574 0.02359 98 4YZ -0.10624 -0.03773 -0.06717 -0.10387 -0.03714 99 11 C 1S 0.02541 0.01994 0.05255 -0.00481 0.00353 100 2S 0.16141 0.23759 0.42387 -0.09478 -0.24108 101 2PX 0.05143 0.01958 0.03166 -0.04953 -0.03319 102 2PY -0.04640 0.03113 0.05662 -0.04511 0.03151 103 2PZ 0.06822 -0.02881 -0.01284 0.09512 0.10868 104 3S -0.73897 -0.74588 -2.12528 -0.32506 0.06898 105 3PX 0.01891 -0.09960 -0.48506 0.90760 0.19787 106 3PY -0.08235 0.27864 0.64282 0.11247 -0.08503 107 3PZ 0.53148 0.24586 0.90374 -0.32778 -0.21746 108 4XX 0.15878 0.09307 0.01391 0.04806 0.08436 109 4YY 0.09254 -0.09087 -0.18735 0.10929 0.01249 110 4ZZ -0.25528 -0.03804 0.15149 -0.14323 -0.00189 111 4XY -0.03444 0.02030 -0.32894 0.16350 0.06071 112 4XZ -0.31599 -0.09006 -0.41072 0.42672 0.02411 113 4YZ 0.11133 -0.03785 -0.06772 -0.10368 0.03737 114 12 C 1S -0.05607 0.01412 -0.02275 -0.01260 -0.00746 115 2S -0.13619 0.27722 -0.29537 -0.67661 -0.02045 116 2PX -0.01089 0.03293 0.00392 0.00836 -0.03706 117 2PY -0.08227 -0.03925 0.06395 0.15940 -0.00559 118 2PZ 0.07080 0.04788 0.08637 -0.03358 -0.02222 119 3S 1.64126 -0.52038 0.92377 1.33134 0.15403 120 3PX -0.09899 -0.08510 0.32191 -0.36681 -0.06619 121 3PY -0.40372 0.12752 -0.48661 -0.98448 -0.15578 122 3PZ 0.16347 0.24167 0.24917 -0.14971 -0.07535 123 4XX -0.37594 -0.05347 -0.01673 0.11770 0.03235 124 4YY 0.36551 0.02818 0.03806 -0.00400 -0.18701 125 4ZZ -0.02482 -0.01877 -0.00723 0.07035 0.15755 126 4XY 0.17836 -0.01736 0.06967 -0.04219 -0.02910 127 4XZ 0.17303 0.02665 0.10159 0.03896 0.09847 128 4YZ -0.21160 -0.08737 -0.12833 0.10919 0.05405 129 13 C 1S 0.02309 -0.00316 -0.00734 -0.00399 0.00808 130 2S 0.09849 0.06937 -0.30713 -0.10954 0.07302 131 2PX -0.01219 0.02441 -0.06982 -0.07505 -0.03979 132 2PY 0.01137 0.00225 -0.00270 -0.03036 -0.07377 133 2PZ -0.00495 0.00902 -0.05333 -0.03746 -0.03018 134 3S -0.79275 0.16783 0.41421 -0.71717 -0.26387 135 3PX -0.29173 0.11875 0.28612 -0.31696 -0.12815 136 3PY -0.16454 0.05114 -0.02292 -0.10316 0.01810 137 3PZ -0.25324 0.17674 0.13718 -0.37514 -0.06634 138 4XX -0.06426 -0.00726 0.09880 -0.04633 -0.02841 139 4YY 0.12269 0.01324 -0.00128 0.04092 -0.06504 140 4ZZ -0.05472 -0.02211 -0.01853 0.00892 0.08393 141 4XY 0.02764 0.08735 -0.08460 0.05397 -0.08161 142 4XZ -0.32408 0.02690 0.11478 0.08609 -0.00662 143 4YZ 0.08063 -0.10157 0.01058 0.01095 -0.03924 144 14 C 1S 0.02218 0.00316 0.00731 0.00397 0.00833 145 2S 0.09382 -0.06943 0.30666 0.10865 0.07367 146 2PX -0.01470 -0.02459 0.06980 0.07488 -0.03990 147 2PY -0.00753 0.00233 -0.00305 -0.03055 0.07342 148 2PZ -0.00663 -0.00913 0.05354 0.03726 -0.03024 149 3S -0.80658 -0.16826 -0.41278 0.71865 -0.27130 150 3PX -0.30167 -0.11902 -0.28551 0.31718 -0.12995 151 3PY 0.16800 0.05160 -0.02251 -0.10410 -0.01972 152 3PZ -0.26477 -0.17672 -0.13660 0.37582 -0.06813 153 4XX -0.06841 0.00673 -0.09914 0.04648 -0.02755 154 4YY 0.12949 -0.01297 0.00141 -0.04097 -0.06632 155 4ZZ -0.05795 0.02220 0.01891 -0.00878 0.08445 156 4XY -0.02872 0.08768 -0.08449 0.05400 0.08132 157 4XZ -0.31569 -0.02686 -0.11456 -0.08570 -0.00825 158 4YZ -0.07751 -0.10161 0.01038 0.01113 0.03879 159 15 C 1S -0.05737 -0.01407 0.02279 0.01264 -0.00754 160 2S -0.16740 -0.27748 0.29505 0.67700 -0.01952 161 2PX -0.01038 -0.03332 -0.00366 -0.00803 -0.03751 162 2PY 0.07658 -0.03916 0.06399 0.15924 0.00623 163 2PZ 0.07339 -0.04812 -0.08604 0.03356 -0.02239 164 3S 1.72966 0.51981 -0.92464 -1.33396 0.15699 165 3PX -0.09603 0.08481 -0.32169 0.36600 -0.06664 166 3PY 0.45160 0.12819 -0.48680 -0.98533 0.15553 167 3PZ 0.17534 -0.24164 -0.25016 0.14721 -0.07586 168 4XX -0.37470 0.05319 0.01635 -0.11672 0.03186 169 4YY 0.36643 -0.02814 -0.03776 0.00299 -0.18630 170 4ZZ -0.02123 0.01915 0.00752 -0.07050 0.15685 171 4XY -0.17642 -0.01723 0.07000 -0.04195 0.02793 172 4XZ 0.17692 -0.02673 -0.10197 -0.03933 0.09908 173 4YZ 0.21534 -0.08835 -0.12828 0.10882 -0.05489 174 16 H 1S 0.08081 -0.01590 -0.46457 0.31631 -0.11676 175 2S -0.05750 -0.09456 0.07178 0.10235 0.06722 176 17 H 1S -0.13563 -0.02075 -0.28889 0.42916 0.03855 177 2S -0.06152 -0.07872 -0.13437 0.20587 0.15214 178 18 H 1S -0.32080 0.03219 -0.05169 0.09887 0.11085 179 2S 0.11829 -0.03081 0.11446 0.25485 0.02805 180 19 H 1S 0.19267 -0.00539 -0.05261 -0.03171 -0.03749 181 2S -0.08660 0.06930 0.08908 -0.07027 -0.00604 182 20 H 1S 0.18806 0.00528 0.05256 0.03149 -0.03666 183 2S -0.08762 -0.06932 -0.08889 0.07046 -0.00680 184 21 H 1S -0.31997 -0.03177 0.05164 -0.09826 0.11009 185 2S 0.12776 0.03059 -0.11460 -0.25500 0.02772 186 22 H 1S 0.07775 0.01576 0.46474 -0.31643 -0.11731 187 2S -0.05155 0.09429 -0.07201 -0.10225 0.06608 188 23 H 1S -0.13079 0.02086 0.28874 -0.42904 0.03825 189 2S -0.05902 0.07893 0.13404 -0.20604 0.15132 166 167 168 169 170 V V V V V Eigenvalues -- 2.62740 2.64517 2.67570 2.69296 2.69442 1 1 C 1S -0.01676 0.00007 -0.00006 -0.00037 -0.01205 2 2S 0.00899 -0.00008 0.00026 -0.00123 -0.01421 3 2PX -0.06133 0.00030 -0.00026 -0.00091 -0.03737 4 2PY 0.00006 0.25162 0.17477 -0.26564 0.00881 5 2PZ -0.08964 0.00058 -0.00022 -0.00207 -0.06557 6 3S 0.59907 -0.00263 0.00183 0.01302 0.41473 7 3PX -0.27668 0.00094 -0.00106 -0.00758 -0.24177 8 3PY -0.00006 0.35155 0.23154 -0.32574 0.01079 9 3PZ -0.12382 0.00082 -0.00025 -0.00137 -0.04750 10 4XX 0.00342 0.00040 0.00012 -0.00109 -0.02287 11 4YY -0.01666 0.00008 -0.00008 0.00077 0.00870 12 4ZZ 0.00405 -0.00041 -0.00009 0.00140 0.03932 13 4XY -0.00005 -0.26259 -0.17516 0.26196 -0.00876 14 4XZ 0.14421 -0.00067 0.00047 0.00271 0.09199 15 4YZ 0.00010 -0.26594 -0.18244 0.26966 -0.00894 16 2 C 1S -0.00073 0.03922 0.02972 -0.03016 0.00288 17 2S -0.05892 0.17764 0.08284 -0.10841 0.00660 18 2PX 0.10535 0.08443 0.01843 -0.00651 -0.00608 19 2PY 0.02286 0.24084 0.18953 -0.23512 0.00824 20 2PZ 0.02044 0.06675 0.03244 -0.03830 -0.02108 21 3S 0.22913 -1.67175 -1.23594 1.21192 -0.12017 22 3PX 0.08665 -0.03302 -0.12140 -0.01730 -0.00571 23 3PY 0.03852 0.89212 0.76119 -0.74961 -0.02642 24 3PZ 0.09889 -0.46047 -0.27435 0.09438 0.01561 25 4XX 0.01246 0.21761 0.22591 -0.23871 -0.00259 26 4YY -0.00121 -0.43736 -0.37452 0.48193 -0.00919 27 4ZZ 0.05089 0.17954 0.11307 -0.16668 -0.00339 28 4XY -0.01049 0.10093 0.03274 0.01973 -0.03080 29 4XZ 0.14165 0.13097 -0.01414 0.02460 0.00730 30 4YZ -0.00232 0.05018 0.13286 -0.15474 -0.02162 31 3 C 1S -0.00053 -0.03920 -0.02974 0.03031 0.00082 32 2S -0.05768 -0.17704 -0.08315 0.11004 -0.00132 33 2PX 0.10468 -0.08532 -0.01825 0.00618 -0.00639 34 2PY -0.02377 0.24173 0.18959 -0.23506 0.00734 35 2PZ 0.02045 -0.06653 -0.03208 0.03661 -0.02363 36 3S 0.21958 1.67026 1.23724 -1.21893 -0.03521 37 3PX 0.08539 0.03194 0.12154 0.01669 -0.00551 38 3PY -0.04303 0.88999 0.76045 -0.74669 0.07837 39 3PZ 0.09696 0.46060 0.27641 -0.09614 0.02396 40 4XX 0.01310 -0.21812 -0.22582 0.23789 -0.01801 41 4YY -0.00284 0.43693 0.37394 -0.48096 0.02261 42 4ZZ 0.05155 -0.17921 -0.11246 0.16524 -0.01453 43 4XY 0.01035 0.10117 0.03291 0.02139 0.02929 44 4XZ 0.14094 -0.13182 0.01490 -0.02458 0.00921 45 4YZ 0.00100 0.05197 0.13441 -0.15479 0.03181 46 4 H 1S -0.00072 -0.00016 0.00000 0.00090 0.02309 47 2S 0.02557 0.00013 0.00021 0.00128 0.04217 48 5 H 1S -0.03127 0.00019 -0.00019 -0.00178 -0.05769 49 2S -0.06389 0.00017 -0.00009 -0.00134 -0.03426 50 6 H 1S -0.05775 -0.00451 0.07087 -0.11224 -0.00580 51 2S 0.02662 -0.19631 -0.19738 0.15641 0.06148 52 7 H 1S -0.05702 0.00408 -0.07149 0.11199 -0.01300 53 2S 0.02561 0.19571 0.19788 -0.15272 0.07258 54 8 O 1S 0.01851 -0.02786 -0.01414 0.01328 0.00057 55 2S 0.21304 -0.11837 -0.06461 0.19364 0.09438 56 2PX 0.00917 -0.04502 -0.02455 0.00767 -0.01159 57 2PY 0.01342 0.02120 0.01446 -0.01863 0.00660 58 2PZ -0.00160 -0.01142 -0.01158 0.01819 0.00367 59 3S -0.78360 0.40173 0.19124 -0.51809 -0.25962 60 3PX 0.09370 0.18549 0.13909 -0.10627 -0.02080 61 3PY -0.29128 0.22193 0.11257 -0.22221 -0.14329 62 3PZ 0.03248 0.07116 0.08070 -0.13865 -0.08013 63 4XX 0.04059 -0.11752 -0.07643 0.06080 0.04640 64 4YY -0.06713 0.13533 0.09155 -0.16305 -0.09402 65 4ZZ 0.11376 -0.10262 -0.04258 0.08634 0.04025 66 4XY 0.05732 0.05724 0.08118 -0.10608 -0.03079 67 4XZ -0.08936 0.21127 0.10425 -0.09101 0.02337 68 4YZ -0.01707 0.08593 0.06949 -0.10156 -0.03678 69 9 O 1S 0.01855 0.02768 0.01421 -0.01324 0.00137 70 2S 0.21374 0.11664 0.06611 -0.18834 0.10693 71 2PX 0.00908 0.04485 0.02453 -0.00845 -0.01126 72 2PY -0.01358 0.02124 0.01424 -0.01860 -0.00530 73 2PZ -0.00180 0.01130 0.01155 -0.01796 0.00486 74 3S -0.78625 -0.39507 -0.19599 0.50372 -0.29161 75 3PX 0.09479 -0.18597 -0.13866 0.10407 -0.02784 76 3PY 0.29203 0.21937 0.11491 -0.21481 0.15725 77 3PZ 0.03387 -0.07080 -0.08047 0.13260 -0.08924 78 4XX 0.04063 0.11725 0.07717 -0.05840 0.05007 79 4YY -0.06704 -0.13544 -0.09304 0.15862 -0.10490 80 4ZZ 0.11398 0.10226 0.04362 -0.08492 0.04597 81 4XY -0.05769 0.05778 0.08105 -0.10338 0.03779 82 4XZ -0.08976 -0.21001 -0.10417 0.09154 0.01764 83 4YZ 0.01651 0.08551 0.06938 -0.09841 0.04325 84 10 C 1S 0.02330 -0.02598 0.04816 0.00034 0.04176 85 2S 0.03934 0.03567 0.01566 -0.29156 -0.03167 86 2PX 0.04950 -0.01458 0.02179 -0.00697 0.06596 87 2PY 0.11888 0.01533 -0.20909 0.02192 0.08219 88 2PZ 0.11419 -0.11252 -0.02022 0.07562 0.18163 89 3S -0.48387 1.44764 -0.83212 0.86592 -0.83608 90 3PX -0.03027 -0.28938 -0.31646 0.25958 0.06204 91 3PY -0.03916 0.42430 -0.69410 0.43929 0.18512 92 3PZ 0.33064 -0.32439 -0.11424 -0.20226 0.46906 93 4XX 0.20322 -0.12055 0.36989 0.13438 0.22149 94 4YY -0.04341 0.07538 -0.65205 0.02750 0.13107 95 4ZZ -0.11341 -0.03871 0.40655 -0.04381 -0.29205 96 4XY 0.00258 -0.01517 -0.08567 -0.16373 -0.07141 97 4XZ -0.00024 -0.04207 0.02714 -0.14099 -0.15848 98 4YZ -0.20639 -0.04357 -0.12020 -0.33910 -0.24169 99 11 C 1S 0.02360 0.02584 -0.04794 0.00246 0.04185 100 2S 0.04031 -0.03677 -0.01579 0.28798 -0.05169 101 2PX 0.04965 0.01431 -0.02146 0.01138 0.06508 102 2PY -0.11819 0.01584 -0.20981 0.01677 -0.08334 103 2PZ 0.11413 0.11222 0.02085 -0.06305 0.18652 104 3S -0.49526 -1.44378 0.82801 -0.91948 -0.77776 105 3PX -0.03280 0.28905 0.31638 -0.25438 0.07962 106 3PY 0.04410 0.42313 -0.69472 0.42489 -0.21430 107 3PZ 0.33267 0.32248 0.11593 0.23276 0.45340 108 4XX 0.20478 0.11978 -0.36862 -0.11945 0.23202 109 4YY -0.04665 -0.07518 0.65268 -0.01741 0.13040 110 4ZZ -0.11130 0.03925 -0.40798 0.02330 -0.29338 111 4XY -0.00363 -0.01510 -0.08482 -0.15819 0.08293 112 4XZ 0.00094 0.04258 -0.02785 0.12953 -0.16660 113 4YZ 0.20584 -0.04454 -0.11690 -0.32239 0.26614 114 12 C 1S -0.05668 -0.05167 -0.01619 0.00460 -0.00431 115 2S 0.00636 -0.62600 -0.01424 -0.19679 -0.06202 116 2PX -0.18091 -0.13200 -0.07446 -0.13451 0.19101 117 2PY -0.15181 0.04008 -0.04995 0.03805 0.06670 118 2PZ -0.10609 -0.11407 -0.06729 -0.11132 0.26544 119 3S 1.49836 3.27675 0.56966 0.84396 -0.15609 120 3PX -0.29100 -0.49633 -0.24101 -0.07304 0.62014 121 3PY -0.66977 -1.76559 -0.22870 -0.50640 0.03631 122 3PZ -0.10017 -0.14208 0.18702 -0.07394 0.86918 123 4XX 0.03645 -0.08676 0.19041 0.29406 -0.22382 124 4YY -0.39043 0.18168 0.02025 0.12905 -0.24904 125 4ZZ 0.29678 -0.00358 -0.14493 -0.32797 0.40916 126 4XY 0.19770 0.21119 0.07114 0.07250 -0.43914 127 4XZ 0.63585 0.23379 0.05722 0.08528 -0.04102 128 4YZ 0.18417 0.10275 -0.17787 -0.04450 -0.52056 129 13 C 1S 0.03678 0.09116 -0.00234 0.05442 -0.02475 130 2S -0.07495 0.29596 -0.03129 0.06548 0.07943 131 2PX -0.27726 -0.11421 -0.01167 -0.02248 0.16305 132 2PY -0.27395 0.18588 -0.12281 0.22742 0.02576 133 2PZ -0.20711 -0.07001 -0.02557 -0.03882 0.16424 134 3S -0.97408 -4.83109 0.18213 -2.04956 1.01999 135 3PX -0.41656 -1.32003 -0.09919 -0.43438 0.35175 136 3PY -0.04663 1.45990 -0.45435 0.75996 0.37977 137 3PZ -0.39360 -1.40473 -0.32194 -0.35392 0.29936 138 4XX -0.07537 0.19382 0.09696 0.37661 0.11784 139 4YY -0.09146 -0.44889 0.24072 -0.45179 -0.19443 140 4ZZ 0.16560 0.23952 -0.26472 0.10470 0.19363 141 4XY -0.31757 0.10360 -0.11079 0.11940 0.10019 142 4XZ -0.24225 -0.46271 -0.11149 -0.16022 0.40153 143 4YZ -0.24265 0.23625 -0.32436 -0.27381 0.14693 144 14 C 1S 0.03622 -0.09133 0.00243 -0.05610 -0.02088 145 2S -0.07672 -0.29556 0.03093 -0.05998 0.08332 146 2PX -0.27658 0.11562 0.01078 0.03438 0.16082 147 2PY 0.27668 0.18445 -0.12177 0.22439 -0.04153 148 2PZ -0.20666 0.07125 0.02484 0.05095 0.16105 149 3S -0.94805 4.83728 -0.18347 2.11888 0.87683 150 3PX -0.41023 1.32332 0.09810 0.45967 0.32031 151 3PY 0.05819 1.45604 -0.45584 0.73066 -0.43065 152 3PZ -0.38827 1.40978 0.32060 0.37656 0.27344 153 4XX -0.07552 -0.19361 -0.09694 -0.36736 0.14350 154 4YY -0.08832 0.44818 -0.24073 0.43773 -0.22412 155 4ZZ 0.16282 -0.23894 0.26508 -0.09156 0.19996 156 4XY 0.31779 0.10225 -0.11006 0.11212 -0.10872 157 4XZ -0.23980 0.46465 0.11106 0.18842 0.38858 158 4YZ 0.24467 0.23593 -0.32468 -0.28324 -0.12801 159 15 C 1S -0.05657 0.05199 0.01595 -0.00470 -0.00403 160 2S 0.00859 0.62640 0.01407 0.19177 -0.07499 161 2PX -0.18000 0.13289 0.07433 0.14794 0.18102 162 2PY 0.15257 0.03909 -0.04984 0.03252 -0.06954 163 2PZ -0.10535 0.11460 0.06748 0.12984 0.25685 164 3S 1.48676 -3.28672 -0.56434 -0.85808 -0.09723 165 3PX -0.28916 0.49586 0.24042 0.11647 0.61289 166 3PY 0.66340 -1.77087 -0.22557 -0.51079 -0.00336 167 3PZ -0.09800 0.14025 -0.18503 0.13291 0.86168 168 4XX 0.03672 0.08796 -0.19036 -0.30807 -0.20130 169 4YY -0.39024 -0.18192 -0.02255 -0.14602 -0.24158 170 4ZZ 0.29625 0.00287 0.14670 0.35493 0.38581 171 4XY -0.19835 0.21243 0.07163 0.10396 0.43277 172 4XZ 0.63417 -0.23624 -0.05471 -0.08938 -0.03330 173 4YZ -0.18527 0.10359 -0.17727 -0.00899 0.52167 174 16 H 1S -0.02395 -0.01155 -0.07789 -0.17036 -0.02909 175 2S 0.04238 0.05067 0.15055 -0.06387 -0.04432 176 17 H 1S -0.06365 0.07381 0.10657 0.08807 -0.03878 177 2S -0.05858 0.03270 0.01678 -0.15880 -0.02566 178 18 H 1S 0.20366 -0.05725 -0.01386 -0.06487 0.12624 179 2S 0.03448 0.33717 0.13674 0.12819 -0.06290 180 19 H 1S -0.09937 0.20986 -0.08012 0.00431 -0.11842 181 2S -0.07994 -0.56142 0.02363 -0.12433 0.10858 182 20 H 1S -0.10023 -0.20974 0.07942 -0.01246 -0.11788 183 2S -0.07720 0.56216 -0.02360 0.13201 0.09997 184 21 H 1S 0.20385 0.05722 0.01540 0.07344 0.12133 185 2S 0.03353 -0.33826 -0.13676 -0.13285 -0.05374 186 22 H 1S -0.02339 0.01126 0.07774 0.16764 -0.04149 187 2S 0.04327 -0.05030 -0.15064 0.06085 -0.04818 188 23 H 1S -0.06348 -0.07349 -0.10693 -0.09021 -0.03274 189 2S -0.05777 -0.03234 -0.01706 0.15714 -0.03716 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76595 2.80387 2.86686 2.87993 1 1 C 1S 0.00003 0.02773 0.00010 -0.00005 -0.07866 2 2S 0.00060 -0.01874 -0.00053 -0.00011 0.25251 3 2PX -0.00016 0.05930 0.00040 -0.00009 -0.29582 4 2PY 0.39083 -0.00254 0.51816 -0.34034 0.00063 5 2PZ 0.00021 0.07556 0.00094 -0.00033 -0.32717 6 3S -0.00079 -0.75675 -0.00238 0.00120 2.15248 7 3PX -0.00021 0.00932 0.00075 0.00015 -0.37842 8 3PY 0.38412 -0.00240 0.28894 -0.32210 0.00042 9 3PZ -0.00008 -0.03195 0.00021 -0.00012 -0.35521 10 4XX 0.00089 0.39422 0.00041 -0.00062 -0.35310 11 4YY -0.00149 -0.74228 -0.00014 0.00085 0.56672 12 4ZZ 0.00056 0.40236 0.00002 -0.00028 -0.24815 13 4XY -0.35245 0.00162 -0.39848 0.12376 -0.00014 14 4XZ 0.00035 0.14355 -0.00059 -0.00019 0.16513 15 4YZ -0.31659 0.00082 -0.32458 0.27960 0.00068 16 2 C 1S -0.02040 0.02620 -0.10188 0.01586 0.02801 17 2S -0.15211 -0.09037 -0.64235 -0.06177 -0.18652 18 2PX 0.04609 -0.25707 0.27619 0.09544 -0.32182 19 2PY 0.13868 -0.17855 -0.23395 0.28276 -0.08258 20 2PZ 0.05882 -0.16167 0.03032 0.07308 -0.22866 21 3S 1.07916 -0.61467 5.68265 -0.43085 -0.96882 22 3PX 0.11837 -0.19021 0.75591 0.02165 -0.37034 23 3PY -0.03107 -0.16090 -2.30742 0.29590 -0.32774 24 3PZ 0.50551 -0.19965 1.89271 0.01330 -0.33074 25 4XX 0.21069 -0.03833 -0.18597 0.23077 -0.22144 26 4YY -0.32775 -0.04390 0.47875 -0.55605 0.21632 27 4ZZ 0.03566 0.09104 -0.12012 0.30713 -0.07983 28 4XY 0.04251 -0.25701 0.00714 -0.44685 -0.13176 29 4XZ 0.00885 -0.18813 0.42117 0.10585 -0.37871 30 4YZ 0.05367 -0.18943 -0.38876 -0.50547 -0.10459 31 3 C 1S 0.02046 0.02603 0.10186 -0.01590 0.02804 32 2S 0.15059 -0.09245 0.64180 0.06159 -0.18682 33 2PX -0.04747 -0.25693 -0.27623 -0.09532 -0.32214 34 2PY 0.13924 0.17841 -0.23324 0.28254 0.08276 35 2PZ -0.05941 -0.16142 -0.03112 -0.07233 -0.22891 36 3S -1.08068 -0.60463 -5.68227 0.43164 -0.97142 37 3PX -0.11879 -0.18864 -0.75614 -0.02167 -0.36990 38 3PY -0.02791 0.16280 -2.30459 0.29568 0.32746 39 3PZ -0.50515 -0.19464 -1.89793 -0.01270 -0.33065 40 4XX -0.21049 -0.03646 0.18673 -0.23065 -0.22076 41 4YY 0.32750 -0.04609 -0.47784 0.55793 0.21491 42 4ZZ -0.03522 0.09108 0.11856 -0.30929 -0.07948 43 4XY 0.04369 0.25550 0.00856 -0.44789 0.13312 44 4XZ -0.00923 -0.18744 -0.42178 -0.10699 -0.37880 45 4YZ 0.05559 0.18802 -0.39043 -0.50405 0.10531 46 4 H 1S -0.00023 -0.07781 -0.00011 0.00010 0.00242 47 2S 0.00035 0.16848 0.00006 -0.00032 -0.15178 48 5 H 1S -0.00030 -0.09322 0.00000 0.00016 -0.05894 49 2S 0.00056 0.22026 0.00058 -0.00040 -0.15268 50 6 H 1S 0.04890 -0.02822 -0.24982 -0.27579 0.05023 51 2S -0.04001 0.05112 0.71593 0.10414 0.01794 52 7 H 1S -0.04891 -0.02715 0.25053 0.27634 0.05050 53 2S 0.04089 0.05111 -0.71724 -0.10456 0.01781 54 8 O 1S -0.02207 -0.04837 -0.03132 0.03045 0.00135 55 2S -0.42737 -0.32735 -0.85488 0.04190 0.00672 56 2PX 0.00660 0.00134 0.05068 0.02999 0.04381 57 2PY 0.00645 0.07688 -0.04200 -0.02997 0.05007 58 2PZ -0.01046 0.00326 0.01558 0.02249 0.03258 59 3S 1.35753 1.34675 2.86594 -0.44352 -0.01959 60 3PX -0.11372 -0.25809 -0.65450 -0.18023 -1.07668 61 3PY 0.45608 0.16987 0.97016 -0.06255 -0.43978 62 3PZ 0.05606 -0.12617 -0.17074 -0.15491 -0.86950 63 4XX -0.07323 0.23333 0.02360 -0.04100 0.31449 64 4YY 0.16918 -0.51246 0.23121 0.15220 -0.30309 65 4ZZ -0.09832 0.06984 -0.25481 0.07168 0.05330 66 4XY 0.11110 0.11317 -0.06506 -0.43328 -0.65024 67 4XZ 0.16224 0.60753 0.24053 -0.17757 0.18639 68 4YZ 0.13787 0.13856 0.13055 -0.28936 -0.54337 69 9 O 1S 0.02189 -0.04868 0.03122 -0.03029 0.00139 70 2S 0.42688 -0.33122 0.85321 -0.04191 0.00718 71 2PX -0.00656 0.00124 -0.05079 -0.02981 0.04385 72 2PY 0.00584 -0.07710 -0.04184 -0.02972 -0.05007 73 2PZ 0.01058 0.00299 -0.01571 -0.02242 0.03256 74 3S -1.35435 1.36028 -2.86049 0.44170 -0.02146 75 3PX 0.11282 -0.25807 0.65508 0.17975 -1.07629 76 3PY 0.45723 -0.17411 0.96718 -0.06302 0.44218 77 3PZ -0.05617 -0.12502 0.17273 0.15451 -0.86838 78 4XX 0.07486 0.23262 -0.02406 0.04070 0.31478 79 4YY -0.17307 -0.51063 -0.23121 -0.14935 -0.30500 80 4ZZ 0.09974 0.06812 0.25500 -0.07324 0.05492 81 4XY 0.11063 -0.11689 -0.06529 -0.43266 0.64989 82 4XZ -0.15916 0.60912 -0.23952 0.17532 0.18699 83 4YZ 0.13692 -0.14220 0.12912 -0.28862 0.54271 84 10 C 1S 0.03531 -0.00452 -0.01176 0.00773 -0.00607 85 2S 0.21566 -0.04721 -0.27639 0.03920 0.02164 86 2PX 0.06108 -0.00931 -0.05054 0.01281 0.01701 87 2PY 0.12101 -0.01066 -0.04013 0.01735 0.00841 88 2PZ 0.20603 -0.00142 0.06661 0.02584 -0.00331 89 3S -2.28404 0.13029 0.19965 -0.33616 0.04026 90 3PX 0.34393 0.02994 0.49658 -0.02460 -0.05164 91 3PY 0.20983 -0.01839 -0.04609 -0.02008 -0.04587 92 3PZ 0.97335 -0.04795 -0.40414 0.15980 0.01690 93 4XX 0.01226 -0.00316 0.06143 0.01236 -0.01484 94 4YY 0.35574 -0.00889 -0.13335 0.04045 -0.02564 95 4ZZ -0.36220 0.02047 0.14067 -0.04842 0.00348 96 4XY -0.04675 0.00765 0.04521 -0.00379 0.02322 97 4XZ -0.17591 -0.00217 0.08628 -0.02033 -0.01333 98 4YZ -0.15713 0.01579 0.03227 -0.01509 0.01012 99 11 C 1S -0.03528 -0.00437 0.01176 -0.00771 -0.00607 100 2S -0.21496 -0.04613 0.27635 -0.03897 0.02163 101 2PX -0.06084 -0.00907 0.05045 -0.01273 0.01714 102 2PY 0.12113 0.01027 -0.03995 0.01735 -0.00869 103 2PZ -0.20583 -0.00050 -0.06670 -0.02571 -0.00314 104 3S 2.28229 0.11876 -0.19902 0.33492 0.04013 105 3PX -0.34254 0.03164 -0.49670 0.02474 -0.05204 106 3PY 0.21175 0.01804 -0.04651 -0.02014 0.04477 107 3PZ -0.97188 -0.04372 0.40334 -0.15940 0.01797 108 4XX -0.01254 -0.00320 -0.06126 -0.01234 -0.01500 109 4YY -0.35520 -0.00760 0.13328 -0.04034 -0.02481 110 4ZZ 0.36165 0.01912 -0.14072 0.04823 0.00275 111 4XY -0.04712 -0.00776 0.04532 -0.00382 -0.02313 112 4XZ 0.17484 -0.00274 -0.08602 0.02011 -0.01370 113 4YZ -0.15842 -0.01564 0.03263 -0.01510 -0.01004 114 12 C 1S 0.07980 -0.00440 0.01703 0.00218 -0.01091 115 2S 0.83718 -0.03687 0.48213 0.16634 -0.07340 116 2PX 0.12912 -0.01713 0.04231 -0.00102 -0.02447 117 2PY 0.01596 -0.00256 -0.08057 -0.02806 -0.00823 118 2PZ -0.01709 -0.01874 0.09854 -0.04600 -0.02201 119 3S -4.27601 0.17192 -1.05836 -0.35864 0.44464 120 3PX 0.17362 -0.02325 0.05219 -0.08346 -0.04663 121 3PY 1.91978 -0.03550 0.68756 0.18262 -0.15616 122 3PZ -0.39581 -0.11249 0.18571 -0.05252 -0.17381 123 4XX 0.23926 0.02696 -0.18590 0.01999 0.03283 124 4YY -0.16879 0.01170 -0.00161 -0.02505 0.00295 125 4ZZ -0.29018 -0.03033 0.05338 -0.06287 -0.02603 126 4XY -0.19880 0.03055 0.03044 0.01933 0.04563 127 4XZ -0.28912 0.00134 0.04584 -0.01681 0.03654 128 4YZ 0.07367 0.02819 -0.12964 0.04417 0.03987 129 13 C 1S -0.03643 0.00335 -0.00786 -0.00507 0.00695 130 2S -0.29366 0.06065 -0.04153 0.01534 0.13551 131 2PX 0.12057 -0.00321 0.03313 0.00520 -0.01183 132 2PY 0.19032 -0.00804 0.00865 -0.03255 -0.03982 133 2PZ 0.08435 -0.01785 0.01765 -0.00480 -0.02905 134 3S 3.14441 -0.21680 1.03536 0.26923 -0.42703 135 3PX 1.22935 -0.08581 0.40708 0.03808 -0.19502 136 3PY -0.53793 -0.04974 -0.22353 -0.14406 -0.04164 137 3PZ 1.31318 -0.02571 0.38888 0.03305 -0.09411 138 4XX 0.22859 -0.02270 -0.00548 -0.01801 -0.04903 139 4YY -0.29246 0.00237 0.00582 0.04845 -0.01604 140 4ZZ 0.05770 -0.00938 0.01546 -0.05302 0.00288 141 4XY 0.06386 -0.00876 -0.03091 -0.01527 -0.02423 142 4XZ 0.34491 -0.03822 0.02885 -0.03103 -0.06090 143 4YZ -0.20087 -0.00493 0.01945 -0.04902 -0.01913 144 14 C 1S 0.03643 0.00311 0.00783 0.00507 0.00692 145 2S 0.29451 0.05925 0.04145 -0.01542 0.13534 146 2PX -0.12041 -0.00260 -0.03294 -0.00524 -0.01203 147 2PY 0.19086 0.00756 0.00843 -0.03250 0.04054 148 2PZ -0.08416 -0.01736 -0.01736 0.00478 -0.02922 149 3S -3.14678 -0.19914 -1.03481 -0.26881 -0.42592 150 3PX -1.23044 -0.07950 -0.40674 -0.03804 -0.19577 151 3PY -0.53487 0.05386 -0.22234 -0.14426 0.04440 152 3PZ -1.31523 -0.01939 -0.38902 -0.03338 -0.09485 153 4XX -0.22836 -0.02222 0.00535 0.01810 -0.04953 154 4YY 0.29264 0.00171 -0.00568 -0.04837 -0.01510 155 4ZZ -0.05864 -0.00923 -0.01541 0.05290 0.00243 156 4XY 0.06505 0.00885 -0.03108 -0.01536 0.02475 157 4XZ -0.34548 -0.03653 -0.02862 0.03098 -0.06135 158 4YZ -0.19997 0.00547 0.01923 -0.04921 0.01970 159 15 C 1S -0.07986 -0.00405 -0.01695 -0.00219 -0.01092 160 2S -0.83748 -0.03217 -0.48244 -0.16634 -0.07335 161 2PX -0.12903 -0.01637 -0.04262 0.00105 -0.02482 162 2PY 0.01624 0.00277 -0.08053 -0.02812 0.00850 163 2PZ 0.01720 -0.01855 -0.09835 0.04602 -0.02245 164 3S 4.27966 0.15087 1.05671 0.35903 0.44531 165 3PX -0.17124 -0.02277 -0.05158 0.08385 -0.04756 166 3PY 1.92119 0.02567 0.68673 0.18278 0.15643 167 3PZ 0.39840 -0.11420 -0.18524 0.05361 -0.17514 168 4XX -0.24054 0.02718 0.18534 -0.02003 0.03304 169 4YY 0.17018 0.01085 0.00246 0.02492 0.00320 170 4ZZ 0.29026 -0.03110 -0.05351 0.06309 -0.02635 171 4XY -0.19857 -0.02963 0.03046 0.01947 -0.04613 172 4XZ 0.28961 -0.00010 -0.04651 0.01716 0.03651 173 4YZ 0.07322 -0.02840 -0.12952 0.04432 -0.04071 174 16 H 1S 0.09132 0.00528 -0.11183 0.02479 0.02007 175 2S 0.08220 -0.05664 -0.10180 0.00552 0.00216 176 17 H 1S -0.08228 -0.00702 -0.06367 -0.00164 -0.02121 177 2S -0.07236 0.01804 -0.22391 0.01489 -0.02821 178 18 H 1S 0.11584 -0.02592 -0.04166 0.01883 -0.02163 179 2S -0.44575 0.01786 -0.11991 -0.05347 0.03669 180 19 H 1S -0.12356 0.02232 0.01172 -0.00246 0.02013 181 2S 0.42528 -0.00145 0.13492 0.01608 -0.02759 182 20 H 1S 0.12375 0.02175 -0.01167 0.00240 0.02002 183 2S -0.42566 0.00067 -0.13479 -0.01613 -0.02757 184 21 H 1S -0.11659 -0.02536 0.04131 -0.01883 -0.02170 185 2S 0.44649 0.01545 0.11985 0.05353 0.03656 186 22 H 1S -0.09108 0.00581 0.11180 -0.02475 0.02023 187 2S -0.08293 -0.05610 0.10173 -0.00530 0.00226 188 23 H 1S 0.08217 -0.00755 0.06377 0.00164 -0.02111 189 2S 0.07233 0.01763 0.22406 -0.01486 -0.02794 176 177 178 179 180 V V V V V Eigenvalues -- 2.94456 3.10578 3.13118 4.00625 4.10574 1 1 C 1S 0.00004 -0.00002 0.00000 -0.11845 -0.00036 2 2S -0.00021 -0.00001 -0.00003 0.95148 0.00168 3 2PX 0.00021 -0.00008 0.00003 0.13757 0.00003 4 2PY -0.14721 -0.36048 0.02398 -0.00010 0.06088 5 2PZ 0.00007 -0.00030 0.00001 0.11876 0.00020 6 3S -0.00136 0.00018 0.00003 -2.06040 0.00180 7 3PX -0.00005 -0.00007 -0.00013 0.55638 -0.00003 8 3PY -0.11067 -0.80262 0.11836 -0.00072 0.41054 9 3PZ 0.00029 -0.00090 0.00017 0.60136 -0.00001 10 4XX 0.00018 0.00001 -0.00001 -0.55717 -0.00124 11 4YY -0.00042 -0.00055 0.00007 -0.37547 -0.00149 12 4ZZ 0.00023 0.00046 -0.00006 -0.55294 -0.00113 13 4XY 0.09555 0.36575 -0.03358 0.00002 0.04188 14 4XZ -0.00001 0.00040 -0.00002 -0.05093 0.00018 15 4YZ 0.09443 0.34641 -0.03857 0.00011 0.11129 16 2 C 1S 0.01520 -0.05502 0.02323 -0.01599 0.08369 17 2S 0.20126 -0.14408 0.05623 0.24812 -0.77584 18 2PX -0.01411 0.40496 -0.06188 -0.05298 0.15521 19 2PY 0.06660 0.23555 -0.03999 -0.04186 -0.10364 20 2PZ 0.03141 0.19929 -0.03812 -0.00453 0.06216 21 3S -1.13194 2.85870 -1.07740 -0.87352 2.53761 22 3PX -0.19079 1.00635 -0.26762 -0.33992 1.11873 23 3PY 0.49053 -0.28967 0.34460 -0.07241 -0.49328 24 3PZ -0.48527 1.49307 -0.47263 -0.33732 1.34271 25 4XX 0.03904 0.30804 -0.04782 -0.04452 0.40922 26 4YY -0.12603 -0.24563 0.04011 -0.07770 0.50783 27 4ZZ 0.00492 -0.00926 0.03486 -0.05364 0.37844 28 4XY -0.02537 0.44092 -0.06496 0.08585 -0.01256 29 4XZ -0.03110 0.47132 -0.07891 -0.05432 0.12132 30 4YZ -0.01466 0.33416 -0.07153 0.06439 -0.03950 31 3 C 1S -0.01524 0.05490 -0.02323 -0.01574 -0.08214 32 2S -0.20056 0.14314 -0.05585 0.24608 0.76471 33 2PX 0.01467 -0.40500 0.06192 -0.05275 -0.15467 34 2PY 0.06650 0.23617 -0.04000 0.04201 -0.10400 35 2PZ -0.03081 -0.19924 0.03814 -0.00423 -0.06221 36 3S 1.13338 -2.85699 1.07722 -0.87222 -2.54138 37 3PX 0.19133 -1.00629 0.26754 -0.33922 -1.11944 38 3PY 0.48891 -0.28726 0.34337 0.07273 -0.49069 39 3PZ 0.48646 -1.49324 0.47304 -0.33685 -1.34405 40 4XX -0.03879 -0.30755 0.04763 -0.04333 -0.40220 41 4YY 0.12571 0.24443 -0.03998 -0.07626 -0.50184 42 4ZZ -0.00489 0.00983 -0.03502 -0.05264 -0.37222 43 4XY -0.02589 0.44194 -0.06513 -0.08602 -0.01234 44 4XZ 0.03181 -0.47031 0.07873 -0.05442 -0.12124 45 4YZ -0.01444 0.33472 -0.07153 -0.06475 -0.03988 46 4 H 1S 0.00007 0.00000 0.00002 0.22760 0.00008 47 2S 0.00021 -0.00010 0.00008 0.00604 -0.00046 48 5 H 1S -0.00001 0.00003 -0.00003 0.22974 0.00015 49 2S 0.00005 0.00008 -0.00003 -0.03663 -0.00033 50 6 H 1S -0.01805 0.14796 -0.05665 0.08760 -0.07054 51 2S -0.14514 0.20817 -0.09800 -0.04059 0.40035 52 7 H 1S 0.01783 -0.14802 0.05657 0.08758 0.06980 53 2S 0.14514 -0.20864 0.09797 -0.04079 -0.39958 54 8 O 1S 0.00778 0.00146 -0.00816 -0.38203 -0.40015 55 2S 0.14703 -0.40984 0.13676 -0.38912 -0.57624 56 2PX 0.00756 -0.00756 -0.00146 0.05578 0.07610 57 2PY 0.00940 0.02960 -0.00261 -0.13497 -0.17072 58 2PZ 0.00772 -0.00944 0.00616 0.02049 0.00402 59 3S -0.59172 1.45528 -0.41000 4.65127 5.24381 60 3PX 0.06349 -1.36933 0.28317 -0.17982 -0.81895 61 3PY -0.20445 -0.03286 -0.06815 0.95504 0.82607 62 3PZ -0.02778 -0.98163 0.16683 -0.01495 -0.39164 63 4XX -0.00181 0.50004 -0.12353 -1.23266 -1.20418 64 4YY -0.04049 -0.38697 0.02777 -1.13335 -1.25954 65 4ZZ 0.04643 0.13341 -0.04526 -1.29716 -1.35633 66 4XY -0.04361 -0.42541 0.07240 0.03983 -0.14542 67 4XZ -0.02131 0.40004 -0.06598 0.08278 0.23243 68 4YZ -0.07244 -0.38147 0.05807 0.08602 -0.07031 69 9 O 1S -0.00778 -0.00148 0.00815 -0.38241 0.39993 70 2S -0.14668 0.41033 -0.13677 -0.38960 0.57610 71 2PX -0.00767 0.00733 0.00149 0.05585 -0.07585 72 2PY 0.00955 0.02950 -0.00258 0.13506 -0.17058 73 2PZ -0.00772 0.00937 -0.00617 0.02070 -0.00400 74 3S 0.59092 -1.45566 0.41001 4.65579 -5.24106 75 3PX -0.06165 1.37007 -0.28331 -0.18097 0.81950 76 3PY -0.20501 -0.03501 -0.06778 -0.95562 0.82471 77 3PZ 0.02872 0.98118 -0.16683 -0.01705 0.39274 78 4XX 0.00120 -0.50079 0.12362 -1.23362 1.20269 79 4YY 0.04127 0.38832 -0.02804 -1.13439 1.25945 80 4ZZ -0.04689 -0.13408 0.04525 -1.29870 1.35525 81 4XY -0.04450 -0.42451 0.07229 -0.03978 -0.14555 82 4XZ 0.02069 -0.40082 0.06610 0.08308 -0.23319 83 4YZ -0.07302 -0.37997 0.05786 -0.08560 -0.07069 84 10 C 1S -0.00108 -0.00689 -0.03694 0.06655 0.01684 85 2S 0.06645 -0.19550 0.03003 -0.46123 0.06418 86 2PX -0.03458 -0.02764 -0.02580 -0.01907 0.03806 87 2PY -0.12618 0.00894 -0.05810 -0.02750 0.01913 88 2PZ -0.12806 0.05873 -0.14398 0.00922 0.03101 89 3S 0.24532 0.11467 1.19829 -0.20531 -0.87180 90 3PX -0.09410 0.34132 -0.16201 0.12604 0.03472 91 3PY -0.72589 0.15679 0.02088 0.03515 -0.17330 92 3PZ -0.55424 -0.09807 -0.32387 0.00202 0.47680 93 4XX 0.01186 0.01188 -0.20109 0.28898 0.05491 94 4YY -0.36547 0.06421 -0.00137 0.24104 0.00351 95 4ZZ 0.34544 0.00601 0.07890 0.24876 -0.03966 96 4XY 0.04017 0.02400 0.06262 0.00048 0.00706 97 4XZ 0.11592 0.00299 -0.01301 -0.02080 -0.06528 98 4YZ 0.10518 0.03788 0.31218 -0.00156 -0.01860 99 11 C 1S 0.00106 0.00690 0.03688 0.06646 -0.01548 100 2S -0.06625 0.19573 -0.02990 -0.46030 -0.07253 101 2PX 0.03430 0.02770 0.02556 -0.01898 -0.03801 102 2PY -0.12642 0.00899 -0.05811 0.02753 0.01926 103 2PZ 0.12776 -0.05874 0.14367 0.00926 -0.03073 104 3S -0.24467 -0.11464 -1.19730 -0.20639 0.86766 105 3PX 0.09355 -0.34146 0.16151 0.12580 -0.03428 106 3PY -0.72643 0.15688 0.02032 -0.03458 -0.17279 107 3PZ 0.55312 0.09813 0.32353 0.00255 -0.47763 108 4XX -0.01164 -0.01190 0.20095 0.28852 -0.04960 109 4YY 0.36501 -0.06428 0.00047 0.24054 0.00115 110 4ZZ -0.34528 -0.00601 -0.07811 0.24838 0.04479 111 4XY 0.04043 0.02388 0.06223 -0.00050 0.00709 112 4XZ -0.11538 -0.00293 0.01374 -0.02084 0.06501 113 4YZ 0.10642 0.03776 0.31203 0.00147 -0.01842 114 12 C 1S 0.00271 0.00740 -0.05159 0.01867 -0.02547 115 2S -0.22320 0.37731 -0.10015 -0.25480 0.57644 116 2PX 0.21140 0.01224 -0.17924 -0.02144 0.05987 117 2PY 0.14384 -0.05429 -0.05528 0.00602 -0.00020 118 2PZ 0.24007 0.02627 -0.11039 -0.02750 0.03781 119 3S -0.36156 -0.85304 1.91400 0.29401 -1.23278 120 3PX 0.85892 -0.08783 -0.11783 -0.05185 -0.08943 121 3PY -0.03654 0.47517 -0.86047 -0.18259 0.81103 122 3PZ 1.12961 -0.03556 0.21847 -0.07188 -0.20475 123 4XX -0.15777 -0.07192 0.09837 0.13843 -0.25841 124 4YY -0.04193 -0.11032 -0.46030 0.10308 -0.19816 125 4ZZ 0.17077 0.02629 0.34347 0.09646 -0.22988 126 4XY -0.39056 0.00997 -0.01752 0.03132 -0.01398 127 4XZ -0.17326 0.07741 0.44705 0.01496 -0.08657 128 4YZ -0.46123 0.01136 -0.00039 0.04411 0.00826 129 13 C 1S -0.00100 -0.00437 0.05711 -0.03380 0.00966 130 2S 0.02711 -0.22672 -0.08193 0.31123 -0.40080 131 2PX 0.17697 -0.01767 -0.08599 -0.02380 0.02789 132 2PY 0.40565 -0.01744 0.07915 -0.03263 -0.02150 133 2PZ 0.16384 0.00512 -0.04900 -0.03628 0.03543 134 3S -0.11115 1.02776 -2.10567 -0.19126 1.45136 135 3PX 0.68138 0.37063 -0.61952 -0.12106 0.55499 136 3PY 1.46797 -0.34340 0.58903 -0.03446 -0.60892 137 3PZ 0.46113 0.21205 -0.71417 -0.05155 0.45515 138 4XX 0.35328 0.04123 0.13978 -0.18821 0.15295 139 4YY -0.64517 0.00446 -0.38676 -0.14240 0.22385 140 4ZZ 0.26162 0.05607 0.35562 -0.15365 0.10309 141 4XY 0.27672 -0.13550 -0.55071 -0.01521 0.01972 142 4XZ 0.38750 0.03612 -0.02850 -0.03920 0.07224 143 4YZ 0.30926 -0.08225 -0.45086 -0.01223 0.04285 144 14 C 1S 0.00099 0.00433 -0.05716 -0.03376 -0.00816 145 2S -0.02762 0.22690 0.08206 0.31028 0.39013 146 2PX -0.17659 0.01772 0.08624 -0.02373 -0.02802 147 2PY 0.40595 -0.01751 0.07847 0.03279 -0.02167 148 2PZ -0.16352 -0.00499 0.04935 -0.03622 -0.03570 149 3S 0.11088 -1.02757 2.10678 -0.18806 -1.45360 150 3PX -0.67966 -0.37072 0.62026 -0.11946 -0.55495 151 3PY 1.46991 -0.34272 0.58755 0.03508 -0.60784 152 3PZ -0.45914 -0.21267 0.71569 -0.05038 -0.45566 153 4XX -0.35250 -0.04155 -0.14093 -0.18776 -0.14692 154 4YY 0.64416 -0.00412 0.38897 -0.14206 -0.21846 155 4ZZ -0.26133 -0.05635 -0.35686 -0.15336 -0.09713 156 4XY 0.27813 -0.13540 -0.55048 0.01530 0.01987 157 4XZ -0.38691 -0.03632 0.02754 -0.03902 -0.07216 158 4YZ 0.31123 -0.08223 -0.45004 0.01225 0.04286 159 15 C 1S -0.00268 -0.00732 0.05164 0.01880 0.02675 160 2S 0.22329 -0.37751 0.09994 -0.25492 -0.58460 161 2PX -0.21123 -0.01245 0.17934 -0.02142 -0.05965 162 2PY 0.14452 -0.05424 -0.05587 -0.00589 -0.00041 163 2PZ -0.24013 -0.02615 0.11051 -0.02750 -0.03781 164 3S 0.36151 0.85211 -1.91573 0.29092 1.22926 165 3PX -0.85922 0.08796 0.11681 -0.05117 0.09064 166 3PY -0.03406 0.47468 -0.86123 0.18101 0.81124 167 3PZ -1.12999 0.03597 -0.21967 -0.07108 0.20597 168 4XX 0.15669 0.07156 -0.09804 0.13854 0.26278 169 4YY 0.04413 0.11076 0.46059 0.10357 0.20345 170 4ZZ -0.17176 -0.02600 -0.34399 0.09672 0.23429 171 4XY -0.39114 0.01026 -0.01621 -0.03128 -0.01392 172 4XZ 0.17179 -0.07745 -0.44788 0.01474 0.08620 173 4YZ -0.46139 0.01168 0.00168 -0.04407 0.00793 174 16 H 1S -0.01121 -0.03978 0.04583 -0.01873 0.10047 175 2S 0.00849 -0.10160 -0.09741 -0.03423 -0.14498 176 17 H 1S 0.00179 -0.03760 0.01602 -0.02331 0.01803 177 2S 0.00281 -0.13853 0.07824 0.11730 0.06098 178 18 H 1S 0.03102 0.04411 0.20516 -0.01764 0.00128 179 2S 0.00280 -0.14010 0.04745 0.08740 -0.23699 180 19 H 1S -0.00024 -0.07462 -0.29563 0.03220 0.00447 181 2S -0.02799 0.12662 -0.07924 -0.03838 0.21976 182 20 H 1S 0.00038 0.07459 0.29573 0.03216 -0.00521 183 2S 0.02809 -0.12664 0.07935 -0.03793 -0.21843 184 21 H 1S -0.03111 -0.04431 -0.20529 -0.01774 -0.00200 185 2S -0.00285 0.14006 -0.04770 0.08699 0.23857 186 22 H 1S 0.01109 0.03983 -0.04585 -0.01850 -0.10100 187 2S -0.00869 0.10169 0.09747 -0.03426 0.14607 188 23 H 1S -0.00176 0.03761 -0.01599 -0.02333 -0.01862 189 2S -0.00276 0.13844 -0.07828 0.11753 -0.05930 181 182 183 184 185 V V V V V Eigenvalues -- 4.12767 4.25202 4.26810 4.36205 4.37019 1 1 C 1S 0.06725 -0.05230 -0.40602 0.21148 0.00066 2 2S -0.25835 0.36817 2.24886 -1.34937 -0.00436 3 2PX 0.00838 0.05106 0.11173 -0.04493 -0.00007 4 2PY 0.00028 -0.00003 -0.00014 0.00006 0.00150 5 2PZ 0.00503 0.06339 0.10708 -0.04131 -0.00015 6 3S -0.67836 -0.51412 2.05242 -1.32811 -0.00465 7 3PX 0.13181 0.20289 -0.09279 -0.02957 -0.00021 8 3PY 0.00158 -0.00012 -0.00002 0.00080 -0.14475 9 3PZ 0.09215 0.13843 -0.02564 -0.04804 0.00004 10 4XX 0.21283 -0.22270 -1.53786 0.88446 0.00276 11 4YY 0.23201 -0.21110 -1.73873 0.98667 0.00328 12 4ZZ 0.22392 -0.24196 -1.56253 0.85047 0.00267 13 4XY 0.00019 0.00004 0.00004 -0.00003 -0.00712 14 4XZ -0.03894 -0.03604 -0.03275 0.07873 0.00027 15 4YZ 0.00048 0.00005 -0.00014 0.00017 -0.00642 16 2 C 1S -0.19082 -0.07298 0.14498 0.25524 0.11893 17 2S 1.22596 0.54230 -0.63314 -1.30543 -0.93252 18 2PX -0.05138 -0.01525 0.00530 0.01085 0.03721 19 2PY -0.07025 -0.06638 -0.00621 0.03801 -0.08641 20 2PZ -0.03561 -0.00415 0.04875 0.08628 0.03210 21 3S 0.47837 -0.12284 -0.41111 -1.23754 -0.32177 22 3PX 0.05689 -0.27358 0.01887 0.02155 -0.32903 23 3PY 0.03561 0.04780 0.18456 -0.09186 -0.03914 24 3PZ 0.00381 -0.29331 -0.16517 -0.24573 0.02255 25 4XX -0.77443 -0.32337 0.50637 0.99465 0.56337 26 4YY -0.68874 -0.27475 0.44672 0.86996 0.64392 27 4ZZ -0.76040 -0.32073 0.52661 0.97989 0.52327 28 4XY -0.01177 -0.00346 0.02674 0.04969 0.03242 29 4XZ -0.01708 -0.06131 -0.00862 0.06508 0.00614 30 4YZ 0.00486 -0.02023 -0.00707 -0.00421 -0.00776 31 3 C 1S -0.19175 -0.07321 0.14507 0.25630 -0.11698 32 2S 1.23429 0.54385 -0.63350 -1.31372 0.92300 33 2PX -0.05292 -0.01542 0.00530 0.01111 -0.03728 34 2PY 0.06925 0.06622 0.00614 -0.03743 -0.08671 35 2PZ -0.03609 -0.00415 0.04882 0.08659 -0.03173 36 3S 0.45628 -0.12379 -0.41208 -1.24095 0.31065 37 3PX 0.04689 -0.27475 0.01842 0.01882 0.32880 38 3PY -0.03985 -0.04758 -0.18504 0.09237 -0.03733 39 3PZ -0.00840 -0.29416 -0.16557 -0.24558 -0.02450 40 4XX -0.77892 -0.32434 0.50672 0.99977 -0.55587 41 4YY -0.69431 -0.27599 0.44696 0.87577 -0.63731 42 4ZZ -0.76453 -0.32154 0.52690 0.98455 -0.51594 43 4XY 0.01163 0.00360 -0.02668 -0.05001 0.03199 44 4XZ -0.01828 -0.06150 -0.00866 0.06510 -0.00572 45 4YZ -0.00499 0.02036 0.00686 0.00378 -0.00803 46 4 H 1S 0.00426 0.05863 0.08717 -0.02327 0.00001 47 2S 0.07088 -0.04023 -0.42384 0.27726 0.00102 48 5 H 1S 0.00034 0.06929 0.08070 -0.02109 -0.00005 49 2S 0.12995 0.03790 -0.44937 0.33230 0.00089 50 6 H 1S 0.09908 0.01258 -0.08136 -0.07062 -0.08967 51 2S -0.18507 -0.17293 0.01690 0.20752 0.13827 52 7 H 1S 0.09983 0.01261 -0.08133 -0.07122 0.08952 53 2S -0.18880 -0.17325 0.01661 0.20862 -0.13617 54 8 O 1S -0.02069 -0.09709 0.06210 -0.11376 0.05472 55 2S -0.04460 -0.20547 -0.03612 -0.09116 0.03407 56 2PX -0.03416 -0.00232 0.04233 0.04620 -0.02247 57 2PY -0.00429 -0.02750 0.05065 -0.07992 0.03075 58 2PZ -0.03323 -0.00126 0.03430 0.01610 -0.02029 59 3S 0.30008 1.48027 -0.67412 1.52864 -0.67800 60 3PX -0.02489 -0.14864 0.04651 -0.11351 -0.04140 61 3PY 0.10781 0.36511 0.07389 0.10096 -0.06000 62 3PZ 0.01680 -0.05687 0.08287 0.00394 0.00956 63 4XX -0.00933 -0.26655 0.16918 -0.44144 0.23054 64 4YY -0.07647 -0.25402 0.41433 -0.46545 0.18667 65 4ZZ -0.04105 -0.31368 0.17561 -0.43633 0.19709 66 4XY -0.05016 -0.01907 0.14328 -0.01984 -0.03246 67 4XZ 0.06986 0.07574 0.01364 -0.13482 0.04327 68 4YZ -0.02859 0.01132 0.14898 -0.02470 -0.02484 69 9 O 1S -0.01725 -0.09691 0.06209 -0.11317 -0.05580 70 2S -0.03943 -0.20508 -0.03607 -0.09063 -0.03512 71 2PX -0.03479 -0.00229 0.04231 0.04589 0.02292 72 2PY 0.00295 0.02745 -0.05078 0.07953 0.03131 73 2PZ -0.03320 -0.00116 0.03419 0.01598 0.02052 74 3S 0.25433 1.47750 -0.67426 1.52132 0.69248 75 3PX -0.01737 -0.14817 0.04651 -0.11375 0.03990 76 3PY -0.10057 -0.36446 -0.07406 -0.10023 -0.06099 77 3PZ 0.02027 -0.05707 0.08275 0.00375 -0.01013 78 4XX 0.00093 -0.26605 0.16912 -0.43912 -0.23449 79 4YY -0.06580 -0.25346 0.41490 -0.46350 -0.19076 80 4ZZ -0.02939 -0.31323 0.17521 -0.43406 -0.20118 81 4XY 0.04869 0.01881 -0.14325 0.02033 -0.03230 82 4XZ 0.06781 0.07555 0.01342 -0.13437 -0.04418 83 4YZ 0.02781 -0.01133 -0.14849 0.02496 -0.02471 84 10 C 1S -0.14559 -0.21548 -0.11487 -0.13121 -0.11931 85 2S 0.90831 1.08825 0.64771 0.60182 0.82047 86 2PX -0.00321 0.01855 -0.01043 -0.04723 -0.01379 87 2PY 0.02253 0.00011 0.01530 -0.01475 -0.03991 88 2PZ -0.01929 0.03377 0.03520 0.03751 0.02207 89 3S 0.48408 0.94649 0.35440 0.53387 -0.07878 90 3PX 0.01726 -0.02331 0.07126 0.18498 0.21948 91 3PY -0.06840 -0.06749 -0.01892 -0.02619 -0.13402 92 3PZ 0.08794 -0.04588 0.02077 -0.07588 0.30240 93 4XX -0.57837 -0.82297 -0.44207 -0.48217 -0.48389 94 4YY -0.50070 -0.70347 -0.39453 -0.42415 -0.56288 95 4ZZ -0.56912 -0.80129 -0.46411 -0.45363 -0.46932 96 4XY 0.00715 -0.00232 -0.00010 -0.00636 0.01885 97 4XZ 0.00250 0.01459 -0.01204 0.01366 0.02771 98 4YZ 0.01472 0.01452 0.00134 0.04826 0.03791 99 11 C 1S -0.14569 -0.21544 -0.11496 -0.13220 0.11899 100 2S 0.90768 1.08762 0.64875 0.60862 -0.81959 101 2PX -0.00356 0.01853 -0.01036 -0.04729 0.01331 102 2PY -0.02235 -0.00014 -0.01534 0.01504 -0.03970 103 2PZ -0.01954 0.03379 0.03520 0.03769 -0.02207 104 3S 0.49075 0.94686 0.35380 0.53353 0.07864 105 3PX 0.01740 -0.02364 0.07069 0.18648 -0.21749 106 3PY 0.06699 0.06716 0.01882 0.02719 -0.13359 107 3PZ 0.08399 -0.04626 0.02168 -0.07312 -0.30269 108 4XX -0.57876 -0.82277 -0.44252 -0.48628 0.48292 109 4YY -0.50050 -0.70318 -0.39507 -0.42872 0.56186 110 4ZZ -0.56873 -0.80095 -0.46469 -0.45760 0.46888 111 4XY -0.00704 0.00235 0.00013 0.00624 0.01886 112 4XZ 0.00302 0.01463 -0.01217 0.01372 -0.02748 113 4YZ -0.01479 -0.01436 -0.00116 -0.04852 0.03749 114 12 C 1S -0.10997 -0.06750 -0.02797 -0.12777 0.19296 115 2S 0.69801 0.34302 0.06209 0.56082 -0.67272 116 2PX -0.05117 0.09097 -0.03144 -0.00751 0.09423 117 2PY -0.04685 0.05442 -0.00649 0.02434 -0.04382 118 2PZ -0.00542 0.10235 -0.00141 0.01728 0.02711 119 3S 0.23278 0.50294 0.05756 0.68572 -1.49125 120 3PX -0.03957 -0.16179 0.10925 0.07484 0.08086 121 3PY -0.00174 -0.15471 -0.10839 -0.10504 0.70424 122 3PZ -0.04040 -0.19944 0.06667 -0.13901 -0.01763 123 4XX -0.38453 -0.31963 -0.04974 -0.40425 0.60989 124 4YY -0.43568 -0.27931 -0.10322 -0.49699 0.60183 125 4ZZ -0.33295 -0.22117 -0.01349 -0.40838 0.54605 126 4XY 0.03487 -0.07456 -0.01692 -0.03121 -0.05363 127 4XZ 0.07288 -0.04758 0.02936 -0.03572 -0.13801 128 4YZ -0.00696 -0.09558 -0.01790 -0.00661 -0.01166 129 13 C 1S -0.19897 0.26091 -0.08419 -0.04619 0.23406 130 2S 1.35812 -1.42319 0.52341 0.31478 -1.43994 131 2PX -0.01073 0.10550 -0.01629 0.01653 0.05146 132 2PY -0.05870 0.05463 -0.03044 0.00840 -0.17032 133 2PZ 0.00903 0.06994 0.00813 0.04117 0.01027 134 3S 0.36215 -1.12969 0.30617 -0.07985 -0.43386 135 3PX -0.04078 -0.24741 0.00205 -0.08021 0.22211 136 3PY 0.01815 -0.03240 0.08999 -0.01351 0.12327 137 3PZ -0.06820 -0.16152 -0.04682 -0.08799 0.35765 138 4XX -0.78638 1.01446 -0.31819 -0.15356 0.89795 139 4YY -0.73279 0.88714 -0.30539 -0.16729 1.13779 140 4ZZ -0.78765 1.02353 -0.33779 -0.17612 0.89953 141 4XY -0.00303 0.02550 -0.00040 0.02782 0.02994 142 4XZ -0.01706 0.02815 -0.01097 0.00843 0.00822 143 4YZ 0.00212 0.03096 0.00876 0.04188 -0.00178 144 14 C 1S -0.19912 0.26109 -0.08437 -0.04469 -0.23407 145 2S 1.36200 -1.42425 0.52452 0.30559 1.44037 146 2PX -0.01088 0.10545 -0.01626 0.01683 -0.05116 147 2PY 0.05842 -0.05474 0.03029 -0.00739 -0.17056 148 2PZ 0.00884 0.06996 0.00819 0.04124 -0.00998 149 3S 0.35037 -1.13064 0.30717 -0.08118 0.43098 150 3PX -0.04534 -0.24737 0.00185 -0.07832 -0.22287 151 3PY -0.02345 0.03283 -0.08895 0.01354 0.12434 152 3PZ -0.07189 -0.16188 -0.04697 -0.08522 -0.35860 153 4XX -0.78788 1.01505 -0.31889 -0.14799 -0.89754 154 4YY -0.73518 0.88808 -0.30622 -0.15987 -1.13782 155 4ZZ -0.78874 1.02420 -0.33847 -0.17043 -0.89944 156 4XY 0.00330 -0.02569 0.00044 -0.02800 0.02929 157 4XZ -0.01769 0.02808 -0.01096 0.00839 -0.00790 158 4YZ -0.00159 -0.03127 -0.00867 -0.04183 -0.00262 159 15 C 1S -0.10984 -0.06737 -0.02814 -0.12631 -0.19471 160 2S 0.69410 0.34228 0.06339 0.55579 0.68182 161 2PX -0.05163 0.09105 -0.03149 -0.00701 -0.09420 162 2PY 0.04700 -0.05467 0.00653 -0.02398 -0.04411 163 2PZ -0.00575 0.10244 -0.00145 0.01745 -0.02713 164 3S 0.24265 0.50294 0.05758 0.67380 1.50156 165 3PX -0.03833 -0.16191 0.10865 0.07524 -0.07942 166 3PY 0.00827 0.15531 0.10772 0.09943 0.70563 167 3PZ -0.03859 -0.19911 0.06619 -0.13902 0.01806 168 4XX -0.38282 -0.31896 -0.05041 -0.39958 -0.61638 169 4YY -0.43427 -0.27922 -0.10402 -0.49254 -0.60843 170 4ZZ -0.33139 -0.22046 -0.01425 -0.40427 -0.55265 171 4XY -0.03507 0.07473 0.01681 0.03159 -0.05341 172 4XZ 0.07371 -0.04732 0.02943 -0.03656 0.13744 173 4YZ 0.00677 0.09570 0.01755 0.00647 -0.01192 174 16 H 1S 0.06241 0.06901 0.03393 0.02808 0.03721 175 2S -0.18259 -0.21815 -0.14876 -0.26669 -0.21484 176 17 H 1S 0.05463 0.05955 0.04201 0.05750 -0.08165 177 2S -0.17646 -0.22827 -0.07722 -0.01622 0.14897 178 18 H 1S 0.06192 0.03232 0.03186 0.04794 -0.07600 179 2S -0.09669 -0.01858 0.01577 -0.11162 -0.07000 180 19 H 1S 0.08720 -0.09944 0.02916 0.04050 -0.06146 181 2S -0.18480 0.14610 -0.12000 -0.09153 0.28226 182 20 H 1S 0.08716 -0.09952 0.02923 0.04012 0.06167 183 2S -0.18672 0.14617 -0.12001 -0.08951 -0.28267 184 21 H 1S 0.06187 0.03228 0.03195 0.04738 0.07644 185 2S -0.09478 -0.01843 0.01540 -0.11241 0.06860 186 22 H 1S 0.06150 0.06897 0.03414 0.02845 -0.03711 187 2S -0.18140 -0.21777 -0.14871 -0.26831 0.21327 188 23 H 1S 0.05435 0.05964 0.04206 0.05694 0.08193 189 2S -0.17711 -0.22842 -0.07688 -0.01495 -0.14830 186 187 188 189 V V V V Eigenvalues -- 4.44856 4.48935 4.64964 4.87450 1 1 C 1S -0.08858 0.00011 -0.00015 -0.00005 2 2S 0.39733 -0.00066 0.00061 0.00006 3 2PX 0.04050 -0.00002 0.00006 0.00008 4 2PY -0.00002 -0.01240 0.02390 -0.07387 5 2PZ -0.00768 0.00004 0.00007 -0.00010 6 3S 0.79277 -0.00145 0.00140 0.00040 7 3PX -0.21512 0.00024 -0.00029 -0.00043 8 3PY -0.00008 -0.15137 0.07407 -0.10258 9 3PZ 0.06629 -0.00020 -0.00021 0.00030 10 4XX -0.33188 0.00048 -0.00056 -0.00007 11 4YY -0.33324 0.00050 -0.00065 -0.00012 12 4ZZ -0.31751 0.00043 -0.00048 -0.00023 13 4XY 0.00003 0.01474 0.01886 0.00686 14 4XZ 0.00224 0.00005 0.00005 -0.00001 15 4YZ 0.00002 -0.00055 0.02226 -0.04358 16 2 C 1S 0.00674 0.17858 -0.24170 0.21150 17 2S 0.16353 -0.98287 0.91724 -0.15184 18 2PX -0.00795 0.01937 0.00526 -0.08686 19 2PY 0.00319 -0.09665 0.10307 -0.04930 20 2PZ -0.01502 0.02671 -0.11066 0.04971 21 3S -0.34898 -1.01718 3.28394 -5.19324 22 3PX 0.09720 0.41247 0.36050 -0.33755 23 3PY -0.12693 0.07925 -1.05996 1.23758 24 3PZ -0.04636 0.34442 0.93746 -1.67622 25 4XX -0.07425 0.72401 -0.85769 0.48359 26 4YY -0.01557 0.85140 -0.97536 0.67546 27 4ZZ -0.02017 0.68790 -0.84008 0.56786 28 4XY 0.01697 0.02054 0.00857 -0.00879 29 4XZ 0.01729 0.07024 0.00948 -0.01505 30 4YZ -0.00882 0.04308 -0.04822 0.04252 31 3 C 1S 0.00590 -0.17811 0.24153 -0.21123 32 2S 0.16703 0.98013 -0.91630 0.15213 33 2PX -0.00835 -0.01937 -0.00516 0.08710 34 2PY -0.00356 -0.09664 0.10304 -0.04899 35 2PZ -0.01522 -0.02688 0.11084 -0.04977 36 3S -0.34275 1.01524 -3.28268 5.19049 37 3PX 0.09407 -0.41290 -0.36027 0.33784 38 3PY 0.12831 0.07978 -1.05893 1.23403 39 3PZ -0.04705 -0.34421 -0.93983 1.67798 40 4XX -0.07719 -0.72188 0.85701 -0.48354 41 4YY -0.01917 -0.84985 0.97491 -0.67515 42 4ZZ -0.02306 -0.68593 0.83921 -0.56687 43 4XY -0.01690 0.02078 0.00861 -0.00891 44 4XZ 0.01679 -0.07020 -0.00940 0.01523 45 4YZ 0.00903 0.04264 -0.04790 0.04239 46 4 H 1S 0.02024 0.00001 0.00001 0.00003 47 2S -0.02662 0.00008 -0.00014 0.00020 48 5 H 1S -0.02602 0.00006 -0.00003 -0.00004 49 2S -0.23874 0.00040 -0.00012 -0.00040 50 6 H 1S 0.03116 0.03380 0.07905 0.01523 51 2S 0.07633 0.31729 0.14377 -0.19356 52 7 H 1S 0.03098 -0.03389 -0.07916 -0.01552 53 2S 0.07535 -0.31697 -0.14449 0.19395 54 8 O 1S 0.02226 0.02118 -0.07039 0.15859 55 2S 0.01362 -0.04398 -0.12983 0.41043 56 2PX 0.00747 -0.03173 0.02758 -0.06404 57 2PY 0.01801 0.02821 -0.03200 0.06993 58 2PZ 0.01785 -0.00968 0.01485 -0.00944 59 3S -0.29868 -0.07456 1.41290 -3.01503 60 3PX -0.05755 -0.15153 -0.21123 0.68372 61 3PY -0.08032 0.00453 0.18139 -0.45772 62 3PZ -0.09269 -0.14388 -0.03782 0.20485 63 4XX 0.09170 0.15302 -0.24657 0.44278 64 4YY 0.09680 0.07877 -0.24777 0.51744 65 4ZZ 0.06769 0.10271 -0.25718 0.55335 66 4XY 0.02018 -0.06399 0.02910 0.03263 67 4XZ 0.02602 0.09090 -0.09137 -0.00218 68 4YZ 0.01571 -0.05795 0.02231 -0.00443 69 9 O 1S 0.02252 -0.02144 0.07053 -0.15852 70 2S 0.01433 0.04370 0.12994 -0.41032 71 2PX 0.00745 0.03177 -0.02760 0.06401 72 2PY -0.01811 0.02832 -0.03197 0.06991 73 2PZ 0.01783 0.00971 -0.01488 0.00953 74 3S -0.30250 0.07816 -1.41477 3.01403 75 3PX -0.05645 0.15159 0.21148 -0.68384 76 3PY 0.08113 0.00363 0.18122 -0.45715 77 3PZ -0.09157 0.14398 0.03814 -0.20547 78 4XX 0.09217 -0.15414 0.24702 -0.44253 79 4YY 0.09769 -0.07942 0.24829 -0.51711 80 4ZZ 0.06846 -0.10371 0.25767 -0.55319 81 4XY -0.02059 -0.06389 0.02890 0.03261 82 4XZ 0.02539 -0.09119 0.09146 0.00226 83 4YZ -0.01594 -0.05789 0.02231 -0.00452 84 10 C 1S 0.16803 -0.21082 -0.29778 -0.02109 85 2S -0.86813 1.00903 1.24026 0.07139 86 2PX -0.01010 0.02441 -0.02136 0.03688 87 2PY -0.02341 -0.03248 -0.02931 0.01347 88 2PZ -0.07707 0.03364 0.10508 -0.09478 89 3S -1.27479 1.69517 2.92487 2.19419 90 3PX 0.00761 -0.11081 0.25108 -0.70051 91 3PY 0.12496 0.16513 0.46026 0.13084 92 3PZ 0.23293 -0.09216 -0.38934 -0.65235 93 4XX 0.64232 -0.75731 -1.00179 -0.04257 94 4YY 0.57667 -0.86762 -1.18679 -0.08422 95 4ZZ 0.75220 -0.74237 -1.07392 -0.10657 96 4XY 0.02889 -0.02901 -0.00101 -0.03458 97 4XZ 0.05167 0.00075 -0.01515 -0.05019 98 4YZ 0.09784 -0.01079 -0.07548 -0.09368 99 11 C 1S 0.16787 0.21024 0.29800 0.02099 100 2S -0.86675 -1.00626 -1.24123 -0.07119 101 2PX -0.01017 -0.02447 0.02144 -0.03677 102 2PY 0.02363 -0.03248 -0.02917 0.01342 103 2PZ -0.07687 -0.03350 -0.10527 0.09492 104 3S -1.27614 -1.69010 -2.92647 -2.19361 105 3PX 0.00846 0.11124 -0.25122 0.69929 106 3PY -0.12548 0.16561 0.45967 0.12899 107 3PZ 0.23346 0.09153 0.39030 0.65244 108 4XX 0.64148 0.75508 1.00262 0.04222 109 4YY 0.57605 0.86577 1.18770 0.08409 110 4ZZ 0.75130 0.73988 1.07469 0.10603 111 4XY -0.02906 -0.02884 -0.00097 -0.03447 112 4XZ 0.05147 -0.00100 0.01519 0.05011 113 4YZ -0.09820 -0.01027 -0.07548 -0.09363 114 12 C 1S -0.31054 0.01820 -0.06361 -0.39726 115 2S 1.68180 -0.21186 0.63713 0.86874 116 2PX 0.01678 -0.06182 0.02294 -0.03900 117 2PY 0.09738 -0.04336 0.02361 0.23815 118 2PZ 0.00159 -0.06097 0.02884 0.00259 119 3S 2.08698 -0.18483 0.58467 5.57598 120 3PX 0.10585 0.23120 -0.07580 0.02156 121 3PY -0.20723 0.16636 -0.01729 -2.17105 122 3PZ 0.09620 0.15205 0.18149 0.16533 123 4XX -1.20580 0.20973 -0.35355 -1.24788 124 4YY -1.19007 0.11419 -0.29850 -1.23866 125 4ZZ -1.30436 0.06319 -0.44447 -1.26318 126 4XY -0.03510 0.04980 0.04076 -0.05440 127 4XZ -0.10774 0.05003 -0.03863 -0.08166 128 4YZ 0.01174 0.09011 0.02074 -0.02977 129 13 C 1S 0.04201 -0.24239 0.03738 0.11015 130 2S -0.20803 1.19123 -0.30005 -0.33634 131 2PX 0.09740 -0.08964 0.01821 0.05848 132 2PY 0.08056 0.11205 -0.02017 0.02646 133 2PZ 0.08299 -0.06560 0.01304 0.07655 134 3S -0.59046 2.23918 -0.13934 -3.99508 135 3PX -0.15447 0.42232 0.08778 -1.25007 136 3PY -0.05473 -0.47993 -0.09270 0.81602 137 3PZ -0.11861 0.33623 0.07153 -1.24567 138 4XX 0.21638 -0.88324 0.17586 0.40006 139 4YY 0.17963 -1.09719 0.25488 0.47258 140 4ZZ 0.22181 -0.90463 0.16803 0.40649 141 4XY 0.10485 -0.05622 0.05234 0.12983 142 4XZ 0.07649 -0.02460 0.04133 0.07593 143 4YZ 0.07618 -0.05289 -0.00115 0.11043 144 14 C 1S 0.04362 0.24196 -0.03734 -0.11030 145 2S -0.21648 -1.18928 0.29989 0.33683 146 2PX 0.09778 0.08923 -0.01809 -0.05855 147 2PY -0.07985 0.11213 -0.02025 0.02667 148 2PZ 0.08320 0.06546 -0.01295 -0.07679 149 3S -0.60074 -2.23620 0.13778 3.99702 150 3PX -0.15534 -0.42177 -0.08814 1.25081 151 3PY 0.05242 -0.47899 -0.09198 0.81302 152 3PZ -0.11902 -0.33633 -0.07168 1.24807 153 4XX 0.22193 0.88140 -0.17559 -0.40043 154 4YY 0.18764 1.09585 -0.25483 -0.47366 155 4ZZ 0.22765 0.90268 -0.16764 -0.40668 156 4XY -0.10537 -0.05569 0.05216 0.12981 157 4XZ 0.07630 0.02418 -0.04110 -0.07568 158 4YZ -0.07655 -0.05237 -0.00137 0.11047 159 15 C 1S -0.30988 -0.01715 0.06296 0.39734 160 2S 1.68081 0.20587 -0.63370 -0.87012 161 2PX 0.01719 0.06181 -0.02312 0.03953 162 2PY -0.09749 -0.04316 0.02355 0.23832 163 2PZ 0.00173 0.06094 -0.02858 -0.00257 164 3S 2.08225 0.17757 -0.58079 -5.57587 165 3PX 0.10505 -0.23122 0.07538 -0.02290 166 3PY 0.20604 0.16609 -0.01739 -2.17210 167 3PZ 0.09638 -0.15282 -0.18191 -0.16817 168 4XX -1.20441 -0.20517 0.35085 1.24904 169 4YY -1.18832 -0.11037 0.29594 1.23900 170 4ZZ -1.30295 -0.05853 0.44193 1.26380 171 4XY 0.03540 0.04979 0.04072 -0.05461 172 4XZ -0.10841 -0.04952 0.03879 0.08138 173 4YZ -0.01110 0.09005 0.02041 -0.02984 174 16 H 1S -0.01873 0.00393 -0.06362 -0.04799 175 2S 0.21793 -0.17560 -0.41146 0.18226 176 17 H 1S -0.01377 0.00442 -0.00312 0.14581 177 2S 0.13810 0.27328 0.14869 0.16916 178 18 H 1S 0.05468 -0.03361 0.00484 0.08317 179 2S -0.30012 -0.04540 -0.07337 0.13391 180 19 H 1S 0.00560 0.07294 -0.00559 -0.04265 181 2S 0.02361 -0.06623 0.11400 -0.30466 182 20 H 1S 0.00514 -0.07279 0.00567 0.04275 183 2S 0.02458 0.06603 -0.11374 0.30481 184 21 H 1S 0.05468 0.03336 -0.00480 -0.08323 185 2S -0.29974 0.04654 0.07237 -0.13463 186 22 H 1S -0.01865 -0.00392 0.06360 0.04791 187 2S 0.21739 0.17443 0.41175 -0.18156 188 23 H 1S -0.01398 -0.00434 0.00313 -0.14579 189 2S 0.13777 -0.27361 -0.14864 -0.16927 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04980 2 2S -0.06512 0.34291 3 2PX -0.01455 0.02588 0.42800 4 2PY 0.00001 -0.00001 0.00000 0.29269 5 2PZ -0.01513 0.02463 -0.04321 -0.00014 0.42492 6 3S -0.14988 0.26011 0.04460 -0.00005 0.05591 7 3PX -0.00857 0.01869 0.15538 0.00000 -0.01403 8 3PY 0.00002 -0.00003 -0.00001 0.07095 -0.00007 9 3PZ -0.01235 0.02303 -0.00828 -0.00007 0.14521 10 4XX -0.01781 0.00026 0.02405 0.00000 -0.00913 11 4YY -0.01312 -0.01025 -0.01563 0.00005 -0.01615 12 4ZZ -0.01764 -0.00043 -0.01019 -0.00005 0.02328 13 4XY 0.00000 0.00000 0.00000 -0.02089 -0.00001 14 4XZ 0.00060 -0.00098 -0.01142 -0.00001 -0.01232 15 4YZ 0.00001 -0.00001 0.00000 -0.02049 -0.00006 16 2 C 1S -0.00315 0.00671 -0.01114 0.00218 -0.00866 17 2S 0.00630 -0.01755 0.02806 -0.00476 0.02120 18 2PX 0.00914 -0.02192 0.02081 -0.03536 0.03427 19 2PY -0.01014 0.03220 -0.01618 -0.02084 -0.02131 20 2PZ 0.00380 -0.01018 0.02269 -0.03818 0.00265 21 3S 0.00668 -0.01114 0.04029 0.01435 0.03384 22 3PX 0.00601 -0.01086 0.01477 -0.02865 0.02617 23 3PY -0.00710 0.01567 -0.00228 -0.02778 -0.00361 24 3PZ 0.00103 0.00198 0.01112 -0.02416 -0.00502 25 4XX -0.00035 0.00108 -0.00362 -0.00023 -0.00250 26 4YY 0.00096 -0.00240 0.00309 -0.00265 0.00291 27 4ZZ -0.00113 0.00264 -0.00370 0.00408 -0.00352 28 4XY 0.00146 -0.00346 0.00387 -0.00847 0.00432 29 4XZ -0.00001 0.00074 -0.00314 0.00028 -0.00326 30 4YZ 0.00168 -0.00394 0.00432 -0.00717 0.00376 31 3 C 1S -0.00316 0.00672 -0.01114 -0.00216 -0.00867 32 2S 0.00630 -0.01757 0.02807 0.00472 0.02123 33 2PX 0.00913 -0.02191 0.02079 0.03527 0.03435 34 2PY 0.01013 -0.03217 0.01613 -0.02094 0.02126 35 2PZ 0.00382 -0.01023 0.02274 0.03813 0.00274 36 3S 0.00670 -0.01118 0.04028 -0.01440 0.03381 37 3PX 0.00601 -0.01085 0.01472 0.02859 0.02621 38 3PY 0.00710 -0.01567 0.00222 -0.02782 0.00354 39 3PZ 0.00105 0.00196 0.01111 0.02412 -0.00500 40 4XX -0.00035 0.00109 -0.00363 0.00023 -0.00250 41 4YY 0.00097 -0.00241 0.00311 0.00267 0.00293 42 4ZZ -0.00114 0.00264 -0.00371 -0.00409 -0.00354 43 4XY -0.00146 0.00346 -0.00387 -0.00847 -0.00434 44 4XZ -0.00001 0.00075 -0.00315 -0.00030 -0.00327 45 4YZ -0.00168 0.00393 -0.00431 -0.00716 -0.00376 46 4 H 1S -0.05970 0.12410 0.27095 0.00002 -0.06529 47 2S -0.01231 0.03558 0.21703 0.00004 -0.07296 48 5 H 1S -0.05992 0.12294 -0.07206 -0.00025 0.26777 49 2S -0.01152 0.03387 -0.08270 -0.00020 0.21792 50 6 H 1S -0.00734 0.02026 -0.01910 0.03008 -0.01931 51 2S -0.00777 0.02245 -0.02695 0.03204 -0.03242 52 7 H 1S -0.00735 0.02026 -0.01913 -0.03005 -0.01938 53 2S -0.00777 0.02247 -0.02701 -0.03198 -0.03250 54 8 O 1S 0.00354 -0.00182 0.01530 0.02796 0.01503 55 2S -0.00655 0.00255 -0.03727 -0.06675 -0.03603 56 2PX -0.02525 0.05128 -0.05319 -0.12289 -0.05836 57 2PY -0.05973 0.13121 -0.13979 -0.21971 -0.14529 58 2PZ -0.02426 0.04948 -0.05341 -0.13963 -0.05285 59 3S 0.02100 -0.05475 -0.02478 -0.03595 -0.02668 60 3PX -0.00731 0.01641 -0.03751 -0.04933 -0.01739 61 3PY -0.03519 0.07585 -0.08015 -0.13378 -0.08595 62 3PZ -0.00648 0.01417 -0.01340 -0.06663 -0.03976 63 4XX 0.00031 -0.00092 0.00985 0.00248 0.00035 64 4YY -0.00711 0.01320 -0.01103 -0.01049 -0.01122 65 4ZZ 0.00032 -0.00063 -0.00020 0.00108 0.00932 66 4XY -0.00305 0.00578 0.00349 -0.00263 -0.00411 67 4XZ -0.00130 0.00170 0.00298 -0.00093 0.00265 68 4YZ -0.00369 0.00688 -0.00515 -0.00523 0.00217 69 9 O 1S 0.00354 -0.00182 0.01529 -0.02800 0.01499 70 2S -0.00656 0.00256 -0.03726 0.06683 -0.03592 71 2PX -0.02524 0.05127 -0.05312 0.12296 -0.05810 72 2PY 0.05979 -0.13137 0.13988 -0.22025 0.14504 73 2PZ -0.02416 0.04927 -0.05314 0.13938 -0.05232 74 3S 0.02100 -0.05476 -0.02477 0.03598 -0.02659 75 3PX -0.00730 0.01640 -0.03747 0.04933 -0.01726 76 3PY 0.03521 -0.07591 0.08017 -0.13406 0.08581 77 3PZ -0.00643 0.01404 -0.01323 0.06650 -0.03949 78 4XX 0.00031 -0.00092 0.00985 -0.00249 0.00035 79 4YY -0.00713 0.01323 -0.01104 0.01052 -0.01120 80 4ZZ 0.00033 -0.00065 -0.00018 -0.00111 0.00931 81 4XY 0.00305 -0.00578 -0.00350 -0.00263 0.00410 82 4XZ -0.00130 0.00169 0.00297 0.00092 0.00265 83 4YZ 0.00367 -0.00686 0.00513 -0.00521 -0.00223 84 10 C 1S -0.00065 0.00156 -0.00189 0.00001 0.00280 85 2S 0.00136 -0.00372 0.00416 0.00041 -0.00422 86 2PX 0.00329 -0.00907 0.00786 0.00187 -0.01833 87 2PY -0.00005 -0.00032 0.00096 0.00004 0.00433 88 2PZ 0.00042 -0.00082 0.00237 0.00246 -0.00494 89 3S 0.00214 -0.00212 0.00323 -0.00567 -0.01749 90 3PX 0.00092 -0.00274 0.00253 0.00022 -0.00967 91 3PY -0.00061 0.00100 -0.00028 -0.00102 0.00548 92 3PZ -0.00087 0.00005 -0.00166 0.00024 0.00070 93 4XX -0.00002 -0.00013 -0.00008 0.00010 -0.00011 94 4YY 0.00007 -0.00026 0.00029 -0.00006 0.00016 95 4ZZ -0.00007 0.00031 -0.00045 -0.00004 0.00026 96 4XY -0.00013 0.00022 -0.00040 -0.00023 0.00062 97 4XZ 0.00031 -0.00060 0.00058 0.00013 -0.00055 98 4YZ 0.00004 -0.00002 0.00003 -0.00015 0.00014 99 11 C 1S -0.00065 0.00156 -0.00189 -0.00001 0.00280 100 2S 0.00136 -0.00372 0.00416 -0.00040 -0.00422 101 2PX 0.00329 -0.00906 0.00786 -0.00183 -0.01833 102 2PY 0.00005 0.00032 -0.00096 0.00006 -0.00432 103 2PZ 0.00042 -0.00083 0.00237 -0.00245 -0.00496 104 3S 0.00215 -0.00211 0.00321 0.00570 -0.01752 105 3PX 0.00093 -0.00274 0.00253 -0.00021 -0.00967 106 3PY 0.00061 -0.00100 0.00027 -0.00102 -0.00547 107 3PZ -0.00086 0.00003 -0.00163 -0.00025 0.00069 108 4XX -0.00002 -0.00013 -0.00008 -0.00010 -0.00011 109 4YY 0.00007 -0.00026 0.00029 0.00006 0.00016 110 4ZZ -0.00007 0.00031 -0.00045 0.00004 0.00025 111 4XY 0.00013 -0.00022 0.00040 -0.00023 -0.00061 112 4XZ 0.00031 -0.00060 0.00058 -0.00013 -0.00055 113 4YZ -0.00004 0.00002 -0.00003 -0.00015 -0.00015 114 12 C 1S 0.00031 -0.00014 0.00106 -0.00029 -0.00089 115 2S 0.00016 0.00012 -0.00104 0.00035 0.00171 116 2PX -0.00231 0.00529 -0.00790 0.00364 -0.00117 117 2PY 0.00028 -0.00125 0.00130 0.00068 0.00103 118 2PZ 0.00028 -0.00036 0.00107 0.00185 0.00274 119 3S -0.00427 0.00569 -0.01578 0.00790 0.01039 120 3PX -0.00077 0.00091 -0.00102 -0.00266 -0.00061 121 3PY 0.00191 -0.00096 0.00453 0.00143 -0.00643 122 3PZ 0.00079 -0.00392 0.00867 -0.00229 0.00420 123 4XX 0.00004 0.00020 0.00021 -0.00035 -0.00101 124 4YY 0.00013 -0.00018 0.00006 0.00002 0.00037 125 4ZZ 0.00003 0.00009 -0.00010 0.00026 0.00014 126 4XY 0.00003 0.00003 -0.00012 -0.00017 0.00014 127 4XZ 0.00016 -0.00059 0.00040 -0.00029 0.00019 128 4YZ 0.00007 -0.00011 0.00005 -0.00002 -0.00016 129 13 C 1S -0.00034 0.00067 -0.00090 0.00109 0.00032 130 2S 0.00050 -0.00179 0.00226 -0.00157 0.00003 131 2PX 0.00186 -0.00526 0.00498 -0.00105 0.00697 132 2PY 0.00057 -0.00021 0.00063 -0.00156 -0.00135 133 2PZ -0.00049 0.00169 -0.00144 -0.00200 -0.00801 134 3S 0.00279 -0.00557 0.01186 -0.00972 -0.00520 135 3PX 0.00244 -0.00497 0.00678 -0.00405 0.00458 136 3PY 0.00033 -0.00172 0.00379 -0.00215 -0.00088 137 3PZ -0.00011 0.00179 -0.00028 -0.00346 -0.00843 138 4XX -0.00014 0.00027 -0.00038 0.00025 -0.00017 139 4YY -0.00001 -0.00017 0.00030 0.00004 0.00010 140 4ZZ -0.00005 0.00000 0.00020 0.00020 0.00011 141 4XY -0.00008 0.00016 -0.00013 -0.00006 -0.00029 142 4XZ 0.00009 -0.00011 0.00023 -0.00024 0.00014 143 4YZ 0.00010 -0.00026 0.00037 -0.00019 0.00024 144 14 C 1S -0.00034 0.00067 -0.00089 -0.00109 0.00031 145 2S 0.00050 -0.00179 0.00226 0.00156 0.00003 146 2PX 0.00186 -0.00524 0.00497 0.00102 0.00697 147 2PY -0.00057 0.00022 -0.00063 -0.00156 0.00135 148 2PZ -0.00048 0.00168 -0.00143 0.00201 -0.00801 149 3S 0.00278 -0.00556 0.01183 0.00972 -0.00514 150 3PX 0.00243 -0.00495 0.00674 0.00402 0.00461 151 3PY -0.00033 0.00171 -0.00378 -0.00215 0.00089 152 3PZ -0.00011 0.00178 -0.00029 0.00348 -0.00841 153 4XX -0.00014 0.00027 -0.00038 -0.00024 -0.00017 154 4YY -0.00001 -0.00017 0.00031 -0.00004 0.00010 155 4ZZ -0.00005 0.00000 0.00020 -0.00020 0.00011 156 4XY 0.00008 -0.00017 0.00014 -0.00006 0.00029 157 4XZ 0.00009 -0.00011 0.00022 0.00024 0.00014 158 4YZ -0.00010 0.00026 -0.00037 -0.00019 -0.00024 159 15 C 1S 0.00031 -0.00014 0.00106 0.00029 -0.00089 160 2S 0.00016 0.00011 -0.00104 -0.00035 0.00172 161 2PX -0.00230 0.00528 -0.00789 -0.00362 -0.00116 162 2PY -0.00028 0.00125 -0.00129 0.00069 -0.00103 163 2PZ 0.00028 -0.00036 0.00106 -0.00186 0.00273 164 3S -0.00426 0.00569 -0.01576 -0.00790 0.01034 165 3PX -0.00078 0.00093 -0.00106 0.00267 -0.00058 166 3PY -0.00192 0.00098 -0.00454 0.00139 0.00639 167 3PZ 0.00078 -0.00391 0.00863 0.00227 0.00421 168 4XX 0.00004 0.00020 0.00021 0.00035 -0.00101 169 4YY 0.00013 -0.00018 0.00006 -0.00002 0.00037 170 4ZZ 0.00003 0.00009 -0.00010 -0.00026 0.00014 171 4XY -0.00003 -0.00003 0.00012 -0.00017 -0.00013 172 4XZ 0.00016 -0.00059 0.00040 0.00029 0.00018 173 4YZ -0.00007 0.00011 -0.00005 -0.00002 0.00016 174 16 H 1S 0.00189 -0.00551 0.00398 0.00121 -0.00843 175 2S 0.00272 -0.00662 0.00749 0.00479 -0.00090 176 17 H 1S -0.00112 0.00309 -0.00253 -0.00028 0.00309 177 2S -0.00173 0.00488 -0.00484 -0.00067 0.00345 178 18 H 1S 0.00003 -0.00057 -0.00048 0.00079 0.00234 179 2S 0.00032 -0.00251 0.00236 -0.00312 0.00528 180 19 H 1S 0.00003 0.00031 -0.00016 0.00010 0.00118 181 2S -0.00020 0.00145 -0.00178 0.00108 0.00026 182 20 H 1S 0.00003 0.00031 -0.00016 -0.00010 0.00118 183 2S -0.00020 0.00145 -0.00178 -0.00108 0.00027 184 21 H 1S 0.00003 -0.00057 -0.00048 -0.00079 0.00233 185 2S 0.00032 -0.00250 0.00236 0.00310 0.00526 186 22 H 1S 0.00189 -0.00551 0.00398 -0.00120 -0.00843 187 2S 0.00272 -0.00660 0.00748 -0.00478 -0.00091 188 23 H 1S -0.00112 0.00309 -0.00252 0.00028 0.00309 189 2S -0.00173 0.00488 -0.00482 0.00067 0.00346 6 7 8 9 10 6 3S 0.23348 7 3PX 0.01607 0.06206 8 3PY -0.00002 0.00000 0.02606 9 3PZ 0.02152 -0.00376 -0.00004 0.06494 10 4XX 0.00239 0.00680 0.00000 0.00047 0.00335 11 4YY -0.01289 -0.00513 0.00001 -0.00463 -0.00124 12 4ZZ 0.00320 -0.00204 -0.00001 0.00358 -0.00166 13 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 14 4XZ -0.00369 -0.00378 0.00000 -0.00399 -0.00011 15 4YZ -0.00002 0.00000 -0.00288 -0.00001 0.00000 16 2 C 1S 0.00987 -0.00779 0.00140 -0.00626 -0.00162 17 2S -0.01224 0.01317 -0.00394 0.01178 0.00400 18 2PX -0.04433 0.01209 -0.03160 0.03278 0.00735 19 2PY 0.05398 -0.01702 -0.00039 -0.02176 0.00166 20 2PZ -0.00795 0.01127 -0.03293 -0.00874 0.00610 21 3S 0.00701 0.01714 0.00616 0.00195 0.00033 22 3PX -0.01790 0.00545 -0.00962 0.02104 0.00299 23 3PY 0.02482 -0.00313 -0.00231 -0.01080 -0.00047 24 3PZ 0.01203 0.00395 -0.00878 -0.01368 0.00146 25 4XX -0.00051 0.00005 -0.00246 -0.00320 -0.00073 26 4YY -0.00181 0.00127 0.00102 0.00131 -0.00007 27 4ZZ 0.00211 -0.00287 0.00153 0.00096 0.00058 28 4XY -0.00258 0.00192 -0.00349 0.00042 -0.00016 29 4XZ -0.00120 -0.00119 -0.00166 0.00022 0.00060 30 4YZ -0.00487 0.00177 -0.00356 0.00289 0.00033 31 3 C 1S 0.00989 -0.00779 -0.00138 -0.00627 -0.00162 32 2S -0.01227 0.01318 0.00392 0.01182 0.00400 33 2PX -0.04433 0.01209 0.03150 0.03282 0.00734 34 2PY -0.05396 0.01700 -0.00049 0.02177 -0.00167 35 2PZ -0.00803 0.01132 0.03295 -0.00865 0.00611 36 3S 0.00695 0.01714 -0.00615 0.00196 0.00033 37 3PX -0.01789 0.00542 0.00955 0.02105 0.00298 38 3PY -0.02482 0.00311 -0.00235 0.01079 0.00046 39 3PZ 0.01202 0.00397 0.00881 -0.01369 0.00145 40 4XX -0.00050 0.00005 0.00246 -0.00320 -0.00073 41 4YY -0.00182 0.00128 -0.00101 0.00132 -0.00007 42 4ZZ 0.00211 -0.00288 -0.00153 0.00095 0.00058 43 4XY 0.00259 -0.00192 -0.00350 -0.00043 0.00016 44 4XZ -0.00119 -0.00119 0.00166 0.00021 0.00060 45 4YZ 0.00486 -0.00177 -0.00356 -0.00290 -0.00034 46 4 H 1S 0.10661 0.09599 -0.00002 -0.00319 0.02033 47 2S 0.03009 0.06959 -0.00001 0.00207 0.02111 48 5 H 1S 0.11639 -0.01750 -0.00008 0.08285 -0.01122 49 2S 0.04306 -0.01691 -0.00005 0.04492 -0.01622 50 6 H 1S 0.02998 -0.01340 0.02407 -0.00660 -0.00057 51 2S 0.02715 -0.01775 0.02345 -0.00693 0.00091 52 7 H 1S 0.02999 -0.01340 -0.02407 -0.00667 -0.00057 53 2S 0.02717 -0.01776 -0.02344 -0.00701 0.00090 54 8 O 1S 0.02924 -0.00403 0.00234 -0.00333 0.00248 55 2S -0.07391 0.00862 -0.00203 0.00685 -0.00539 56 2PX 0.03116 0.00235 -0.04745 -0.06075 -0.02408 57 2PY 0.09638 -0.05243 -0.01927 -0.05205 0.00103 58 2PZ 0.02275 -0.04084 -0.06256 0.03529 0.00835 59 3S -0.13767 0.01707 0.00627 0.01927 -0.00774 60 3PX 0.00868 0.00188 -0.02066 -0.03709 -0.01644 61 3PY 0.05609 -0.03030 -0.00867 -0.03010 0.00130 62 3PZ -0.00197 -0.02005 -0.03359 0.02602 0.00819 63 4XX 0.00126 0.00281 0.00039 0.00025 0.00094 64 4YY 0.00986 -0.00395 -0.00111 -0.00408 -0.00003 65 4ZZ 0.00119 -0.00003 -0.00050 0.00221 -0.00048 66 4XY 0.00446 0.00213 -0.00188 -0.00299 -0.00079 67 4XZ 0.00062 0.00170 0.00024 0.00123 0.00011 68 4YZ 0.00523 -0.00268 -0.00254 0.00262 0.00001 69 9 O 1S 0.02924 -0.00403 -0.00234 -0.00333 0.00248 70 2S -0.07391 0.00863 0.00203 0.00686 -0.00540 71 2PX 0.03116 0.00240 0.04757 -0.06068 -0.02408 72 2PY -0.09646 0.05249 -0.01948 0.05198 -0.00103 73 2PZ 0.02262 -0.04077 0.06250 0.03554 0.00834 74 3S -0.13768 0.01708 -0.00630 0.01927 -0.00775 75 3PX 0.00867 0.00191 0.02073 -0.03706 -0.01644 76 3PY -0.05611 0.03033 -0.00878 0.03006 -0.00130 77 3PZ -0.00205 -0.02001 0.03355 0.02618 0.00819 78 4XX 0.00126 0.00281 -0.00040 0.00025 0.00094 79 4YY 0.00988 -0.00396 0.00112 -0.00407 -0.00003 80 4ZZ 0.00117 -0.00003 0.00049 0.00220 -0.00048 81 4XY -0.00446 -0.00214 -0.00188 0.00298 0.00079 82 4XZ 0.00061 0.00170 -0.00025 0.00123 0.00011 83 4YZ -0.00522 0.00267 -0.00254 -0.00264 -0.00001 84 10 C 1S 0.00356 0.00052 0.00086 0.00190 -0.00032 85 2S -0.00478 -0.00168 -0.00110 -0.00207 0.00025 86 2PX -0.01117 -0.00735 -0.00493 -0.01919 0.00064 87 2PY 0.00020 -0.00475 0.00070 0.00416 0.00036 88 2PZ -0.00240 0.00092 0.00068 -0.00708 0.00001 89 3S -0.00294 -0.00221 -0.00041 -0.00572 0.00117 90 3PX -0.00371 -0.00300 0.00016 -0.01055 -0.00002 91 3PY 0.00052 -0.00296 -0.00062 0.00459 0.00041 92 3PZ 0.00041 0.00091 0.00171 -0.00643 -0.00132 93 4XX -0.00031 -0.00023 -0.00022 -0.00043 0.00004 94 4YY -0.00036 -0.00004 -0.00001 0.00024 0.00000 95 4ZZ 0.00070 0.00034 0.00011 -0.00014 -0.00014 96 4XY 0.00022 -0.00002 0.00030 0.00032 -0.00004 97 4XZ -0.00098 -0.00021 -0.00028 -0.00007 0.00008 98 4YZ -0.00007 -0.00001 -0.00003 0.00027 0.00003 99 11 C 1S 0.00356 0.00052 -0.00086 0.00189 -0.00032 100 2S -0.00478 -0.00167 0.00110 -0.00206 0.00025 101 2PX -0.01117 -0.00735 0.00497 -0.01918 0.00064 102 2PY -0.00019 0.00476 0.00071 -0.00414 -0.00036 103 2PZ -0.00240 0.00092 -0.00066 -0.00711 0.00001 104 3S -0.00294 -0.00224 0.00042 -0.00571 0.00118 105 3PX -0.00371 -0.00299 -0.00014 -0.01056 -0.00002 106 3PY -0.00052 0.00296 -0.00060 -0.00458 -0.00041 107 3PZ 0.00039 0.00093 -0.00170 -0.00646 -0.00132 108 4XX -0.00031 -0.00023 0.00022 -0.00043 0.00004 109 4YY -0.00036 -0.00004 0.00001 0.00024 0.00000 110 4ZZ 0.00070 0.00033 -0.00011 -0.00014 -0.00014 111 4XY -0.00022 0.00002 0.00030 -0.00032 0.00004 112 4XZ -0.00098 -0.00021 0.00028 -0.00007 0.00008 113 4YZ 0.00006 0.00000 -0.00003 -0.00027 -0.00003 114 12 C 1S -0.00167 0.00070 0.00010 -0.00012 0.00047 115 2S -0.00067 0.00066 -0.00080 0.00144 -0.00028 116 2PX 0.01411 -0.00055 -0.00117 -0.01063 -0.00261 117 2PY -0.00313 -0.00011 -0.00035 0.00170 0.00032 118 2PZ -0.00050 0.00162 0.00114 0.00865 0.00062 119 3S 0.00770 -0.00048 -0.00406 -0.00687 -0.00399 120 3PX 0.00507 0.00104 -0.00168 -0.00524 -0.00129 121 3PY -0.00321 -0.00156 0.00206 0.00534 0.00246 122 3PZ -0.00671 0.00252 0.00054 0.00993 0.00156 123 4XX 0.00069 -0.00030 0.00023 -0.00113 0.00006 124 4YY -0.00020 -0.00012 -0.00009 0.00041 0.00002 125 4ZZ -0.00002 0.00010 0.00009 0.00050 0.00004 126 4XY -0.00016 -0.00009 -0.00006 0.00026 0.00004 127 4XZ -0.00113 0.00002 -0.00014 0.00024 0.00007 128 4YZ -0.00013 0.00009 0.00004 -0.00028 -0.00002 129 13 C 1S 0.00165 0.00030 0.00028 -0.00027 -0.00023 130 2S -0.00332 -0.00055 -0.00057 0.00123 0.00067 131 2PX -0.01105 0.00235 -0.00143 0.01152 0.00161 132 2PY -0.00436 0.00139 -0.00024 -0.00190 0.00012 133 2PZ 0.00236 -0.00356 0.00168 -0.00959 -0.00048 134 3S -0.00762 0.00087 0.00170 0.00310 0.00206 135 3PX -0.00957 0.00232 -0.00069 0.01176 0.00194 136 3PY -0.00351 0.00135 -0.00043 -0.00035 0.00033 137 3PZ 0.00354 -0.00239 0.00244 -0.00790 -0.00015 138 4XX 0.00052 0.00000 -0.00004 -0.00058 -0.00011 139 4YY -0.00031 -0.00001 -0.00003 0.00029 0.00009 140 4ZZ -0.00026 0.00012 0.00002 0.00067 0.00013 141 4XY 0.00027 -0.00013 -0.00009 -0.00046 -0.00005 142 4XZ -0.00021 0.00011 -0.00008 0.00021 0.00004 143 4YZ -0.00048 0.00014 0.00011 0.00057 0.00009 144 14 C 1S 0.00165 0.00030 -0.00028 -0.00027 -0.00023 145 2S -0.00331 -0.00055 0.00056 0.00123 0.00067 146 2PX -0.01100 0.00236 0.00139 0.01150 0.00161 147 2PY 0.00436 -0.00138 -0.00024 0.00191 -0.00012 148 2PZ 0.00234 -0.00356 -0.00165 -0.00959 -0.00048 149 3S -0.00760 0.00089 -0.00171 0.00305 0.00205 150 3PX -0.00952 0.00233 0.00066 0.01172 0.00193 151 3PY 0.00351 -0.00133 -0.00043 0.00034 -0.00033 152 3PZ 0.00352 -0.00239 -0.00241 -0.00790 -0.00016 153 4XX 0.00052 0.00000 0.00004 -0.00057 -0.00011 154 4YY -0.00031 -0.00001 0.00003 0.00029 0.00009 155 4ZZ -0.00026 0.00012 -0.00003 0.00067 0.00013 156 4XY -0.00027 0.00013 -0.00009 0.00047 0.00005 157 4XZ -0.00021 0.00011 0.00008 0.00021 0.00004 158 4YZ 0.00048 -0.00014 0.00011 -0.00057 -0.00009 159 15 C 1S -0.00167 0.00070 -0.00010 -0.00013 0.00047 160 2S -0.00067 0.00067 0.00080 0.00145 -0.00028 161 2PX 0.01412 -0.00053 0.00121 -0.01061 -0.00260 162 2PY 0.00313 0.00011 -0.00034 -0.00170 -0.00032 163 2PZ -0.00051 0.00160 -0.00116 0.00865 0.00062 164 3S 0.00771 -0.00050 0.00407 -0.00683 -0.00397 165 3PX 0.00512 0.00104 0.00170 -0.00526 -0.00129 166 3PY 0.00323 0.00154 0.00207 -0.00532 -0.00246 167 3PZ -0.00671 0.00250 -0.00056 0.00991 0.00156 168 4XX 0.00069 -0.00030 -0.00023 -0.00113 0.00006 169 4YY -0.00020 -0.00012 0.00008 0.00041 0.00002 170 4ZZ -0.00002 0.00010 -0.00009 0.00050 0.00004 171 4XY 0.00016 0.00009 -0.00006 -0.00026 -0.00004 172 4XZ -0.00112 0.00002 0.00014 0.00024 0.00007 173 4YZ 0.00013 -0.00009 0.00004 0.00028 0.00002 174 16 H 1S -0.00813 -0.00445 -0.00431 -0.00992 0.00060 175 2S -0.01073 -0.00291 -0.00730 0.00070 0.00161 176 17 H 1S 0.00385 0.00343 -0.00247 0.00142 -0.00055 177 2S 0.00721 0.00265 -0.00303 -0.00121 -0.00102 178 18 H 1S -0.00148 -0.00031 -0.00086 0.00146 -0.00016 179 2S -0.00319 0.00078 -0.00100 0.00219 -0.00032 180 19 H 1S 0.00014 0.00114 -0.00068 0.00049 -0.00009 181 2S 0.00175 0.00061 -0.00008 0.00033 -0.00015 182 20 H 1S 0.00014 0.00114 0.00068 0.00049 -0.00009 183 2S 0.00175 0.00061 0.00008 0.00033 -0.00015 184 21 H 1S -0.00147 -0.00031 0.00086 0.00146 -0.00016 185 2S -0.00318 0.00077 0.00099 0.00219 -0.00032 186 22 H 1S -0.00813 -0.00445 0.00432 -0.00991 0.00060 187 2S -0.01071 -0.00292 0.00729 0.00070 0.00160 188 23 H 1S 0.00385 0.00343 0.00247 0.00143 -0.00055 189 2S 0.00721 0.00267 0.00304 -0.00120 -0.00102 11 12 13 14 15 11 4YY 0.00343 12 4ZZ -0.00138 0.00350 13 4XY 0.00000 0.00000 0.00248 14 4XZ 0.00051 -0.00014 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00102 0.00000 0.00274 16 2 C 1S 0.00217 -0.00094 0.00103 -0.00004 0.00000 17 2S -0.00464 0.00176 -0.00239 0.00046 0.00011 18 2PX -0.00888 0.00478 -0.00016 0.00443 -0.00420 19 2PY -0.00517 0.00206 0.00067 -0.00026 0.00249 20 2PZ -0.00719 0.00340 -0.00422 0.00260 0.00144 21 3S -0.00421 0.00360 -0.00110 -0.00244 -0.00006 22 3PX -0.00355 0.00141 0.00345 0.00084 -0.00061 23 3PY -0.00211 0.00190 0.00191 -0.00049 0.00298 24 3PZ -0.00333 0.00199 0.00079 0.00028 0.00240 25 4XX -0.00023 0.00112 0.00018 0.00044 -0.00103 26 4YY 0.00019 -0.00013 0.00054 -0.00030 0.00052 27 4ZZ 0.00040 -0.00110 -0.00069 0.00005 0.00028 28 4XY -0.00003 0.00034 0.00038 -0.00031 0.00013 29 4XZ -0.00024 -0.00016 -0.00063 0.00052 -0.00021 30 4YZ 0.00008 -0.00022 -0.00005 -0.00015 0.00040 31 3 C 1S 0.00217 -0.00094 -0.00103 -0.00005 0.00001 32 2S -0.00464 0.00176 0.00239 0.00046 -0.00012 33 2PX -0.00889 0.00480 0.00014 0.00444 0.00417 34 2PY 0.00518 -0.00206 0.00067 0.00026 0.00251 35 2PZ -0.00718 0.00339 0.00422 0.00261 -0.00146 36 3S -0.00421 0.00361 0.00110 -0.00243 0.00005 37 3PX -0.00355 0.00142 -0.00345 0.00084 0.00060 38 3PY 0.00211 -0.00189 0.00191 0.00050 0.00299 39 3PZ -0.00332 0.00199 -0.00079 0.00028 -0.00241 40 4XX -0.00023 0.00112 -0.00018 0.00044 0.00103 41 4YY 0.00019 -0.00013 -0.00054 -0.00030 -0.00052 42 4ZZ 0.00040 -0.00110 0.00069 0.00005 -0.00027 43 4XY 0.00003 -0.00034 0.00038 0.00031 0.00013 44 4XZ -0.00024 -0.00016 0.00063 0.00052 0.00022 45 4YZ -0.00008 0.00022 -0.00005 0.00015 0.00040 46 4 H 1S -0.01191 -0.01176 0.00000 -0.00524 0.00000 47 2S -0.00689 -0.01530 0.00000 -0.00339 0.00001 48 5 H 1S -0.01262 0.02042 0.00001 -0.00574 -0.00004 49 2S -0.00902 0.02417 0.00001 -0.00382 -0.00004 50 6 H 1S 0.00081 -0.00195 -0.00002 -0.00069 0.00063 51 2S 0.00129 -0.00371 0.00014 0.00044 0.00038 52 7 H 1S 0.00081 -0.00195 0.00002 -0.00069 -0.00062 53 2S 0.00129 -0.00370 -0.00015 0.00044 -0.00037 54 8 O 1S -0.00615 0.00216 -0.00391 -0.00149 -0.00458 55 2S 0.01469 -0.00416 0.00924 0.00369 0.01107 56 2PX 0.01376 0.00782 -0.00687 -0.00133 0.01704 57 2PY -0.00409 0.00114 0.01983 0.01288 0.02150 58 2PZ 0.01597 -0.02693 0.01750 -0.00132 -0.00882 59 3S 0.02321 -0.00866 0.00751 0.00156 0.00929 60 3PX 0.00748 0.00799 -0.00700 -0.00097 0.01035 61 3PY -0.00303 0.00071 0.01252 0.00777 0.01359 62 3PZ 0.00989 -0.01914 0.01069 -0.00087 -0.00783 63 4XX -0.00058 -0.00039 0.00007 -0.00035 -0.00048 64 4YY -0.00031 0.00013 0.00082 0.00098 0.00102 65 4ZZ -0.00042 0.00081 -0.00036 -0.00037 -0.00007 66 4XY 0.00053 0.00004 -0.00052 -0.00029 0.00044 67 4XZ -0.00031 0.00027 0.00012 -0.00004 0.00032 68 4YZ 0.00060 -0.00083 0.00065 -0.00020 -0.00038 69 9 O 1S -0.00616 0.00217 0.00392 -0.00149 0.00457 70 2S 0.01473 -0.00419 -0.00925 0.00367 -0.01103 71 2PX 0.01380 0.00778 0.00689 -0.00132 -0.01702 72 2PY 0.00400 -0.00103 0.01988 -0.01284 0.02150 73 2PZ 0.01596 -0.02692 -0.01747 -0.00137 0.00896 74 3S 0.02323 -0.00868 -0.00751 0.00154 -0.00923 75 3PX 0.00751 0.00796 0.00701 -0.00096 -0.01035 76 3PY 0.00298 -0.00065 0.01255 -0.00775 0.01359 77 3PZ 0.00988 -0.01913 -0.01067 -0.00090 0.00792 78 4XX -0.00058 -0.00039 -0.00007 -0.00035 0.00048 79 4YY -0.00031 0.00013 -0.00082 0.00098 -0.00102 80 4ZZ -0.00043 0.00081 0.00037 -0.00037 0.00007 81 4XY -0.00054 -0.00004 -0.00053 0.00029 0.00044 82 4XZ -0.00031 0.00027 -0.00012 -0.00004 -0.00032 83 4YZ -0.00060 0.00083 0.00065 0.00020 -0.00038 84 10 C 1S -0.00006 0.00026 0.00015 0.00001 -0.00031 85 2S 0.00027 -0.00041 -0.00060 -0.00004 0.00062 86 2PX 0.00022 -0.00038 -0.00009 -0.00050 0.00027 87 2PY 0.00026 -0.00035 0.00014 0.00006 -0.00019 88 2PZ -0.00012 -0.00005 0.00029 0.00002 -0.00046 89 3S -0.00037 -0.00067 -0.00087 0.00078 0.00190 90 3PX -0.00007 0.00030 -0.00002 -0.00006 0.00109 91 3PY 0.00036 -0.00069 0.00095 -0.00017 -0.00100 92 3PZ -0.00059 0.00184 -0.00079 0.00014 0.00153 93 4XX -0.00002 -0.00001 0.00006 -0.00002 -0.00005 94 4YY 0.00003 -0.00002 0.00003 0.00000 -0.00004 95 4ZZ -0.00003 0.00014 -0.00009 0.00001 0.00005 96 4XY -0.00002 0.00004 0.00003 0.00000 -0.00003 97 4XZ 0.00005 -0.00010 0.00001 -0.00002 -0.00002 98 4YZ 0.00002 -0.00005 -0.00001 0.00000 0.00002 99 11 C 1S -0.00006 0.00026 -0.00015 0.00001 0.00031 100 2S 0.00027 -0.00041 0.00060 -0.00004 -0.00062 101 2PX 0.00022 -0.00038 0.00009 -0.00050 -0.00027 102 2PY -0.00026 0.00035 0.00014 -0.00006 -0.00019 103 2PZ -0.00012 -0.00005 -0.00029 0.00002 0.00046 104 3S -0.00037 -0.00069 0.00087 0.00079 -0.00189 105 3PX -0.00006 0.00030 0.00002 -0.00006 -0.00109 106 3PY -0.00036 0.00068 0.00095 0.00017 -0.00100 107 3PZ -0.00059 0.00184 0.00079 0.00014 -0.00153 108 4XX -0.00002 -0.00001 -0.00006 -0.00002 0.00005 109 4YY 0.00003 -0.00002 -0.00003 0.00000 0.00004 110 4ZZ -0.00003 0.00014 0.00009 0.00001 -0.00005 111 4XY 0.00002 -0.00004 0.00003 0.00000 -0.00003 112 4XZ 0.00005 -0.00010 -0.00001 -0.00002 0.00002 113 4YZ -0.00002 0.00005 -0.00001 0.00000 0.00002 114 12 C 1S 0.00012 -0.00034 -0.00036 -0.00011 0.00050 115 2S -0.00013 0.00032 0.00075 0.00015 -0.00078 116 2PX -0.00034 0.00260 0.00234 0.00004 -0.00242 117 2PY 0.00024 -0.00051 -0.00068 0.00016 0.00047 118 2PZ 0.00036 -0.00089 -0.00100 -0.00005 0.00097 119 3S -0.00117 0.00504 0.00072 0.00051 -0.00384 120 3PX 0.00005 0.00109 0.00172 -0.00013 -0.00104 121 3PY 0.00051 -0.00302 -0.00061 0.00009 0.00135 122 3PZ 0.00071 -0.00210 -0.00133 -0.00040 0.00158 123 4XX -0.00003 -0.00004 -0.00015 -0.00006 0.00024 124 4YY 0.00002 -0.00004 0.00002 0.00002 -0.00002 125 4ZZ 0.00002 -0.00008 0.00010 0.00001 -0.00009 126 4XY -0.00003 -0.00001 0.00001 0.00002 0.00000 127 4XZ -0.00003 0.00000 0.00004 0.00002 -0.00009 128 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00001 129 13 C 1S 0.00009 0.00007 0.00002 -0.00002 -0.00011 130 2S -0.00031 -0.00029 -0.00031 0.00015 0.00011 131 2PX -0.00023 -0.00127 0.00120 0.00061 -0.00132 132 2PY -0.00001 0.00012 -0.00028 -0.00025 0.00029 133 2PZ 0.00004 0.00031 -0.00135 -0.00047 0.00149 134 3S 0.00078 -0.00282 0.00118 -0.00047 0.00190 135 3PX 0.00019 -0.00203 0.00160 0.00030 -0.00040 136 3PY 0.00022 -0.00041 -0.00109 -0.00028 0.00074 137 3PZ 0.00015 -0.00013 -0.00084 -0.00039 0.00206 138 4XX 0.00000 0.00010 0.00006 -0.00001 -0.00009 139 4YY -0.00002 -0.00006 -0.00004 0.00002 0.00003 140 4ZZ 0.00000 -0.00011 -0.00008 0.00001 0.00004 141 4XY 0.00001 0.00004 0.00006 -0.00002 -0.00007 142 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 143 4YZ 0.00002 -0.00009 -0.00010 0.00001 0.00012 144 14 C 1S 0.00009 0.00007 -0.00002 -0.00002 0.00011 145 2S -0.00031 -0.00029 0.00031 0.00015 -0.00011 146 2PX -0.00024 -0.00126 -0.00120 0.00061 0.00132 147 2PY 0.00000 -0.00012 -0.00028 0.00025 0.00029 148 2PZ 0.00004 0.00030 0.00135 -0.00047 -0.00148 149 3S 0.00078 -0.00280 -0.00118 -0.00047 -0.00189 150 3PX 0.00019 -0.00201 -0.00160 0.00030 0.00041 151 3PY -0.00022 0.00042 -0.00109 0.00027 0.00074 152 3PZ 0.00015 -0.00013 0.00083 -0.00039 -0.00205 153 4XX 0.00000 0.00010 -0.00006 -0.00001 0.00009 154 4YY -0.00002 -0.00006 0.00004 0.00002 -0.00003 155 4ZZ 0.00000 -0.00011 0.00008 0.00001 -0.00004 156 4XY -0.00001 -0.00004 0.00006 0.00002 -0.00007 157 4XZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 158 4YZ -0.00002 0.00010 -0.00010 -0.00001 0.00012 159 15 C 1S 0.00012 -0.00034 0.00036 -0.00011 -0.00050 160 2S -0.00014 0.00032 -0.00074 0.00015 0.00078 161 2PX -0.00035 0.00261 -0.00234 0.00004 0.00242 162 2PY -0.00024 0.00051 -0.00068 -0.00016 0.00047 163 2PZ 0.00036 -0.00089 0.00100 -0.00005 -0.00097 164 3S -0.00117 0.00502 -0.00072 0.00051 0.00381 165 3PX 0.00005 0.00110 -0.00172 -0.00014 0.00104 166 3PY -0.00051 0.00301 -0.00061 -0.00009 0.00135 167 3PZ 0.00071 -0.00210 0.00133 -0.00040 -0.00158 168 4XX -0.00003 -0.00004 0.00015 -0.00006 -0.00024 169 4YY 0.00002 -0.00004 -0.00002 0.00002 0.00002 170 4ZZ 0.00002 -0.00008 -0.00010 0.00001 0.00009 171 4XY 0.00003 0.00001 0.00001 -0.00002 0.00000 172 4XZ -0.00003 0.00000 -0.00004 0.00002 0.00009 173 4YZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 174 16 H 1S 0.00010 -0.00050 0.00027 -0.00039 -0.00016 175 2S 0.00113 -0.00257 0.00147 -0.00094 -0.00313 176 17 H 1S -0.00024 0.00047 0.00017 0.00018 -0.00005 177 2S -0.00017 0.00083 -0.00030 0.00000 0.00052 178 18 H 1S 0.00008 0.00006 0.00003 0.00021 -0.00029 179 2S 0.00021 0.00022 -0.00011 0.00000 0.00036 180 19 H 1S -0.00008 0.00028 0.00019 -0.00003 -0.00017 181 2S -0.00005 0.00025 0.00050 -0.00001 -0.00019 182 20 H 1S -0.00008 0.00028 -0.00019 -0.00003 0.00017 183 2S -0.00005 0.00025 -0.00050 -0.00001 0.00019 184 21 H 1S 0.00008 0.00006 -0.00003 0.00021 0.00029 185 2S 0.00021 0.00021 0.00011 0.00000 -0.00036 186 22 H 1S 0.00010 -0.00049 -0.00027 -0.00039 0.00016 187 2S 0.00112 -0.00256 -0.00147 -0.00094 0.00314 188 23 H 1S -0.00024 0.00047 -0.00017 0.00018 0.00005 189 2S -0.00017 0.00082 0.00030 0.00000 -0.00052 16 17 18 19 20 16 2 C 1S 2.05255 17 2S -0.06338 0.33286 18 2PX 0.01204 -0.01863 0.34619 19 2PY 0.00504 -0.01298 -0.04012 0.43072 20 2PZ 0.01510 -0.02720 -0.02229 -0.02888 0.37877 21 3S -0.17209 0.27255 -0.09845 0.01745 -0.02407 22 3PX 0.01880 -0.03669 0.16689 -0.03754 -0.08372 23 3PY 0.00734 -0.00393 -0.05098 0.12295 0.01634 24 3PZ 0.00253 -0.01644 -0.08141 0.01235 0.16312 25 4XX -0.01177 -0.01308 0.01164 0.00699 0.01133 26 4YY -0.01725 -0.00101 -0.00625 -0.01259 -0.00559 27 4ZZ -0.01570 -0.00411 -0.00182 0.01309 -0.00482 28 4XY 0.00020 -0.00034 0.00111 0.00496 0.01132 29 4XZ -0.00344 0.00808 0.01111 0.00915 0.00705 30 4YZ 0.00424 -0.00860 0.01261 -0.00773 0.00936 31 3 C 1S 0.01947 -0.04084 0.01337 0.08017 -0.01079 32 2S -0.04084 0.07591 -0.02558 -0.16587 0.01959 33 2PX 0.01346 -0.02575 0.16094 -0.01931 -0.09936 34 2PY -0.08011 0.16575 0.01959 -0.32465 -0.03428 35 2PZ -0.01101 0.02003 -0.09939 0.03345 0.11879 36 3S 0.00180 0.02807 -0.06612 -0.12957 0.07383 37 3PX 0.00347 -0.00374 0.09439 -0.01933 -0.05074 38 3PY -0.00102 0.01879 0.02437 -0.10076 -0.02199 39 3PZ -0.00663 0.01824 -0.06396 0.03838 0.08168 40 4XX 0.00324 -0.00759 -0.00049 0.01313 -0.00038 41 4YY -0.00653 0.01193 0.00093 -0.00798 0.00072 42 4ZZ 0.00346 -0.00794 0.00232 0.01007 -0.00376 43 4XY 0.00007 -0.00038 0.01259 -0.00562 -0.00420 44 4XZ 0.00133 -0.00307 0.00018 0.00448 -0.00034 45 4YZ 0.00080 -0.00168 -0.00512 -0.00042 0.01435 46 4 H 1S -0.00480 0.01264 0.02128 0.00578 0.01275 47 2S -0.00435 0.01308 0.04177 -0.00555 0.00476 48 5 H 1S -0.00290 0.00541 0.00914 0.00536 0.00814 49 2S -0.00329 0.00507 -0.00170 0.00256 0.02481 50 6 H 1S -0.06819 0.13564 -0.06556 0.16934 -0.19071 51 2S -0.02048 0.04650 -0.03945 0.13854 -0.15448 52 7 H 1S 0.01654 -0.03649 0.00830 0.04033 0.00086 53 2S 0.02041 -0.04064 0.02369 0.06423 0.00822 54 8 O 1S -0.00177 0.00495 0.00446 -0.00163 0.00858 55 2S 0.00716 -0.01548 -0.01397 0.01729 -0.01588 56 2PX -0.01257 0.02731 -0.07079 -0.03235 0.04707 57 2PY 0.02271 -0.05457 -0.02761 0.05841 -0.01336 58 2PZ 0.00203 -0.00199 0.04872 -0.05113 -0.05775 59 3S -0.00338 -0.00398 -0.01645 -0.03053 -0.06698 60 3PX -0.00942 0.02049 -0.05946 -0.01731 0.04759 61 3PY 0.01409 -0.03727 -0.01917 0.04002 -0.01429 62 3PZ 0.00238 -0.00396 0.04774 -0.04105 -0.05151 63 4XX 0.00027 0.00014 -0.00368 0.00415 0.00503 64 4YY 0.00139 -0.00233 -0.00091 0.00258 0.00126 65 4ZZ 0.00102 -0.00121 0.00256 0.00251 -0.00056 66 4XY 0.00070 -0.00154 -0.00303 0.00608 0.00086 67 4XZ -0.00006 0.00020 0.00117 -0.00135 0.00027 68 4YZ 0.00092 -0.00213 -0.00170 0.00473 -0.00039 69 9 O 1S 0.00536 -0.00686 -0.02953 -0.00839 -0.02341 70 2S -0.00988 0.01072 0.06593 0.03088 0.05397 71 2PX 0.05682 -0.12358 -0.16704 -0.10807 -0.18564 72 2PY 0.02543 -0.05156 -0.09842 -0.03159 -0.06623 73 2PZ 0.03477 -0.06521 -0.17837 -0.07002 -0.08088 74 3S 0.01406 -0.02644 0.06860 -0.04045 0.04688 75 3PX 0.02657 -0.06224 -0.10161 -0.05720 -0.09091 76 3PY 0.01944 -0.03874 -0.07136 -0.02498 -0.04911 77 3PZ 0.01513 -0.02658 -0.08268 -0.04071 -0.05670 78 4XX -0.00369 0.00605 -0.00641 0.00822 0.00739 79 4YY -0.00126 0.00119 0.00463 0.00050 0.00289 80 4ZZ -0.00090 0.00061 0.00147 0.00487 -0.00968 81 4XY -0.00463 0.00906 0.00889 -0.00341 0.01055 82 4XZ -0.00490 0.00780 0.00432 0.00310 -0.00126 83 4YZ -0.00277 0.00504 0.01129 -0.00411 0.00185 84 10 C 1S -0.00135 0.00251 -0.00749 0.00026 0.00676 85 2S 0.00331 -0.00447 0.01643 -0.00223 -0.01382 86 2PX 0.00010 -0.00035 -0.00553 0.00294 0.00339 87 2PY 0.00132 -0.00183 0.00839 -0.00296 -0.00673 88 2PZ -0.00447 0.00621 -0.02312 -0.00044 0.01776 89 3S 0.00485 -0.00902 0.04183 0.00880 -0.03603 90 3PX -0.00199 0.00102 -0.01621 0.00246 0.00599 91 3PY -0.00085 0.00100 0.00753 -0.00147 -0.01048 92 3PZ -0.00127 0.00195 -0.01809 -0.00010 0.01471 93 4XX -0.00017 0.00043 -0.00142 -0.00011 0.00136 94 4YY 0.00005 -0.00014 0.00112 -0.00097 -0.00090 95 4ZZ 0.00010 -0.00004 -0.00045 0.00111 0.00048 96 4XY -0.00010 -0.00004 0.00026 -0.00047 -0.00017 97 4XZ 0.00018 -0.00024 0.00165 -0.00062 -0.00135 98 4YZ 0.00019 0.00007 0.00050 -0.00022 -0.00023 99 11 C 1S -0.00160 0.00232 -0.00602 0.00137 0.00522 100 2S 0.00237 -0.00725 0.01601 -0.00410 -0.01808 101 2PX 0.00276 -0.00839 0.01448 -0.00284 -0.01388 102 2PY -0.00037 -0.00113 -0.00146 0.00184 -0.00171 103 2PZ -0.00220 0.01169 -0.01973 0.00128 0.01867 104 3S 0.00257 -0.00752 0.01143 0.00180 -0.00097 105 3PX 0.00447 -0.00431 0.01164 -0.00524 0.00417 106 3PY -0.00153 -0.00069 0.00821 0.00236 -0.00976 107 3PZ -0.00311 0.00601 -0.00177 -0.00101 0.00685 108 4XX -0.00041 0.00046 0.00105 0.00006 -0.00134 109 4YY 0.00002 -0.00044 0.00241 -0.00090 -0.00246 110 4ZZ -0.00071 0.00039 -0.00459 0.00118 0.00366 111 4XY 0.00011 -0.00043 0.00025 0.00006 -0.00017 112 4XZ 0.00081 -0.00161 0.00572 -0.00109 -0.00603 113 4YZ -0.00005 0.00026 -0.00064 0.00023 0.00063 114 12 C 1S -0.00194 0.00084 0.00441 0.00057 -0.00773 115 2S 0.00260 -0.01173 -0.00258 -0.00516 0.01093 116 2PX -0.00847 0.01034 -0.10014 0.02517 0.08814 117 2PY 0.00429 -0.00290 0.03476 -0.01768 -0.02312 118 2PZ 0.00247 -0.00678 0.05658 -0.00961 -0.05948 119 3S 0.00478 0.00191 -0.00887 0.00287 0.03443 120 3PX 0.00166 -0.00229 -0.06589 0.01537 0.06237 121 3PY 0.00192 -0.00688 0.01526 -0.00266 -0.01964 122 3PZ 0.00398 -0.00726 0.05403 -0.01961 -0.05023 123 4XX -0.00149 0.00265 -0.00497 0.00347 0.00292 124 4YY 0.00012 -0.00135 0.00229 -0.00230 -0.00079 125 4ZZ -0.00031 -0.00051 0.00005 0.00012 -0.00139 126 4XY 0.00016 -0.00064 0.00256 0.00041 -0.00185 127 4XZ 0.00082 -0.00234 0.00542 -0.00262 -0.00200 128 4YZ -0.00007 0.00042 -0.00118 -0.00042 0.00099 129 13 C 1S -0.00178 0.00265 -0.00504 0.00169 0.00224 130 2S 0.00269 -0.00452 0.01913 -0.00504 -0.00608 131 2PX 0.00921 -0.02102 0.03140 -0.01828 -0.00586 132 2PY -0.00007 -0.00007 -0.00231 0.00154 0.00214 133 2PZ -0.00380 0.01060 -0.00563 0.01160 -0.00872 134 3S 0.00663 -0.01531 -0.01122 -0.00908 -0.00475 135 3PX 0.00953 -0.02245 0.02175 -0.01858 -0.01012 136 3PY 0.00149 -0.00029 0.01368 -0.00232 -0.00716 137 3PZ -0.00354 0.00662 -0.02089 0.01561 0.00055 138 4XX -0.00071 0.00088 -0.00528 0.00106 0.00439 139 4YY 0.00004 -0.00016 0.00263 -0.00085 -0.00130 140 4ZZ -0.00029 0.00024 0.00291 -0.00015 -0.00244 141 4XY -0.00017 0.00054 -0.00296 0.00044 0.00267 142 4XZ 0.00039 -0.00088 0.00048 -0.00018 0.00039 143 4YZ 0.00067 -0.00094 0.00435 -0.00114 -0.00362 144 14 C 1S -0.00069 0.00058 -0.00297 -0.00009 0.00129 145 2S 0.00138 -0.00174 0.00822 -0.00136 -0.00392 146 2PX 0.01091 -0.02275 0.07775 -0.01158 -0.05900 147 2PY 0.00262 -0.00401 0.01576 -0.00430 -0.01021 148 2PZ -0.00738 0.01701 -0.05620 0.01172 0.04320 149 3S 0.00207 0.00406 0.03483 -0.00098 -0.02173 150 3PX 0.00808 -0.01434 0.07589 -0.01100 -0.05757 151 3PY 0.00240 -0.00314 0.02108 0.00157 -0.01039 152 3PZ -0.00514 0.01323 -0.03839 0.01322 0.03307 153 4XX -0.00017 0.00011 -0.00104 0.00105 0.00012 154 4YY -0.00007 0.00011 0.00086 -0.00089 -0.00024 155 4ZZ -0.00009 0.00011 0.00078 -0.00044 -0.00055 156 4XY 0.00015 -0.00041 0.00033 -0.00083 0.00061 157 4XZ 0.00014 -0.00022 0.00094 0.00027 -0.00048 158 4YZ -0.00012 0.00031 -0.00042 0.00109 -0.00030 159 15 C 1S -0.00096 0.00309 -0.00601 -0.00166 0.00541 160 2S 0.00324 -0.00397 0.01967 0.00256 -0.01604 161 2PX 0.00344 -0.00798 0.00550 0.02185 -0.01138 162 2PY 0.00441 -0.00649 0.00668 0.01609 -0.00644 163 2PZ -0.00065 0.00420 -0.00166 -0.01215 0.00571 164 3S -0.00041 -0.00630 -0.01557 0.00891 0.00403 165 3PX 0.00316 -0.00578 0.01637 0.01836 -0.02232 166 3PY -0.00096 -0.00158 -0.02120 0.00080 0.01478 167 3PZ -0.00133 0.00432 -0.00018 -0.01977 -0.00083 168 4XX -0.00050 0.00121 -0.00641 0.00217 0.00550 169 4YY -0.00011 0.00040 0.00097 -0.00126 -0.00060 170 4ZZ 0.00057 -0.00090 0.00319 -0.00002 -0.00255 171 4XY -0.00027 0.00041 -0.00142 -0.00057 0.00099 172 4XZ 0.00026 -0.00034 0.00301 -0.00108 -0.00227 173 4YZ 0.00015 -0.00011 0.00054 0.00046 -0.00052 174 16 H 1S 0.00009 0.00016 -0.00262 0.00031 0.00230 175 2S -0.00156 0.00335 0.00531 -0.00815 -0.00191 176 17 H 1S -0.00263 0.00806 -0.02531 0.00455 0.02412 177 2S -0.00282 0.01143 -0.05157 0.00979 0.05074 178 18 H 1S 0.00409 -0.00635 0.01728 -0.01448 -0.00487 179 2S 0.00293 -0.00298 0.02259 -0.01735 -0.01181 180 19 H 1S -0.00016 -0.00040 -0.00504 0.00069 0.00681 181 2S -0.00151 0.00010 -0.01513 0.00607 0.00953 182 20 H 1S -0.00005 -0.00019 0.00043 0.00075 -0.00028 183 2S 0.00057 -0.00102 0.00604 0.00443 -0.00381 184 21 H 1S -0.00153 0.00204 0.00478 -0.00967 -0.00401 185 2S -0.00260 0.00374 -0.00461 -0.01639 0.00634 186 22 H 1S 0.00211 -0.00547 0.01756 -0.00281 -0.01901 187 2S 0.00286 -0.00626 0.01626 -0.00550 -0.03802 188 23 H 1S -0.00125 0.00105 -0.00605 0.00206 0.00384 189 2S -0.00321 0.00343 -0.02197 0.00738 0.01341 21 22 23 24 25 21 3S 0.30258 22 3PX -0.06520 0.10752 23 3PY -0.00105 -0.03275 0.05312 24 3PZ 0.01257 -0.06590 0.02377 0.09319 25 4XX -0.01111 0.00269 0.00135 0.00336 0.00284 26 4YY -0.00001 0.00019 -0.00171 -0.00081 -0.00081 27 4ZZ -0.00314 -0.00074 0.00225 -0.00239 -0.00057 28 4XY -0.00069 -0.00125 0.00301 0.00445 0.00067 29 4XZ 0.00260 0.00148 0.00128 -0.00018 0.00036 30 4YZ -0.01358 0.00465 -0.00213 0.00057 0.00059 31 3 C 1S 0.00179 0.00341 0.00108 -0.00660 0.00325 32 2S 0.02807 -0.00362 -0.01891 0.01813 -0.00760 33 2PX -0.06638 0.09438 -0.02429 -0.06392 -0.00047 34 2PY 0.12933 0.01949 -0.10081 -0.03863 -0.01313 35 2PZ 0.07428 -0.05078 0.02176 0.08160 -0.00042 36 3S -0.02100 -0.03368 0.01275 0.04407 -0.00418 37 3PX -0.03385 0.04460 -0.01941 -0.04239 -0.00002 38 3PY -0.01293 0.01946 -0.02619 -0.02100 -0.00386 39 3PZ 0.04423 -0.04242 0.02096 0.04846 0.00090 40 4XX -0.00418 -0.00004 0.00387 0.00091 0.00057 41 4YY 0.01065 -0.00132 -0.00340 -0.00133 -0.00034 42 4ZZ -0.00858 0.00230 0.00224 -0.00160 0.00024 43 4XY -0.00613 0.00720 -0.00241 -0.00480 0.00016 44 4XZ -0.00379 0.00086 0.00203 0.00144 0.00000 45 4YZ -0.00370 -0.00559 0.00308 0.00723 0.00047 46 4 H 1S 0.00896 0.01227 0.00074 0.00419 -0.00346 47 2S -0.00502 0.02406 -0.00975 -0.00720 -0.00561 48 5 H 1S 0.02077 0.00568 0.00940 0.00564 0.00242 49 2S 0.03061 -0.00488 0.01304 0.01767 0.00650 50 6 H 1S 0.13824 -0.01459 0.04029 -0.06419 -0.01031 51 2S 0.05308 0.00289 0.02946 -0.05325 -0.00711 52 7 H 1S -0.06700 -0.00165 0.02500 0.00191 0.00286 53 2S -0.06605 0.00134 0.02217 -0.00045 0.00383 54 8 O 1S -0.01913 -0.00040 0.00867 0.00034 0.00017 55 2S 0.03956 -0.00017 -0.01383 0.00415 -0.00013 56 2PX 0.05191 -0.06280 0.00295 0.01588 0.00181 57 2PY -0.11867 0.01215 0.07011 0.02574 -0.00128 58 2PZ -0.02271 0.04587 -0.04200 -0.04488 -0.00149 59 3S 0.06993 0.00818 -0.04761 -0.02589 -0.00334 60 3PX 0.04015 -0.05126 0.00650 0.02005 0.00099 61 3PY -0.07833 0.00937 0.04597 0.01470 -0.00137 62 3PZ -0.02374 0.03967 -0.03256 -0.03816 -0.00131 63 4XX 0.00130 -0.00203 0.00205 0.00335 -0.00005 64 4YY -0.00668 -0.00010 0.00370 0.00190 0.00012 65 4ZZ -0.00190 0.00056 0.00107 -0.00081 0.00028 66 4XY 0.00119 -0.00307 0.00153 0.00019 0.00034 67 4XZ -0.00024 0.00084 0.00009 0.00043 -0.00007 68 4YZ -0.00089 -0.00049 0.00056 -0.00012 0.00012 69 9 O 1S 0.03366 0.00188 -0.00926 0.00879 -0.00408 70 2S -0.08566 -0.00923 0.02009 -0.02158 0.01019 71 2PX -0.03607 -0.02846 -0.01426 -0.03346 0.00965 72 2PY -0.06374 0.00560 0.04339 -0.00072 -0.01244 73 2PZ -0.07378 -0.06530 -0.02435 -0.03143 -0.02968 74 3S -0.14506 -0.00218 0.00576 -0.03617 0.00916 75 3PX -0.00385 -0.02100 -0.00215 -0.00675 0.00837 76 3PY -0.04530 0.00215 0.02758 -0.00138 -0.00825 77 3PZ -0.04403 -0.02603 -0.01817 -0.02931 -0.02043 78 4XX 0.00708 -0.00484 0.00342 0.00474 -0.00053 79 4YY 0.00254 0.00000 -0.00237 0.00048 0.00073 80 4ZZ 0.00268 0.00309 0.00096 -0.00347 -0.00005 81 4XY 0.00459 0.00132 -0.00224 0.00177 -0.00044 82 4XZ 0.00513 0.00090 0.00065 -0.00174 0.00015 83 4YZ 0.00391 0.00492 -0.00177 -0.00035 0.00104 84 10 C 1S 0.00525 -0.00501 0.00097 0.00472 0.00003 85 2S -0.02181 0.00780 0.00161 -0.01514 0.00002 86 2PX -0.00049 -0.01194 0.00918 0.00207 -0.00010 87 2PY -0.00388 0.01244 -0.00417 -0.00050 -0.00020 88 2PZ 0.04387 -0.01013 -0.00925 0.02301 -0.00037 89 3S -0.04197 0.02832 0.00538 -0.03129 -0.00109 90 3PX 0.00320 -0.01260 0.00701 0.00618 -0.00048 91 3PY -0.00217 0.00970 -0.00077 -0.00396 -0.00025 92 3PZ 0.02031 -0.00939 -0.00151 0.01526 -0.00021 93 4XX 0.00139 -0.00147 0.00037 0.00129 0.00000 94 4YY 0.00026 0.00079 -0.00090 -0.00035 0.00006 95 4ZZ -0.00033 0.00013 0.00036 -0.00008 0.00003 96 4XY 0.00040 0.00082 -0.00056 0.00005 0.00005 97 4XZ -0.00188 0.00007 0.00044 -0.00093 0.00004 98 4YZ -0.00163 -0.00037 0.00061 -0.00080 -0.00002 99 11 C 1S 0.00608 -0.00471 0.00098 0.00665 -0.00063 100 2S -0.00127 0.01726 -0.01047 -0.00699 0.00056 101 2PX -0.00168 0.02394 -0.00751 -0.00778 0.00092 102 2PY 0.00818 -0.00040 -0.00135 0.00014 -0.00003 103 2PZ -0.01867 -0.03179 0.02069 0.00121 -0.00036 104 3S 0.00812 0.00621 -0.01295 0.00612 0.00265 105 3PX -0.00074 0.01150 -0.00525 -0.00037 0.00163 106 3PY 0.00024 0.00630 -0.00021 -0.00480 0.00103 107 3PZ -0.00597 -0.01040 0.00828 -0.00123 0.00221 108 4XX 0.00010 0.00074 0.00012 -0.00114 -0.00015 109 4YY -0.00193 0.00187 -0.00015 -0.00175 -0.00006 110 4ZZ 0.00176 -0.00343 0.00075 0.00268 0.00024 111 4XY -0.00003 0.00085 -0.00052 -0.00002 0.00009 112 4XZ -0.00101 0.00534 -0.00189 -0.00365 -0.00014 113 4YZ -0.00124 -0.00131 0.00081 -0.00022 0.00005 114 12 C 1S 0.01939 -0.00116 -0.00042 0.00289 -0.00167 115 2S -0.00899 0.00240 -0.00593 0.00279 0.00291 116 2PX 0.03372 -0.06897 0.01875 0.07184 0.00639 117 2PY -0.03762 0.02647 0.00971 -0.01843 -0.00237 118 2PZ 0.01767 0.05831 -0.01999 -0.02541 -0.00507 119 3S 0.00636 -0.01133 0.00141 0.01278 0.00713 120 3PX 0.00806 -0.04885 0.01359 0.04693 0.00462 121 3PY -0.01668 0.01406 -0.00004 -0.01042 -0.00312 122 3PZ -0.00661 0.04814 -0.01788 -0.03215 -0.00458 123 4XX 0.00473 -0.00308 0.00193 0.00248 -0.00044 124 4YY -0.00365 0.00184 0.00001 -0.00113 0.00003 125 4ZZ -0.00023 -0.00015 -0.00089 -0.00027 0.00011 126 4XY -0.00143 0.00135 0.00003 -0.00168 0.00002 127 4XZ -0.00286 0.00370 -0.00204 -0.00205 0.00022 128 4YZ -0.00039 -0.00132 0.00012 0.00000 0.00008 129 13 C 1S 0.00363 -0.00660 0.00256 0.00154 -0.00079 130 2S -0.01132 0.01009 -0.00678 -0.01149 0.00083 131 2PX -0.05410 0.00589 -0.01972 -0.02480 0.00599 132 2PY -0.00004 -0.00333 -0.00118 0.00226 -0.00039 133 2PZ 0.02774 0.00105 0.01112 -0.00962 -0.00412 134 3S -0.00275 -0.00182 -0.00727 0.00404 -0.00147 135 3PX -0.04301 0.00797 -0.01496 -0.01283 0.00315 136 3PY -0.01049 0.00918 -0.00065 -0.00991 -0.00123 137 3PZ 0.02495 -0.00564 0.01186 0.00644 -0.00386 138 4XX 0.00170 -0.00394 0.00084 0.00307 0.00026 139 4YY -0.00169 0.00184 0.00011 -0.00116 -0.00010 140 4ZZ 0.00040 0.00224 -0.00090 -0.00129 -0.00023 141 4XY 0.00083 -0.00265 0.00134 0.00149 0.00008 142 4XZ -0.00036 0.00043 -0.00057 0.00028 0.00007 143 4YZ -0.00243 0.00313 -0.00123 -0.00358 -0.00014 144 14 C 1S 0.00390 -0.00129 -0.00151 0.00188 -0.00022 145 2S -0.00679 0.00640 0.00182 -0.00094 0.00029 146 2PX -0.05265 0.05979 -0.02880 -0.04676 0.00078 147 2PY -0.01295 0.01204 -0.00194 -0.01429 0.00019 148 2PZ 0.03698 -0.03995 0.02413 0.04458 0.00000 149 3S -0.01668 0.01868 0.00033 -0.02362 -0.00099 150 3PX -0.04063 0.05279 -0.02547 -0.04977 -0.00034 151 3PY -0.01632 0.01488 0.00058 -0.01442 -0.00038 152 3PZ 0.02608 -0.03142 0.01789 0.02773 0.00045 153 4XX 0.00024 0.00002 0.00019 -0.00002 -0.00005 154 4YY 0.00068 0.00029 -0.00078 -0.00031 0.00003 155 4ZZ -0.00088 0.00003 0.00009 -0.00039 -0.00002 156 4XY -0.00199 -0.00069 -0.00034 -0.00058 0.00023 157 4XZ -0.00100 0.00051 0.00015 -0.00056 0.00002 158 4YZ 0.00083 0.00006 0.00064 -0.00063 -0.00018 159 15 C 1S -0.00391 -0.00524 0.00344 0.00094 -0.00015 160 2S -0.01546 0.01579 -0.00095 -0.01382 0.00009 161 2PX -0.01236 0.01443 0.00304 -0.02188 -0.00101 162 2PY -0.04100 0.00809 0.01499 -0.00940 0.00028 163 2PZ -0.01993 -0.01698 0.01065 -0.00460 0.00082 164 3S -0.00132 -0.00106 0.00792 0.00823 0.00048 165 3PX -0.00668 0.01951 -0.00138 -0.02253 -0.00096 166 3PY -0.00009 -0.01031 0.00610 0.01126 0.00073 167 3PZ -0.00729 -0.00994 -0.00097 -0.00260 0.00043 168 4XX 0.00314 -0.00456 0.00246 0.00447 0.00002 169 4YY 0.00159 0.00070 -0.00134 -0.00045 -0.00003 170 4ZZ -0.00306 0.00203 -0.00063 -0.00255 -0.00003 171 4XY 0.00029 -0.00087 0.00000 0.00032 -0.00001 172 4XZ -0.00172 0.00155 -0.00054 -0.00176 -0.00002 173 4YZ -0.00054 0.00013 0.00041 -0.00045 -0.00004 174 16 H 1S 0.00046 -0.00972 0.00531 0.00139 0.00008 175 2S 0.00729 -0.00633 -0.00237 0.00012 0.00074 176 17 H 1S -0.00334 -0.03166 0.01293 0.01168 0.00042 177 2S 0.00322 -0.05087 0.02065 0.02777 0.00044 178 18 H 1S -0.02953 0.01403 0.00488 -0.00815 0.00033 179 2S -0.02850 0.01789 0.00480 -0.01337 -0.00067 180 19 H 1S 0.00377 -0.00140 -0.00195 0.01246 0.00035 181 2S 0.00975 -0.00668 0.00045 0.01870 0.00029 182 20 H 1S -0.00198 -0.00182 0.00061 -0.00423 -0.00016 183 2S -0.00658 0.00102 0.00091 -0.00983 -0.00018 184 21 H 1S 0.02034 0.00386 -0.01134 -0.00078 -0.00022 185 2S 0.02617 -0.00365 -0.01244 0.00667 0.00028 186 22 H 1S -0.00478 0.02012 -0.00649 -0.01301 -0.00031 187 2S -0.01425 0.02383 -0.00530 -0.02551 -0.00458 188 23 H 1S 0.01568 0.00284 -0.00665 0.00495 -0.00012 189 2S 0.02781 -0.00370 -0.00431 0.01377 0.00000 26 27 28 29 30 26 4YY 0.00124 27 4ZZ -0.00025 0.00166 28 4XY -0.00016 -0.00042 0.00146 29 4XZ -0.00086 0.00048 0.00038 0.00147 30 4YZ -0.00001 -0.00006 0.00045 0.00023 0.00192 31 3 C 1S -0.00653 0.00345 -0.00006 0.00132 -0.00083 32 2S 0.01193 -0.00793 0.00036 -0.00307 0.00174 33 2PX 0.00091 0.00234 -0.01259 0.00016 0.00512 34 2PY 0.00800 -0.01007 -0.00564 -0.00448 -0.00034 35 2PZ 0.00078 -0.00383 0.00419 -0.00034 -0.01435 36 3S 0.01064 -0.00858 0.00611 -0.00376 0.00375 37 3PX -0.00135 0.00232 -0.00720 0.00085 0.00559 38 3PY 0.00339 -0.00223 -0.00242 -0.00203 0.00311 39 3PZ -0.00131 -0.00164 0.00480 0.00145 -0.00723 40 4XX -0.00034 0.00023 -0.00016 0.00000 -0.00047 41 4YY -0.00010 -0.00026 0.00008 0.00023 0.00007 42 4ZZ -0.00026 0.00074 0.00004 0.00019 0.00022 43 4XY -0.00009 -0.00003 0.00000 0.00036 0.00055 44 4XZ 0.00023 0.00019 -0.00036 0.00004 -0.00017 45 4YZ -0.00007 -0.00022 0.00055 0.00018 0.00062 46 4 H 1S 0.00042 0.00137 -0.00038 0.00037 0.00170 47 2S 0.00069 0.00375 -0.00106 0.00177 0.00352 48 5 H 1S 0.00013 -0.00360 0.00183 -0.00183 -0.00070 49 2S 0.00011 -0.00765 0.00380 -0.00289 -0.00147 50 6 H 1S -0.00132 0.00727 -0.00490 0.00218 -0.01376 51 2S -0.00113 0.00780 -0.00502 0.00105 -0.01000 52 7 H 1S 0.00065 0.00201 0.00225 0.00136 0.00731 53 2S -0.00249 0.00397 0.00106 0.00287 0.00648 54 8 O 1S -0.00114 -0.00041 0.00019 0.00019 0.00025 55 2S 0.00172 0.00103 -0.00005 -0.00040 -0.00048 56 2PX -0.00323 -0.00311 0.00570 -0.00060 0.00497 57 2PY 0.00526 0.00022 -0.00352 -0.00130 -0.00300 58 2PZ -0.00191 0.00376 0.00394 0.00219 0.00359 59 3S 0.00285 0.00163 -0.00089 -0.00220 -0.00022 60 3PX -0.00167 -0.00235 0.00407 -0.00032 0.00223 61 3PY 0.00393 0.00031 -0.00218 -0.00114 -0.00193 62 3PZ -0.00071 0.00284 0.00122 0.00133 0.00307 63 4XX 0.00009 -0.00001 0.00046 0.00004 -0.00020 64 4YY 0.00005 0.00004 -0.00039 0.00013 -0.00029 65 4ZZ -0.00010 -0.00004 0.00010 -0.00003 0.00046 66 4XY -0.00045 0.00018 0.00033 0.00009 0.00023 67 4XZ 0.00027 -0.00014 -0.00002 -0.00007 0.00020 68 4YZ -0.00028 0.00037 0.00037 0.00016 -0.00002 69 9 O 1S 0.00188 -0.00016 -0.00471 -0.00482 -0.00418 70 2S -0.00418 0.00086 0.01093 0.01113 0.00915 71 2PX 0.00840 -0.01395 -0.00469 -0.02048 -0.01400 72 2PY 0.01667 -0.00483 0.01117 -0.01394 0.00990 73 2PZ 0.00735 0.02319 -0.01506 -0.00362 0.00086 74 3S -0.00040 -0.00053 0.01371 0.00834 0.01642 75 3PX 0.00486 -0.01121 -0.00027 -0.01240 -0.00874 76 3PY 0.01107 -0.00302 0.00647 -0.00950 0.00554 77 3PZ 0.00453 0.01586 -0.00908 -0.00058 0.00238 78 4XX -0.00009 0.00032 0.00036 0.00026 -0.00009 79 4YY -0.00086 0.00021 -0.00086 0.00067 -0.00082 80 4ZZ 0.00012 -0.00011 0.00000 -0.00029 -0.00035 81 4XY -0.00033 0.00031 0.00003 0.00095 0.00054 82 4XZ -0.00020 -0.00014 0.00023 0.00045 -0.00007 83 4YZ -0.00017 -0.00112 0.00036 0.00013 0.00011 84 10 C 1S -0.00008 -0.00049 0.00020 0.00000 -0.00011 85 2S 0.00002 0.00104 -0.00069 -0.00019 0.00086 86 2PX -0.00039 0.00049 -0.00069 -0.00064 0.00045 87 2PY 0.00053 0.00051 0.00008 0.00001 -0.00028 88 2PZ 0.00052 -0.00123 0.00080 0.00047 -0.00108 89 3S 0.00032 0.00203 0.00000 0.00124 -0.00021 90 3PX 0.00016 0.00013 -0.00060 -0.00079 -0.00027 91 3PY 0.00051 0.00008 0.00040 0.00020 -0.00075 92 3PZ 0.00046 -0.00077 0.00015 -0.00018 -0.00029 93 4XX 0.00000 -0.00004 -0.00007 -0.00003 0.00007 94 4YY -0.00001 -0.00001 -0.00012 -0.00006 0.00013 95 4ZZ -0.00001 -0.00004 0.00025 0.00009 -0.00020 96 4XY 0.00002 -0.00004 0.00000 -0.00003 -0.00001 97 4XZ -0.00006 0.00010 -0.00029 -0.00008 0.00030 98 4YZ 0.00002 0.00001 -0.00005 0.00005 0.00005 99 11 C 1S 0.00003 -0.00062 0.00037 0.00066 -0.00023 100 2S -0.00028 0.00051 -0.00055 -0.00101 0.00046 101 2PX -0.00017 0.00050 0.00007 -0.00114 -0.00049 102 2PY -0.00039 -0.00047 0.00037 -0.00007 -0.00025 103 2PZ 0.00087 -0.00155 0.00067 0.00210 -0.00104 104 3S -0.00173 0.00033 -0.00252 -0.00128 0.00140 105 3PX -0.00055 -0.00056 0.00074 -0.00019 -0.00029 106 3PY -0.00030 -0.00096 0.00040 -0.00011 -0.00086 107 3PZ -0.00003 -0.00251 0.00078 0.00054 -0.00120 108 4XX 0.00004 0.00005 0.00009 0.00012 -0.00013 109 4YY 0.00009 0.00005 -0.00006 0.00001 0.00004 110 4ZZ -0.00008 -0.00017 -0.00003 -0.00016 0.00000 111 4XY -0.00002 0.00000 0.00001 -0.00005 0.00000 112 4XZ 0.00004 0.00017 -0.00001 -0.00002 -0.00001 113 4YZ -0.00002 -0.00005 0.00004 0.00003 -0.00004 114 12 C 1S -0.00015 0.00005 0.00065 0.00087 -0.00069 115 2S -0.00073 -0.00093 -0.00176 -0.00216 0.00189 116 2PX -0.00200 -0.00299 -0.00232 -0.00445 0.00161 117 2PY 0.00234 0.00031 -0.00081 0.00155 0.00050 118 2PZ 0.00114 0.00308 0.00135 0.00101 -0.00103 119 3S -0.00222 -0.00433 0.00026 -0.00175 0.00000 120 3PX -0.00123 -0.00193 -0.00167 -0.00305 0.00253 121 3PY 0.00109 0.00251 -0.00187 0.00075 0.00115 122 3PZ 0.00142 0.00258 0.00109 0.00144 0.00021 123 4XX 0.00004 0.00018 0.00038 0.00023 -0.00043 124 4YY 0.00015 -0.00003 -0.00013 -0.00003 0.00015 125 4ZZ -0.00007 0.00003 -0.00018 -0.00010 0.00011 126 4XY -0.00001 0.00004 -0.00002 0.00010 0.00003 127 4XZ -0.00004 -0.00003 -0.00006 -0.00003 0.00023 128 4YZ -0.00001 -0.00010 -0.00001 0.00000 -0.00001 129 13 C 1S -0.00013 -0.00029 -0.00016 -0.00048 -0.00029 130 2S -0.00023 0.00012 0.00026 0.00093 0.00044 131 2PX -0.00213 -0.00134 -0.00434 -0.00196 0.00518 132 2PY -0.00021 -0.00021 0.00101 0.00047 -0.00091 133 2PZ 0.00110 0.00081 0.00387 0.00188 -0.00431 134 3S 0.00113 0.00125 -0.00143 -0.00108 0.00187 135 3PX -0.00075 -0.00016 -0.00423 -0.00207 0.00492 136 3PY 0.00027 0.00052 0.00158 0.00124 -0.00050 137 3PZ 0.00119 0.00131 0.00243 0.00099 -0.00297 138 4XX -0.00010 -0.00016 -0.00005 -0.00017 0.00001 139 4YY 0.00008 0.00007 -0.00004 0.00010 0.00007 140 4ZZ 0.00001 0.00017 0.00002 0.00012 0.00000 141 4XY -0.00001 -0.00011 -0.00003 -0.00007 0.00001 142 4XZ -0.00004 0.00001 0.00000 -0.00003 0.00008 143 4YZ 0.00004 0.00009 0.00001 0.00009 0.00002 144 14 C 1S -0.00006 -0.00029 0.00007 -0.00015 -0.00021 145 2S 0.00020 0.00039 -0.00073 0.00017 0.00063 146 2PX -0.00040 0.00168 -0.00111 0.00113 0.00165 147 2PY 0.00036 0.00028 -0.00003 0.00034 0.00047 148 2PZ 0.00041 -0.00081 -0.00003 -0.00070 -0.00060 149 3S -0.00034 0.00144 0.00062 0.00230 0.00014 150 3PX -0.00066 0.00194 -0.00071 0.00172 0.00123 151 3PY 0.00015 0.00055 0.00100 0.00120 -0.00023 152 3PZ -0.00027 -0.00077 0.00075 0.00001 -0.00098 153 4XX 0.00003 -0.00002 0.00027 0.00005 -0.00026 154 4YY 0.00000 -0.00001 -0.00012 -0.00001 0.00010 155 4ZZ -0.00001 0.00004 -0.00015 -0.00003 0.00014 156 4XY -0.00009 -0.00008 -0.00017 -0.00010 0.00022 157 4XZ -0.00003 0.00004 0.00000 0.00003 -0.00001 158 4YZ 0.00004 0.00003 0.00028 0.00011 -0.00028 159 15 C 1S 0.00008 -0.00011 -0.00037 -0.00016 0.00043 160 2S -0.00001 0.00080 0.00017 0.00052 -0.00030 161 2PX 0.00030 0.00015 0.00560 0.00163 -0.00505 162 2PY -0.00009 0.00084 0.00230 0.00076 -0.00154 163 2PZ -0.00049 0.00001 -0.00325 -0.00149 0.00330 164 3S 0.00091 -0.00076 0.00075 -0.00093 -0.00172 165 3PX 0.00001 0.00058 0.00378 0.00169 -0.00389 166 3PY 0.00034 -0.00107 0.00101 -0.00100 -0.00112 167 3PZ -0.00014 -0.00012 -0.00331 -0.00148 0.00306 168 4XX 0.00001 -0.00011 0.00023 -0.00002 -0.00021 169 4YY 0.00000 0.00000 -0.00013 -0.00001 0.00009 170 4ZZ -0.00004 0.00012 0.00002 0.00009 0.00009 171 4XY 0.00002 -0.00007 0.00010 -0.00005 -0.00009 172 4XZ -0.00003 0.00008 -0.00023 -0.00002 0.00015 173 4YZ -0.00001 0.00007 -0.00004 0.00000 0.00002 174 16 H 1S -0.00031 0.00031 -0.00088 -0.00045 0.00090 175 2S -0.00072 0.00003 -0.00118 -0.00037 0.00185 176 17 H 1S -0.00006 -0.00122 0.00009 0.00067 -0.00002 177 2S -0.00015 -0.00139 0.00070 0.00052 -0.00017 178 18 H 1S 0.00113 -0.00055 -0.00138 -0.00012 0.00127 179 2S 0.00161 -0.00051 -0.00017 0.00046 0.00062 180 19 H 1S -0.00008 0.00003 0.00004 0.00002 0.00023 181 2S -0.00018 0.00021 -0.00047 -0.00056 0.00024 182 20 H 1S -0.00019 -0.00006 0.00041 0.00004 -0.00040 183 2S -0.00042 0.00012 0.00103 0.00048 -0.00077 184 21 H 1S 0.00017 -0.00023 -0.00115 -0.00025 0.00057 185 2S 0.00015 -0.00083 -0.00147 -0.00089 0.00104 186 22 H 1S 0.00002 0.00078 0.00020 -0.00019 -0.00044 187 2S 0.00153 0.00304 0.00010 0.00038 0.00012 188 23 H 1S 0.00033 -0.00055 0.00128 0.00051 -0.00126 189 2S 0.00034 -0.00111 0.00256 0.00036 -0.00282 31 32 33 34 35 31 3 C 1S 2.05255 32 2S -0.06339 0.33290 33 2PX 0.01202 -0.01859 0.34623 34 2PY -0.00508 0.01307 0.04018 0.43068 35 2PZ 0.01512 -0.02722 -0.02213 0.02895 0.37885 36 3S -0.17197 0.27241 -0.09824 -0.01730 -0.02425 37 3PX 0.01877 -0.03662 0.16687 0.03763 -0.08370 38 3PY -0.00737 0.00401 0.05108 0.12292 -0.01637 39 3PZ 0.00258 -0.01656 -0.08141 -0.01250 0.16320 40 4XX -0.01177 -0.01308 0.01163 -0.00702 0.01129 41 4YY -0.01725 -0.00102 -0.00621 0.01259 -0.00555 42 4ZZ -0.01571 -0.00410 -0.00186 -0.01308 -0.00482 43 4XY -0.00020 0.00034 -0.00115 0.00496 -0.01135 44 4XZ -0.00345 0.00810 0.01109 -0.00918 0.00700 45 4YZ -0.00424 0.00860 -0.01263 -0.00764 -0.00938 46 4 H 1S -0.00481 0.01265 0.02123 -0.00580 0.01275 47 2S -0.00437 0.01311 0.04171 0.00555 0.00477 48 5 H 1S -0.00289 0.00540 0.00917 -0.00539 0.00811 49 2S -0.00328 0.00505 -0.00163 -0.00263 0.02478 50 6 H 1S 0.01654 -0.03648 0.00834 -0.04028 0.00075 51 2S 0.02040 -0.04062 0.02371 -0.06415 0.00803 52 7 H 1S -0.06821 0.13567 -0.06585 -0.16909 -0.19084 53 2S -0.02048 0.04650 -0.03969 -0.13836 -0.15454 54 8 O 1S 0.00537 -0.00688 -0.02953 0.00844 -0.02341 55 2S -0.00989 0.01075 0.06594 -0.03101 0.05396 56 2PX 0.05683 -0.12362 -0.16679 0.10843 -0.18556 57 2PY -0.02553 0.05174 0.09878 -0.03186 0.06639 58 2PZ 0.03477 -0.06519 -0.17838 0.07020 -0.08061 59 3S 0.01400 -0.02637 0.06857 0.04041 0.04692 60 3PX 0.02659 -0.06227 -0.10145 0.05735 -0.09084 61 3PY -0.01948 0.03883 0.07150 -0.02515 0.04919 62 3PZ 0.01512 -0.02654 -0.08266 0.04079 -0.05650 63 4XX -0.00368 0.00604 -0.00642 -0.00824 0.00738 64 4YY -0.00126 0.00121 0.00467 -0.00050 0.00290 65 4ZZ -0.00089 0.00059 0.00145 -0.00487 -0.00970 66 4XY 0.00464 -0.00907 -0.00889 -0.00339 -0.01056 67 4XZ -0.00489 0.00779 0.00430 -0.00310 -0.00128 68 4YZ 0.00277 -0.00505 -0.01130 -0.00410 -0.00183 69 9 O 1S -0.00177 0.00495 0.00445 0.00161 0.00858 70 2S 0.00716 -0.01547 -0.01395 -0.01725 -0.01592 71 2PX -0.01255 0.02724 -0.07076 0.03227 0.04715 72 2PY -0.02271 0.05459 0.02748 0.05826 0.01357 73 2PZ 0.00196 -0.00180 0.04869 0.05132 -0.05761 74 3S -0.00337 -0.00397 -0.01641 0.03059 -0.06692 75 3PX -0.00940 0.02044 -0.05942 0.01725 0.04763 76 3PY -0.01410 0.03729 0.01905 0.03991 0.01444 77 3PZ 0.00232 -0.00380 0.04772 0.04123 -0.05140 78 4XX 0.00027 0.00014 -0.00368 -0.00416 0.00503 79 4YY 0.00139 -0.00234 -0.00091 -0.00259 0.00125 80 4ZZ 0.00101 -0.00119 0.00256 -0.00249 -0.00056 81 4XY -0.00070 0.00154 0.00302 0.00608 -0.00085 82 4XZ -0.00006 0.00020 0.00117 0.00136 0.00027 83 4YZ -0.00092 0.00213 0.00170 0.00473 0.00040 84 10 C 1S -0.00159 0.00231 -0.00600 -0.00138 0.00521 85 2S 0.00236 -0.00723 0.01599 0.00411 -0.01805 86 2PX 0.00275 -0.00838 0.01450 0.00285 -0.01390 87 2PY 0.00037 0.00112 0.00149 0.00184 0.00168 88 2PZ -0.00218 0.01165 -0.01966 -0.00130 0.01862 89 3S 0.00253 -0.00744 0.01128 -0.00167 -0.00079 90 3PX 0.00446 -0.00430 0.01169 0.00523 0.00413 91 3PY 0.00152 0.00070 -0.00824 0.00237 0.00977 92 3PZ -0.00310 0.00599 -0.00172 0.00093 0.00678 93 4XX -0.00041 0.00046 0.00106 -0.00006 -0.00135 94 4YY 0.00002 -0.00043 0.00241 0.00090 -0.00246 95 4ZZ -0.00071 0.00039 -0.00460 -0.00118 0.00367 96 4XY -0.00011 0.00044 -0.00026 0.00006 0.00018 97 4XZ 0.00080 -0.00161 0.00571 0.00110 -0.00603 98 4YZ 0.00005 -0.00026 0.00064 0.00024 -0.00063 99 11 C 1S -0.00135 0.00251 -0.00750 -0.00026 0.00677 100 2S 0.00330 -0.00445 0.01644 0.00227 -0.01384 101 2PX 0.00010 -0.00034 -0.00554 -0.00294 0.00340 102 2PY -0.00130 0.00180 -0.00832 -0.00295 0.00668 103 2PZ -0.00447 0.00621 -0.02320 0.00039 0.01784 104 3S 0.00485 -0.00905 0.04200 -0.00887 -0.03621 105 3PX -0.00199 0.00102 -0.01624 -0.00246 0.00603 106 3PY 0.00085 -0.00100 -0.00749 -0.00145 0.01047 107 3PZ -0.00127 0.00195 -0.01817 0.00014 0.01479 108 4XX -0.00017 0.00043 -0.00142 0.00010 0.00137 109 4YY 0.00005 -0.00014 0.00112 0.00098 -0.00090 110 4ZZ 0.00010 -0.00005 -0.00045 -0.00111 0.00048 111 4XY 0.00010 0.00003 -0.00026 -0.00047 0.00017 112 4XZ 0.00018 -0.00024 0.00165 0.00062 -0.00134 113 4YZ -0.00019 -0.00007 -0.00050 -0.00021 0.00023 114 12 C 1S -0.00096 0.00309 -0.00603 0.00166 0.00544 115 2S 0.00325 -0.00398 0.01973 -0.00257 -0.01611 116 2PX 0.00345 -0.00804 0.00551 -0.02187 -0.01143 117 2PY -0.00442 0.00652 -0.00669 0.01613 0.00647 118 2PZ -0.00067 0.00424 -0.00168 0.01219 0.00574 119 3S -0.00040 -0.00631 -0.01556 -0.00883 0.00403 120 3PX 0.00319 -0.00583 0.01654 -0.01832 -0.02251 121 3PY 0.00096 0.00157 0.02128 0.00075 -0.01488 122 3PZ -0.00134 0.00436 -0.00021 0.01983 -0.00080 123 4XX -0.00050 0.00121 -0.00643 -0.00220 0.00551 124 4YY -0.00011 0.00041 0.00097 0.00126 -0.00060 125 4ZZ 0.00057 -0.00090 0.00319 0.00002 -0.00256 126 4XY 0.00027 -0.00041 0.00143 -0.00056 -0.00100 127 4XZ 0.00026 -0.00034 0.00303 0.00109 -0.00228 128 4YZ -0.00015 0.00011 -0.00055 0.00046 0.00053 129 13 C 1S -0.00069 0.00058 -0.00296 0.00009 0.00128 130 2S 0.00137 -0.00173 0.00818 0.00136 -0.00389 131 2PX 0.01088 -0.02271 0.07788 0.01169 -0.05914 132 2PY -0.00261 0.00401 -0.01578 -0.00431 0.01023 133 2PZ -0.00737 0.01700 -0.05638 -0.01181 0.04336 134 3S 0.00208 0.00403 0.03499 0.00091 -0.02193 135 3PX 0.00807 -0.01432 0.07610 0.01110 -0.05780 136 3PY -0.00240 0.00316 -0.02120 0.00161 0.01050 137 3PZ -0.00512 0.01319 -0.03849 -0.01334 0.03313 138 4XX -0.00017 0.00011 -0.00104 -0.00106 0.00011 139 4YY -0.00007 0.00011 0.00086 0.00089 -0.00024 140 4ZZ -0.00009 0.00012 0.00078 0.00044 -0.00054 141 4XY -0.00015 0.00040 -0.00032 -0.00083 -0.00062 142 4XZ 0.00014 -0.00022 0.00094 -0.00028 -0.00048 143 4YZ 0.00012 -0.00031 0.00042 0.00109 0.00030 144 14 C 1S -0.00177 0.00264 -0.00503 -0.00170 0.00223 145 2S 0.00269 -0.00451 0.01912 0.00505 -0.00609 146 2PX 0.00918 -0.02098 0.03134 0.01827 -0.00578 147 2PY 0.00007 0.00007 0.00231 0.00155 -0.00213 148 2PZ -0.00379 0.01059 -0.00561 -0.01158 -0.00876 149 3S 0.00657 -0.01522 -0.01144 0.00919 -0.00453 150 3PX 0.00947 -0.02237 0.02157 0.01859 -0.00993 151 3PY -0.00149 0.00031 -0.01375 -0.00226 0.00725 152 3PZ -0.00354 0.00661 -0.02093 -0.01555 0.00058 153 4XX -0.00071 0.00088 -0.00527 -0.00107 0.00439 154 4YY 0.00004 -0.00016 0.00264 0.00085 -0.00130 155 4ZZ -0.00029 0.00024 0.00290 0.00015 -0.00243 156 4XY 0.00017 -0.00053 0.00298 0.00044 -0.00269 157 4XZ 0.00039 -0.00088 0.00047 0.00018 0.00039 158 4YZ -0.00066 0.00094 -0.00435 -0.00115 0.00363 159 15 C 1S -0.00195 0.00085 0.00436 -0.00057 -0.00770 160 2S 0.00260 -0.01172 -0.00249 0.00519 0.01088 161 2PX -0.00840 0.01017 -0.10002 -0.02522 0.08811 162 2PY -0.00426 0.00285 -0.03471 -0.01766 0.02312 163 2PZ 0.00242 -0.00667 0.05643 0.00963 -0.05943 164 3S 0.00480 0.00187 -0.00871 -0.00303 0.03424 165 3PX 0.00167 -0.00233 -0.06597 -0.01546 0.06249 166 3PY -0.00190 0.00683 -0.01516 -0.00278 0.01955 167 3PZ 0.00394 -0.00718 0.05402 0.01962 -0.05025 168 4XX -0.00149 0.00263 -0.00496 -0.00345 0.00290 169 4YY 0.00012 -0.00134 0.00229 0.00230 -0.00079 170 4ZZ -0.00031 -0.00051 0.00005 -0.00011 -0.00138 171 4XY -0.00016 0.00064 -0.00255 0.00040 0.00184 172 4XZ 0.00081 -0.00232 0.00540 0.00261 -0.00199 173 4YZ 0.00007 -0.00042 0.00117 -0.00041 -0.00099 174 16 H 1S 0.00210 -0.00547 0.01760 0.00283 -0.01904 175 2S 0.00287 -0.00626 0.01632 0.00558 -0.03810 176 17 H 1S -0.00124 0.00103 -0.00605 -0.00207 0.00384 177 2S -0.00320 0.00339 -0.02199 -0.00742 0.01343 178 18 H 1S -0.00154 0.00207 0.00480 0.00972 -0.00401 179 2S -0.00262 0.00378 -0.00466 0.01646 0.00642 180 19 H 1S -0.00005 -0.00019 0.00044 -0.00075 -0.00029 181 2S 0.00058 -0.00104 0.00610 -0.00445 -0.00387 182 20 H 1S -0.00015 -0.00040 -0.00506 -0.00070 0.00682 183 2S -0.00151 0.00011 -0.01519 -0.00607 0.00960 184 21 H 1S 0.00407 -0.00632 0.01725 0.01445 -0.00485 185 2S 0.00291 -0.00295 0.02258 0.01729 -0.01180 186 22 H 1S 0.00008 0.00018 -0.00265 -0.00031 0.00232 187 2S -0.00157 0.00339 0.00523 0.00814 -0.00184 188 23 H 1S -0.00262 0.00803 -0.02530 -0.00458 0.02413 189 2S -0.00279 0.01137 -0.05153 -0.00984 0.05073 36 37 38 39 40 36 3S 0.30220 37 3PX -0.06503 0.10753 38 3PY 0.00113 0.03281 0.05314 39 3PZ 0.01243 -0.06595 -0.02386 0.09331 40 4XX -0.01109 0.00268 -0.00135 0.00337 0.00284 41 4YY -0.00004 0.00020 0.00171 -0.00081 -0.00081 42 4ZZ -0.00312 -0.00076 -0.00225 -0.00239 -0.00057 43 4XY 0.00071 0.00124 0.00301 -0.00446 -0.00068 44 4XZ 0.00262 0.00148 -0.00128 -0.00020 0.00036 45 4YZ 0.01358 -0.00464 -0.00211 -0.00057 -0.00059 46 4 H 1S 0.00895 0.01223 -0.00077 0.00417 -0.00346 47 2S -0.00499 0.02402 0.00972 -0.00725 -0.00562 48 5 H 1S 0.02075 0.00569 -0.00941 0.00565 0.00242 49 2S 0.03059 -0.00486 -0.01304 0.01771 0.00650 50 6 H 1S -0.06702 -0.00166 -0.02501 0.00185 0.00286 51 2S -0.06604 0.00133 -0.02215 -0.00052 0.00381 52 7 H 1S 0.13824 -0.01467 -0.04019 -0.06420 -0.01029 53 2S 0.05310 0.00281 -0.02940 -0.05322 -0.00709 54 8 O 1S 0.03365 0.00190 0.00927 0.00882 -0.00408 55 2S -0.08565 -0.00927 -0.02011 -0.02164 0.01018 56 2PX -0.03602 -0.02838 0.01436 -0.03336 0.00969 57 2PY 0.06392 -0.00550 0.04342 0.00089 0.01249 58 2PZ -0.07379 -0.06530 0.02440 -0.03152 -0.02964 59 3S -0.14496 -0.00225 -0.00577 -0.03626 0.00913 60 3PX -0.00385 -0.02096 0.00218 -0.00666 0.00840 61 3PY 0.04540 -0.00213 0.02760 0.00150 0.00828 62 3PZ -0.04402 -0.02602 0.01820 -0.02939 -0.02040 63 4XX 0.00706 -0.00485 -0.00343 0.00474 -0.00053 64 4YY 0.00256 0.00001 0.00238 0.00049 0.00073 65 4ZZ 0.00267 0.00309 -0.00096 -0.00347 -0.00006 66 4XY -0.00460 -0.00132 -0.00224 -0.00177 0.00044 67 4XZ 0.00512 0.00089 -0.00065 -0.00175 0.00015 68 4YZ -0.00392 -0.00492 -0.00177 0.00036 -0.00104 69 9 O 1S -0.01910 -0.00040 -0.00866 0.00034 0.00017 70 2S 0.03950 -0.00019 0.01380 0.00415 -0.00013 71 2PX 0.05188 -0.06279 -0.00292 0.01594 0.00182 72 2PY 0.11863 -0.01233 0.07000 -0.02559 0.00128 73 2PZ -0.02244 0.04574 0.04212 -0.04497 -0.00149 74 3S 0.06990 0.00816 0.04759 -0.02586 -0.00332 75 3PX 0.04010 -0.05124 -0.00649 0.02008 0.00100 76 3PY 0.07832 -0.00951 0.04589 -0.01459 0.00137 77 3PZ -0.02353 0.03958 0.03265 -0.03823 -0.00132 78 4XX 0.00129 -0.00203 -0.00205 0.00335 -0.00005 79 4YY -0.00668 -0.00009 -0.00370 0.00189 0.00012 80 4ZZ -0.00189 0.00056 -0.00107 -0.00081 0.00028 81 4XY -0.00119 0.00307 0.00152 -0.00019 -0.00034 82 4XZ -0.00024 0.00084 -0.00009 0.00043 -0.00007 83 4YZ 0.00089 0.00049 0.00055 0.00013 -0.00012 84 10 C 1S 0.00605 -0.00469 -0.00098 0.00664 -0.00063 85 2S -0.00121 0.01724 0.01047 -0.00696 0.00056 86 2PX -0.00164 0.02393 0.00747 -0.00780 0.00092 87 2PY -0.00808 0.00044 -0.00128 -0.00013 0.00003 88 2PZ -0.01877 -0.03169 -0.02060 0.00119 -0.00036 89 3S 0.00829 0.00607 0.01293 0.00627 0.00264 90 3PX -0.00073 0.01151 0.00523 -0.00039 0.00163 91 3PY -0.00020 -0.00631 -0.00019 0.00483 -0.00104 92 3PZ -0.00601 -0.01035 -0.00825 -0.00124 0.00221 93 4XX 0.00009 0.00075 -0.00012 -0.00115 -0.00015 94 4YY -0.00192 0.00187 0.00015 -0.00175 -0.00006 95 4ZZ 0.00176 -0.00344 -0.00076 0.00269 0.00024 96 4XY 0.00003 -0.00086 -0.00052 0.00002 -0.00009 97 4XZ -0.00100 0.00534 0.00189 -0.00366 -0.00014 98 4YZ 0.00124 0.00131 0.00081 0.00021 -0.00006 99 11 C 1S 0.00525 -0.00501 -0.00098 0.00473 0.00003 100 2S -0.02178 0.00781 -0.00159 -0.01518 0.00002 101 2PX -0.00056 -0.01196 -0.00920 0.00203 -0.00010 102 2PY 0.00372 -0.01241 -0.00421 0.00044 0.00020 103 2PZ 0.04391 -0.01019 0.00921 0.02312 -0.00036 104 3S -0.04202 0.02846 -0.00531 -0.03146 -0.00109 105 3PX 0.00317 -0.01263 -0.00703 0.00619 -0.00047 106 3PY 0.00211 -0.00968 -0.00078 0.00394 0.00025 107 3PZ 0.02036 -0.00944 0.00151 0.01534 -0.00020 108 4XX 0.00139 -0.00147 -0.00037 0.00129 0.00000 109 4YY 0.00026 0.00078 0.00090 -0.00035 0.00006 110 4ZZ -0.00033 0.00014 -0.00036 -0.00008 0.00003 111 4XY -0.00040 -0.00081 -0.00055 -0.00005 -0.00005 112 4XZ -0.00187 0.00006 -0.00044 -0.00093 0.00004 113 4YZ 0.00164 0.00037 0.00061 0.00080 0.00002 114 12 C 1S -0.00389 -0.00527 -0.00344 0.00096 -0.00015 115 2S -0.01547 0.01585 0.00097 -0.01388 0.00009 116 2PX -0.01232 0.01451 -0.00292 -0.02189 -0.00099 117 2PY 0.04111 -0.00810 0.01502 0.00949 -0.00029 118 2PZ -0.01990 -0.01706 -0.01067 -0.00462 0.00081 119 3S -0.00130 -0.00102 -0.00790 0.00824 0.00049 120 3PX -0.00674 0.01968 0.00152 -0.02266 -0.00095 121 3PY 0.00008 0.01038 0.00612 -0.01132 -0.00074 122 3PZ -0.00726 -0.01000 0.00095 -0.00260 0.00042 123 4XX 0.00313 -0.00457 -0.00247 0.00449 0.00002 124 4YY 0.00160 0.00070 0.00134 -0.00045 -0.00003 125 4ZZ -0.00306 0.00203 0.00064 -0.00256 -0.00003 126 4XY -0.00030 0.00087 0.00000 -0.00032 0.00001 127 4XZ -0.00172 0.00156 0.00055 -0.00176 -0.00002 128 4YZ 0.00055 -0.00014 0.00041 0.00046 0.00004 129 13 C 1S 0.00390 -0.00128 0.00151 0.00188 -0.00022 130 2S -0.00675 0.00637 -0.00183 -0.00092 0.00029 131 2PX -0.05245 0.05993 0.02895 -0.04680 0.00077 132 2PY 0.01285 -0.01206 -0.00203 0.01427 -0.00019 133 2PZ 0.03688 -0.04013 -0.02429 0.04468 0.00000 134 3S -0.01677 0.01879 -0.00027 -0.02378 -0.00100 135 3PX -0.04054 0.05297 0.02563 -0.04992 -0.00035 136 3PY 0.01633 -0.01498 0.00052 0.01451 0.00038 137 3PZ 0.02597 -0.03152 -0.01799 0.02778 0.00045 138 4XX 0.00024 0.00003 -0.00019 -0.00002 -0.00005 139 4YY 0.00068 0.00029 0.00078 -0.00031 0.00003 140 4ZZ -0.00088 0.00002 -0.00009 -0.00039 -0.00002 141 4XY 0.00199 0.00069 -0.00034 0.00057 -0.00023 142 4XZ -0.00100 0.00051 -0.00015 -0.00056 0.00002 143 4YZ -0.00082 -0.00007 0.00064 0.00064 0.00018 144 14 C 1S 0.00361 -0.00659 -0.00256 0.00154 -0.00079 145 2S -0.01130 0.01009 0.00681 -0.01149 0.00083 146 2PX -0.05383 0.00582 0.01976 -0.02463 0.00597 147 2PY 0.00014 0.00333 -0.00111 -0.00219 0.00039 148 2PZ 0.02756 0.00108 -0.01112 -0.00973 -0.00411 149 3S -0.00259 -0.00197 0.00723 0.00418 -0.00147 150 3PX -0.04271 0.00783 0.01494 -0.01263 0.00314 151 3PY 0.01057 -0.00924 -0.00065 0.01000 0.00123 152 3PZ 0.02485 -0.00565 -0.01188 0.00641 -0.00384 153 4XX 0.00169 -0.00393 -0.00085 0.00308 0.00026 154 4YY -0.00170 0.00184 -0.00011 -0.00117 -0.00010 155 4ZZ 0.00040 0.00224 0.00089 -0.00129 -0.00022 156 4XY -0.00083 0.00267 0.00134 -0.00150 -0.00008 157 4XZ -0.00036 0.00043 0.00057 0.00028 0.00007 158 4YZ 0.00242 -0.00314 -0.00124 0.00359 0.00014 159 15 C 1S 0.01939 -0.00116 0.00041 0.00289 -0.00166 160 2S -0.00896 0.00241 0.00592 0.00279 0.00290 161 2PX 0.03365 -0.06899 -0.01878 0.07198 0.00639 162 2PY 0.03749 -0.02651 0.00962 0.01845 0.00236 163 2PZ 0.01777 0.05822 0.01996 -0.02547 -0.00505 164 3S 0.00630 -0.01128 -0.00143 0.01274 0.00710 165 3PX 0.00812 -0.04897 -0.01368 0.04713 0.00462 166 3PY 0.01658 -0.01404 -0.00008 0.01039 0.00312 167 3PZ -0.00655 0.04816 0.01789 -0.03224 -0.00457 168 4XX 0.00471 -0.00306 -0.00193 0.00246 -0.00044 169 4YY -0.00363 0.00184 -0.00001 -0.00113 0.00003 170 4ZZ -0.00023 -0.00014 0.00089 -0.00026 0.00011 171 4XY 0.00142 -0.00135 0.00003 0.00168 -0.00002 172 4XZ -0.00284 0.00369 0.00203 -0.00204 0.00022 173 4YZ 0.00038 0.00132 0.00011 0.00000 -0.00008 174 16 H 1S -0.00476 0.02016 0.00650 -0.01304 -0.00031 175 2S -0.01426 0.02392 0.00534 -0.02562 -0.00458 176 17 H 1S 0.01568 0.00286 0.00665 0.00497 -0.00012 177 2S 0.02779 -0.00369 0.00429 0.01382 0.00001 178 18 H 1S 0.02040 0.00386 0.01138 -0.00075 -0.00023 179 2S 0.02627 -0.00371 0.01247 0.00675 0.00028 180 19 H 1S -0.00202 -0.00181 -0.00061 -0.00425 -0.00016 181 2S -0.00665 0.00107 -0.00089 -0.00989 -0.00018 182 20 H 1S 0.00375 -0.00141 0.00190 0.01246 0.00035 183 2S 0.00974 -0.00674 -0.00052 0.01875 0.00029 184 21 H 1S -0.02945 0.01401 -0.00483 -0.00814 0.00033 185 2S -0.02843 0.01788 -0.00475 -0.01338 -0.00067 186 22 H 1S 0.00045 -0.00975 -0.00533 0.00139 0.00007 187 2S 0.00730 -0.00640 0.00231 0.00016 0.00073 188 23 H 1S -0.00342 -0.03164 -0.01291 0.01170 0.00042 189 2S 0.00307 -0.05084 -0.02064 0.02778 0.00044 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00025 0.00166 43 4XY 0.00016 0.00042 0.00146 44 4XZ -0.00086 0.00048 -0.00038 0.00147 45 4YZ 0.00001 0.00006 0.00046 -0.00023 0.00192 46 4 H 1S 0.00043 0.00137 0.00038 0.00037 -0.00170 47 2S 0.00071 0.00374 0.00106 0.00177 -0.00353 48 5 H 1S 0.00013 -0.00360 -0.00183 -0.00183 0.00071 49 2S 0.00011 -0.00764 -0.00380 -0.00289 0.00149 50 6 H 1S 0.00068 0.00199 -0.00224 0.00135 -0.00733 51 2S -0.00246 0.00396 -0.00105 0.00287 -0.00651 52 7 H 1S -0.00134 0.00728 0.00492 0.00221 0.01374 53 2S -0.00115 0.00780 0.00505 0.00107 0.00998 54 8 O 1S 0.00186 -0.00015 0.00472 -0.00481 0.00419 55 2S -0.00415 0.00084 -0.01095 0.01111 -0.00917 56 2PX 0.00835 -0.01392 0.00472 -0.02045 0.01407 57 2PY -0.01672 0.00483 0.01111 0.01398 0.00986 58 2PZ 0.00732 0.02319 0.01511 -0.00359 -0.00087 59 3S -0.00035 -0.00056 -0.01374 0.00831 -0.01643 60 3PX 0.00482 -0.01120 0.00029 -0.01238 0.00878 61 3PY -0.01110 0.00302 0.00643 0.00953 0.00551 62 3PZ 0.00452 0.01586 0.00911 -0.00056 -0.00239 63 4XX -0.00009 0.00032 -0.00036 0.00026 0.00009 64 4YY -0.00087 0.00021 0.00085 0.00067 0.00082 65 4ZZ 0.00012 -0.00011 0.00000 -0.00029 0.00035 66 4XY 0.00033 -0.00031 0.00003 -0.00095 0.00054 67 4XZ -0.00020 -0.00014 -0.00023 0.00045 0.00007 68 4YZ 0.00016 0.00112 0.00036 -0.00013 0.00011 69 9 O 1S -0.00113 -0.00041 -0.00019 0.00019 -0.00025 70 2S 0.00172 0.00103 0.00005 -0.00040 0.00048 71 2PX -0.00322 -0.00312 -0.00571 -0.00061 -0.00497 72 2PY -0.00525 -0.00023 -0.00352 0.00129 -0.00300 73 2PZ -0.00191 0.00375 -0.00395 0.00218 -0.00361 74 3S 0.00284 0.00163 0.00090 -0.00219 0.00023 75 3PX -0.00166 -0.00236 -0.00407 -0.00033 -0.00223 76 3PY -0.00393 -0.00032 -0.00219 0.00113 -0.00193 77 3PZ -0.00071 0.00283 -0.00123 0.00133 -0.00308 78 4XX 0.00009 -0.00001 -0.00046 0.00004 0.00020 79 4YY 0.00005 0.00004 0.00039 0.00013 0.00029 80 4ZZ -0.00010 -0.00004 -0.00010 -0.00003 -0.00046 81 4XY 0.00045 -0.00017 0.00033 -0.00009 0.00023 82 4XZ 0.00027 -0.00014 0.00002 -0.00007 -0.00019 83 4YZ 0.00028 -0.00037 0.00037 -0.00016 -0.00001 84 10 C 1S 0.00003 -0.00062 -0.00037 0.00065 0.00023 85 2S -0.00028 0.00050 0.00055 -0.00101 -0.00046 86 2PX -0.00017 0.00050 -0.00007 -0.00114 0.00049 87 2PY 0.00039 0.00048 0.00037 0.00007 -0.00025 88 2PZ 0.00086 -0.00154 -0.00068 0.00209 0.00104 89 3S -0.00172 0.00030 0.00251 -0.00127 -0.00140 90 3PX -0.00055 -0.00056 -0.00074 -0.00019 0.00029 91 3PY 0.00030 0.00096 0.00040 0.00011 -0.00086 92 3PZ -0.00003 -0.00249 -0.00077 0.00054 0.00121 93 4XX 0.00004 0.00005 -0.00009 0.00012 0.00013 94 4YY 0.00009 0.00005 0.00006 0.00001 -0.00004 95 4ZZ -0.00008 -0.00017 0.00003 -0.00016 0.00000 96 4XY 0.00002 0.00000 0.00001 0.00005 0.00000 97 4XZ 0.00004 0.00017 0.00001 -0.00002 0.00001 98 4YZ 0.00002 0.00005 0.00004 -0.00003 -0.00004 99 11 C 1S -0.00008 -0.00049 -0.00020 0.00000 0.00011 100 2S 0.00002 0.00104 0.00070 -0.00019 -0.00086 101 2PX -0.00039 0.00049 0.00069 -0.00064 -0.00045 102 2PY -0.00053 -0.00051 0.00008 -0.00001 -0.00028 103 2PZ 0.00051 -0.00123 -0.00080 0.00047 0.00108 104 3S 0.00031 0.00205 0.00001 0.00124 0.00019 105 3PX 0.00016 0.00013 0.00060 -0.00079 0.00027 106 3PY -0.00050 -0.00008 0.00040 -0.00020 -0.00075 107 3PZ 0.00046 -0.00077 -0.00015 -0.00019 0.00030 108 4XX 0.00000 -0.00004 0.00007 -0.00003 -0.00007 109 4YY -0.00001 -0.00001 0.00012 -0.00006 -0.00013 110 4ZZ -0.00001 -0.00004 -0.00024 0.00008 0.00020 111 4XY -0.00002 0.00004 0.00000 0.00003 -0.00001 112 4XZ -0.00006 0.00009 0.00029 -0.00008 -0.00030 113 4YZ -0.00002 -0.00001 -0.00005 -0.00005 0.00005 114 12 C 1S 0.00008 -0.00011 0.00038 -0.00016 -0.00043 115 2S -0.00002 0.00080 -0.00017 0.00052 0.00030 116 2PX 0.00029 0.00017 -0.00560 0.00161 0.00504 117 2PY 0.00010 -0.00085 0.00230 -0.00075 -0.00154 118 2PZ -0.00048 0.00000 0.00325 -0.00149 -0.00330 119 3S 0.00091 -0.00076 -0.00075 -0.00094 0.00173 120 3PX -0.00001 0.00060 -0.00377 0.00168 0.00387 121 3PY -0.00033 0.00108 0.00102 0.00101 -0.00112 122 3PZ -0.00013 -0.00013 0.00331 -0.00147 -0.00305 123 4XX 0.00001 -0.00011 -0.00023 -0.00002 0.00021 124 4YY 0.00000 0.00000 0.00013 -0.00001 -0.00009 125 4ZZ -0.00004 0.00012 -0.00001 0.00009 -0.00009 126 4XY -0.00001 0.00007 0.00010 0.00005 -0.00009 127 4XZ -0.00003 0.00008 0.00023 -0.00002 -0.00015 128 4YZ 0.00001 -0.00007 -0.00004 0.00000 0.00003 129 13 C 1S -0.00006 -0.00029 -0.00007 -0.00015 0.00021 130 2S 0.00020 0.00039 0.00073 0.00017 -0.00062 131 2PX -0.00040 0.00168 0.00112 0.00113 -0.00166 132 2PY -0.00036 -0.00028 -0.00003 -0.00034 0.00047 133 2PZ 0.00041 -0.00081 0.00003 -0.00070 0.00061 134 3S -0.00034 0.00146 -0.00061 0.00230 -0.00015 135 3PX -0.00066 0.00195 0.00073 0.00173 -0.00124 136 3PY -0.00015 -0.00056 0.00100 -0.00120 -0.00023 137 3PZ -0.00027 -0.00077 -0.00075 0.00001 0.00098 138 4XX 0.00002 -0.00002 -0.00027 0.00005 0.00026 139 4YY 0.00000 -0.00001 0.00012 -0.00001 -0.00010 140 4ZZ -0.00001 0.00004 0.00015 -0.00003 -0.00014 141 4XY 0.00009 0.00008 -0.00017 0.00010 0.00022 142 4XZ -0.00003 0.00004 0.00000 0.00003 0.00001 143 4YZ -0.00004 -0.00003 0.00028 -0.00011 -0.00028 144 14 C 1S -0.00013 -0.00029 0.00016 -0.00048 0.00029 145 2S -0.00023 0.00012 -0.00026 0.00092 -0.00044 146 2PX -0.00212 -0.00136 0.00433 -0.00196 -0.00517 147 2PY 0.00021 0.00021 0.00101 -0.00046 -0.00090 148 2PZ 0.00109 0.00083 -0.00385 0.00186 0.00429 149 3S 0.00114 0.00122 0.00143 -0.00108 -0.00186 150 3PX -0.00074 -0.00019 0.00422 -0.00206 -0.00491 151 3PY -0.00027 -0.00053 0.00157 -0.00123 -0.00049 152 3PZ 0.00119 0.00131 -0.00242 0.00098 0.00296 153 4XX -0.00010 -0.00016 0.00005 -0.00017 -0.00001 154 4YY 0.00008 0.00007 0.00004 0.00010 -0.00007 155 4ZZ 0.00001 0.00017 -0.00002 0.00012 0.00000 156 4XY 0.00001 0.00011 -0.00003 0.00007 0.00001 157 4XZ -0.00004 0.00001 0.00000 -0.00003 -0.00008 158 4YZ -0.00004 -0.00009 0.00001 -0.00009 0.00002 159 15 C 1S -0.00015 0.00005 -0.00065 0.00087 0.00069 160 2S -0.00072 -0.00094 0.00175 -0.00214 -0.00188 161 2PX -0.00199 -0.00300 0.00231 -0.00443 -0.00160 162 2PY -0.00233 -0.00032 -0.00081 -0.00155 0.00050 163 2PZ 0.00113 0.00307 -0.00134 0.00101 0.00103 164 3S -0.00221 -0.00430 -0.00026 -0.00173 0.00001 165 3PX -0.00123 -0.00195 0.00166 -0.00304 -0.00252 166 3PY -0.00110 -0.00250 -0.00186 -0.00074 0.00115 167 3PZ 0.00142 0.00257 -0.00108 0.00144 -0.00021 168 4XX 0.00004 0.00018 -0.00037 0.00022 0.00043 169 4YY 0.00015 -0.00003 0.00013 -0.00003 -0.00015 170 4ZZ -0.00007 0.00003 0.00018 -0.00010 -0.00011 171 4XY 0.00001 -0.00004 -0.00002 -0.00009 0.00003 172 4XZ -0.00004 -0.00003 0.00006 -0.00004 -0.00023 173 4YZ 0.00001 0.00010 -0.00001 0.00000 -0.00001 174 16 H 1S 0.00002 0.00078 -0.00019 -0.00020 0.00044 175 2S 0.00153 0.00305 -0.00009 0.00037 -0.00013 176 17 H 1S 0.00032 -0.00055 -0.00128 0.00051 0.00126 177 2S 0.00033 -0.00110 -0.00256 0.00035 0.00282 178 18 H 1S 0.00017 -0.00023 0.00116 -0.00024 -0.00057 179 2S 0.00016 -0.00084 0.00147 -0.00089 -0.00103 180 19 H 1S -0.00020 -0.00006 -0.00041 0.00004 0.00040 181 2S -0.00042 0.00012 -0.00102 0.00048 0.00076 182 20 H 1S -0.00008 0.00003 -0.00004 0.00002 -0.00023 183 2S -0.00018 0.00021 0.00046 -0.00056 -0.00024 184 21 H 1S 0.00112 -0.00055 0.00137 -0.00012 -0.00126 185 2S 0.00160 -0.00050 0.00016 0.00045 -0.00062 186 22 H 1S -0.00030 0.00031 0.00088 -0.00045 -0.00090 187 2S -0.00071 0.00002 0.00118 -0.00037 -0.00185 188 23 H 1S -0.00006 -0.00121 -0.00009 0.00067 0.00003 189 2S -0.00015 -0.00138 -0.00071 0.00051 0.00017 46 47 48 49 50 46 4 H 1S 0.22350 47 2S 0.17401 0.16576 48 5 H 1S -0.04299 -0.08220 0.22401 49 2S -0.08901 -0.12034 0.18437 0.19873 50 6 H 1S -0.00082 -0.00205 -0.00730 -0.01842 0.21550 51 2S 0.00160 0.00589 -0.01730 -0.03275 0.15288 52 7 H 1S -0.00083 -0.00208 -0.00729 -0.01838 -0.01120 53 2S 0.00155 0.00582 -0.01727 -0.03267 -0.00665 54 8 O 1S 0.01026 0.00569 0.00889 0.00532 -0.00352 55 2S -0.02490 -0.01481 -0.02015 -0.01017 0.00990 56 2PX -0.06500 -0.11692 0.02511 0.08181 -0.02878 57 2PY -0.01389 -0.03143 -0.01447 -0.02780 0.01996 58 2PZ 0.02891 0.07567 -0.07387 -0.15909 -0.00581 59 3S -0.04014 -0.01081 -0.04563 -0.02899 0.01899 60 3PX -0.05427 -0.08764 0.02836 0.07363 -0.02013 61 3PY -0.00602 -0.01566 -0.00970 -0.01825 0.01569 62 3PZ 0.03094 0.06849 -0.06365 -0.12020 -0.00326 63 4XX 0.00638 0.00588 -0.00188 -0.00272 -0.00004 64 4YY -0.00047 -0.00281 0.00010 -0.00145 0.00060 65 4ZZ -0.00215 -0.00286 0.00617 0.00636 -0.00074 66 4XY 0.00191 -0.00179 0.00032 0.00176 0.00077 67 4XZ 0.00194 0.00098 0.00215 0.00178 -0.00091 68 4YZ 0.00018 0.00080 0.00168 -0.00307 0.00110 69 9 O 1S 0.01026 0.00569 0.00889 0.00532 0.01458 70 2S -0.02490 -0.01481 -0.02015 -0.01017 -0.02980 71 2PX -0.06500 -0.11695 0.02514 0.08188 0.01398 72 2PY 0.01385 0.03133 0.01458 0.02805 -0.01739 73 2PZ 0.02895 0.07578 -0.07388 -0.15914 0.04334 74 3S -0.04015 -0.01084 -0.04559 -0.02892 -0.07739 75 3PX -0.05427 -0.08766 0.02839 0.07367 0.00235 76 3PY 0.00598 0.01557 0.00979 0.01842 -0.00925 77 3PZ 0.03097 0.06857 -0.06367 -0.12025 0.03209 78 4XX 0.00638 0.00588 -0.00188 -0.00272 0.00288 79 4YY -0.00046 -0.00280 0.00010 -0.00146 0.00091 80 4ZZ -0.00214 -0.00286 0.00616 0.00636 0.00569 81 4XY -0.00192 0.00179 -0.00033 -0.00177 -0.00313 82 4XZ 0.00194 0.00098 0.00215 0.00178 0.00366 83 4YZ -0.00018 -0.00080 -0.00169 0.00306 -0.00319 84 10 C 1S -0.00148 -0.00290 0.00270 -0.00011 -0.00132 85 2S 0.00242 0.00563 -0.00472 -0.00130 0.00099 86 2PX 0.00373 0.00934 -0.00804 0.01067 -0.00111 87 2PY 0.00104 0.00523 -0.00102 -0.00205 0.00171 88 2PZ 0.00045 -0.00186 -0.00060 0.00670 -0.00124 89 3S 0.00556 0.00908 -0.01207 -0.00937 0.01423 90 3PX 0.00050 0.00122 -0.00231 0.00804 0.00070 91 3PY 0.00113 0.00426 0.00034 -0.00286 0.00473 92 3PZ -0.00515 -0.01008 0.00659 0.01556 -0.00304 93 4XX 0.00001 0.00015 0.00011 0.00053 -0.00050 94 4YY 0.00012 0.00038 -0.00020 -0.00022 -0.00037 95 4ZZ -0.00060 -0.00132 0.00062 0.00073 0.00053 96 4XY -0.00026 -0.00035 0.00045 0.00022 -0.00014 97 4XZ 0.00048 0.00118 -0.00073 -0.00062 -0.00044 98 4YZ 0.00012 0.00027 -0.00012 -0.00042 -0.00009 99 11 C 1S -0.00148 -0.00291 0.00270 -0.00010 0.00045 100 2S 0.00243 0.00563 -0.00472 -0.00130 0.00109 101 2PX 0.00373 0.00933 -0.00804 0.01068 0.00161 102 2PY -0.00104 -0.00522 0.00102 0.00202 0.00109 103 2PZ 0.00045 -0.00187 -0.00060 0.00673 -0.00104 104 3S 0.00560 0.00916 -0.01213 -0.00947 -0.00625 105 3PX 0.00050 0.00121 -0.00231 0.00805 -0.00654 106 3PY -0.00113 -0.00426 -0.00034 0.00286 0.00366 107 3PZ -0.00515 -0.01010 0.00659 0.01559 -0.00273 108 4XX 0.00001 0.00014 0.00011 0.00053 0.00098 109 4YY 0.00012 0.00038 -0.00020 -0.00023 0.00039 110 4ZZ -0.00060 -0.00132 0.00062 0.00073 -0.00090 111 4XY 0.00026 0.00035 -0.00045 -0.00022 -0.00011 112 4XZ 0.00048 0.00118 -0.00073 -0.00062 0.00130 113 4YZ -0.00011 -0.00027 0.00012 0.00042 -0.00010 114 12 C 1S 0.00143 0.00191 -0.00145 -0.00192 0.00601 115 2S -0.00087 -0.00083 0.00102 0.00051 -0.01493 116 2PX -0.01077 -0.02156 0.00985 0.01930 -0.02506 117 2PY 0.00153 0.00370 -0.00185 -0.00326 0.00205 118 2PZ 0.00282 0.00565 -0.00338 -0.01360 0.02150 119 3S -0.01838 -0.02976 0.02162 0.03444 -0.01948 120 3PX -0.00435 -0.00955 0.00370 0.00890 -0.02452 121 3PY 0.01008 0.01788 -0.01276 -0.02265 0.00646 122 3PZ 0.00829 0.01475 -0.00673 -0.01665 0.01188 123 4XX 0.00012 -0.00027 -0.00017 0.00052 0.00237 124 4YY 0.00009 0.00042 -0.00012 -0.00043 -0.00130 125 4ZZ 0.00020 0.00042 -0.00023 -0.00084 0.00016 126 4XY 0.00012 0.00035 0.00000 -0.00028 0.00041 127 4XZ 0.00031 0.00087 -0.00017 -0.00005 -0.00178 128 4YZ -0.00004 -0.00013 0.00002 0.00029 -0.00042 129 13 C 1S -0.00095 -0.00200 0.00063 0.00066 0.00082 130 2S 0.00273 0.00547 -0.00138 -0.00226 -0.00296 131 2PX 0.00764 0.01687 -0.00489 -0.01326 -0.02685 132 2PY -0.00023 -0.00112 0.00007 0.00430 0.00213 133 2PZ -0.00253 -0.00557 0.00086 0.00875 0.02061 134 3S 0.01094 0.01804 -0.01210 -0.01745 -0.00646 135 3PX 0.00933 0.01869 -0.00798 -0.01867 -0.02164 136 3PY 0.00199 0.00255 -0.00185 -0.00053 0.00338 137 3PZ -0.00084 -0.00354 -0.00144 0.00367 0.01693 138 4XX -0.00050 -0.00101 0.00039 0.00096 -0.00102 139 4YY 0.00037 0.00070 -0.00023 -0.00051 0.00002 140 4ZZ 0.00047 0.00082 -0.00041 -0.00114 0.00110 141 4XY -0.00021 -0.00047 0.00014 0.00053 -0.00076 142 4XZ 0.00017 0.00027 -0.00006 -0.00017 -0.00068 143 4YZ 0.00044 0.00086 -0.00038 -0.00089 0.00057 144 14 C 1S -0.00094 -0.00199 0.00063 0.00066 0.00040 145 2S 0.00273 0.00548 -0.00138 -0.00226 -0.00106 146 2PX 0.00762 0.01681 -0.00486 -0.01322 0.00592 147 2PY 0.00022 0.00112 -0.00007 -0.00430 -0.00079 148 2PZ -0.00252 -0.00553 0.00085 0.00872 -0.00433 149 3S 0.01086 0.01789 -0.01201 -0.01728 0.00810 150 3PX 0.00927 0.01855 -0.00790 -0.01854 0.00939 151 3PY -0.00201 -0.00260 0.00188 0.00058 0.00344 152 3PZ -0.00085 -0.00355 -0.00142 0.00371 -0.00180 153 4XX -0.00050 -0.00101 0.00039 0.00096 0.00094 154 4YY 0.00037 0.00070 -0.00023 -0.00051 -0.00043 155 4ZZ 0.00047 0.00082 -0.00041 -0.00114 -0.00017 156 4XY 0.00021 0.00047 -0.00014 -0.00053 -0.00129 157 4XZ 0.00017 0.00026 -0.00006 -0.00017 0.00016 158 4YZ -0.00044 -0.00086 0.00038 0.00089 0.00122 159 15 C 1S 0.00142 0.00191 -0.00145 -0.00191 -0.00217 160 2S -0.00087 -0.00083 0.00102 0.00051 0.00569 161 2PX -0.01077 -0.02158 0.00986 0.01929 0.01890 162 2PY -0.00153 -0.00370 0.00186 0.00327 0.00821 163 2PZ 0.00282 0.00567 -0.00338 -0.01359 -0.01270 164 3S -0.01831 -0.02964 0.02154 0.03427 0.00328 165 3PX -0.00438 -0.00963 0.00375 0.00897 0.01992 166 3PY -0.01005 -0.01783 0.01271 0.02257 -0.00383 167 3PZ 0.00826 0.01473 -0.00670 -0.01660 -0.01167 168 4XX 0.00012 -0.00027 -0.00018 0.00052 -0.00039 169 4YY 0.00009 0.00042 -0.00012 -0.00042 -0.00023 170 4ZZ 0.00020 0.00041 -0.00023 -0.00083 0.00048 171 4XY -0.00012 -0.00035 0.00000 0.00028 -0.00024 172 4XZ 0.00031 0.00087 -0.00017 -0.00005 0.00001 173 4YZ 0.00004 0.00012 -0.00002 -0.00029 0.00028 174 16 H 1S 0.00266 0.00704 -0.00402 0.00596 -0.00257 175 2S 0.00728 0.01620 -0.00758 -0.00844 -0.00623 176 17 H 1S -0.00241 -0.00705 0.00356 0.00219 -0.00512 177 2S -0.00501 -0.01207 0.00648 0.00729 -0.01066 178 18 H 1S -0.00050 0.00055 0.00045 0.00001 -0.00806 179 2S -0.00052 0.00034 0.00164 0.00219 -0.00417 180 19 H 1S -0.00069 -0.00180 0.00108 0.00129 -0.00193 181 2S -0.00121 -0.00265 0.00092 0.00049 -0.00035 182 20 H 1S -0.00069 -0.00181 0.00108 0.00129 0.00096 183 2S -0.00123 -0.00268 0.00094 0.00053 0.00362 184 21 H 1S -0.00049 0.00055 0.00045 0.00001 -0.00202 185 2S -0.00051 0.00037 0.00163 0.00217 -0.00893 186 22 H 1S 0.00266 0.00702 -0.00401 0.00597 0.00508 187 2S 0.00726 0.01617 -0.00757 -0.00842 0.01534 188 23 H 1S -0.00241 -0.00706 0.00355 0.00220 0.00249 189 2S -0.00500 -0.01207 0.00647 0.00728 0.00448 51 52 53 54 55 51 2S 0.12401 52 7 H 1S -0.00664 0.21548 53 2S 0.00087 0.15283 0.12393 54 8 O 1S -0.00324 0.01459 0.01573 2.07557 55 2S 0.00968 -0.02982 -0.03190 -0.17799 0.50359 56 2PX -0.05950 0.01402 0.01601 -0.01250 0.02848 57 2PY 0.04323 0.01733 0.02194 0.03973 -0.07465 58 2PZ 0.00668 0.04333 0.07305 -0.00477 0.00372 59 3S 0.01366 -0.07740 -0.06868 -0.24522 0.59249 60 3PX -0.04090 0.00238 -0.00172 -0.00937 0.02092 61 3PY 0.03096 0.00921 0.01052 0.02573 -0.04922 62 3PZ 0.00730 0.03205 0.04913 -0.00453 0.00463 63 4XX 0.00016 0.00288 0.00109 -0.01520 -0.00285 64 4YY 0.00203 0.00090 0.00185 -0.01267 -0.00834 65 4ZZ -0.00139 0.00570 0.00403 -0.01397 -0.00547 66 4XY -0.00066 0.00313 0.00327 -0.00149 0.00343 67 4XZ -0.00084 0.00366 0.00124 -0.00372 0.00792 68 4YZ 0.00143 0.00318 0.00428 -0.00139 0.00292 69 9 O 1S 0.01570 -0.00352 -0.00323 0.00092 -0.00175 70 2S -0.03185 0.00990 0.00967 -0.00175 0.00434 71 2PX 0.01591 -0.02876 -0.05948 -0.00452 0.00773 72 2PY -0.02199 -0.01996 -0.04329 -0.01104 0.02886 73 2PZ 0.07317 -0.00591 0.00646 -0.00934 0.01776 74 3S -0.06861 0.01896 0.01360 -0.01294 0.02674 75 3PX -0.00180 -0.02011 -0.04088 -0.00662 0.01439 76 3PY -0.01055 -0.01569 -0.03100 -0.00453 0.01239 77 3PZ 0.04925 -0.00334 0.00714 -0.01028 0.02059 78 4XX 0.00108 -0.00004 0.00016 0.00031 -0.00032 79 4YY 0.00186 0.00061 0.00204 0.00035 -0.00119 80 4ZZ 0.00403 -0.00074 -0.00140 -0.00024 0.00068 81 4XY -0.00327 -0.00076 0.00066 0.00079 -0.00193 82 4XZ 0.00123 -0.00092 -0.00084 0.00022 -0.00068 83 4YZ -0.00429 -0.00109 -0.00142 0.00075 -0.00177 84 10 C 1S -0.00232 0.00046 0.00048 -0.00056 0.00228 85 2S 0.00126 0.00108 0.00572 0.00099 -0.00252 86 2PX -0.00626 0.00160 0.00503 0.00448 -0.00962 87 2PY 0.00757 -0.00108 0.00100 -0.00124 0.00340 88 2PZ -0.00090 -0.00101 -0.00797 -0.00165 0.00099 89 3S 0.01822 -0.00633 -0.00094 0.00837 -0.01855 90 3PX -0.00230 -0.00653 -0.00371 0.00231 -0.00416 91 3PY 0.00673 -0.00366 -0.00287 -0.00265 0.00504 92 3PZ -0.00337 -0.00267 -0.00751 0.00096 -0.00119 93 4XX -0.00091 0.00098 0.00069 0.00014 -0.00029 94 4YY -0.00020 0.00039 0.00064 -0.00007 0.00012 95 4ZZ 0.00066 -0.00090 -0.00134 0.00013 -0.00040 96 4XY 0.00005 0.00011 -0.00020 -0.00014 0.00034 97 4XZ -0.00083 0.00130 0.00175 0.00013 -0.00031 98 4YZ -0.00029 0.00010 0.00041 0.00001 0.00011 99 11 C 1S 0.00047 -0.00132 -0.00232 0.00035 -0.00036 100 2S 0.00574 0.00099 0.00125 -0.00090 0.00121 101 2PX 0.00507 -0.00110 -0.00626 -0.00001 0.00059 102 2PY -0.00096 -0.00170 -0.00757 0.00021 -0.00149 103 2PZ -0.00807 -0.00124 -0.00091 0.00074 -0.00001 104 3S -0.00086 0.01426 0.01826 -0.00139 0.00520 105 3PX -0.00370 0.00070 -0.00230 0.00066 -0.00116 106 3PY 0.00288 -0.00473 -0.00674 0.00031 -0.00169 107 3PZ -0.00761 -0.00306 -0.00339 0.00119 -0.00312 108 4XX 0.00068 -0.00050 -0.00091 0.00004 -0.00018 109 4YY 0.00065 -0.00037 -0.00020 -0.00004 0.00000 110 4ZZ -0.00135 0.00053 0.00066 -0.00007 0.00014 111 4XY 0.00020 0.00014 -0.00005 -0.00020 0.00047 112 4XZ 0.00176 -0.00044 -0.00083 -0.00011 0.00016 113 4YZ -0.00041 0.00009 0.00029 0.00014 -0.00015 114 12 C 1S 0.00675 -0.00217 -0.00428 -0.00022 -0.00033 115 2S -0.01325 0.00570 0.00823 -0.00083 0.00190 116 2PX -0.02743 0.01883 0.02241 -0.00029 0.00261 117 2PY 0.00704 -0.00819 -0.01238 0.00057 -0.00159 118 2PZ 0.02829 -0.01268 -0.02170 -0.00037 -0.00241 119 3S -0.02522 0.00325 0.00515 0.00478 -0.01173 120 3PX -0.02497 0.01988 0.02249 0.00034 0.00063 121 3PY 0.01130 0.00388 0.00373 -0.00292 0.00709 122 3PZ 0.01832 -0.01163 -0.01649 -0.00038 -0.00261 123 4XX 0.00128 -0.00039 -0.00119 0.00005 0.00009 124 4YY -0.00061 -0.00023 -0.00023 -0.00013 0.00025 125 4ZZ 0.00053 0.00048 0.00102 -0.00024 0.00047 126 4XY 0.00025 0.00024 0.00025 -0.00001 0.00007 127 4XZ -0.00071 0.00001 0.00013 -0.00001 -0.00013 128 4YZ -0.00067 -0.00028 -0.00010 0.00001 0.00003 129 13 C 1S 0.00005 0.00040 0.00059 0.00003 0.00010 130 2S -0.00131 -0.00107 -0.00060 0.00038 -0.00105 131 2PX -0.01972 0.00590 0.02536 -0.00238 0.00425 132 2PY 0.00414 0.00079 0.00060 0.00041 -0.00032 133 2PZ 0.00500 -0.00432 -0.01694 0.00198 -0.00298 134 3S -0.00195 0.00816 0.00621 -0.00543 0.01364 135 3PX -0.01157 0.00940 0.02185 -0.00314 0.00674 136 3PY 0.00512 -0.00346 -0.00530 0.00232 -0.00621 137 3PZ 0.00926 -0.00178 -0.01227 0.00044 0.00084 138 4XX -0.00140 0.00094 0.00117 0.00000 0.00009 139 4YY 0.00026 -0.00043 -0.00052 -0.00004 0.00004 140 4ZZ 0.00141 -0.00018 -0.00024 0.00000 -0.00011 141 4XY -0.00166 0.00128 0.00125 0.00015 -0.00016 142 4XZ -0.00025 0.00016 0.00024 -0.00004 0.00009 143 4YZ 0.00089 -0.00121 -0.00070 -0.00002 -0.00007 144 14 C 1S 0.00059 0.00083 0.00006 0.00025 -0.00129 145 2S -0.00059 -0.00297 -0.00133 -0.00139 0.00317 146 2PX 0.02536 -0.02681 -0.01963 -0.00321 0.00263 147 2PY -0.00063 -0.00212 -0.00408 0.00047 -0.00153 148 2PZ -0.01692 0.02055 0.00488 0.00086 0.00027 149 3S 0.00615 -0.00652 -0.00205 0.00079 -0.00746 150 3PX 0.02182 -0.02163 -0.01154 -0.00141 -0.00211 151 3PY 0.00526 -0.00339 -0.00511 0.00425 -0.00988 152 3PZ -0.01228 0.01686 0.00914 0.00192 -0.00331 153 4XX 0.00117 -0.00102 -0.00139 0.00007 -0.00017 154 4YY -0.00052 0.00002 0.00026 -0.00006 0.00022 155 4ZZ -0.00024 0.00110 0.00140 -0.00013 0.00056 156 4XY -0.00126 0.00076 0.00166 0.00001 0.00003 157 4XZ 0.00024 -0.00068 -0.00025 -0.00007 0.00008 158 4YZ 0.00070 -0.00058 -0.00089 0.00018 -0.00030 159 15 C 1S -0.00428 0.00599 0.00672 -0.00006 0.00144 160 2S 0.00821 -0.01490 -0.01321 0.00124 -0.00356 161 2PX 0.02247 -0.02502 -0.02729 0.00403 -0.00920 162 2PY 0.01243 -0.00208 -0.00709 0.00015 -0.00011 163 2PZ -0.02171 0.02145 0.02813 0.00063 0.00159 164 3S 0.00517 -0.01932 -0.02501 -0.00071 0.00712 165 3PX 0.02252 -0.02448 -0.02489 -0.00229 0.00370 166 3PY -0.00366 -0.00640 -0.01123 -0.00273 0.00815 167 3PZ -0.01653 0.01186 0.01822 -0.00409 0.00911 168 4XX -0.00120 0.00237 0.00128 0.00035 -0.00046 169 4YY -0.00023 -0.00130 -0.00061 0.00017 -0.00051 170 4ZZ 0.00102 0.00016 0.00053 0.00016 -0.00055 171 4XY -0.00025 -0.00041 -0.00025 0.00005 -0.00017 172 4XZ 0.00013 -0.00177 -0.00071 -0.00011 0.00025 173 4YZ 0.00010 0.00041 0.00066 0.00000 0.00013 174 16 H 1S -0.00698 0.00506 0.00719 0.00248 -0.00572 175 2S -0.01089 0.01531 0.01710 -0.00390 0.00520 176 17 H 1S -0.00981 0.00248 0.00465 0.00058 -0.00069 177 2S -0.01721 0.00446 0.00590 0.00121 -0.00104 178 18 H 1S -0.00437 -0.00202 -0.00284 0.00027 -0.00065 179 2S -0.00118 -0.00895 -0.01063 0.00064 -0.00182 180 19 H 1S 0.00432 0.00095 -0.00011 -0.00010 0.00005 181 2S 0.00497 0.00361 0.00234 -0.00077 0.00190 182 20 H 1S -0.00009 -0.00193 0.00431 0.00019 0.00028 183 2S 0.00234 -0.00036 0.00493 0.00148 -0.00269 184 21 H 1S -0.00285 -0.00803 -0.00432 0.00030 -0.00115 185 2S -0.01062 -0.00414 -0.00114 -0.00251 0.00538 186 22 H 1S 0.00722 -0.00256 -0.00697 -0.00029 0.00059 187 2S 0.01716 -0.00621 -0.01088 -0.00186 0.00405 188 23 H 1S 0.00466 -0.00510 -0.00974 -0.00177 0.00219 189 2S 0.00592 -0.01064 -0.01714 -0.00270 0.00418 56 57 58 59 60 56 2PX 0.64792 57 2PY -0.02579 0.66571 58 2PZ -0.13783 -0.04098 0.71641 59 3S 0.04936 -0.22003 0.05272 0.75616 60 3PX 0.40598 -0.03477 -0.15874 0.03225 0.26576 61 3PY -0.03527 0.42242 -0.03762 -0.14008 -0.03216 62 3PZ -0.14602 -0.04615 0.46270 0.04136 -0.13783 63 4XX -0.01347 -0.00531 0.00322 -0.00420 -0.00784 64 4YY 0.00250 0.04106 -0.00245 -0.01836 0.00029 65 4ZZ 0.00533 -0.00589 -0.00730 -0.00645 0.00400 66 4XY 0.02796 -0.00807 -0.00450 0.00489 0.01726 67 4XZ -0.00235 0.00090 -0.00742 0.00741 -0.00076 68 4YZ -0.00402 -0.00307 0.02923 0.00412 -0.00508 69 9 O 1S -0.00451 0.01105 -0.00932 -0.01295 -0.00662 70 2S 0.00771 -0.02889 0.01772 0.02677 0.01437 71 2PX 0.00554 0.00096 -0.01627 0.03679 0.00627 72 2PY -0.00089 0.13550 -0.00560 0.05938 -0.00132 73 2PZ -0.01622 0.00585 0.00702 0.07080 -0.00568 74 3S 0.03681 -0.05941 0.07058 0.08394 0.02856 75 3PX 0.00625 0.00137 -0.00569 0.02855 0.00660 76 3PY -0.00190 0.10448 -0.01074 0.02902 -0.00114 77 3PZ -0.00997 0.00181 0.01672 0.05957 -0.00632 78 4XX -0.00140 -0.00226 -0.00269 -0.00148 -0.00031 79 4YY 0.00051 0.00223 0.00073 -0.00513 -0.00009 80 4ZZ -0.00158 -0.00197 -0.00341 0.00135 -0.00074 81 4XY -0.00037 -0.00332 0.00069 -0.00244 0.00008 82 4XZ -0.00132 -0.00299 -0.00072 -0.00059 -0.00070 83 4YZ 0.00020 -0.00194 -0.00060 -0.00258 -0.00036 84 10 C 1S -0.00380 -0.00114 0.00312 -0.00116 -0.00097 85 2S 0.01216 -0.00117 -0.00877 -0.00489 0.00699 86 2PX 0.01822 0.00507 -0.02212 -0.02702 0.01209 87 2PY -0.00615 -0.00452 0.00846 0.00434 -0.00447 88 2PZ -0.00593 0.00074 -0.00280 0.01800 -0.00653 89 3S 0.01258 0.03109 -0.02068 -0.02748 0.00881 90 3PX 0.01346 0.01813 -0.03042 -0.01421 0.01046 91 3PY -0.01907 -0.00899 0.03011 0.00735 -0.01351 92 3PZ 0.02773 0.01367 -0.04814 0.00311 0.01959 93 4XX -0.00093 0.00024 0.00025 -0.00059 -0.00078 94 4YY -0.00022 -0.00054 0.00078 0.00044 -0.00045 95 4ZZ 0.00224 -0.00010 -0.00182 -0.00016 0.00192 96 4XY -0.00076 -0.00014 0.00110 0.00080 -0.00051 97 4XZ 0.00009 -0.00041 0.00040 -0.00116 -0.00035 98 4YZ -0.00011 -0.00024 0.00069 -0.00073 0.00011 99 11 C 1S 0.00404 0.00108 -0.00486 -0.00302 0.00391 100 2S -0.00893 -0.00205 0.01105 0.00784 -0.00955 101 2PX 0.00209 -0.00350 0.00418 -0.00132 0.00212 102 2PY -0.00087 0.00314 -0.00131 0.00366 -0.00075 103 2PZ 0.00994 0.00005 -0.00779 -0.01231 0.01199 104 3S -0.02586 -0.00371 0.01647 0.00764 -0.02373 105 3PX 0.00457 -0.01138 0.00981 -0.00273 0.00319 106 3PY -0.00795 0.00147 0.00788 0.00056 -0.00613 107 3PZ 0.00209 -0.00664 0.00187 -0.01042 0.00365 108 4XX 0.00035 -0.00002 -0.00015 -0.00035 0.00055 109 4YY 0.00056 -0.00024 -0.00030 0.00020 0.00032 110 4ZZ 0.00002 0.00066 -0.00126 -0.00016 0.00000 111 4XY -0.00080 -0.00022 0.00112 0.00093 -0.00060 112 4XZ -0.00059 -0.00033 0.00133 0.00111 -0.00060 113 4YZ 0.00081 0.00016 -0.00077 -0.00109 0.00079 114 12 C 1S 0.00196 -0.00012 -0.00038 0.00417 0.00087 115 2S -0.01055 0.00069 0.00620 0.00260 -0.00952 116 2PX -0.00509 0.00507 -0.01086 -0.00467 -0.00798 117 2PY 0.00636 -0.00593 0.00506 -0.00356 0.00668 118 2PZ 0.00385 -0.00209 0.00368 0.01629 0.00036 119 3S 0.01344 -0.01505 -0.00946 -0.02206 0.00993 120 3PX -0.00600 0.01029 -0.00672 -0.00574 -0.00766 121 3PY -0.01725 0.00351 0.01297 0.01074 -0.01274 122 3PZ 0.00465 -0.00630 0.01135 0.01419 0.00164 123 4XX 0.00284 0.00058 -0.00301 -0.00127 0.00285 124 4YY -0.00074 -0.00051 0.00126 0.00029 -0.00057 125 4ZZ -0.00252 0.00016 0.00186 0.00152 -0.00228 126 4XY -0.00087 0.00024 0.00054 -0.00019 -0.00059 127 4XZ -0.00149 -0.00051 0.00179 0.00050 -0.00135 128 4YZ 0.00036 0.00001 -0.00037 -0.00001 0.00031 129 13 C 1S 0.00146 -0.00082 -0.00083 -0.00063 0.00134 130 2S -0.00391 -0.00068 0.00295 -0.00216 -0.00260 131 2PX -0.04306 -0.00106 0.03265 0.01708 -0.03881 132 2PY 0.00711 -0.00081 -0.00413 -0.00386 0.00824 133 2PZ 0.03019 0.00202 -0.02211 -0.01805 0.03036 134 3S -0.02279 0.01674 0.01056 0.01899 -0.01860 135 3PX -0.04394 0.00763 0.03170 0.01955 -0.03928 136 3PY 0.01554 -0.00399 -0.00337 -0.00642 0.01312 137 3PZ 0.02320 0.01236 -0.02613 -0.00831 0.02233 138 4XX 0.00031 -0.00001 -0.00068 -0.00044 0.00021 139 4YY -0.00041 -0.00024 0.00034 0.00028 -0.00032 140 4ZZ -0.00058 -0.00028 0.00066 0.00054 -0.00046 141 4XY -0.00003 0.00001 0.00025 -0.00178 0.00025 142 4XZ -0.00051 0.00026 0.00007 0.00022 -0.00043 143 4YZ 0.00033 -0.00006 0.00020 0.00067 0.00026 144 14 C 1S 0.00316 0.00082 -0.00061 0.00114 0.00189 145 2S -0.01245 0.00223 0.00106 0.00790 -0.01050 146 2PX -0.00850 0.00005 0.00171 0.03867 -0.01367 147 2PY 0.00183 0.00069 0.00195 -0.00183 0.00021 148 2PZ -0.00688 -0.00066 0.00447 -0.01425 -0.00372 149 3S -0.01253 -0.03846 0.04554 0.00167 -0.01057 150 3PX -0.00809 -0.01578 0.02043 0.02446 -0.01116 151 3PY 0.01631 0.00469 -0.00929 -0.01276 0.01249 152 3PZ -0.00859 -0.01123 0.01848 -0.01831 -0.00384 153 4XX 0.00235 0.00047 -0.00184 -0.00011 0.00200 154 4YY -0.00167 0.00014 0.00100 0.00019 -0.00129 155 4ZZ -0.00253 0.00020 0.00209 0.00009 -0.00180 156 4XY -0.00170 -0.00006 0.00140 -0.00011 -0.00142 157 4XZ -0.00035 -0.00047 0.00009 0.00016 -0.00017 158 4YZ 0.00253 0.00052 -0.00236 -0.00123 0.00240 159 15 C 1S -0.00870 -0.00185 0.00814 -0.00561 -0.00392 160 2S 0.01380 0.00158 -0.00917 -0.00091 0.00999 161 2PX 0.06019 0.00863 -0.05236 -0.01761 0.05170 162 2PY 0.01145 -0.00099 -0.01314 -0.00056 0.01067 163 2PZ -0.01993 -0.00436 0.02774 -0.01788 -0.01447 164 3S 0.05999 0.03809 -0.09356 0.00110 0.04681 165 3PX 0.03309 -0.01203 -0.02394 0.00859 0.02869 166 3PY 0.03521 0.00562 -0.05506 0.00726 0.02786 167 3PZ -0.03600 -0.01762 0.04415 0.00833 -0.02874 168 4XX -0.00292 -0.00032 0.00200 -0.00246 -0.00148 169 4YY 0.00016 0.00000 0.00057 0.00011 -0.00020 170 4ZZ 0.00087 0.00000 0.00045 0.00027 0.00035 171 4XY 0.00093 -0.00031 0.00014 -0.00047 0.00083 172 4XZ 0.00017 0.00046 -0.00175 0.00070 -0.00011 173 4YZ -0.00009 -0.00005 0.00007 -0.00070 0.00009 174 16 H 1S 0.00292 0.00146 -0.00478 -0.01335 -0.00016 175 2S -0.03408 -0.03731 0.06462 0.00938 -0.02982 176 17 H 1S 0.00313 0.00275 -0.00693 -0.00619 0.00336 177 2S 0.01766 0.00417 -0.02059 -0.01249 0.01547 178 18 H 1S -0.00043 -0.00415 0.00616 -0.00284 -0.00001 179 2S 0.00854 -0.00308 0.00133 -0.00271 0.00716 180 19 H 1S -0.00034 0.00008 -0.00141 0.00235 -0.00114 181 2S -0.00464 0.00424 -0.00295 0.00494 -0.00491 182 20 H 1S 0.00315 -0.00016 -0.00406 -0.00398 0.00455 183 2S 0.00743 -0.00121 -0.00155 -0.00954 0.00837 184 21 H 1S 0.00312 0.00246 -0.00082 0.00162 0.00070 185 2S -0.00055 -0.00900 -0.00038 0.01043 -0.00214 186 22 H 1S -0.00035 -0.00239 0.00405 0.00245 0.00061 187 2S 0.00768 0.00836 -0.00691 0.01127 0.00769 188 23 H 1S -0.00116 0.00041 -0.00144 0.01642 -0.00080 189 2S -0.00434 -0.00208 0.00442 0.01707 -0.00079 61 62 63 64 65 61 3PY 0.26986 62 3PZ -0.03454 0.30840 63 4XX -0.00286 0.00301 0.00104 64 4YY 0.02560 -0.00326 -0.00033 0.00294 65 4ZZ -0.00371 -0.00471 0.00002 -0.00023 0.00079 66 4XY -0.00593 -0.00506 -0.00037 -0.00030 0.00034 67 4XZ 0.00086 -0.00424 0.00009 -0.00005 0.00011 68 4YZ -0.00251 0.01811 0.00023 -0.00015 -0.00019 69 9 O 1S 0.00454 -0.01027 0.00031 0.00035 -0.00024 70 2S -0.01242 0.02058 -0.00032 -0.00120 0.00068 71 2PX 0.00196 -0.01000 -0.00140 0.00051 -0.00158 72 2PY 0.10448 -0.00165 0.00226 -0.00223 0.00197 73 2PZ 0.01093 0.01672 -0.00269 0.00072 -0.00342 74 3S -0.02905 0.05943 -0.00148 -0.00514 0.00136 75 3PX 0.00118 -0.00632 -0.00031 -0.00009 -0.00074 76 3PY 0.07828 -0.00611 0.00118 -0.00014 0.00093 77 3PZ 0.00624 0.02061 -0.00184 -0.00022 -0.00230 78 4XX -0.00118 -0.00184 0.00050 -0.00026 -0.00004 79 4YY 0.00014 -0.00021 -0.00026 0.00085 -0.00029 80 4ZZ -0.00094 -0.00229 -0.00004 -0.00029 0.00025 81 4XY -0.00244 0.00040 -0.00010 -0.00011 0.00002 82 4XZ -0.00180 -0.00023 0.00005 -0.00015 0.00008 83 4YZ -0.00155 -0.00015 0.00000 -0.00014 0.00004 84 10 C 1S -0.00086 0.00116 0.00046 0.00040 0.00021 85 2S -0.00247 -0.00346 -0.00072 -0.00041 0.00056 86 2PX -0.00198 -0.01267 -0.00019 -0.00023 0.00142 87 2PY -0.00335 0.00585 0.00039 -0.00003 -0.00010 88 2PZ 0.00534 -0.00683 0.00000 -0.00064 -0.00159 89 3S 0.01880 -0.01349 -0.00045 0.00149 -0.00030 90 3PX 0.00960 -0.01983 -0.00034 0.00081 0.00048 91 3PY -0.00614 0.02008 0.00079 -0.00051 -0.00047 92 3PZ 0.01102 -0.03596 -0.00089 0.00055 -0.00017 93 4XX 0.00013 0.00033 -0.00003 -0.00002 0.00005 94 4YY -0.00037 0.00083 -0.00008 -0.00001 0.00006 95 4ZZ 0.00007 -0.00189 0.00010 0.00000 -0.00010 96 4XY 0.00004 0.00072 0.00001 0.00003 -0.00003 97 4XZ -0.00063 0.00109 -0.00016 0.00000 0.00024 98 4YZ -0.00034 0.00072 0.00002 0.00004 0.00005 99 11 C 1S 0.00036 -0.00479 0.00039 0.00020 0.00013 100 2S -0.00119 0.00936 -0.00038 -0.00039 0.00007 101 2PX -0.00402 0.00349 0.00086 -0.00015 -0.00014 102 2PY 0.00360 -0.00253 -0.00007 -0.00010 -0.00042 103 2PZ -0.00175 -0.00682 0.00102 0.00069 -0.00005 104 3S -0.00327 0.01706 -0.00093 -0.00005 0.00064 105 3PX -0.00885 0.00547 0.00070 -0.00042 -0.00017 106 3PY 0.00121 0.00420 0.00017 -0.00011 -0.00045 107 3PZ -0.00585 -0.00024 0.00061 0.00010 0.00006 108 4XX 0.00000 -0.00026 0.00007 0.00001 -0.00005 109 4YY -0.00020 -0.00007 -0.00005 -0.00003 0.00001 110 4ZZ 0.00047 -0.00093 -0.00002 0.00003 0.00004 111 4XY -0.00006 0.00079 0.00004 0.00000 -0.00004 112 4XZ -0.00009 0.00110 -0.00003 -0.00006 -0.00004 113 4YZ -0.00008 -0.00050 0.00003 0.00005 0.00005 114 12 C 1S 0.00084 -0.00100 0.00014 -0.00035 -0.00059 115 2S 0.00063 0.00697 -0.00070 0.00001 0.00049 116 2PX 0.00069 -0.00652 -0.00054 0.00039 0.00162 117 2PY -0.00535 0.00313 0.00032 -0.00001 -0.00047 118 2PZ 0.00211 0.00014 -0.00035 -0.00100 -0.00143 119 3S -0.01204 -0.00814 -0.00027 -0.00009 0.00113 120 3PX 0.00556 -0.00202 -0.00061 0.00059 0.00155 121 3PY 0.00295 0.01205 -0.00014 0.00005 -0.00034 122 3PZ -0.00120 0.00637 -0.00022 -0.00109 -0.00116 123 4XX 0.00038 -0.00271 0.00027 0.00006 -0.00011 124 4YY -0.00046 0.00102 -0.00002 -0.00002 -0.00001 125 4ZZ 0.00020 0.00156 -0.00012 -0.00004 0.00003 126 4XY 0.00018 0.00056 -0.00002 0.00003 0.00002 127 4XZ -0.00030 0.00155 -0.00009 -0.00004 0.00003 128 4YZ -0.00001 -0.00033 0.00000 0.00001 -0.00001 129 13 C 1S -0.00076 -0.00103 0.00009 0.00004 0.00015 130 2S -0.00014 0.00345 -0.00010 0.00005 -0.00011 131 2PX -0.00035 0.03018 -0.00275 -0.00045 0.00128 132 2PY -0.00030 -0.00422 0.00069 0.00012 0.00009 133 2PZ 0.00159 -0.01988 0.00236 0.00073 -0.00097 134 3S 0.01304 0.01221 -0.00049 0.00033 -0.00011 135 3PX 0.00580 0.02969 -0.00242 -0.00017 0.00105 136 3PY -0.00228 -0.00474 0.00064 -0.00018 -0.00029 137 3PZ 0.00878 -0.02176 0.00161 0.00088 -0.00081 138 4XX -0.00012 -0.00053 0.00002 0.00002 0.00007 139 4YY -0.00018 0.00030 -0.00002 -0.00002 -0.00002 140 4ZZ -0.00004 0.00051 -0.00001 -0.00004 -0.00003 141 4XY -0.00020 0.00043 0.00007 0.00007 0.00009 142 4XZ 0.00024 0.00015 -0.00002 0.00000 0.00001 143 4YZ 0.00007 0.00008 -0.00004 -0.00003 -0.00008 144 14 C 1S 0.00094 -0.00173 -0.00008 -0.00033 -0.00035 145 2S 0.00179 0.00209 -0.00055 -0.00005 0.00000 146 2PX 0.00429 -0.00207 -0.00230 -0.00141 -0.00131 147 2PY 0.00011 0.00177 -0.00019 -0.00003 -0.00039 148 2PZ -0.00181 0.00526 0.00099 0.00070 0.00115 149 3S -0.02537 0.03123 0.00069 -0.00216 -0.00044 150 3PX -0.00767 0.01275 -0.00147 -0.00173 -0.00103 151 3PY 0.00281 -0.00868 0.00013 0.00044 -0.00032 152 3PZ -0.00921 0.01385 0.00155 0.00006 0.00067 153 4XX 0.00036 -0.00202 0.00013 0.00000 -0.00012 154 4YY 0.00012 0.00108 -0.00005 0.00002 0.00001 155 4ZZ 0.00005 0.00199 -0.00002 0.00003 0.00007 156 4XY -0.00014 0.00139 -0.00009 0.00000 0.00009 157 4XZ -0.00034 0.00012 0.00000 -0.00002 0.00001 158 4YZ 0.00032 -0.00209 0.00014 0.00005 -0.00008 159 15 C 1S -0.00167 0.00723 0.00025 0.00041 0.00077 160 2S 0.00082 -0.00760 -0.00022 0.00028 -0.00013 161 2PX 0.00517 -0.04915 0.00249 0.00014 -0.00221 162 2PY -0.00135 -0.01411 0.00102 -0.00053 -0.00025 163 2PZ -0.00724 0.03125 -0.00083 0.00077 0.00242 164 3S 0.02467 -0.06947 -0.00102 0.00234 0.00015 165 3PX -0.00705 -0.02563 0.00167 -0.00115 -0.00190 166 3PY 0.00352 -0.04135 -0.00027 0.00012 0.00022 167 3PZ -0.01326 0.04027 -0.00089 -0.00071 0.00145 168 4XX -0.00033 0.00128 0.00033 -0.00001 -0.00001 169 4YY 0.00005 0.00055 -0.00011 0.00002 -0.00003 170 4ZZ 0.00008 0.00015 -0.00007 -0.00005 -0.00002 171 4XY -0.00030 -0.00014 0.00008 -0.00002 -0.00004 172 4XZ 0.00019 -0.00076 -0.00020 0.00001 0.00007 173 4YZ -0.00017 0.00036 0.00001 0.00004 0.00006 174 16 H 1S -0.00175 -0.00078 -0.00054 -0.00055 0.00098 175 2S -0.02637 0.04876 0.00006 -0.00277 0.00099 176 17 H 1S 0.00131 -0.00539 0.00001 0.00039 0.00029 177 2S 0.00145 -0.01641 0.00042 0.00062 0.00048 178 18 H 1S -0.00404 0.00530 -0.00014 0.00004 0.00006 179 2S -0.00309 0.00039 0.00008 -0.00003 -0.00024 180 19 H 1S 0.00027 -0.00126 -0.00010 -0.00015 0.00007 181 2S 0.00317 -0.00195 -0.00029 0.00000 0.00022 182 20 H 1S -0.00078 -0.00269 0.00029 0.00012 0.00003 183 2S -0.00169 -0.00186 0.00063 0.00018 -0.00002 184 21 H 1S 0.00216 0.00107 -0.00077 0.00045 -0.00011 185 2S -0.00529 0.00269 -0.00088 -0.00030 0.00018 186 22 H 1S -0.00185 0.00295 0.00050 -0.00015 -0.00026 187 2S 0.00727 -0.00401 0.00018 0.00006 -0.00050 188 23 H 1S 0.00446 -0.00561 0.00021 -0.00032 -0.00157 189 2S 0.00282 -0.00444 0.00130 -0.00042 -0.00217 66 67 68 69 70 66 4XY 0.00161 67 4XZ -0.00008 0.00045 68 4YZ 0.00006 -0.00028 0.00151 69 9 O 1S -0.00079 0.00022 -0.00075 2.07557 70 2S 0.00193 -0.00068 0.00177 -0.17799 0.50358 71 2PX 0.00037 -0.00132 -0.00019 -0.01251 0.02850 72 2PY -0.00332 0.00299 -0.00195 -0.03972 0.07464 73 2PZ -0.00070 -0.00072 0.00060 -0.00482 0.00383 74 3S 0.00244 -0.00058 0.00257 -0.24523 0.59250 75 3PX -0.00007 -0.00070 0.00036 -0.00937 0.02091 76 3PY -0.00244 0.00179 -0.00156 -0.02573 0.04922 77 3PZ -0.00041 -0.00023 0.00015 -0.00455 0.00468 78 4XX 0.00010 0.00005 0.00000 -0.01520 -0.00285 79 4YY 0.00011 -0.00015 0.00014 -0.01268 -0.00833 80 4ZZ -0.00002 0.00008 -0.00005 -0.01397 -0.00548 81 4XY -0.00029 -0.00001 -0.00012 0.00150 -0.00344 82 4XZ 0.00001 0.00004 -0.00002 -0.00371 0.00792 83 4YZ -0.00012 0.00002 -0.00034 0.00140 -0.00292 84 10 C 1S -0.00008 0.00030 0.00031 0.00035 -0.00037 85 2S 0.00060 -0.00048 -0.00067 -0.00090 0.00121 86 2PX 0.00078 -0.00179 -0.00146 -0.00001 0.00059 87 2PY -0.00045 0.00033 0.00046 -0.00021 0.00149 88 2PZ -0.00066 0.00045 -0.00005 0.00074 -0.00001 89 3S 0.00034 -0.00070 -0.00142 -0.00140 0.00521 90 3PX 0.00029 -0.00073 -0.00148 0.00066 -0.00117 91 3PY -0.00084 -0.00010 0.00139 -0.00032 0.00171 92 3PZ 0.00070 0.00054 -0.00193 0.00120 -0.00313 93 4XX -0.00005 -0.00003 0.00000 0.00004 -0.00018 94 4YY -0.00001 0.00002 -0.00001 -0.00004 0.00000 95 4ZZ 0.00010 0.00001 -0.00001 -0.00007 0.00014 96 4XY -0.00004 0.00007 0.00006 0.00020 -0.00047 97 4XZ 0.00003 -0.00005 -0.00007 -0.00011 0.00016 98 4YZ 0.00002 -0.00001 0.00002 -0.00014 0.00015 99 11 C 1S 0.00012 -0.00004 -0.00012 -0.00055 0.00228 100 2S -0.00032 0.00003 0.00005 0.00098 -0.00251 101 2PX 0.00016 -0.00017 -0.00007 0.00447 -0.00960 102 2PY 0.00007 -0.00007 -0.00019 0.00124 -0.00339 103 2PZ 0.00049 -0.00004 0.00002 -0.00164 0.00098 104 3S -0.00066 0.00026 0.00011 0.00838 -0.01857 105 3PX 0.00030 -0.00021 0.00039 0.00231 -0.00415 106 3PY -0.00028 -0.00025 0.00016 0.00264 -0.00503 107 3PZ 0.00015 -0.00019 0.00026 0.00095 -0.00117 108 4XX 0.00001 -0.00001 0.00000 0.00014 -0.00029 109 4YY 0.00001 -0.00001 -0.00005 -0.00007 0.00012 110 4ZZ 0.00001 0.00001 0.00000 0.00013 -0.00040 111 4XY -0.00002 0.00005 0.00005 0.00014 -0.00034 112 4XZ -0.00002 -0.00001 -0.00002 0.00013 -0.00031 113 4YZ 0.00005 -0.00001 -0.00001 -0.00001 -0.00010 114 12 C 1S -0.00006 -0.00001 0.00000 -0.00006 0.00144 115 2S -0.00032 0.00012 0.00005 0.00125 -0.00358 116 2PX 0.00007 0.00024 0.00046 0.00405 -0.00924 117 2PY -0.00005 -0.00009 -0.00022 -0.00016 0.00011 118 2PZ -0.00023 -0.00015 -0.00047 0.00063 0.00160 119 3S 0.00078 -0.00042 0.00012 -0.00072 0.00712 120 3PX 0.00003 0.00039 0.00021 -0.00230 0.00370 121 3PY -0.00066 0.00024 0.00012 0.00276 -0.00819 122 3PZ -0.00012 -0.00009 -0.00030 -0.00410 0.00913 123 4XX 0.00012 -0.00002 0.00002 0.00035 -0.00046 124 4YY -0.00005 0.00001 0.00000 0.00017 -0.00051 125 4ZZ -0.00008 0.00002 0.00004 0.00017 -0.00055 126 4XY -0.00001 0.00000 0.00001 -0.00005 0.00017 127 4XZ -0.00007 0.00001 -0.00002 -0.00011 0.00025 128 4YZ 0.00001 0.00000 -0.00002 0.00000 -0.00013 129 13 C 1S 0.00003 0.00002 0.00002 0.00025 -0.00130 130 2S -0.00009 -0.00004 -0.00009 -0.00140 0.00318 131 2PX -0.00141 0.00041 0.00003 -0.00322 0.00264 132 2PY 0.00026 -0.00002 0.00013 -0.00047 0.00154 133 2PZ 0.00123 -0.00035 -0.00002 0.00086 0.00028 134 3S -0.00099 0.00059 -0.00005 0.00079 -0.00744 135 3PX -0.00170 0.00058 0.00005 -0.00142 -0.00209 136 3PY 0.00061 -0.00016 -0.00005 -0.00426 0.00990 137 3PZ 0.00084 -0.00001 -0.00032 0.00192 -0.00329 138 4XX 0.00003 0.00001 0.00003 0.00007 -0.00017 139 4YY -0.00003 0.00000 -0.00002 -0.00006 0.00022 140 4ZZ -0.00003 0.00000 0.00000 -0.00013 0.00056 141 4XY 0.00002 -0.00001 0.00006 -0.00001 -0.00003 142 4XZ -0.00002 0.00001 0.00000 -0.00007 0.00008 143 4YZ 0.00001 -0.00001 -0.00005 -0.00018 0.00030 144 14 C 1S 0.00003 0.00017 -0.00007 0.00003 0.00010 145 2S -0.00064 0.00006 -0.00021 0.00038 -0.00105 146 2PX -0.00059 0.00018 -0.00132 -0.00239 0.00426 147 2PY 0.00017 -0.00001 -0.00016 -0.00041 0.00031 148 2PZ -0.00032 0.00009 0.00089 0.00198 -0.00298 149 3S 0.00004 -0.00101 0.00163 -0.00543 0.01365 150 3PX -0.00020 -0.00032 -0.00030 -0.00315 0.00674 151 3PY 0.00066 -0.00012 -0.00037 -0.00232 0.00620 152 3PZ -0.00002 -0.00034 0.00150 0.00044 0.00085 153 4XX 0.00009 -0.00002 -0.00002 0.00000 0.00009 154 4YY -0.00007 0.00001 0.00000 -0.00004 0.00004 155 4ZZ -0.00009 0.00003 0.00006 0.00000 -0.00011 156 4XY -0.00006 0.00001 0.00002 -0.00015 0.00016 157 4XZ 0.00000 -0.00002 0.00001 -0.00004 0.00009 158 4YZ 0.00010 -0.00002 -0.00002 0.00002 0.00007 159 15 C 1S -0.00030 0.00009 0.00035 -0.00022 -0.00032 160 2S 0.00069 -0.00043 -0.00059 -0.00083 0.00189 161 2PX 0.00263 -0.00077 -0.00104 -0.00029 0.00260 162 2PY 0.00048 -0.00003 0.00015 -0.00057 0.00159 163 2PZ -0.00036 0.00006 0.00079 -0.00038 -0.00240 164 3S 0.00188 0.00061 -0.00342 0.00478 -0.01174 165 3PX 0.00172 -0.00059 -0.00027 0.00035 0.00061 166 3PY 0.00110 0.00050 -0.00176 0.00293 -0.00710 167 3PZ -0.00119 0.00008 0.00115 -0.00037 -0.00261 168 4XX -0.00010 -0.00002 0.00021 0.00005 0.00009 169 4YY -0.00001 -0.00003 -0.00004 -0.00013 0.00025 170 4ZZ 0.00005 0.00000 0.00000 -0.00024 0.00047 171 4XY 0.00003 -0.00003 0.00003 0.00001 -0.00007 172 4XZ -0.00002 -0.00005 -0.00017 -0.00001 -0.00013 173 4YZ 0.00002 0.00000 0.00002 -0.00001 -0.00003 174 16 H 1S 0.00014 -0.00117 -0.00064 -0.00029 0.00059 175 2S -0.00087 -0.00114 0.00220 -0.00186 0.00406 176 17 H 1S 0.00021 -0.00001 0.00001 -0.00177 0.00218 177 2S 0.00079 -0.00008 -0.00007 -0.00269 0.00416 178 18 H 1S -0.00017 0.00000 -0.00008 0.00030 -0.00116 179 2S 0.00002 -0.00006 -0.00028 -0.00252 0.00540 180 19 H 1S -0.00012 0.00005 0.00001 0.00019 0.00028 181 2S -0.00030 0.00015 0.00001 0.00148 -0.00270 182 20 H 1S 0.00020 -0.00012 0.00002 -0.00010 0.00005 183 2S 0.00051 -0.00021 0.00026 -0.00077 0.00191 184 21 H 1S 0.00008 -0.00013 -0.00054 0.00027 -0.00065 185 2S -0.00009 0.00014 -0.00048 0.00065 -0.00182 186 22 H 1S 0.00004 -0.00001 -0.00004 0.00247 -0.00571 187 2S 0.00018 0.00031 -0.00058 -0.00390 0.00520 188 23 H 1S -0.00023 0.00065 0.00028 0.00058 -0.00069 189 2S -0.00037 0.00047 0.00097 0.00121 -0.00103 71 72 73 74 75 71 2PX 0.64786 72 2PY 0.02602 0.66549 73 2PZ -0.13784 0.04097 0.71668 74 3S 0.04939 0.21995 0.05289 0.75617 75 3PX 0.40595 0.03507 -0.15868 0.03227 0.26575 76 3PY 0.03554 0.42225 0.03767 0.14004 0.03242 77 3PZ -0.14598 0.04616 0.46300 0.04146 -0.13777 78 4XX -0.01348 0.00530 0.00322 -0.00420 -0.00785 79 4YY 0.00248 -0.04104 -0.00244 -0.01835 0.00028 80 4ZZ 0.00534 0.00589 -0.00735 -0.00647 0.00401 81 4XY -0.02795 -0.00808 0.00450 -0.00491 -0.01726 82 4XZ -0.00239 -0.00090 -0.00742 0.00741 -0.00078 83 4YZ 0.00401 -0.00310 -0.02923 -0.00414 0.00508 84 10 C 1S 0.00403 -0.00108 -0.00486 -0.00302 0.00390 85 2S -0.00893 0.00202 0.01104 0.00783 -0.00955 86 2PX 0.00209 0.00350 0.00419 -0.00136 0.00213 87 2PY 0.00084 0.00314 0.00134 -0.00363 0.00072 88 2PZ 0.00991 -0.00003 -0.00774 -0.01228 0.01195 89 3S -0.02569 0.00377 0.01636 0.00765 -0.02359 90 3PX 0.00457 0.01137 0.00985 -0.00275 0.00319 91 3PY 0.00796 0.00147 -0.00791 -0.00053 0.00614 92 3PZ 0.00205 0.00660 0.00189 -0.01043 0.00361 93 4XX 0.00035 0.00002 -0.00015 -0.00035 0.00054 94 4YY 0.00056 0.00024 -0.00030 0.00020 0.00032 95 4ZZ 0.00002 -0.00066 -0.00126 -0.00016 0.00000 96 4XY 0.00080 -0.00022 -0.00112 -0.00093 0.00060 97 4XZ -0.00059 0.00033 0.00133 0.00111 -0.00059 98 4YZ -0.00081 0.00016 0.00077 0.00109 -0.00079 99 11 C 1S -0.00379 0.00113 0.00311 -0.00116 -0.00096 100 2S 0.01216 0.00119 -0.00877 -0.00487 0.00699 101 2PX 0.01821 -0.00504 -0.02212 -0.02701 0.01209 102 2PY 0.00614 -0.00450 -0.00844 -0.00436 0.00447 103 2PZ -0.00591 -0.00075 -0.00284 0.01800 -0.00653 104 3S 0.01243 -0.03110 -0.02059 -0.02750 0.00869 105 3PX 0.01345 -0.01806 -0.03044 -0.01420 0.01046 106 3PY 0.01905 -0.00888 -0.03005 -0.00733 0.01349 107 3PZ 0.02779 -0.01358 -0.04828 0.00316 0.01963 108 4XX -0.00092 -0.00024 0.00025 -0.00059 -0.00078 109 4YY -0.00022 0.00054 0.00078 0.00044 -0.00045 110 4ZZ 0.00224 0.00010 -0.00181 -0.00016 0.00192 111 4XY 0.00076 -0.00014 -0.00109 -0.00080 0.00051 112 4XZ 0.00009 0.00041 0.00039 -0.00116 -0.00034 113 4YZ 0.00011 -0.00023 -0.00069 0.00073 -0.00011 114 12 C 1S -0.00873 0.00185 0.00817 -0.00559 -0.00394 115 2S 0.01383 -0.00158 -0.00917 -0.00094 0.01002 116 2PX 0.06017 -0.00856 -0.05230 -0.01764 0.05167 117 2PY -0.01144 -0.00102 0.01311 0.00059 -0.01066 118 2PZ -0.01990 0.00432 0.02772 -0.01794 -0.01443 119 3S 0.06027 -0.03800 -0.09400 0.00111 0.04702 120 3PX 0.03299 0.01211 -0.02374 0.00865 0.02859 121 3PY -0.03530 0.00544 0.05517 -0.00732 -0.02793 122 3PZ -0.03605 0.01761 0.04427 0.00834 -0.02875 123 4XX -0.00294 0.00031 0.00201 -0.00246 -0.00149 124 4YY 0.00017 0.00000 0.00057 0.00010 -0.00019 125 4ZZ 0.00088 0.00001 0.00046 0.00027 0.00035 126 4XY -0.00094 -0.00031 -0.00014 0.00047 -0.00084 127 4XZ 0.00017 -0.00046 -0.00175 0.00071 -0.00012 128 4YZ 0.00009 -0.00005 -0.00007 0.00071 -0.00009 129 13 C 1S 0.00318 -0.00082 -0.00062 0.00114 0.00189 130 2S -0.01247 -0.00223 0.00104 0.00790 -0.01051 131 2PX -0.00855 -0.00005 0.00173 0.03878 -0.01373 132 2PY -0.00185 0.00070 -0.00194 0.00181 -0.00021 133 2PZ -0.00691 0.00066 0.00447 -0.01431 -0.00371 134 3S -0.01278 0.03841 0.04590 0.00172 -0.01077 135 3PX -0.00824 0.01578 0.02064 0.02458 -0.01130 136 3PY -0.01624 0.00469 0.00921 0.01278 -0.01243 137 3PZ -0.00868 0.01121 0.01860 -0.01834 -0.00390 138 4XX 0.00236 -0.00046 -0.00184 -0.00011 0.00200 139 4YY -0.00167 -0.00015 0.00099 0.00019 -0.00128 140 4ZZ -0.00254 -0.00020 0.00209 0.00009 -0.00180 141 4XY 0.00169 -0.00006 -0.00139 0.00011 0.00141 142 4XZ -0.00035 0.00047 0.00009 0.00016 -0.00017 143 4YZ -0.00253 0.00051 0.00235 0.00123 -0.00239 144 14 C 1S 0.00146 0.00082 -0.00083 -0.00062 0.00134 145 2S -0.00393 0.00067 0.00298 -0.00216 -0.00261 146 2PX -0.04298 0.00100 0.03254 0.01713 -0.03875 147 2PY -0.00709 -0.00082 0.00410 0.00388 -0.00824 148 2PZ 0.03010 -0.00198 -0.02200 -0.01807 0.03028 149 3S -0.02264 -0.01673 0.01034 0.01895 -0.01846 150 3PX -0.04378 -0.00770 0.03146 0.01954 -0.03914 151 3PY -0.01543 -0.00395 0.00328 0.00642 -0.01304 152 3PZ 0.02316 -0.01232 -0.02613 -0.00832 0.02229 153 4XX 0.00031 0.00001 -0.00068 -0.00044 0.00021 154 4YY -0.00041 0.00024 0.00034 0.00028 -0.00031 155 4ZZ -0.00058 0.00028 0.00066 0.00054 -0.00046 156 4XY 0.00003 0.00001 -0.00025 0.00178 -0.00025 157 4XZ -0.00051 -0.00026 0.00007 0.00022 -0.00043 158 4YZ -0.00033 -0.00006 -0.00020 -0.00067 -0.00025 159 15 C 1S 0.00195 0.00012 -0.00038 0.00417 0.00086 160 2S -0.01051 -0.00069 0.00617 0.00261 -0.00949 161 2PX -0.00513 -0.00505 -0.01084 -0.00465 -0.00801 162 2PY -0.00636 -0.00591 -0.00505 0.00353 -0.00668 163 2PZ 0.00385 0.00206 0.00365 0.01627 0.00036 164 3S 0.01335 0.01501 -0.00932 -0.02203 0.00986 165 3PX -0.00596 -0.01028 -0.00680 -0.00579 -0.00762 166 3PY 0.01713 0.00352 -0.01285 -0.01076 0.01264 167 3PZ 0.00465 0.00624 0.01132 0.01414 0.00164 168 4XX 0.00283 -0.00057 -0.00299 -0.00127 0.00284 169 4YY -0.00074 0.00051 0.00126 0.00029 -0.00057 170 4ZZ -0.00252 -0.00016 0.00185 0.00151 -0.00228 171 4XY 0.00087 0.00024 -0.00054 0.00020 0.00058 172 4XZ -0.00148 0.00050 0.00179 0.00050 -0.00134 173 4YZ -0.00035 0.00001 0.00037 0.00001 -0.00031 174 16 H 1S -0.00035 0.00238 0.00407 0.00244 0.00060 175 2S 0.00764 -0.00835 -0.00689 0.01128 0.00766 176 17 H 1S -0.00117 -0.00040 -0.00143 0.01642 -0.00081 177 2S -0.00434 0.00206 0.00444 0.01704 -0.00080 178 18 H 1S 0.00315 -0.00246 -0.00083 0.00161 0.00072 179 2S -0.00050 0.00906 -0.00039 0.01046 -0.00210 180 19 H 1S 0.00314 0.00017 -0.00405 -0.00398 0.00455 181 2S 0.00739 0.00120 -0.00148 -0.00955 0.00833 182 20 H 1S -0.00034 -0.00007 -0.00141 0.00234 -0.00114 183 2S -0.00460 -0.00423 -0.00301 0.00492 -0.00487 184 21 H 1S -0.00042 0.00412 0.00615 -0.00283 0.00000 185 2S 0.00849 0.00307 0.00136 -0.00273 0.00712 186 22 H 1S 0.00294 -0.00146 -0.00482 -0.01333 -0.00014 187 2S -0.03403 0.03717 0.06462 0.00935 -0.02977 188 23 H 1S 0.00313 -0.00274 -0.00692 -0.00617 0.00336 189 2S 0.01764 -0.00412 -0.02055 -0.01246 0.01544 76 77 78 79 80 76 3PY 0.26973 77 3PZ 0.03457 0.30866 78 4XX 0.00286 0.00301 0.00104 79 4YY -0.02559 -0.00326 -0.00033 0.00294 80 4ZZ 0.00371 -0.00474 0.00002 -0.00023 0.00079 81 4XY -0.00594 0.00505 0.00037 0.00030 -0.00034 82 4XZ -0.00087 -0.00424 0.00009 -0.00005 0.00011 83 4YZ -0.00254 -0.01812 -0.00023 0.00015 0.00019 84 10 C 1S -0.00036 -0.00478 0.00039 0.00020 0.00013 85 2S 0.00117 0.00935 -0.00038 -0.00039 0.00006 86 2PX 0.00403 0.00351 0.00086 -0.00015 -0.00014 87 2PY 0.00358 0.00255 0.00006 0.00010 0.00042 88 2PZ 0.00176 -0.00677 0.00102 0.00069 -0.00005 89 3S 0.00329 0.01696 -0.00092 -0.00005 0.00063 90 3PX 0.00885 0.00550 0.00070 -0.00042 -0.00017 91 3PY 0.00120 -0.00421 -0.00017 0.00011 0.00045 92 3PZ 0.00582 -0.00021 0.00061 0.00010 0.00006 93 4XX 0.00000 -0.00026 0.00007 0.00001 -0.00004 94 4YY 0.00020 -0.00007 -0.00005 -0.00003 0.00001 95 4ZZ -0.00047 -0.00093 -0.00002 0.00003 0.00004 96 4XY -0.00006 -0.00079 -0.00004 0.00000 0.00004 97 4XZ 0.00009 0.00109 -0.00003 -0.00006 -0.00004 98 4YZ -0.00008 0.00050 -0.00003 -0.00005 -0.00005 99 11 C 1S 0.00085 0.00116 0.00046 0.00040 0.00021 100 2S 0.00248 -0.00346 -0.00072 -0.00042 0.00056 101 2PX 0.00200 -0.01267 -0.00018 -0.00023 0.00143 102 2PY -0.00333 -0.00583 -0.00039 0.00003 0.00010 103 2PZ -0.00534 -0.00688 0.00000 -0.00064 -0.00159 104 3S -0.01880 -0.01340 -0.00045 0.00149 -0.00029 105 3PX -0.00956 -0.01985 -0.00034 0.00081 0.00048 106 3PY -0.00607 -0.02004 -0.00079 0.00050 0.00047 107 3PZ -0.01096 -0.03607 -0.00089 0.00054 -0.00017 108 4XX -0.00013 0.00032 -0.00003 -0.00002 0.00005 109 4YY 0.00037 0.00083 -0.00008 -0.00001 0.00006 110 4ZZ -0.00007 -0.00189 0.00010 0.00000 -0.00010 111 4XY 0.00004 -0.00072 -0.00001 -0.00003 0.00003 112 4XZ 0.00063 0.00109 -0.00016 0.00000 0.00024 113 4YZ -0.00034 -0.00072 -0.00002 -0.00004 -0.00005 114 12 C 1S 0.00167 0.00726 0.00024 0.00041 0.00077 115 2S -0.00082 -0.00761 -0.00022 0.00028 -0.00013 116 2PX -0.00510 -0.04911 0.00249 0.00014 -0.00221 117 2PY -0.00139 0.01408 -0.00102 0.00053 0.00025 118 2PZ 0.00720 0.03125 -0.00083 0.00077 0.00242 119 3S -0.02461 -0.06980 -0.00102 0.00234 0.00016 120 3PX 0.00712 -0.02547 0.00166 -0.00115 -0.00189 121 3PY 0.00339 0.04144 0.00027 -0.00011 -0.00023 122 3PZ 0.01325 0.04036 -0.00089 -0.00071 0.00144 123 4XX 0.00033 0.00128 0.00033 -0.00001 -0.00001 124 4YY -0.00005 0.00055 -0.00011 0.00002 -0.00003 125 4ZZ -0.00007 0.00015 -0.00007 -0.00005 -0.00002 126 4XY -0.00030 0.00014 -0.00008 0.00002 0.00004 127 4XZ -0.00019 -0.00076 -0.00020 0.00001 0.00007 128 4YZ -0.00017 -0.00036 -0.00001 -0.00004 -0.00006 129 13 C 1S -0.00093 -0.00173 -0.00008 -0.00033 -0.00035 130 2S -0.00179 0.00208 -0.00055 -0.00005 0.00000 131 2PX -0.00431 -0.00205 -0.00231 -0.00142 -0.00131 132 2PY 0.00013 -0.00176 0.00019 0.00003 0.00040 133 2PZ 0.00182 0.00527 0.00100 0.00070 0.00115 134 3S 0.02534 0.03152 0.00069 -0.00216 -0.00044 135 3PX 0.00766 0.01292 -0.00148 -0.00173 -0.00103 136 3PY 0.00281 0.00861 -0.00013 -0.00044 0.00032 137 3PZ 0.00920 0.01395 0.00156 0.00007 0.00067 138 4XX -0.00036 -0.00202 0.00013 0.00000 -0.00012 139 4YY -0.00012 0.00108 -0.00005 0.00002 0.00001 140 4ZZ -0.00005 0.00199 -0.00002 0.00003 0.00007 141 4XY -0.00014 -0.00138 0.00009 0.00000 -0.00009 142 4XZ 0.00034 0.00013 0.00000 -0.00002 0.00001 143 4YZ 0.00031 0.00209 -0.00014 -0.00005 0.00008 144 14 C 1S 0.00076 -0.00103 0.00009 0.00004 0.00015 145 2S 0.00013 0.00347 -0.00010 0.00005 -0.00011 146 2PX 0.00028 0.03007 -0.00275 -0.00045 0.00128 147 2PY -0.00032 0.00420 -0.00069 -0.00012 -0.00010 148 2PZ -0.00154 -0.01978 0.00236 0.00073 -0.00096 149 3S -0.01304 0.01203 -0.00048 0.00033 -0.00012 150 3PX -0.00586 0.02948 -0.00241 -0.00017 0.00105 151 3PY -0.00226 0.00467 -0.00063 0.00018 0.00029 152 3PZ -0.00873 -0.02174 0.00160 0.00089 -0.00080 153 4XX 0.00012 -0.00053 0.00002 0.00002 0.00007 154 4YY 0.00018 0.00031 -0.00002 -0.00002 -0.00002 155 4ZZ 0.00004 0.00051 -0.00001 -0.00004 -0.00003 156 4XY -0.00020 -0.00043 -0.00007 -0.00007 -0.00009 157 4XZ -0.00024 0.00015 -0.00002 0.00000 0.00001 158 4YZ 0.00007 -0.00008 0.00004 0.00003 0.00008 159 15 C 1S -0.00084 -0.00100 0.00013 -0.00035 -0.00059 160 2S -0.00064 0.00694 -0.00070 0.00001 0.00049 161 2PX -0.00068 -0.00651 -0.00054 0.00039 0.00161 162 2PY -0.00533 -0.00313 -0.00032 0.00001 0.00047 163 2PZ -0.00212 0.00012 -0.00035 -0.00100 -0.00142 164 3S 0.01201 -0.00804 -0.00027 -0.00009 0.00112 165 3PX -0.00555 -0.00209 -0.00061 0.00059 0.00155 166 3PY 0.00297 -0.01195 0.00014 -0.00005 0.00034 167 3PZ 0.00117 0.00635 -0.00022 -0.00108 -0.00116 168 4XX -0.00037 -0.00270 0.00027 0.00006 -0.00011 169 4YY 0.00046 0.00101 -0.00002 -0.00002 -0.00001 170 4ZZ -0.00020 0.00155 -0.00012 -0.00004 0.00003 171 4XY 0.00018 -0.00056 0.00002 -0.00003 -0.00002 172 4XZ 0.00030 0.00155 -0.00009 -0.00004 0.00003 173 4YZ -0.00001 0.00032 0.00000 -0.00001 0.00001 174 16 H 1S 0.00185 0.00296 0.00050 -0.00015 -0.00026 175 2S -0.00726 -0.00399 0.00018 0.00006 -0.00049 176 17 H 1S -0.00445 -0.00560 0.00021 -0.00032 -0.00157 177 2S -0.00283 -0.00444 0.00130 -0.00042 -0.00218 178 18 H 1S -0.00217 0.00107 -0.00078 0.00045 -0.00011 179 2S 0.00532 0.00268 -0.00088 -0.00030 0.00018 180 19 H 1S 0.00079 -0.00269 0.00028 0.00012 0.00003 181 2S 0.00169 -0.00181 0.00063 0.00018 -0.00002 182 20 H 1S -0.00026 -0.00127 -0.00010 -0.00015 0.00007 183 2S -0.00316 -0.00200 -0.00028 0.00000 0.00022 184 21 H 1S 0.00402 0.00529 -0.00014 0.00004 0.00006 185 2S 0.00308 0.00042 0.00008 -0.00003 -0.00023 186 22 H 1S 0.00175 -0.00081 -0.00054 -0.00055 0.00098 187 2S 0.02628 0.04875 0.00006 -0.00276 0.00098 188 23 H 1S -0.00131 -0.00539 0.00001 0.00039 0.00029 189 2S -0.00142 -0.01638 0.00042 0.00062 0.00048 81 82 83 84 85 81 4XY 0.00161 82 4XZ 0.00008 0.00045 83 4YZ 0.00006 0.00028 0.00151 84 10 C 1S -0.00012 -0.00004 0.00012 2.05092 85 2S 0.00032 0.00003 -0.00006 -0.05341 0.30682 86 2PX -0.00017 -0.00017 0.00007 -0.00090 0.00095 87 2PY 0.00007 0.00007 -0.00019 0.00199 -0.00122 88 2PZ -0.00049 -0.00004 -0.00002 -0.00338 0.00249 89 3S 0.00065 0.00026 -0.00011 -0.18586 0.27975 90 3PX -0.00030 -0.00021 -0.00039 -0.00226 0.00386 91 3PY -0.00028 0.00025 0.00016 -0.00043 -0.00254 92 3PZ -0.00015 -0.00019 -0.00026 -0.00163 0.00937 93 4XX -0.00001 -0.00001 0.00000 -0.01787 0.00019 94 4YY -0.00001 -0.00001 0.00005 -0.01551 -0.00514 95 4ZZ -0.00001 0.00001 0.00000 -0.01630 -0.00351 96 4XY -0.00002 -0.00005 0.00005 0.00056 -0.00106 97 4XZ 0.00002 -0.00001 0.00002 0.00050 -0.00110 98 4YZ 0.00005 0.00001 -0.00001 0.00140 -0.00269 99 11 C 1S 0.00008 0.00030 -0.00031 0.01015 -0.01940 100 2S -0.00060 -0.00048 0.00067 -0.01940 0.03034 101 2PX -0.00077 -0.00179 0.00146 0.00028 -0.00115 102 2PY -0.00045 -0.00033 0.00046 0.06233 -0.12841 103 2PZ 0.00066 0.00045 0.00005 0.00373 -0.00778 104 3S -0.00034 -0.00070 0.00141 0.00627 0.00956 105 3PX -0.00029 -0.00073 0.00148 0.00051 -0.00150 106 3PY -0.00084 0.00009 0.00138 0.01397 -0.04158 107 3PZ -0.00070 0.00054 0.00194 0.00322 -0.00965 108 4XX 0.00005 -0.00002 0.00000 0.00206 -0.00506 109 4YY 0.00001 0.00002 0.00001 -0.00683 0.01180 110 4ZZ -0.00010 0.00001 0.00001 0.00208 -0.00477 111 4XY -0.00004 -0.00007 0.00006 -0.00001 0.00002 112 4XZ -0.00003 -0.00005 0.00007 -0.00011 0.00018 113 4YZ 0.00002 0.00001 0.00002 0.00031 -0.00029 114 12 C 1S 0.00030 0.00009 -0.00035 -0.00202 0.00459 115 2S -0.00069 -0.00043 0.00059 0.00420 -0.00918 116 2PX -0.00263 -0.00078 0.00104 0.00309 -0.00431 117 2PY 0.00049 0.00004 0.00015 -0.00914 0.01815 118 2PZ 0.00036 0.00006 -0.00080 0.00489 -0.01662 119 3S -0.00189 0.00060 0.00344 0.00384 -0.00944 120 3PX -0.00171 -0.00060 0.00027 0.00367 -0.00478 121 3PY 0.00110 -0.00050 -0.00176 -0.00396 0.00900 122 3PZ 0.00119 0.00008 -0.00116 0.00182 -0.00698 123 4XX 0.00010 -0.00002 -0.00021 0.00030 -0.00104 124 4YY 0.00001 -0.00003 0.00004 -0.00149 0.00320 125 4ZZ -0.00005 0.00000 0.00000 0.00048 -0.00117 126 4XY 0.00003 0.00003 0.00003 0.00034 -0.00074 127 4XZ 0.00002 -0.00005 0.00017 0.00008 -0.00025 128 4YZ 0.00002 0.00000 0.00002 0.00110 -0.00198 129 13 C 1S -0.00003 0.00017 0.00007 -0.00266 0.00479 130 2S 0.00064 0.00006 0.00021 0.00503 -0.00883 131 2PX 0.00059 0.00018 0.00132 0.00128 0.00214 132 2PY 0.00017 0.00001 -0.00016 -0.00376 0.00682 133 2PZ 0.00032 0.00009 -0.00089 0.00576 -0.01506 134 3S -0.00004 -0.00101 -0.00164 0.01091 -0.02104 135 3PX 0.00020 -0.00032 0.00030 0.00010 0.00217 136 3PY 0.00066 0.00012 -0.00037 -0.00350 0.00598 137 3PZ 0.00002 -0.00034 -0.00151 0.00342 -0.00989 138 4XX -0.00009 -0.00002 0.00002 0.00000 0.00002 139 4YY 0.00007 0.00001 0.00000 -0.00020 0.00036 140 4ZZ 0.00009 0.00003 -0.00006 -0.00037 0.00057 141 4XY -0.00005 -0.00001 0.00002 -0.00004 0.00041 142 4XZ 0.00000 -0.00002 -0.00001 0.00009 -0.00017 143 4YZ 0.00010 0.00002 -0.00002 -0.00021 0.00066 144 14 C 1S -0.00003 0.00002 -0.00002 -0.00300 0.00650 145 2S 0.00009 -0.00004 0.00009 0.00562 -0.01505 146 2PX 0.00141 0.00042 -0.00003 0.00514 -0.01444 147 2PY 0.00026 0.00002 0.00013 -0.00156 0.00595 148 2PZ -0.00123 -0.00035 0.00003 0.01145 -0.02805 149 3S 0.00098 0.00059 0.00006 0.00522 -0.00899 150 3PX 0.00170 0.00059 -0.00005 0.00086 0.00032 151 3PY 0.00061 0.00016 -0.00005 -0.00404 0.00850 152 3PZ -0.00083 -0.00001 0.00032 0.00805 -0.01521 153 4XX -0.00003 0.00001 -0.00003 -0.00047 0.00036 154 4YY 0.00003 0.00000 0.00002 0.00081 -0.00158 155 4ZZ 0.00003 0.00000 0.00000 -0.00156 0.00302 156 4XY 0.00002 0.00001 0.00006 -0.00079 0.00173 157 4XZ 0.00002 0.00001 0.00000 -0.00073 0.00157 158 4YZ 0.00001 0.00001 -0.00005 -0.00027 0.00069 159 15 C 1S 0.00006 -0.00001 0.00000 0.01252 -0.02336 160 2S 0.00032 0.00012 -0.00005 -0.02297 0.03914 161 2PX -0.00006 0.00025 -0.00046 -0.02146 0.04305 162 2PY -0.00005 0.00009 -0.00022 -0.02951 0.05537 163 2PZ 0.00023 -0.00015 0.00048 -0.05187 0.10801 164 3S -0.00078 -0.00042 -0.00012 -0.00157 0.01520 165 3PX -0.00003 0.00039 -0.00021 -0.00447 0.01065 166 3PY -0.00065 -0.00024 0.00012 -0.00706 0.01662 167 3PZ 0.00012 -0.00009 0.00030 -0.00574 0.02431 168 4XX -0.00012 -0.00002 -0.00002 0.00165 -0.00383 169 4YY 0.00005 0.00001 0.00000 0.00169 -0.00347 170 4ZZ 0.00008 0.00002 -0.00004 -0.00512 0.00885 171 4XY -0.00001 0.00000 0.00001 -0.00133 0.00249 172 4XZ 0.00007 0.00001 0.00002 -0.00200 0.00368 173 4YZ 0.00001 0.00000 -0.00002 -0.00339 0.00663 174 16 H 1S -0.00004 -0.00001 0.00004 -0.05306 0.10305 175 2S -0.00018 0.00030 0.00058 -0.00470 0.02008 176 17 H 1S 0.00023 0.00065 -0.00028 0.00840 -0.02008 177 2S 0.00037 0.00047 -0.00097 0.01009 -0.02084 178 18 H 1S -0.00008 -0.00013 0.00054 -0.00717 0.01458 179 2S 0.00008 0.00014 0.00048 -0.00907 0.01876 180 19 H 1S -0.00020 -0.00012 -0.00002 -0.00090 0.00147 181 2S -0.00051 -0.00021 -0.00026 -0.00047 -0.00005 182 20 H 1S 0.00012 0.00005 -0.00001 -0.00710 0.01561 183 2S 0.00030 0.00015 -0.00001 -0.00909 0.02150 184 21 H 1S 0.00017 0.00000 0.00008 0.01166 -0.02374 185 2S -0.00002 -0.00006 0.00028 0.01409 -0.02636 186 22 H 1S -0.00014 -0.00117 0.00064 0.00761 -0.02000 187 2S 0.00087 -0.00114 -0.00221 0.00793 -0.01756 188 23 H 1S -0.00021 -0.00001 -0.00001 -0.05286 0.10195 189 2S -0.00079 -0.00008 0.00007 -0.00701 0.02105 86 87 88 89 90 86 2PX 0.41186 87 2PY -0.00500 0.38125 88 2PZ -0.00314 -0.00574 0.38896 89 3S -0.00648 0.00795 -0.02478 0.30207 90 3PX 0.18596 -0.00357 0.00070 -0.00136 0.08586 91 3PY 0.00074 0.17353 -0.00967 0.00728 -0.00187 92 3PZ 0.00746 -0.00609 0.17987 -0.00698 0.00655 93 4XX 0.01073 -0.01030 0.01113 -0.00036 0.00492 94 4YY 0.00057 0.01508 -0.00100 -0.00513 0.00020 95 4ZZ -0.01054 -0.00819 -0.00581 -0.00015 -0.00478 96 4XY -0.01583 0.00030 0.00040 -0.00118 -0.00725 97 4XZ 0.01491 -0.00053 -0.01189 -0.00236 0.00663 98 4YZ -0.00003 0.00072 -0.01283 -0.00251 -0.00016 99 11 C 1S 0.00025 -0.06234 0.00363 0.00627 0.00051 100 2S -0.00110 0.12842 -0.00758 0.00956 -0.00149 101 2PX -0.00075 0.00190 0.00493 0.00441 -0.00513 102 2PY -0.00204 -0.31488 0.00186 -0.12578 -0.00287 103 2PZ 0.00492 -0.00236 0.00696 -0.00434 -0.00110 104 3S 0.00450 0.12580 -0.00415 -0.03255 0.00253 105 3PX -0.00515 0.00283 -0.00108 0.00252 -0.00533 106 3PY -0.00017 -0.14639 -0.01489 -0.03363 -0.00181 107 3PZ -0.00076 0.00197 -0.00678 -0.00817 -0.00277 108 4XX -0.00024 -0.00708 0.00043 -0.00421 -0.00048 109 4YY -0.00036 0.00827 0.00048 0.01297 -0.00017 110 4ZZ 0.00063 -0.00813 0.00080 -0.00656 0.00073 111 4XY -0.01155 0.00034 0.00029 -0.00016 -0.00535 112 4XZ -0.00065 -0.00060 0.00059 0.00163 -0.00063 113 4YZ 0.00043 0.00009 -0.01048 -0.00037 0.00012 114 12 C 1S -0.00179 0.01024 -0.00336 -0.00082 0.00044 115 2S 0.00336 -0.02612 0.01372 -0.01381 0.00407 116 2PX 0.00566 -0.00234 0.00368 -0.04762 0.00895 117 2PY -0.00360 0.03531 -0.00754 0.07651 -0.00860 118 2PZ 0.00157 -0.03068 0.02386 0.00222 -0.00186 119 3S 0.01286 -0.02808 -0.00625 -0.01019 0.00768 120 3PX -0.00202 -0.00941 0.01452 -0.04233 0.00406 121 3PY -0.00012 0.01241 0.02511 0.02364 -0.00200 122 3PZ -0.00418 -0.02232 0.02494 0.01382 -0.00495 123 4XX 0.00016 -0.00102 0.00235 -0.00084 0.00010 124 4YY -0.00053 0.00819 -0.00100 0.00541 -0.00059 125 4ZZ 0.00018 -0.00393 0.00006 -0.00338 0.00022 126 4XY -0.00001 -0.00173 0.00056 -0.00077 -0.00018 127 4XZ -0.00082 -0.00099 -0.00056 -0.00033 -0.00058 128 4YZ 0.00032 -0.00723 0.00107 -0.00249 0.00018 129 13 C 1S -0.00207 0.00390 -0.00786 0.01324 -0.00106 130 2S 0.00443 -0.00856 0.01255 -0.02299 0.00172 131 2PX -0.00675 -0.02847 -0.01136 -0.02356 -0.00053 132 2PY -0.00764 -0.01156 -0.02369 0.03025 -0.00184 133 2PZ 0.00880 -0.00382 0.02035 -0.00941 0.00169 134 3S 0.01315 -0.01910 0.07869 -0.06110 0.00822 135 3PX -0.00581 -0.01993 0.00219 -0.01894 -0.00077 136 3PY -0.01728 -0.00704 -0.02452 0.02949 -0.00913 137 3PZ 0.00098 0.00329 0.03395 -0.00431 -0.00001 138 4XX 0.00032 -0.00082 -0.00066 -0.00151 0.00052 139 4YY 0.00066 0.00190 0.00059 0.00205 -0.00004 140 4ZZ -0.00085 -0.00047 -0.00074 0.00194 -0.00043 141 4XY 0.00037 0.00035 -0.00159 -0.00049 0.00020 142 4XZ -0.00006 -0.00073 0.00000 -0.00078 0.00014 143 4YZ -0.00122 -0.00083 -0.00020 0.00335 -0.00073 144 14 C 1S -0.00840 -0.00130 -0.01208 0.00759 -0.00455 145 2S 0.02187 0.00315 0.03133 -0.01648 0.00904 146 2PX -0.00069 0.00225 0.04903 0.00173 -0.00128 147 2PY -0.01090 0.00421 -0.00707 -0.01090 -0.00744 148 2PZ 0.03290 0.00686 0.02309 -0.07809 0.01499 149 3S 0.02767 -0.00920 0.00217 0.01671 0.00631 150 3PX -0.00839 -0.00779 0.01026 0.02529 -0.00641 151 3PY -0.02939 0.00651 -0.03195 0.02143 -0.01541 152 3PZ 0.02847 0.00235 -0.00734 -0.03847 0.01190 153 4XX -0.00027 -0.00009 -0.00134 0.00277 -0.00006 154 4YY 0.00138 0.00124 0.00398 -0.00436 0.00070 155 4ZZ -0.00378 -0.00209 -0.00733 0.00350 -0.00170 156 4XY -0.00102 -0.00249 -0.00401 0.00171 -0.00039 157 4XZ -0.00130 -0.00115 -0.00608 0.00279 -0.00060 158 4YZ -0.00014 0.00024 -0.00073 0.00356 -0.00016 159 15 C 1S 0.01712 0.02345 0.06433 0.00258 0.00271 160 2S -0.03382 -0.04857 -0.13743 0.02397 -0.01331 161 2PX 0.00045 -0.02052 -0.10121 0.09370 -0.00006 162 2PY -0.02748 -0.03136 -0.12185 0.11171 -0.01603 163 2PZ -0.08318 -0.11021 -0.23464 0.08690 -0.03743 164 3S -0.03863 -0.03612 -0.11063 0.00026 -0.01156 165 3PX 0.00009 -0.00741 -0.03887 0.04854 -0.00166 166 3PY -0.00296 -0.01291 -0.01873 0.02855 0.00036 167 3PZ -0.01554 -0.05078 -0.09079 -0.00065 -0.00756 168 4XX 0.00731 0.00064 0.00543 -0.00364 0.00317 169 4YY 0.00096 0.00949 0.00366 -0.00685 0.00064 170 4ZZ -0.00571 -0.00772 0.00067 0.01172 -0.00266 171 4XY 0.00080 0.00066 -0.00406 0.00382 0.00043 172 4XZ 0.00910 -0.00272 -0.00360 0.00373 0.00421 173 4YZ -0.00319 0.00441 -0.00853 0.00653 -0.00139 174 16 H 1S 0.24407 -0.09294 0.06730 0.08094 0.11189 175 2S 0.21325 -0.07591 0.05557 -0.00682 0.09434 176 17 H 1S 0.01885 -0.02734 -0.01615 -0.03334 0.00936 177 2S 0.03502 -0.05261 -0.02231 -0.03226 0.01823 178 18 H 1S -0.00151 0.03618 -0.00432 0.04599 -0.00397 179 2S -0.00484 0.06046 -0.01989 0.05207 -0.00610 180 19 H 1S 0.00009 0.00103 -0.00298 0.00355 0.00129 181 2S 0.00382 0.00097 0.00411 -0.00166 0.00383 182 20 H 1S -0.01139 -0.01103 -0.03376 0.04178 -0.00464 183 2S -0.02685 -0.01586 -0.06651 0.05148 -0.01223 184 21 H 1S 0.00671 0.03131 0.03242 -0.06426 0.00615 185 2S 0.01513 0.05912 0.06674 -0.06878 0.00964 186 22 H 1S -0.02272 -0.02938 -0.00281 -0.01942 -0.01472 187 2S -0.04405 -0.05180 -0.00229 -0.00383 -0.02326 188 23 H 1S -0.18014 -0.08055 0.17923 0.09108 -0.07903 189 2S -0.16486 -0.06631 0.15937 0.01903 -0.07318 91 92 93 94 95 91 3PY 0.08588 92 3PZ -0.00766 0.09072 93 4XX -0.00456 0.00528 0.00114 94 4YY 0.00601 -0.00085 -0.00033 0.00121 95 4ZZ -0.00318 -0.00239 -0.00017 -0.00033 0.00105 96 4XY -0.00004 -0.00023 -0.00040 0.00003 0.00038 97 4XZ 0.00026 -0.00509 0.00023 0.00007 -0.00033 98 4YZ 0.00093 -0.00611 -0.00042 0.00025 0.00018 99 11 C 1S -0.01398 0.00320 0.00206 -0.00682 0.00208 100 2S 0.04159 -0.00959 -0.00506 0.01180 -0.00477 101 2PX 0.00011 -0.00071 -0.00023 -0.00037 0.00063 102 2PY -0.14640 -0.00219 0.00708 -0.00827 0.00812 103 2PZ 0.01469 -0.00676 0.00044 0.00044 0.00084 104 3S 0.03365 -0.00814 -0.00420 0.01297 -0.00657 105 3PX 0.00179 -0.00274 -0.00048 -0.00018 0.00074 106 3PY -0.06475 -0.00910 0.00296 -0.00462 0.00444 107 3PZ 0.00902 -0.00863 -0.00045 0.00071 0.00073 108 4XX -0.00296 -0.00045 0.00013 -0.00014 0.00028 109 4YY 0.00461 0.00073 -0.00014 -0.00006 -0.00018 110 4ZZ -0.00445 0.00071 0.00028 -0.00018 0.00010 111 4XY -0.00020 -0.00024 -0.00031 0.00002 0.00028 112 4XZ -0.00052 0.00015 -0.00004 -0.00013 0.00008 113 4YZ 0.00010 -0.00526 -0.00030 0.00010 0.00016 114 12 C 1S 0.00685 0.00017 -0.00043 -0.00057 0.00018 115 2S -0.01928 0.00714 0.00105 0.00088 -0.00092 116 2PX -0.00920 0.01323 0.00160 0.00258 -0.00295 117 2PY 0.05190 -0.00330 -0.00085 -0.00193 0.00151 118 2PZ -0.01856 0.01589 -0.00003 0.00054 0.00092 119 3S -0.01837 -0.00340 0.00059 0.00052 -0.00049 120 3PX -0.01155 0.01369 0.00185 0.00138 -0.00227 121 3PY 0.01565 0.01142 0.00079 -0.00036 -0.00067 122 3PZ -0.00895 0.01346 -0.00002 -0.00117 0.00161 123 4XX -0.00038 0.00079 0.00012 -0.00021 0.00010 124 4YY 0.00567 0.00003 -0.00023 0.00009 -0.00009 125 4ZZ -0.00314 -0.00024 0.00006 0.00022 -0.00005 126 4XY -0.00045 0.00014 0.00006 -0.00008 0.00001 127 4XZ -0.00110 -0.00060 -0.00005 0.00008 0.00003 128 4YZ -0.00317 0.00055 0.00021 -0.00034 0.00021 129 13 C 1S 0.00348 -0.00485 -0.00029 -0.00010 0.00024 130 2S -0.00738 0.00736 0.00034 0.00024 -0.00041 131 2PX -0.02759 -0.00620 -0.00036 0.00060 0.00010 132 2PY -0.00887 -0.02434 0.00022 -0.00192 0.00197 133 2PZ 0.00192 0.00455 0.00077 -0.00177 0.00059 134 3S -0.01693 0.04096 0.00343 0.00111 -0.00284 135 3PX -0.01747 0.00206 0.00067 0.00062 -0.00075 136 3PY -0.00052 -0.01700 -0.00109 -0.00183 0.00254 137 3PZ 0.00539 0.01557 0.00114 -0.00139 0.00033 138 4XX -0.00108 -0.00033 0.00006 0.00004 -0.00006 139 4YY 0.00223 0.00057 0.00000 -0.00008 0.00004 140 4ZZ -0.00055 -0.00069 -0.00005 0.00000 0.00005 141 4XY 0.00016 -0.00145 0.00006 0.00012 -0.00026 142 4XZ -0.00102 -0.00003 0.00003 0.00001 -0.00002 143 4YZ -0.00066 -0.00060 -0.00020 0.00000 0.00013 144 14 C 1S -0.00410 -0.00802 -0.00114 0.00068 -0.00030 145 2S 0.00869 0.01865 0.00235 -0.00152 0.00016 146 2PX 0.00732 0.04075 -0.00087 -0.00309 0.00630 147 2PY 0.00448 0.00835 -0.00219 0.00171 -0.00095 148 2PZ 0.02094 0.02265 0.00526 -0.00200 -0.00133 149 3S 0.01090 -0.00607 0.00156 -0.00276 0.00089 150 3PX -0.00283 0.00784 -0.00186 -0.00146 0.00368 151 3PY 0.00709 -0.01121 -0.00297 -0.00003 0.00189 152 3PZ 0.00932 -0.00483 0.00260 -0.00033 -0.00192 153 4XX 0.00007 -0.00042 -0.00019 -0.00015 0.00036 154 4YY -0.00008 0.00204 0.00007 0.00035 -0.00033 155 4ZZ -0.00118 -0.00435 -0.00013 -0.00005 0.00002 156 4XY -0.00209 -0.00270 -0.00005 0.00000 -0.00010 157 4XZ -0.00025 -0.00305 -0.00013 -0.00017 0.00024 158 4YZ -0.00023 -0.00127 -0.00012 -0.00008 0.00004 159 15 C 1S 0.00570 0.01310 0.00196 0.00081 -0.00457 160 2S -0.01144 -0.04404 -0.00450 -0.00223 0.00848 161 2PX -0.01354 -0.04357 -0.00736 -0.00073 0.00575 162 2PY 0.00270 -0.05762 -0.00166 -0.00982 0.00738 163 2PZ -0.05328 -0.11721 -0.00375 -0.00227 0.00104 164 3S -0.00985 -0.02322 -0.00464 -0.00178 0.00861 165 3PX -0.00131 -0.01622 -0.00411 -0.00125 0.00456 166 3PY -0.00473 -0.00271 0.00008 -0.00342 0.00229 167 3PZ -0.02374 -0.04787 0.00010 -0.00015 -0.00148 168 4XX 0.00081 0.00128 0.00055 -0.00011 -0.00043 169 4YY 0.00361 0.00257 -0.00029 0.00084 -0.00039 170 4ZZ -0.00391 -0.00033 0.00004 -0.00055 0.00029 171 4XY -0.00012 -0.00240 -0.00017 0.00004 -0.00001 172 4XZ -0.00107 -0.00118 0.00027 -0.00019 -0.00011 173 4YZ 0.00183 -0.00426 -0.00039 0.00020 -0.00009 174 16 H 1S -0.04146 0.03905 0.01149 -0.00485 -0.00664 175 2S -0.03003 0.02557 0.01044 -0.00281 -0.00649 176 17 H 1S -0.01271 -0.01226 0.00039 0.00275 -0.00025 177 2S -0.02121 -0.01143 0.00189 -0.00032 0.00040 178 18 H 1S 0.03698 -0.00016 -0.00081 -0.00011 -0.00001 179 2S 0.04915 -0.00654 -0.00228 0.00022 0.00045 180 19 H 1S -0.00023 -0.00071 0.00044 -0.00008 0.00018 181 2S -0.00068 0.00420 0.00114 -0.00032 -0.00008 182 20 H 1S -0.01302 -0.02992 -0.00119 0.00007 -0.00017 183 2S -0.01566 -0.04623 -0.00276 -0.00017 0.00100 184 21 H 1S 0.00752 0.02545 -0.00156 0.00649 -0.00182 185 2S 0.01767 0.03804 -0.00043 0.00718 -0.00456 186 22 H 1S -0.01810 -0.00846 -0.00095 0.00174 0.00162 187 2S -0.02463 -0.00583 -0.00070 -0.00149 0.00326 188 23 H 1S -0.04184 0.08297 0.00242 -0.00575 0.00364 189 2S -0.03403 0.07123 0.00130 -0.00434 0.00446 96 97 98 99 100 96 4XY 0.00096 97 4XZ -0.00054 0.00130 98 4YZ 0.00004 0.00042 0.00091 99 11 C 1S 0.00001 -0.00011 -0.00032 2.05092 100 2S -0.00001 0.00018 0.00031 -0.05342 0.30682 101 2PX 0.01155 -0.00062 -0.00043 -0.00089 0.00094 102 2PY 0.00033 0.00060 0.00005 -0.00199 0.00121 103 2PZ -0.00029 0.00060 0.01048 -0.00339 0.00249 104 3S 0.00016 0.00163 0.00040 -0.18586 0.27977 105 3PX 0.00535 -0.00063 -0.00012 -0.00226 0.00384 106 3PY -0.00021 0.00052 0.00008 0.00044 0.00252 107 3PZ 0.00025 0.00016 0.00526 -0.00163 0.00937 108 4XX 0.00031 -0.00004 0.00030 -0.01787 0.00020 109 4YY -0.00002 -0.00013 -0.00010 -0.01551 -0.00514 110 4ZZ -0.00028 0.00008 -0.00016 -0.01630 -0.00351 111 4XY 0.00089 -0.00042 -0.00003 -0.00055 0.00106 112 4XZ 0.00042 -0.00011 -0.00036 0.00049 -0.00110 113 4YZ -0.00003 0.00036 0.00065 -0.00140 0.00268 114 12 C 1S 0.00034 -0.00007 0.00151 0.01252 -0.02336 115 2S -0.00059 0.00012 -0.00341 -0.02296 0.03913 116 2PX 0.00054 0.00227 -0.00256 -0.02140 0.04293 117 2PY 0.00070 -0.00068 0.00454 0.02960 -0.05557 118 2PZ -0.00294 -0.00233 -0.00723 -0.05183 0.10793 119 3S -0.00113 -0.00028 -0.00211 -0.00159 0.01521 120 3PX 0.00075 0.00192 -0.00124 -0.00447 0.01063 121 3PY 0.00018 -0.00020 0.00039 0.00709 -0.01666 122 3PZ -0.00084 -0.00237 -0.00342 -0.00575 0.02430 123 4XX 0.00020 -0.00014 0.00004 0.00166 -0.00384 124 4YY 0.00003 -0.00003 0.00020 0.00168 -0.00345 125 4ZZ -0.00016 0.00008 -0.00002 -0.00511 0.00884 126 4XY -0.00002 0.00002 0.00012 0.00133 -0.00249 127 4XZ 0.00028 0.00001 -0.00009 -0.00199 0.00367 128 4YZ 0.00007 -0.00004 0.00018 0.00341 -0.00665 129 13 C 1S -0.00007 0.00019 -0.00020 -0.00300 0.00649 130 2S 0.00036 -0.00044 0.00082 0.00562 -0.01506 131 2PX 0.00023 0.00102 0.00129 0.00513 -0.01443 132 2PY 0.00099 0.00088 0.00014 0.00154 -0.00589 133 2PZ 0.00059 -0.00064 0.00008 0.01145 -0.02806 134 3S 0.00078 -0.00001 -0.00127 0.00523 -0.00898 135 3PX 0.00013 0.00164 -0.00001 0.00086 0.00034 136 3PY 0.00123 -0.00060 0.00085 0.00402 -0.00848 137 3PZ 0.00081 -0.00082 -0.00131 0.00806 -0.01523 138 4XX 0.00002 0.00009 -0.00003 -0.00046 0.00036 139 4YY -0.00002 0.00005 0.00008 0.00081 -0.00158 140 4ZZ -0.00008 -0.00005 -0.00019 -0.00156 0.00302 141 4XY 0.00008 0.00014 0.00027 0.00080 -0.00173 142 4XZ -0.00002 0.00004 -0.00018 -0.00073 0.00157 143 4YZ 0.00000 -0.00038 0.00006 0.00027 -0.00069 144 14 C 1S 0.00025 -0.00130 0.00054 -0.00267 0.00480 145 2S -0.00073 0.00292 -0.00141 0.00503 -0.00884 146 2PX -0.00134 -0.00157 -0.00385 0.00128 0.00214 147 2PY -0.00012 -0.00304 0.00173 0.00374 -0.00680 148 2PZ 0.00011 0.00927 -0.00057 0.00577 -0.01509 149 3S -0.00125 0.00203 0.00073 0.01090 -0.02106 150 3PX -0.00085 -0.00285 -0.00129 0.00010 0.00216 151 3PY 0.00104 -0.00235 0.00182 0.00348 -0.00597 152 3PZ -0.00038 0.00493 0.00128 0.00343 -0.00990 153 4XX -0.00004 -0.00027 -0.00005 0.00000 0.00002 154 4YY 0.00002 -0.00010 0.00011 -0.00020 0.00036 155 4ZZ 0.00015 0.00019 0.00019 -0.00037 0.00057 156 4XY 0.00001 0.00001 0.00008 0.00004 -0.00040 157 4XZ 0.00004 0.00023 0.00012 0.00009 -0.00017 158 4YZ -0.00002 -0.00032 -0.00005 0.00021 -0.00066 159 15 C 1S -0.00115 -0.00265 -0.00409 -0.00202 0.00459 160 2S 0.00204 0.00525 0.00766 0.00420 -0.00918 161 2PX -0.00142 -0.00784 0.00392 0.00310 -0.00432 162 2PY -0.00104 0.00344 -0.00344 0.00913 -0.01812 163 2PZ 0.00361 0.00573 0.00868 0.00490 -0.01664 164 3S 0.00249 0.00332 0.00611 0.00385 -0.00945 165 3PX -0.00118 -0.00506 0.00154 0.00368 -0.00481 166 3PY -0.00060 0.00034 -0.00277 0.00396 -0.00899 167 3PZ 0.00104 0.00513 0.00415 0.00182 -0.00700 168 4XX -0.00026 0.00024 -0.00030 0.00030 -0.00104 169 4YY 0.00005 -0.00016 0.00031 -0.00148 0.00319 170 4ZZ 0.00009 -0.00052 -0.00033 0.00048 -0.00116 171 4XY -0.00006 -0.00012 0.00008 -0.00035 0.00074 172 4XZ -0.00038 0.00062 0.00002 0.00008 -0.00026 173 4YZ 0.00013 0.00011 0.00031 -0.00111 0.00199 174 16 H 1S -0.01024 0.00740 -0.00360 0.00761 -0.01999 175 2S -0.00918 0.00854 -0.00243 0.00792 -0.01755 176 17 H 1S -0.00568 0.00207 0.00549 -0.05287 0.10196 177 2S -0.00581 0.00284 0.00499 -0.00700 0.02105 178 18 H 1S 0.00029 -0.00020 0.00198 0.01166 -0.02373 179 2S 0.00036 -0.00043 0.00306 0.01408 -0.02635 180 19 H 1S -0.00020 0.00062 -0.00110 -0.00710 0.01561 181 2S -0.00069 0.00148 -0.00254 -0.00908 0.02150 182 20 H 1S 0.00039 -0.00149 0.00084 -0.00090 0.00147 183 2S 0.00092 -0.00196 0.00199 -0.00047 -0.00004 184 21 H 1S 0.00122 -0.00093 0.00479 -0.00717 0.01458 185 2S 0.00059 -0.00158 0.00207 -0.00907 0.01876 186 22 H 1S 0.00762 -0.00091 0.00178 -0.05307 0.10305 187 2S 0.00741 -0.00197 0.00143 -0.00471 0.02008 188 23 H 1S 0.00696 -0.01312 -0.00751 0.00840 -0.02008 189 2S 0.00699 -0.01252 -0.00651 0.01010 -0.02085 101 102 103 104 105 101 2PX 0.41189 102 2PY 0.00498 0.38123 103 2PZ -0.00312 0.00574 0.38896 104 3S -0.00646 -0.00791 -0.02479 0.30211 105 3PX 0.18594 0.00354 0.00071 -0.00138 0.08584 106 3PY -0.00077 0.17352 0.00965 -0.00728 0.00185 107 3PZ 0.00744 0.00608 0.17988 -0.00700 0.00654 108 4XX 0.01071 0.01028 0.01118 -0.00035 0.00491 109 4YY 0.00055 -0.01508 -0.00106 -0.00514 0.00019 110 4ZZ -0.01051 0.00820 -0.00579 -0.00016 -0.00476 111 4XY 0.01580 0.00028 -0.00038 0.00117 0.00723 112 4XZ 0.01498 0.00054 -0.01184 -0.00235 0.00666 113 4YZ 0.00004 0.00066 0.01285 0.00250 0.00017 114 12 C 1S 0.01704 -0.02354 0.06431 0.00259 0.00270 115 2S -0.03364 0.04877 -0.13738 0.02396 -0.01326 116 2PX 0.00057 0.02060 -0.10093 0.09350 0.00001 117 2PY 0.02748 -0.03174 0.12227 -0.11190 0.01603 118 2PZ -0.08281 0.11057 -0.23444 0.08679 -0.03725 119 3S -0.03849 0.03628 -0.11066 0.00025 -0.01150 120 3PX 0.00014 0.00744 -0.03882 0.04849 -0.00163 121 3PY 0.00297 -0.01304 0.01893 -0.02852 -0.00036 122 3PZ -0.01544 0.05090 -0.09077 -0.00062 -0.00752 123 4XX 0.00729 -0.00065 0.00546 -0.00366 0.00316 124 4YY 0.00095 -0.00951 0.00362 -0.00683 0.00063 125 4ZZ -0.00569 0.00774 0.00069 0.01172 -0.00265 126 4XY -0.00082 0.00064 0.00405 -0.00382 -0.00044 127 4XZ 0.00912 0.00272 -0.00357 0.00372 0.00422 128 4YZ 0.00319 0.00436 0.00855 -0.00657 0.00139 129 13 C 1S -0.00839 0.00132 -0.01207 0.00759 -0.00454 130 2S 0.02186 -0.00322 0.03131 -0.01647 0.00902 131 2PX -0.00069 -0.00232 0.04903 0.00177 -0.00130 132 2PY 0.01085 0.00421 0.00699 0.01090 0.00744 133 2PZ 0.03289 -0.00692 0.02306 -0.07812 0.01494 134 3S 0.02773 0.00914 0.00222 0.01676 0.00631 135 3PX -0.00832 0.00778 0.01028 0.02535 -0.00639 136 3PY 0.02932 0.00643 0.03196 -0.02145 0.01539 137 3PZ 0.02852 -0.00237 -0.00726 -0.03854 0.01190 138 4XX -0.00027 0.00009 -0.00132 0.00276 -0.00006 139 4YY 0.00138 -0.00124 0.00396 -0.00434 0.00070 140 4ZZ -0.00377 0.00210 -0.00733 0.00349 -0.00170 141 4XY 0.00102 -0.00250 0.00402 -0.00173 0.00039 142 4XZ -0.00129 0.00116 -0.00607 0.00278 -0.00059 143 4YZ 0.00015 0.00023 0.00076 -0.00357 0.00017 144 14 C 1S -0.00207 -0.00389 -0.00787 0.01325 -0.00105 145 2S 0.00443 0.00856 0.01255 -0.02296 0.00171 146 2PX -0.00673 0.02850 -0.01130 -0.02357 -0.00050 147 2PY 0.00761 -0.01165 0.02365 -0.03011 0.00181 148 2PZ 0.00881 0.00379 0.02039 -0.00949 0.00164 149 3S 0.01307 0.01902 0.07874 -0.06109 0.00818 150 3PX -0.00580 0.01994 0.00223 -0.01894 -0.00074 151 3PY 0.01724 -0.00712 0.02445 -0.02943 0.00911 152 3PZ 0.00098 -0.00333 0.03400 -0.00439 -0.00003 153 4XX 0.00032 0.00082 -0.00066 -0.00152 0.00053 154 4YY 0.00065 -0.00190 0.00058 0.00206 -0.00004 155 4ZZ -0.00085 0.00047 -0.00074 0.00193 -0.00043 156 4XY -0.00037 0.00034 0.00159 0.00050 -0.00021 157 4XZ -0.00005 0.00073 0.00000 -0.00079 0.00014 158 4YZ 0.00122 -0.00083 0.00019 -0.00336 0.00073 159 15 C 1S -0.00180 -0.01024 -0.00337 -0.00081 0.00043 160 2S 0.00338 0.02611 0.01376 -0.01381 0.00408 161 2PX 0.00565 0.00238 0.00369 -0.04775 0.00899 162 2PY 0.00362 0.03525 0.00755 -0.07648 0.00860 163 2PZ 0.00162 0.03068 0.02390 0.00214 -0.00185 164 3S 0.01299 0.02809 -0.00621 -0.01020 0.00775 165 3PX -0.00200 0.00942 0.01453 -0.04241 0.00409 166 3PY 0.00019 0.01239 -0.02517 -0.02366 0.00203 167 3PZ -0.00413 0.02230 0.02493 0.01384 -0.00494 168 4XX 0.00015 0.00101 0.00235 -0.00084 0.00010 169 4YY -0.00054 -0.00817 -0.00101 0.00540 -0.00059 170 4ZZ 0.00019 0.00391 0.00006 -0.00337 0.00022 171 4XY 0.00001 -0.00174 -0.00057 0.00077 0.00018 172 4XZ -0.00081 0.00099 -0.00056 -0.00033 -0.00058 173 4YZ -0.00033 -0.00725 -0.00108 0.00251 -0.00018 174 16 H 1S -0.02272 0.02939 -0.00275 -0.01939 -0.01474 175 2S -0.04408 0.05181 -0.00217 -0.00376 -0.02329 176 17 H 1S -0.18032 0.08036 0.17916 0.09108 -0.07910 177 2S -0.16499 0.06613 0.15931 0.01900 -0.07323 178 18 H 1S 0.00666 -0.03135 0.03237 -0.06426 0.00612 179 2S 0.01502 -0.05920 0.06663 -0.06879 0.00959 180 19 H 1S -0.01135 0.01109 -0.03375 0.04175 -0.00460 181 2S -0.02678 0.01599 -0.06648 0.05146 -0.01217 182 20 H 1S 0.00009 -0.00103 -0.00298 0.00353 0.00131 183 2S 0.00382 -0.00098 0.00410 -0.00170 0.00384 184 21 H 1S -0.00152 -0.03618 -0.00437 0.04598 -0.00396 185 2S -0.00485 -0.06044 -0.01999 0.05205 -0.00611 186 22 H 1S 0.24405 0.09274 0.06769 0.08095 0.11185 187 2S 0.21324 0.07574 0.05592 -0.00678 0.09431 188 23 H 1S 0.01885 0.02735 -0.01612 -0.03337 0.00938 189 2S 0.03500 0.05264 -0.02226 -0.03232 0.01824 106 107 108 109 110 106 3PY 0.08588 107 3PZ 0.00766 0.09075 108 4XX 0.00455 0.00530 0.00113 109 4YY -0.00601 -0.00087 -0.00033 0.00121 110 4ZZ 0.00319 -0.00238 -0.00017 -0.00033 0.00105 111 4XY -0.00005 0.00023 0.00040 -0.00003 -0.00038 112 4XZ -0.00025 -0.00507 0.00023 0.00007 -0.00033 113 4YZ 0.00090 0.00612 0.00042 -0.00025 -0.00018 114 12 C 1S -0.00572 0.01308 0.00197 0.00080 -0.00456 115 2S 0.01151 -0.04401 -0.00451 -0.00221 0.00847 116 2PX 0.01361 -0.04343 -0.00735 -0.00071 0.00572 117 2PY 0.00252 0.05785 0.00167 0.00983 -0.00739 118 2PZ 0.05348 -0.11711 -0.00376 -0.00222 0.00103 119 3S 0.00990 -0.02317 -0.00465 -0.00176 0.00860 120 3PX 0.00133 -0.01621 -0.00410 -0.00124 0.00454 121 3PY -0.00478 0.00278 -0.00008 0.00343 -0.00230 122 3PZ 0.02380 -0.04787 0.00009 -0.00014 -0.00148 123 4XX -0.00082 0.00129 0.00055 -0.00011 -0.00043 124 4YY -0.00362 0.00255 -0.00029 0.00085 -0.00040 125 4ZZ 0.00392 -0.00032 0.00004 -0.00055 0.00029 126 4XY -0.00013 0.00239 0.00017 -0.00004 0.00001 127 4XZ 0.00107 -0.00116 0.00026 -0.00019 -0.00010 128 4YZ 0.00181 0.00427 0.00039 -0.00020 0.00009 129 13 C 1S 0.00412 -0.00802 -0.00114 0.00068 -0.00030 130 2S -0.00875 0.01862 0.00235 -0.00152 0.00017 131 2PX -0.00737 0.04077 -0.00085 -0.00310 0.00630 132 2PY 0.00453 -0.00839 0.00218 -0.00171 0.00096 133 2PZ -0.02098 0.02256 0.00525 -0.00200 -0.00132 134 3S -0.01093 -0.00613 0.00156 -0.00276 0.00089 135 3PX 0.00283 0.00785 -0.00185 -0.00146 0.00367 136 3PY 0.00707 0.01124 0.00296 0.00003 -0.00188 137 3PZ -0.00932 -0.00485 0.00260 -0.00033 -0.00192 138 4XX -0.00008 -0.00041 -0.00019 -0.00015 0.00036 139 4YY 0.00008 0.00203 0.00007 0.00035 -0.00033 140 4ZZ 0.00119 -0.00434 -0.00013 -0.00004 0.00002 141 4XY -0.00210 0.00271 0.00006 0.00000 0.00010 142 4XZ 0.00026 -0.00304 -0.00013 -0.00017 0.00024 143 4YZ -0.00024 0.00128 0.00012 0.00008 -0.00004 144 14 C 1S -0.00348 -0.00485 -0.00029 -0.00010 0.00024 145 2S 0.00737 0.00736 0.00034 0.00025 -0.00042 146 2PX 0.02762 -0.00609 -0.00037 0.00061 0.00010 147 2PY -0.00896 0.02430 -0.00022 0.00192 -0.00197 148 2PZ -0.00192 0.00451 0.00077 -0.00177 0.00058 149 3S 0.01687 0.04100 0.00343 0.00111 -0.00283 150 3PX 0.01749 0.00215 0.00066 0.00062 -0.00075 151 3PY -0.00057 0.01697 0.00108 0.00183 -0.00254 152 3PZ -0.00541 0.01556 0.00115 -0.00139 0.00033 153 4XX 0.00108 -0.00033 0.00006 0.00004 -0.00006 154 4YY -0.00223 0.00056 0.00000 -0.00008 0.00004 155 4ZZ 0.00055 -0.00068 -0.00005 0.00000 0.00005 156 4XY 0.00015 0.00145 -0.00006 -0.00012 0.00026 157 4XZ 0.00102 -0.00003 0.00003 0.00001 -0.00002 158 4YZ -0.00067 0.00060 0.00020 0.00000 -0.00013 159 15 C 1S -0.00686 0.00015 -0.00043 -0.00056 0.00017 160 2S 0.01928 0.00718 0.00104 0.00087 -0.00091 161 2PX 0.00925 0.01329 0.00160 0.00257 -0.00294 162 2PY 0.05186 0.00335 0.00085 0.00191 -0.00150 163 2PZ 0.01858 0.01589 -0.00002 0.00052 0.00092 164 3S 0.01838 -0.00338 0.00059 0.00051 -0.00049 165 3PX 0.01155 0.01373 0.00184 0.00137 -0.00226 166 3PY 0.01564 -0.01144 -0.00079 0.00036 0.00066 167 3PZ 0.00893 0.01344 -0.00001 -0.00118 0.00161 168 4XX 0.00038 0.00078 0.00012 -0.00021 0.00010 169 4YY -0.00566 0.00002 -0.00023 0.00009 -0.00009 170 4ZZ 0.00313 -0.00023 0.00006 0.00022 -0.00005 171 4XY -0.00046 -0.00014 -0.00006 0.00008 -0.00001 172 4XZ 0.00110 -0.00060 -0.00005 0.00008 0.00003 173 4YZ -0.00319 -0.00055 -0.00021 0.00034 -0.00021 174 16 H 1S 0.01813 -0.00845 -0.00095 0.00175 0.00161 175 2S 0.02465 -0.00580 -0.00070 -0.00149 0.00325 176 17 H 1S 0.04175 0.08294 0.00244 -0.00577 0.00363 177 2S 0.03396 0.07121 0.00132 -0.00435 0.00445 178 18 H 1S -0.00755 0.02544 -0.00156 0.00650 -0.00183 179 2S -0.01771 0.03800 -0.00043 0.00719 -0.00457 180 19 H 1S 0.01306 -0.02989 -0.00119 0.00008 -0.00017 181 2S 0.01574 -0.04620 -0.00276 -0.00016 0.00099 182 20 H 1S 0.00022 -0.00069 0.00044 -0.00008 0.00018 183 2S 0.00066 0.00422 0.00114 -0.00033 -0.00007 184 21 H 1S -0.03698 -0.00022 -0.00081 -0.00011 -0.00002 185 2S -0.04914 -0.00663 -0.00228 0.00023 0.00043 186 22 H 1S 0.04135 0.03921 0.01149 -0.00487 -0.00662 187 2S 0.02995 0.02571 0.01043 -0.00282 -0.00646 188 23 H 1S 0.01273 -0.01223 0.00038 0.00276 -0.00025 189 2S 0.02123 -0.01139 0.00188 -0.00031 0.00040 111 112 113 114 115 111 4XY 0.00095 112 4XZ 0.00054 0.00130 113 4YZ 0.00004 -0.00042 0.00091 114 12 C 1S 0.00115 -0.00264 0.00410 2.05499 115 2S -0.00204 0.00523 -0.00768 -0.06133 0.32633 116 2PX 0.00144 -0.00786 -0.00393 0.00315 -0.00484 117 2PY -0.00102 -0.00344 -0.00339 -0.00192 -0.00375 118 2PZ -0.00361 0.00570 -0.00870 0.00214 0.00093 119 3S -0.00248 0.00330 -0.00614 -0.19785 0.29075 120 3PX 0.00119 -0.00506 -0.00155 -0.00758 0.01606 121 3PY -0.00060 -0.00035 -0.00275 0.00759 0.00818 122 3PZ -0.00105 0.00512 -0.00416 0.00299 -0.00463 123 4XX 0.00026 0.00024 0.00030 -0.01132 -0.01296 124 4YY -0.00004 -0.00016 -0.00031 -0.01838 0.00158 125 4ZZ -0.00009 -0.00052 0.00033 -0.01398 -0.00730 126 4XY -0.00006 0.00012 0.00008 -0.00162 0.00345 127 4XZ 0.00038 0.00062 -0.00002 -0.00249 0.00560 128 4YZ 0.00013 -0.00011 0.00031 0.00081 -0.00152 129 13 C 1S -0.00024 -0.00130 -0.00054 0.01788 -0.03383 130 2S 0.00072 0.00293 0.00140 -0.03602 0.06174 131 2PX 0.00134 -0.00156 0.00383 -0.05995 0.12174 132 2PY -0.00013 0.00303 0.00172 -0.03613 0.07521 133 2PZ -0.00013 0.00928 0.00056 -0.04300 0.08348 134 3S 0.00124 0.00204 -0.00073 0.01168 0.01679 135 3PX 0.00086 -0.00284 0.00128 -0.00740 0.03366 136 3PY 0.00104 0.00236 0.00183 -0.00604 0.00946 137 3PZ 0.00037 0.00494 -0.00127 0.00477 0.00610 138 4XX 0.00004 -0.00027 0.00005 -0.00161 0.00279 139 4YY -0.00002 -0.00010 -0.00011 0.00119 -0.00345 140 4ZZ -0.00015 0.00019 -0.00019 -0.00025 0.00008 141 4XY 0.00001 -0.00001 0.00008 -0.00373 0.00670 142 4XZ -0.00004 0.00024 -0.00013 -0.00330 0.00638 143 4YZ -0.00002 0.00032 -0.00005 -0.00331 0.00625 144 14 C 1S 0.00007 0.00019 0.00019 -0.00340 0.00823 145 2S -0.00035 -0.00044 -0.00081 0.00831 -0.01879 146 2PX -0.00023 0.00101 -0.00128 0.00083 -0.00176 147 2PY 0.00100 -0.00088 0.00015 0.01223 -0.03289 148 2PZ -0.00058 -0.00064 -0.00009 0.00587 -0.01502 149 3S -0.00078 -0.00001 0.00128 -0.00303 -0.01977 150 3PX -0.00013 0.00164 0.00001 -0.00672 0.00621 151 3PY 0.00123 0.00060 0.00086 0.00510 -0.01886 152 3PZ -0.00081 -0.00082 0.00131 -0.00511 -0.00130 153 4XX -0.00002 0.00009 0.00003 0.00018 -0.00040 154 4YY 0.00002 0.00005 -0.00008 -0.00096 0.00213 155 4ZZ 0.00008 -0.00005 0.00019 -0.00025 0.00080 156 4XY 0.00008 -0.00014 0.00027 -0.00180 0.00376 157 4XZ 0.00002 0.00004 0.00018 -0.00009 0.00017 158 4YZ 0.00000 0.00038 0.00006 -0.00116 0.00223 159 15 C 1S -0.00034 -0.00007 -0.00151 -0.00468 0.00678 160 2S 0.00060 0.00013 0.00341 0.00678 -0.01943 161 2PX -0.00054 0.00227 0.00258 0.00446 -0.01500 162 2PY 0.00070 0.00069 0.00453 0.01024 -0.02847 163 2PZ 0.00295 -0.00231 0.00723 -0.00219 0.00307 164 3S 0.00114 -0.00027 0.00211 0.02825 -0.03183 165 3PX -0.00075 0.00192 0.00125 0.00348 -0.01222 166 3PY 0.00018 0.00021 0.00038 0.01063 -0.00753 167 3PZ 0.00084 -0.00236 0.00342 -0.00234 0.00648 168 4XX -0.00020 -0.00014 -0.00004 -0.00045 -0.00045 169 4YY -0.00003 -0.00003 -0.00020 -0.00084 0.00068 170 4ZZ 0.00017 0.00008 0.00002 -0.00046 0.00014 171 4XY -0.00002 -0.00002 0.00012 -0.00044 0.00070 172 4XZ -0.00028 0.00001 0.00009 0.00005 0.00038 173 4YZ 0.00007 0.00004 0.00018 0.00001 -0.00004 174 16 H 1S -0.00761 -0.00093 -0.00178 -0.00421 0.01108 175 2S -0.00741 -0.00199 -0.00143 -0.00628 0.01442 176 17 H 1S -0.00695 -0.01313 0.00749 0.00810 -0.02346 177 2S -0.00698 -0.01253 0.00650 0.01255 -0.02989 178 18 H 1S -0.00121 -0.00093 -0.00478 -0.05968 0.11295 179 2S -0.00058 -0.00157 -0.00205 -0.01310 0.02596 180 19 H 1S -0.00038 -0.00149 -0.00084 0.01338 -0.02790 181 2S -0.00092 -0.00197 -0.00199 0.01887 -0.03228 182 20 H 1S 0.00020 0.00062 0.00110 -0.00753 0.01707 183 2S 0.00068 0.00148 0.00253 -0.01234 0.02409 184 21 H 1S -0.00030 -0.00020 -0.00198 -0.00252 0.00795 185 2S -0.00036 -0.00044 -0.00306 -0.00361 0.01394 186 22 H 1S 0.01022 0.00744 0.00361 0.00809 -0.01963 187 2S 0.00916 0.00857 0.00245 0.01421 -0.02689 188 23 H 1S 0.00567 0.00208 -0.00549 -0.00194 0.00810 189 2S 0.00579 0.00285 -0.00500 -0.00257 0.00829 116 117 118 119 120 116 2PX 0.35438 117 2PY 0.02302 0.41150 118 2PZ 0.04004 -0.00391 0.38398 119 3S 0.01232 0.00350 -0.02809 0.30080 120 3PX 0.19633 -0.01982 -0.03213 0.02134 0.12483 121 3PY 0.00468 0.13001 0.01754 -0.00568 -0.00622 122 3PZ -0.04847 0.01426 0.17020 -0.02586 -0.05265 123 4XX -0.00889 -0.00494 -0.00139 -0.01129 -0.00519 124 4YY 0.00431 0.02196 -0.00249 0.00386 0.00114 125 4ZZ 0.00780 -0.01080 0.00469 -0.00678 0.00449 126 4XY -0.00761 0.00006 -0.00415 0.00321 -0.00319 127 4XZ -0.00455 -0.00527 -0.00117 0.00351 -0.00170 128 4YZ -0.00335 -0.00224 -0.01082 -0.00059 -0.00006 129 13 C 1S 0.05518 0.03898 0.04366 -0.00917 0.01231 130 2S -0.11755 -0.07531 -0.08984 0.03345 -0.03510 131 2PX 0.00684 -0.13771 -0.21186 0.13120 0.04966 132 2PY -0.13512 -0.05048 -0.08002 0.04986 -0.06227 133 2PZ -0.24271 -0.06391 -0.01522 0.09076 -0.12917 134 3S -0.04594 -0.10474 -0.05022 -0.02640 0.00780 135 3PX 0.07514 -0.06141 -0.09003 0.02879 0.06570 136 3PY -0.09232 0.00977 -0.03203 0.00106 -0.05177 137 3PZ -0.09996 -0.00559 0.03874 0.00191 -0.06100 138 4XX 0.00835 -0.00424 -0.00522 0.00398 0.00568 139 4YY 0.00222 0.01330 0.00248 -0.00289 -0.00024 140 4ZZ -0.00220 -0.00190 0.01017 -0.00161 -0.00269 141 4XY -0.00236 0.00166 -0.00837 0.00853 0.00000 142 4XZ -0.00298 -0.00724 0.00073 0.00403 -0.00055 143 4YZ -0.00856 0.00164 -0.00097 0.00761 -0.00548 144 14 C 1S -0.00833 -0.01167 -0.00447 0.00597 -0.00436 145 2S 0.02657 0.02673 0.01371 -0.02040 0.01396 146 2PX -0.00636 0.00246 0.02038 -0.03768 -0.00485 147 2PY 0.03170 0.03370 0.01506 -0.02412 0.01849 148 2PZ 0.02712 0.00712 -0.00548 -0.04548 0.03618 149 3S -0.05026 0.09134 -0.01047 -0.00894 -0.03718 150 3PX -0.04986 0.00087 0.00960 -0.00718 -0.03348 151 3PY -0.02115 0.05079 0.00770 -0.01227 -0.01956 152 3PZ -0.00970 -0.00100 -0.02947 -0.00388 0.00650 153 4XX -0.00314 0.00095 0.00187 0.00002 -0.00305 154 4YY -0.00146 -0.00420 -0.00324 0.00134 0.00080 155 4ZZ 0.00074 -0.00076 -0.00147 0.00112 0.00046 156 4XY 0.00179 -0.00591 -0.00819 0.00564 0.00236 157 4XZ -0.00173 0.00001 -0.00049 0.00037 -0.00134 158 4YZ -0.01077 -0.00219 0.00079 0.00432 -0.00703 159 15 C 1S 0.00441 -0.01024 -0.00218 0.02824 0.00344 160 2S -0.01488 0.02845 0.00305 -0.03181 -0.01212 161 2PX -0.09411 0.02692 0.03869 0.02293 -0.08556 162 2PY -0.02683 0.03619 0.01458 -0.03188 -0.02903 163 2PZ 0.03861 -0.01447 -0.06997 0.02406 0.03404 164 3S 0.02306 0.03177 0.02406 -0.04410 0.00584 165 3PX -0.08550 0.02909 0.03410 0.00576 -0.07056 166 3PY 0.01951 -0.01165 0.01768 -0.00618 0.00669 167 3PZ 0.04463 -0.01710 -0.05611 0.01064 0.04024 168 4XX 0.00092 0.00052 -0.00106 0.00048 0.00074 169 4YY 0.00196 -0.00122 -0.00053 0.00050 0.00169 170 4ZZ -0.00232 0.00074 0.00066 0.00055 -0.00204 171 4XY -0.00076 -0.00097 -0.00146 0.00203 -0.00098 172 4XZ 0.00001 -0.00024 0.00002 -0.00018 -0.00004 173 4YZ -0.00160 0.00042 -0.00128 0.00050 -0.00116 174 16 H 1S 0.01222 -0.01110 0.01088 0.01099 0.00908 175 2S 0.02775 -0.02015 0.01328 0.01058 0.02206 176 17 H 1S -0.00300 0.00517 -0.02612 -0.01621 0.00407 177 2S 0.00777 0.01037 -0.05900 -0.01439 0.01443 178 18 H 1S 0.02949 0.26417 -0.02241 0.11236 0.00500 179 2S 0.00935 0.24495 -0.02176 0.03319 -0.01109 180 19 H 1S 0.03272 0.00417 0.03215 -0.05771 0.01771 181 2S 0.07741 -0.00151 0.06794 -0.05898 0.03770 182 20 H 1S -0.03033 -0.01508 -0.01498 0.04152 -0.02564 183 2S -0.06566 -0.03039 -0.02985 0.04888 -0.04374 184 21 H 1S 0.01086 -0.00924 -0.00290 0.00544 0.01173 185 2S 0.03426 -0.02540 -0.00575 0.01444 0.02811 186 22 H 1S -0.02500 0.00186 -0.02346 -0.03206 -0.01667 187 2S -0.08196 0.01222 -0.02902 -0.04478 -0.04617 188 23 H 1S -0.00893 -0.00402 0.02448 -0.00357 -0.00076 189 2S -0.01198 -0.01251 0.03392 0.00100 -0.00619 121 122 123 124 125 121 3PY 0.05323 122 3PZ 0.01511 0.09657 123 4XX -0.00167 0.00074 0.00150 124 4YY 0.00653 -0.00037 -0.00052 0.00186 125 4ZZ -0.00330 -0.00006 0.00006 -0.00073 0.00145 126 4XY -0.00011 -0.00028 0.00000 0.00013 -0.00035 127 4XZ -0.00145 0.00062 -0.00001 -0.00039 0.00006 128 4YZ -0.00161 -0.00357 0.00014 -0.00011 -0.00004 129 13 C 1S 0.00983 0.00437 -0.00197 0.00154 0.00016 130 2S -0.02569 -0.01210 0.00318 -0.00339 -0.00117 131 2PX -0.05350 -0.09572 -0.01089 -0.00156 0.00181 132 2PY -0.00531 -0.03263 0.00515 -0.01233 0.00100 133 2PZ -0.02374 0.02870 0.00702 -0.00146 -0.01328 134 3S -0.01875 -0.00660 0.00432 -0.00597 0.00227 135 3PX -0.01755 -0.05085 -0.00752 -0.00073 0.00472 136 3PY 0.00218 0.00022 0.00330 -0.00312 -0.00133 137 3PZ 0.00261 0.03335 0.00593 -0.00082 -0.00632 138 4XX -0.00159 -0.00484 -0.00025 -0.00024 0.00024 139 4YY 0.00408 0.00199 -0.00020 0.00096 -0.00037 140 4ZZ 0.00056 0.00448 0.00012 -0.00047 0.00030 141 4XY 0.00028 -0.00454 -0.00005 0.00024 -0.00056 142 4XZ -0.00162 0.00042 0.00004 -0.00056 0.00018 143 4YZ 0.00013 0.00162 -0.00034 0.00029 -0.00043 144 14 C 1S -0.00283 -0.00411 0.00055 -0.00184 0.00071 145 2S 0.01068 0.00853 -0.00122 0.00439 -0.00115 146 2PX 0.00146 0.03957 -0.00655 0.00164 0.00388 147 2PY -0.00566 0.02542 -0.00245 0.00977 -0.00241 148 2PZ 0.01117 -0.01411 0.00490 0.00044 -0.00350 149 3S 0.02368 0.01300 -0.00039 0.00672 -0.00419 150 3PX -0.00139 0.03086 -0.00409 0.00057 0.00209 151 3PY 0.00589 0.01854 -0.00039 0.00498 -0.00246 152 3PZ 0.00064 -0.02247 0.00388 -0.00061 -0.00267 153 4XX -0.00038 0.00162 0.00008 -0.00015 0.00001 154 4YY -0.00087 -0.00086 0.00005 -0.00003 -0.00001 155 4ZZ 0.00001 -0.00207 -0.00004 -0.00027 0.00015 156 4XY -0.00276 -0.00457 -0.00039 -0.00013 0.00015 157 4XZ -0.00020 -0.00042 -0.00001 -0.00009 -0.00001 158 4YZ -0.00146 0.00175 0.00032 -0.00012 -0.00047 159 15 C 1S -0.01061 -0.00233 -0.00045 -0.00084 -0.00046 160 2S 0.00750 0.00642 -0.00045 0.00068 0.00014 161 2PX -0.01958 0.04464 0.00092 0.00196 -0.00232 162 2PY -0.01164 0.01710 -0.00052 0.00122 -0.00074 163 2PZ -0.01756 -0.05608 -0.00105 -0.00054 0.00066 164 3S 0.00612 0.01060 0.00048 0.00050 0.00055 165 3PX -0.00676 0.04021 0.00075 0.00168 -0.00205 166 3PY -0.01300 0.00676 -0.00022 -0.00039 0.00018 167 3PZ -0.00668 -0.04212 -0.00188 -0.00021 0.00145 168 4XX 0.00022 -0.00188 0.00045 -0.00016 -0.00017 169 4YY 0.00039 -0.00020 -0.00016 0.00037 -0.00008 170 4ZZ -0.00018 0.00145 -0.00017 -0.00008 0.00018 171 4XY -0.00099 -0.00104 0.00001 -0.00015 0.00005 172 4XZ 0.00026 -0.00010 -0.00018 -0.00005 0.00012 173 4YZ 0.00008 -0.00136 0.00007 0.00004 -0.00014 174 16 H 1S 0.00456 0.00276 -0.00024 -0.00155 0.00123 175 2S 0.00344 -0.00201 -0.00114 -0.00210 0.00239 176 17 H 1S -0.00728 -0.02954 -0.00244 -0.00242 0.00811 177 2S -0.00673 -0.04305 -0.00102 -0.00166 0.00534 178 18 H 1S 0.08411 -0.00399 -0.00852 0.01671 -0.00994 179 2S 0.07233 0.00223 -0.00501 0.01588 -0.00875 180 19 H 1S 0.01039 0.00732 0.00307 -0.00534 0.00631 181 2S 0.01143 0.01286 0.00157 -0.00514 0.00695 182 20 H 1S -0.00657 -0.01357 0.00034 -0.00257 0.00002 183 2S -0.01571 -0.01524 0.00110 -0.00387 -0.00050 184 21 H 1S 0.00990 -0.00324 -0.00021 0.00086 -0.00008 185 2S 0.00402 -0.00900 -0.00090 0.00150 -0.00030 186 22 H 1S -0.00582 0.00218 0.00457 -0.00287 0.00116 187 2S 0.00375 0.01688 0.00610 -0.00200 -0.00219 188 23 H 1S 0.00939 0.02501 0.00137 -0.00101 -0.00013 189 2S 0.00173 0.02870 0.00250 -0.00204 -0.00037 126 127 128 129 130 126 4XY 0.00042 127 4XZ 0.00009 0.00069 128 4YZ 0.00027 0.00008 0.00065 129 13 C 1S -0.00333 -0.00415 -0.00298 2.05271 130 2S 0.00664 0.00767 0.00598 -0.06212 0.32495 131 2PX 0.00346 0.00322 0.00805 0.00133 0.00225 132 2PY -0.00262 0.00661 -0.00169 -0.00054 -0.00162 133 2PZ 0.00805 0.00047 0.00180 -0.00083 0.00778 134 3S 0.00401 0.00599 0.00436 -0.16068 0.24767 135 3PX -0.00041 0.00116 0.00322 0.00664 -0.02275 136 3PY 0.00005 0.00283 0.00033 -0.00379 0.01624 137 3PZ 0.00232 -0.00064 -0.00095 0.00493 -0.01455 138 4XX -0.00028 -0.00010 -0.00001 -0.01431 -0.00947 139 4YY 0.00009 -0.00031 -0.00002 -0.01700 -0.00307 140 4ZZ -0.00028 0.00010 -0.00044 -0.01611 -0.00535 141 4XY 0.00027 -0.00010 0.00010 0.00088 -0.00123 142 4XZ 0.00003 0.00045 -0.00005 -0.00454 0.00944 143 4YZ 0.00026 0.00003 0.00013 0.00203 -0.00343 144 14 C 1S -0.00099 0.00063 -0.00075 0.01672 -0.03254 145 2S 0.00186 -0.00122 0.00146 -0.03254 0.05577 146 2PX -0.00105 0.00247 0.00231 0.00476 -0.01022 147 2PY 0.00570 -0.00137 0.00453 -0.07796 0.16057 148 2PZ 0.00147 -0.00179 -0.00110 -0.00365 0.00104 149 3S 0.00341 -0.00158 0.00238 -0.00467 0.03449 150 3PX 0.00024 0.00231 0.00190 0.00094 0.00532 151 3PY 0.00201 -0.00038 0.00140 -0.01400 0.04346 152 3PZ 0.00151 -0.00107 -0.00022 -0.00372 0.00943 153 4XX -0.00021 0.00001 -0.00008 0.00249 -0.00552 154 4YY 0.00031 0.00021 0.00023 -0.00695 0.01218 155 4ZZ -0.00018 0.00003 -0.00018 0.00269 -0.00612 156 4XY 0.00009 0.00008 0.00029 0.00015 0.00022 157 4XZ -0.00005 0.00004 -0.00004 0.00058 -0.00150 158 4YZ 0.00023 0.00001 0.00003 0.00017 0.00012 159 15 C 1S 0.00044 0.00005 -0.00001 -0.00340 0.00831 160 2S -0.00070 0.00038 0.00005 0.00823 -0.01880 161 2PX 0.00076 0.00002 0.00161 -0.00831 0.02653 162 2PY -0.00097 0.00024 0.00042 0.01168 -0.02677 163 2PZ 0.00145 0.00003 0.00128 -0.00445 0.01367 164 3S -0.00202 -0.00018 -0.00050 0.00597 -0.02037 165 3PX 0.00098 -0.00004 0.00116 -0.00436 0.01393 166 3PY -0.00099 -0.00026 0.00007 0.00284 -0.01069 167 3PZ 0.00105 -0.00009 0.00136 -0.00411 0.00851 168 4XX -0.00001 -0.00019 -0.00007 0.00055 -0.00122 169 4YY 0.00015 -0.00005 -0.00004 -0.00185 0.00439 170 4ZZ -0.00005 0.00012 0.00014 0.00071 -0.00116 171 4XY -0.00013 0.00004 -0.00005 0.00099 -0.00185 172 4XZ -0.00004 0.00005 0.00000 0.00064 -0.00123 173 4YZ -0.00005 0.00000 -0.00025 0.00075 -0.00144 174 16 H 1S 0.00018 -0.00082 0.00098 -0.00059 0.00017 175 2S 0.00041 -0.00093 0.00075 -0.00092 -0.00025 176 17 H 1S 0.00106 -0.00402 0.00143 0.00158 -0.00349 177 2S 0.00102 -0.00504 0.00279 0.00142 -0.00406 178 18 H 1S 0.00155 -0.00194 -0.00167 0.01210 -0.02453 179 2S 0.00136 -0.00309 -0.00101 0.01361 -0.02471 180 19 H 1S -0.00350 0.00386 -0.00212 -0.06016 0.11225 181 2S -0.00520 0.00175 -0.00394 -0.01304 0.02497 182 20 H 1S -0.00086 0.00030 -0.00058 0.01228 -0.02562 183 2S -0.00038 0.00117 -0.00018 0.01464 -0.02568 184 21 H 1S 0.00059 -0.00022 -0.00041 -0.00849 0.01865 185 2S 0.00079 -0.00062 -0.00057 -0.01195 0.02528 186 22 H 1S 0.00001 0.00707 0.00219 -0.00760 0.01927 187 2S 0.00146 0.00575 0.00327 -0.01117 0.02905 188 23 H 1S 0.00010 0.00069 0.00104 -0.00137 0.00184 189 2S -0.00006 0.00099 0.00117 -0.00228 0.00336 131 132 133 134 135 131 2PX 0.36898 132 2PY -0.00012 0.41333 133 2PZ 0.03329 0.00267 0.39025 134 3S -0.01951 -0.01119 -0.02948 0.25017 135 3PX 0.18143 -0.01271 -0.07529 -0.00526 0.12005 136 3PY -0.01319 0.13843 0.02582 -0.00771 -0.02130 137 3PZ -0.05971 0.00575 0.16798 -0.01272 -0.06582 138 4XX 0.00802 0.00593 -0.00342 -0.00562 0.00525 139 4YY -0.00430 -0.01307 -0.00043 -0.00310 -0.00157 140 4ZZ -0.00687 0.01026 -0.00255 -0.00247 -0.00263 141 4XY 0.00497 0.00022 0.01075 -0.00262 -0.00017 142 4XZ -0.00067 0.00920 -0.00217 0.00814 -0.00040 143 4YZ 0.00949 -0.00199 0.01031 -0.00707 0.00159 144 14 C 1S 0.00482 0.07797 -0.00353 -0.00468 0.00094 145 2S -0.01034 -0.16058 0.00078 0.03452 0.00533 146 2PX 0.11574 0.00836 -0.08835 -0.00795 0.08532 147 2PY -0.00864 -0.31237 0.00016 0.12657 -0.01492 148 2PZ -0.08831 -0.00063 0.08701 0.05762 -0.03724 149 3S -0.00801 -0.12663 0.05745 -0.01750 -0.01591 150 3PX 0.08530 0.01481 -0.03722 -0.01592 0.04727 151 3PY -0.01558 -0.09114 0.01181 0.01401 -0.01989 152 3PZ -0.04782 0.01846 0.07394 0.02529 -0.03344 153 4XX 0.00011 0.00872 -0.00016 -0.00631 -0.00086 154 4YY 0.00107 -0.00580 0.00048 0.01206 -0.00009 155 4ZZ 0.00092 0.00926 -0.00153 -0.00575 0.00114 156 4XY 0.01297 -0.00147 -0.00018 -0.00224 0.00624 157 4XZ 0.00062 0.00312 0.00044 -0.00359 0.00029 158 4YZ 0.00004 0.00019 0.01359 -0.00427 -0.00436 159 15 C 1S 0.00083 -0.01225 0.00586 -0.00302 -0.00672 160 2S -0.00171 0.03291 -0.01500 -0.01978 0.00624 161 2PX -0.00641 -0.03167 0.02710 -0.05044 -0.04994 162 2PY -0.00246 0.03378 -0.00709 -0.09129 -0.00081 163 2PZ 0.02038 -0.01504 -0.00553 -0.01053 0.00964 164 3S -0.03771 0.02420 -0.04543 -0.00893 -0.00721 165 3PX -0.00497 -0.01849 0.03623 -0.03728 -0.03360 166 3PY -0.00159 -0.00562 -0.01117 -0.02368 0.00132 167 3PZ 0.03959 -0.02549 -0.01416 0.01305 0.03093 168 4XX -0.00653 0.00246 0.00489 -0.00039 -0.00408 169 4YY 0.00163 -0.00979 0.00043 0.00673 0.00057 170 4ZZ 0.00388 0.00242 -0.00350 -0.00420 0.00209 171 4XY 0.00107 0.00568 -0.00146 -0.00341 -0.00024 172 4XZ 0.00246 0.00138 -0.00178 -0.00159 0.00231 173 4YZ -0.00232 0.00451 0.00112 -0.00236 -0.00190 174 16 H 1S 0.00194 -0.00229 -0.00063 0.01950 0.00706 175 2S 0.00538 -0.00699 -0.00767 0.02804 0.01621 176 17 H 1S 0.02930 -0.00310 -0.02867 -0.01232 0.01933 177 2S 0.02922 0.00013 -0.02535 -0.01124 0.01783 178 18 H 1S -0.02457 -0.03573 -0.01202 -0.06201 -0.01713 179 2S -0.04786 -0.07137 -0.01048 -0.05923 -0.02899 180 19 H 1S -0.13257 0.13095 -0.18739 0.11510 -0.03238 181 2S -0.12143 0.11802 -0.18079 0.05424 -0.01785 182 20 H 1S 0.01876 0.04292 0.01323 -0.06038 -0.00248 183 2S 0.03390 0.08630 0.03946 -0.06760 -0.00573 184 21 H 1S 0.00143 -0.03521 0.00129 0.05608 0.00085 185 2S 0.01048 -0.06880 0.00303 0.06422 0.00660 186 22 H 1S 0.00237 0.01530 0.03244 0.01772 -0.00664 187 2S -0.00200 0.02101 0.07099 0.02307 -0.01663 188 23 H 1S -0.00286 0.00017 0.00658 0.02054 0.00049 189 2S -0.01503 0.00379 0.01957 0.01844 -0.01194 136 137 138 139 140 136 3PY 0.06238 137 3PZ 0.01398 0.09333 138 4XX -0.00006 -0.00247 0.00092 139 4YY -0.00297 0.00079 -0.00023 0.00114 140 4ZZ 0.00301 0.00047 0.00022 -0.00019 0.00089 141 4XY -0.00038 0.00331 0.00019 0.00000 -0.00032 142 4XZ 0.00261 -0.00110 -0.00007 -0.00048 0.00026 143 4YZ 0.00071 0.00212 -0.00003 0.00014 -0.00011 144 14 C 1S 0.01401 -0.00370 0.00249 -0.00695 0.00269 145 2S -0.04351 0.00936 -0.00553 0.01218 -0.00612 146 2PX 0.01546 -0.04786 0.00009 0.00109 0.00091 147 2PY -0.09114 -0.01864 -0.00873 0.00581 -0.00925 148 2PZ -0.01201 0.07387 -0.00018 0.00052 -0.00157 149 3S -0.01406 0.02529 -0.00630 0.01204 -0.00574 150 3PX 0.01985 -0.03340 -0.00087 -0.00009 0.00114 151 3PY -0.01363 -0.00060 -0.00383 0.00269 -0.00259 152 3PZ 0.00056 0.04480 0.00015 -0.00089 -0.00106 153 4XX 0.00383 0.00016 0.00022 -0.00029 0.00036 154 4YY -0.00269 -0.00090 -0.00029 -0.00016 -0.00028 155 4ZZ 0.00260 -0.00105 0.00036 -0.00028 0.00033 156 4XY -0.00084 -0.00342 0.00031 -0.00013 -0.00028 157 4XZ 0.00186 0.00022 0.00000 0.00023 0.00005 158 4YZ 0.00192 0.00546 -0.00020 0.00009 -0.00003 159 15 C 1S -0.00509 -0.00511 0.00018 -0.00097 -0.00025 160 2S 0.01885 -0.00130 -0.00040 0.00214 0.00079 161 2PX 0.02133 -0.00963 -0.00314 -0.00148 0.00076 162 2PY 0.05080 0.00114 -0.00096 0.00423 0.00076 163 2PZ -0.00761 -0.02947 0.00188 -0.00325 -0.00147 164 3S 0.01228 -0.00387 0.00001 0.00136 0.00111 165 3PX 0.01965 0.00660 -0.00305 0.00078 0.00047 166 3PY 0.00592 -0.00060 0.00037 0.00088 -0.00001 167 3PZ -0.01857 -0.02249 0.00163 -0.00087 -0.00208 168 4XX 0.00039 0.00387 0.00008 0.00005 -0.00004 169 4YY -0.00499 -0.00061 -0.00015 -0.00003 -0.00027 170 4ZZ 0.00247 -0.00267 0.00001 -0.00001 0.00015 171 4XY 0.00201 -0.00151 0.00021 -0.00031 0.00018 172 4XZ 0.00038 -0.00107 0.00001 0.00021 0.00003 173 4YZ 0.00139 0.00022 0.00008 -0.00023 0.00018 174 16 H 1S -0.01409 0.00036 0.00055 0.00013 -0.00009 175 2S -0.02158 -0.00403 0.00080 0.00006 -0.00013 176 17 H 1S -0.00435 -0.03019 0.00081 -0.00014 -0.00072 177 2S -0.00455 -0.02563 0.00164 -0.00012 -0.00169 178 18 H 1S -0.00228 -0.00668 -0.00145 0.00805 -0.00272 179 2S -0.00590 -0.00120 -0.00308 0.00888 -0.00329 180 19 H 1S 0.03917 -0.05969 -0.00193 -0.00405 0.00549 181 2S 0.02562 -0.05144 0.00068 -0.00360 0.00646 182 20 H 1S 0.01991 -0.00276 0.00082 0.00184 0.00080 183 2S 0.03826 0.00231 0.00161 -0.00153 0.00193 184 21 H 1S -0.03258 -0.00071 -0.00029 -0.00127 -0.00082 185 2S -0.04800 -0.00212 -0.00007 -0.00118 -0.00192 186 22 H 1S 0.02871 0.01869 -0.00089 0.00033 -0.00156 187 2S 0.03778 0.03882 -0.00252 0.00077 -0.00124 188 23 H 1S 0.00487 0.01533 -0.00054 -0.00031 0.00070 189 2S 0.00768 0.02316 -0.00055 -0.00064 0.00071 141 142 143 144 145 141 4XY 0.00095 142 4XZ -0.00017 0.00067 143 4YZ 0.00042 -0.00028 0.00117 144 14 C 1S -0.00016 0.00058 -0.00019 2.05271 145 2S -0.00020 -0.00150 -0.00008 -0.06213 0.32497 146 2PX -0.01297 0.00060 -0.00005 0.00132 0.00227 147 2PY -0.00144 -0.00312 0.00024 0.00053 0.00162 148 2PZ 0.00017 0.00042 -0.01358 -0.00083 0.00777 149 3S 0.00227 -0.00358 0.00430 -0.16066 0.24763 150 3PX -0.00623 0.00029 0.00435 0.00664 -0.02275 151 3PY -0.00083 -0.00185 0.00193 0.00378 -0.01619 152 3PZ 0.00341 0.00022 -0.00545 0.00495 -0.01463 153 4XX -0.00031 0.00000 0.00020 -0.01431 -0.00947 154 4YY 0.00013 0.00023 -0.00009 -0.01699 -0.00308 155 4ZZ 0.00028 0.00005 0.00003 -0.01612 -0.00534 156 4XY 0.00043 -0.00005 0.00050 -0.00088 0.00123 157 4XZ 0.00005 0.00004 0.00011 -0.00455 0.00945 158 4YZ 0.00050 -0.00011 0.00081 -0.00203 0.00342 159 15 C 1S 0.00180 -0.00008 0.00116 0.01789 -0.03603 160 2S -0.00376 0.00016 -0.00224 -0.03385 0.06177 161 2PX -0.00179 -0.00173 0.01076 0.05511 -0.11743 162 2PY -0.00592 -0.00002 -0.00219 -0.03912 0.07560 163 2PZ 0.00818 -0.00048 -0.00079 0.04363 -0.08978 164 3S -0.00563 0.00036 -0.00433 -0.00917 0.03349 165 3PX -0.00236 -0.00133 0.00703 0.01229 -0.03506 166 3PY -0.00276 0.00020 -0.00146 -0.00985 0.02577 167 3PZ 0.00456 -0.00042 -0.00175 0.00436 -0.01207 168 4XX 0.00039 -0.00001 -0.00032 -0.00196 0.00316 169 4YY 0.00013 -0.00009 0.00012 0.00152 -0.00337 170 4ZZ -0.00015 -0.00001 0.00047 0.00017 -0.00118 171 4XY 0.00009 0.00005 0.00023 0.00334 -0.00666 172 4XZ -0.00008 0.00004 -0.00001 -0.00414 0.00765 173 4YZ 0.00029 0.00004 0.00003 0.00299 -0.00600 174 16 H 1S 0.00000 0.00035 -0.00131 -0.00759 0.01927 175 2S 0.00028 0.00060 -0.00304 -0.01116 0.02903 176 17 H 1S 0.00062 -0.00133 -0.00077 -0.00137 0.00184 177 2S 0.00141 -0.00151 -0.00146 -0.00228 0.00336 178 18 H 1S 0.00412 -0.00312 0.00350 -0.00849 0.01865 179 2S 0.00216 -0.00474 0.00264 -0.01195 0.02528 180 19 H 1S -0.00786 0.00826 -0.01088 0.01228 -0.02561 181 2S -0.00774 0.00607 -0.01063 0.01464 -0.02567 182 20 H 1S 0.00512 -0.00001 0.00716 -0.06015 0.11224 183 2S 0.00529 0.00049 0.00782 -0.01303 0.02495 184 21 H 1S 0.00167 -0.00027 0.00090 0.01211 -0.02454 185 2S 0.00249 -0.00048 0.00055 0.01361 -0.02472 186 22 H 1S 0.00016 -0.00073 0.00083 -0.00059 0.00017 187 2S 0.00046 -0.00081 0.00265 -0.00092 -0.00024 188 23 H 1S -0.00159 0.00023 0.00150 0.00157 -0.00345 189 2S -0.00181 0.00036 0.00143 0.00141 -0.00403 146 147 148 149 150 146 2PX 0.36895 147 2PY 0.00010 0.41337 148 2PZ 0.03335 -0.00266 0.39021 149 3S -0.01951 0.01126 -0.02945 0.25002 150 3PX 0.18139 0.01275 -0.07517 -0.00533 0.11994 151 3PY 0.01324 0.13841 -0.02575 0.00773 0.02131 152 3PZ -0.05966 -0.00571 0.16786 -0.01274 -0.06572 153 4XX 0.00800 -0.00592 -0.00346 -0.00561 0.00526 154 4YY -0.00425 0.01307 -0.00037 -0.00313 -0.00157 155 4ZZ -0.00691 -0.01026 -0.00258 -0.00245 -0.00264 156 4XY -0.00498 0.00027 -0.01074 0.00261 0.00016 157 4XZ -0.00069 -0.00920 -0.00221 0.00814 -0.00040 158 4YZ -0.00948 -0.00192 -0.01031 0.00706 -0.00159 159 15 C 1S -0.05987 0.03628 -0.04302 0.01165 -0.00738 160 2S 0.12158 -0.07548 0.08350 0.01684 0.03360 161 2PX 0.00736 0.13537 -0.24247 -0.04568 0.07542 162 2PY 0.13799 -0.05097 0.06416 0.10489 0.06149 163 2PZ -0.21163 0.08022 -0.01509 -0.05011 -0.08995 164 3S 0.13100 -0.05014 0.09085 -0.02623 0.02877 165 3PX 0.04985 0.06236 -0.12898 0.00789 0.06577 166 3PY 0.05364 -0.00547 0.02379 0.01885 0.01765 167 3PZ -0.09570 0.03271 0.02881 -0.00663 -0.05090 168 4XX -0.01090 -0.00515 0.00698 0.00430 -0.00751 169 4YY -0.00152 0.01234 -0.00142 -0.00596 -0.00072 170 4ZZ 0.00180 -0.00099 -0.01328 0.00226 0.00471 171 4XY -0.00345 -0.00257 -0.00807 -0.00402 0.00043 172 4XZ 0.00319 -0.00662 0.00046 0.00597 0.00114 173 4YZ -0.00807 -0.00164 -0.00179 -0.00438 -0.00323 174 16 H 1S 0.00229 -0.01534 0.03244 0.01768 -0.00672 175 2S -0.00210 -0.02108 0.07094 0.02298 -0.01673 176 17 H 1S -0.00284 -0.00018 0.00656 0.02057 0.00051 177 2S -0.01501 -0.00380 0.01955 0.01850 -0.01191 178 18 H 1S 0.00149 0.03520 0.00132 0.05610 0.00091 179 2S 0.01062 0.06877 0.00308 0.06423 0.00670 180 19 H 1S 0.01874 -0.04296 0.01315 -0.06040 -0.00249 181 2S 0.03386 -0.08636 0.03929 -0.06761 -0.00572 182 20 H 1S -0.13269 -0.13057 -0.18759 0.11508 -0.03244 183 2S -0.12156 -0.11768 -0.18095 0.05422 -0.01791 184 21 H 1S -0.02452 0.03578 -0.01200 -0.06199 -0.01711 185 2S -0.04775 0.07147 -0.01043 -0.05921 -0.02893 186 22 H 1S 0.00192 0.00229 -0.00059 0.01949 0.00704 187 2S 0.00529 0.00698 -0.00755 0.02801 0.01612 188 23 H 1S 0.02936 0.00309 -0.02864 -0.01227 0.01938 189 2S 0.02937 -0.00014 -0.02535 -0.01118 0.01795 151 152 153 154 155 151 3PY 0.06235 152 3PZ -0.01393 0.09324 153 4XX 0.00007 -0.00248 0.00092 154 4YY 0.00297 0.00080 -0.00023 0.00114 155 4ZZ -0.00301 0.00046 0.00022 -0.00020 0.00089 156 4XY -0.00037 -0.00330 -0.00019 0.00000 0.00032 157 4XZ -0.00260 -0.00112 -0.00007 -0.00048 0.00026 158 4YZ 0.00073 -0.00212 0.00003 -0.00015 0.00011 159 15 C 1S 0.00605 0.00474 -0.00160 0.00117 -0.00024 160 2S -0.00952 0.00617 0.00277 -0.00342 0.00007 161 2PX 0.09240 -0.09979 0.00837 0.00217 -0.00219 162 2PY 0.00959 0.00565 0.00424 -0.01332 0.00189 163 2PZ 0.03207 0.03879 -0.00520 0.00244 0.01018 164 3S -0.00110 0.00205 0.00394 -0.00285 -0.00162 165 3PX 0.05179 -0.06086 0.00569 -0.00026 -0.00269 166 3PY 0.00216 -0.00262 0.00159 -0.00408 -0.00056 167 3PZ -0.00023 0.03337 -0.00483 0.00198 0.00448 168 4XX -0.00330 0.00591 -0.00025 -0.00020 0.00012 169 4YY 0.00312 -0.00082 -0.00024 0.00096 -0.00047 170 4ZZ 0.00133 -0.00632 0.00025 -0.00038 0.00030 171 4XY 0.00007 -0.00233 0.00028 -0.00009 0.00028 172 4XZ -0.00283 -0.00064 -0.00009 -0.00031 0.00010 173 4YZ 0.00034 0.00096 0.00001 0.00002 0.00044 174 16 H 1S -0.02875 0.01865 -0.00090 0.00034 -0.00156 175 2S -0.03784 0.03875 -0.00253 0.00078 -0.00124 176 17 H 1S -0.00489 0.01532 -0.00054 -0.00031 0.00069 177 2S -0.00768 0.02316 -0.00055 -0.00064 0.00071 178 18 H 1S 0.03258 -0.00067 -0.00029 -0.00127 -0.00082 179 2S 0.04801 -0.00208 -0.00007 -0.00118 -0.00193 180 19 H 1S -0.01988 -0.00282 0.00081 0.00187 0.00079 181 2S -0.03822 0.00220 0.00160 -0.00149 0.00191 182 20 H 1S -0.03906 -0.05975 -0.00192 -0.00409 0.00552 183 2S -0.02554 -0.05145 0.00070 -0.00364 0.00648 184 21 H 1S 0.00231 -0.00667 -0.00145 0.00807 -0.00274 185 2S 0.00595 -0.00121 -0.00307 0.00889 -0.00330 186 22 H 1S 0.01406 0.00041 0.00055 0.00013 -0.00008 187 2S 0.02151 -0.00392 0.00080 0.00005 -0.00012 188 23 H 1S 0.00436 -0.03018 0.00081 -0.00014 -0.00072 189 2S 0.00457 -0.02565 0.00164 -0.00013 -0.00169 156 157 158 159 160 156 4XY 0.00095 157 4XZ 0.00017 0.00067 158 4YZ 0.00042 0.00028 0.00117 159 15 C 1S 0.00374 -0.00329 0.00332 2.05498 160 2S -0.00672 0.00636 -0.00627 -0.06133 0.32634 161 2PX 0.00235 -0.00295 0.00858 0.00315 -0.00482 162 2PY 0.00161 0.00725 0.00160 0.00191 0.00376 163 2PZ 0.00839 0.00074 0.00096 0.00214 0.00093 164 3S -0.00854 0.00401 -0.00762 -0.19776 0.29063 165 3PX -0.00001 -0.00054 0.00549 -0.00757 0.01602 166 3PY 0.00026 0.00162 0.00012 -0.00757 -0.00823 167 3PZ 0.00455 0.00042 -0.00162 0.00296 -0.00461 168 4XX 0.00005 0.00004 0.00034 -0.01132 -0.01297 169 4YY -0.00024 -0.00056 -0.00029 -0.01838 0.00158 170 4ZZ 0.00056 0.00018 0.00043 -0.01398 -0.00730 171 4XY 0.00027 -0.00003 0.00026 0.00161 -0.00345 172 4XZ 0.00010 0.00045 -0.00003 -0.00249 0.00560 173 4YZ 0.00010 0.00005 0.00013 -0.00081 0.00154 174 16 H 1S -0.00015 -0.00073 -0.00083 0.00809 -0.01963 175 2S -0.00045 -0.00081 -0.00266 0.01421 -0.02688 176 17 H 1S 0.00159 0.00023 -0.00150 -0.00193 0.00809 177 2S 0.00180 0.00036 -0.00143 -0.00257 0.00828 178 18 H 1S -0.00167 -0.00028 -0.00090 -0.00252 0.00795 179 2S -0.00249 -0.00048 -0.00055 -0.00361 0.01395 180 19 H 1S -0.00512 -0.00003 -0.00716 -0.00753 0.01708 181 2S -0.00529 0.00048 -0.00783 -0.01234 0.02411 182 20 H 1S 0.00785 0.00829 0.01086 0.01338 -0.02791 183 2S 0.00773 0.00609 0.01061 0.01888 -0.03229 184 21 H 1S -0.00410 -0.00313 -0.00348 -0.05969 0.11295 185 2S -0.00214 -0.00474 -0.00261 -0.01311 0.02597 186 22 H 1S 0.00000 0.00035 0.00131 -0.00422 0.01110 187 2S -0.00028 0.00060 0.00304 -0.00628 0.01442 188 23 H 1S -0.00062 -0.00133 0.00077 0.00809 -0.02346 189 2S -0.00142 -0.00150 0.00146 0.01254 -0.02987 161 162 163 164 165 161 2PX 0.35439 162 2PY -0.02302 0.41152 163 2PZ 0.03997 0.00391 0.38402 164 3S 0.01218 -0.00350 -0.02805 0.30043 165 3PX 0.19642 0.01983 -0.03220 0.02125 0.12492 166 3PY -0.00466 0.13003 -0.01761 0.00558 0.00627 167 3PZ -0.04859 -0.01432 0.17018 -0.02576 -0.05277 168 4XX -0.00888 0.00493 -0.00135 -0.01129 -0.00518 169 4YY 0.00427 -0.02195 -0.00256 0.00386 0.00113 170 4ZZ 0.00781 0.01078 0.00472 -0.00678 0.00449 171 4XY 0.00762 0.00003 0.00416 -0.00321 0.00320 172 4XZ -0.00452 0.00528 -0.00114 0.00351 -0.00169 173 4YZ 0.00335 -0.00234 0.01081 0.00061 0.00006 174 16 H 1S -0.02500 -0.00181 -0.02345 -0.03205 -0.01670 175 2S -0.08202 -0.01214 -0.02896 -0.04472 -0.04624 176 17 H 1S -0.00892 0.00397 0.02441 -0.00363 -0.00075 177 2S -0.01196 0.01242 0.03382 0.00095 -0.00616 178 18 H 1S 0.01090 0.00925 -0.00291 0.00541 0.01176 179 2S 0.03439 0.02542 -0.00581 0.01443 0.02820 180 19 H 1S -0.03029 0.01514 -0.01497 0.04154 -0.02561 181 2S -0.06560 0.03050 -0.02982 0.04889 -0.04370 182 20 H 1S 0.03269 -0.00425 0.03215 -0.05772 0.01768 183 2S 0.07740 0.00133 0.06795 -0.05899 0.03767 184 21 H 1S 0.02932 -0.26414 -0.02288 0.11234 0.00496 185 2S 0.00919 -0.24492 -0.02221 0.03321 -0.01111 186 22 H 1S 0.01223 0.01108 0.01097 0.01105 0.00908 187 2S 0.02775 0.02015 0.01342 0.01063 0.02203 188 23 H 1S -0.00303 -0.00512 -0.02614 -0.01620 0.00410 189 2S 0.00774 -0.01026 -0.05904 -0.01437 0.01449 166 167 168 169 170 166 3PY 0.05320 167 3PZ -0.01516 0.09658 168 4XX 0.00166 0.00076 0.00149 169 4YY -0.00652 -0.00039 -0.00052 0.00186 170 4ZZ 0.00329 -0.00006 0.00007 -0.00073 0.00145 171 4XY -0.00012 0.00028 0.00000 -0.00013 0.00035 172 4XZ 0.00145 0.00063 -0.00001 -0.00039 0.00006 173 4YZ -0.00164 0.00357 -0.00014 0.00011 0.00004 174 16 H 1S 0.00583 0.00224 0.00458 -0.00286 0.00115 175 2S -0.00375 0.01697 0.00610 -0.00199 -0.00221 176 17 H 1S -0.00948 0.02494 0.00137 -0.00100 -0.00013 177 2S -0.00183 0.02862 0.00250 -0.00203 -0.00038 178 18 H 1S -0.00990 -0.00328 -0.00021 0.00086 -0.00008 179 2S -0.00401 -0.00909 -0.00090 0.00150 -0.00030 180 19 H 1S 0.00662 -0.01359 0.00034 -0.00257 0.00002 181 2S 0.01576 -0.01523 0.00109 -0.00387 -0.00050 182 20 H 1S -0.01042 0.00729 0.00308 -0.00535 0.00632 183 2S -0.01148 0.01281 0.00158 -0.00516 0.00695 184 21 H 1S -0.08409 -0.00414 -0.00852 0.01671 -0.00993 185 2S -0.07232 0.00209 -0.00500 0.01588 -0.00874 186 22 H 1S -0.00455 0.00282 -0.00024 -0.00155 0.00123 187 2S -0.00340 -0.00194 -0.00114 -0.00211 0.00239 188 23 H 1S 0.00735 -0.02955 -0.00245 -0.00242 0.00811 189 2S 0.00681 -0.04307 -0.00104 -0.00165 0.00535 171 172 173 174 175 171 4XY 0.00042 172 4XZ -0.00009 0.00069 173 4YZ 0.00027 -0.00008 0.00065 174 16 H 1S -0.00002 0.00706 -0.00220 0.21593 175 2S -0.00147 0.00574 -0.00328 0.16994 0.16630 176 17 H 1S -0.00010 0.00069 -0.00105 0.01704 0.03249 177 2S 0.00006 0.00099 -0.00117 0.03051 0.04134 178 18 H 1S -0.00059 -0.00023 0.00041 -0.00723 -0.01152 179 2S -0.00078 -0.00062 0.00057 -0.01829 -0.02512 180 19 H 1S 0.00085 0.00030 0.00057 0.00341 0.00712 181 2S 0.00037 0.00117 0.00017 0.01032 0.01814 182 20 H 1S 0.00349 0.00387 0.00210 -0.00882 -0.02135 183 2S 0.00519 0.00177 0.00392 -0.02288 -0.03822 184 21 H 1S -0.00154 -0.00194 0.00173 -0.01340 -0.01058 185 2S -0.00134 -0.00309 0.00107 -0.00727 -0.00004 186 22 H 1S -0.00019 -0.00082 -0.00098 -0.02780 -0.03452 187 2S -0.00041 -0.00093 -0.00076 -0.03451 -0.04556 188 23 H 1S -0.00105 -0.00401 -0.00145 -0.02500 -0.05357 189 2S -0.00102 -0.00503 -0.00280 -0.05206 -0.06144 176 177 178 179 180 176 17 H 1S 0.21529 177 2S 0.17307 0.15892 178 18 H 1S -0.00897 -0.00567 0.21714 179 2S -0.00497 -0.00227 0.17586 0.16496 180 19 H 1S -0.00034 -0.00119 -0.02289 -0.02757 0.21693 181 2S -0.00359 -0.00327 -0.02724 -0.03410 0.17898 182 20 H 1S -0.00063 -0.00021 -0.00941 -0.02008 -0.02222 183 2S -0.00023 -0.00045 -0.01833 -0.02681 -0.02568 184 21 H 1S -0.00529 -0.01223 0.00159 -0.00152 -0.00941 185 2S -0.01307 -0.01808 -0.00152 -0.00431 -0.02008 186 22 H 1S -0.02500 -0.05204 -0.01340 -0.00728 -0.00882 187 2S -0.05356 -0.06139 -0.01059 -0.00005 -0.02136 188 23 H 1S -0.03157 -0.03521 -0.00529 -0.01305 -0.00062 189 2S -0.03522 -0.03752 -0.01225 -0.01807 -0.00020 181 182 183 184 185 181 2S 0.17163 182 20 H 1S -0.02568 0.21693 183 2S -0.03291 0.17899 0.17165 184 21 H 1S -0.01833 -0.02290 -0.02724 0.21713 185 2S -0.02683 -0.02758 -0.03410 0.17587 0.16496 186 22 H 1S -0.02287 0.00342 0.01033 -0.00724 -0.01830 187 2S -0.03821 0.00712 0.01815 -0.01155 -0.02513 188 23 H 1S -0.00021 -0.00035 -0.00361 -0.00897 -0.00496 189 2S -0.00043 -0.00122 -0.00329 -0.00566 -0.00227 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.16993 0.16626 188 23 H 1S 0.01698 0.03240 0.21529 189 2S 0.03044 0.04126 0.17308 0.15894 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04980 2 2S -0.01427 0.34291 3 2PX 0.00000 0.00000 0.42800 4 2PY 0.00000 0.00000 0.00000 0.29269 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42492 6 3S -0.02762 0.21128 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08853 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 10 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 12 4ZZ -0.00140 -0.00031 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00016 -0.00038 -0.00003 -0.00024 18 2PX 0.00000 -0.00030 -0.00036 -0.00032 -0.00061 19 2PY 0.00000 -0.00018 -0.00015 0.00000 -0.00016 20 2PZ 0.00000 -0.00012 -0.00041 -0.00029 -0.00003 21 3S 0.00006 -0.00089 -0.00264 0.00040 -0.00187 22 3PX 0.00014 -0.00168 -0.00116 -0.00158 -0.00287 23 3PY 0.00007 -0.00102 -0.00013 -0.00078 -0.00017 24 3PZ 0.00002 0.00026 -0.00122 -0.00112 0.00021 25 4XX 0.00000 0.00001 0.00005 0.00000 0.00004 26 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 27 4ZZ 0.00000 0.00002 0.00005 0.00003 0.00003 28 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 29 4XZ 0.00000 0.00001 0.00006 0.00000 0.00005 30 4YZ 0.00000 0.00002 0.00004 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00016 -0.00038 -0.00003 -0.00024 33 2PX 0.00000 -0.00030 -0.00036 -0.00032 -0.00062 34 2PY 0.00000 -0.00018 -0.00014 0.00000 -0.00016 35 2PZ 0.00000 -0.00012 -0.00041 -0.00029 -0.00003 36 3S 0.00006 -0.00090 -0.00264 0.00040 -0.00187 37 3PX 0.00014 -0.00168 -0.00116 -0.00157 -0.00288 38 3PY 0.00007 -0.00102 -0.00012 -0.00079 -0.00016 39 3PZ 0.00002 0.00026 -0.00122 -0.00112 0.00021 40 4XX 0.00000 0.00001 0.00005 0.00000 0.00004 41 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 42 4ZZ 0.00000 0.00002 0.00006 0.00003 0.00003 43 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 44 4XZ 0.00000 0.00001 0.00006 0.00000 0.00005 45 4YZ 0.00000 0.00002 0.00004 0.00000 0.00002 46 4 H 1S -0.00189 0.03334 0.09738 0.00000 0.00387 47 2S -0.00112 0.01681 0.05687 0.00000 0.00316 48 5 H 1S -0.00189 0.03298 0.00486 0.00000 0.09574 49 2S -0.00105 0.01599 0.00407 0.00000 0.05687 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00020 0.00020 0.00017 0.00029 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00020 0.00020 0.00017 0.00029 54 8 O 1S 0.00000 -0.00001 -0.00012 -0.00042 -0.00012 55 2S -0.00001 0.00022 0.00238 0.00831 0.00237 56 2PX -0.00005 0.00252 -0.00015 0.00934 0.00234 57 2PY -0.00022 0.01255 0.01062 0.02335 0.01135 58 2PZ -0.00005 0.00250 0.00214 0.01091 -0.00003 59 3S 0.00084 -0.01440 0.00278 0.00787 0.00308 60 3PX -0.00032 0.00325 -0.00392 0.00863 0.00160 61 3PY -0.00300 0.02929 0.01403 0.01963 0.01547 62 3PZ -0.00029 0.00289 0.00124 0.01199 -0.00396 63 4XX 0.00000 -0.00010 -0.00008 -0.00038 -0.00003 64 4YY -0.00016 0.00279 0.00180 0.00190 0.00188 65 4ZZ 0.00000 -0.00007 0.00002 -0.00017 -0.00009 66 4XY -0.00006 0.00071 0.00006 0.00036 0.00043 67 4XZ -0.00001 0.00011 0.00003 0.00010 0.00001 68 4YZ -0.00007 0.00088 0.00054 0.00075 0.00002 69 9 O 1S 0.00000 -0.00001 -0.00012 -0.00042 -0.00012 70 2S -0.00001 0.00022 0.00238 0.00833 0.00235 71 2PX -0.00005 0.00251 -0.00015 0.00935 0.00232 72 2PY -0.00022 0.01258 0.01064 0.02348 0.01131 73 2PZ -0.00005 0.00248 0.00212 0.01087 -0.00005 74 3S 0.00084 -0.01440 0.00278 0.00789 0.00306 75 3PX -0.00032 0.00325 -0.00392 0.00864 0.00159 76 3PY -0.00300 0.02935 0.01404 0.01977 0.01541 77 3PZ -0.00029 0.00285 0.00122 0.01194 -0.00395 78 4XX 0.00000 -0.00010 -0.00008 -0.00038 -0.00003 79 4YY -0.00016 0.00280 0.00181 0.00191 0.00188 80 4ZZ 0.00000 -0.00007 0.00001 -0.00017 -0.00009 81 4XY -0.00006 0.00072 0.00006 0.00037 0.00043 82 4XZ -0.00001 0.00011 0.00003 0.00010 0.00002 83 4YZ -0.00007 0.00087 0.00054 0.00074 0.00002 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00001 -0.00002 0.00001 -0.00003 90 3PX 0.00000 -0.00004 -0.00005 0.00000 -0.00006 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 92 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00001 -0.00002 0.00001 -0.00003 105 3PX 0.00000 -0.00004 -0.00005 0.00000 -0.00006 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 107 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00001 0.00002 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00001 -0.00001 0.00000 121 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 122 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00001 0.00002 0.00000 0.00000 165 3PX 0.00000 0.00000 0.00001 -0.00001 0.00000 166 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 167 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 -0.00016 -0.00018 -0.00006 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00016 -0.00018 -0.00006 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23348 7 3PX 0.00000 0.06206 8 3PY 0.00000 0.00000 0.02606 9 3PZ 0.00000 0.00000 0.00000 0.06494 10 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 11 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 12 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 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 0.00009 0.00018 0.00001 0.00012 0.00000 17 2S -0.00098 -0.00203 -0.00026 -0.00154 0.00004 18 2PX -0.00291 -0.00095 -0.00174 -0.00360 0.00011 19 2PY -0.00150 -0.00094 -0.00001 -0.00101 -0.00001 20 2PZ -0.00044 -0.00124 -0.00153 0.00036 0.00010 21 3S 0.00150 -0.00468 0.00071 -0.00045 0.00003 22 3PX -0.00489 -0.00074 -0.00142 -0.00619 0.00036 23 3PY -0.00287 -0.00046 -0.00035 -0.00134 0.00003 24 3PZ 0.00277 -0.00116 -0.00109 0.00047 0.00020 25 4XX -0.00004 -0.00001 -0.00017 0.00044 -0.00001 26 4YY -0.00010 -0.00015 0.00003 -0.00013 0.00000 27 4ZZ 0.00015 0.00042 0.00009 -0.00008 0.00001 28 4XY 0.00005 0.00005 -0.00007 0.00002 0.00000 29 4XZ -0.00005 0.00006 -0.00006 -0.00001 0.00001 30 4YZ 0.00008 0.00006 -0.00006 0.00004 0.00000 31 3 C 1S 0.00009 0.00018 0.00001 0.00012 0.00000 32 2S -0.00099 -0.00204 -0.00026 -0.00154 0.00004 33 2PX -0.00291 -0.00095 -0.00173 -0.00361 0.00011 34 2PY -0.00149 -0.00093 -0.00001 -0.00101 -0.00001 35 2PZ -0.00045 -0.00124 -0.00153 0.00036 0.00010 36 3S 0.00149 -0.00468 0.00071 -0.00045 0.00003 37 3PX -0.00488 -0.00073 -0.00140 -0.00620 0.00036 38 3PY -0.00286 -0.00046 -0.00036 -0.00134 0.00003 39 3PZ 0.00277 -0.00117 -0.00109 0.00048 0.00020 40 4XX -0.00004 -0.00001 -0.00017 0.00044 -0.00001 41 4YY -0.00010 -0.00015 0.00003 -0.00013 0.00000 42 4ZZ 0.00015 0.00042 0.00009 -0.00008 0.00001 43 4XY 0.00005 0.00005 -0.00007 0.00002 0.00000 44 4XZ -0.00005 0.00006 -0.00006 -0.00001 0.00001 45 4YZ 0.00008 0.00006 -0.00006 0.00004 0.00000 46 4 H 1S 0.03985 0.04871 0.00000 0.00027 0.00896 47 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 48 5 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 49 2S 0.03017 0.00183 0.00000 0.02578 -0.00569 50 6 H 1S 0.00014 0.00015 0.00019 0.00008 0.00000 51 2S 0.00131 0.00123 0.00115 0.00056 0.00001 52 7 H 1S 0.00014 0.00015 0.00018 0.00008 0.00000 53 2S 0.00131 0.00123 0.00115 0.00057 0.00001 54 8 O 1S 0.00106 0.00013 -0.00015 0.00011 0.00001 55 2S -0.01601 -0.00145 0.00067 -0.00118 -0.00028 56 2PX 0.00166 0.00017 0.00390 0.00263 0.00005 57 2PY 0.00999 0.00431 0.00084 0.00440 0.00007 58 2PZ 0.00124 0.00177 0.00528 0.00253 0.00032 59 3S -0.06226 -0.00434 -0.00311 -0.00504 -0.00146 60 3PX 0.00174 0.00061 0.00455 0.00431 -0.00114 61 3PY 0.02198 0.00668 -0.00009 0.00682 0.00041 62 3PZ -0.00041 0.00233 0.00761 0.00834 0.00138 63 4XX 0.00031 -0.00032 -0.00014 -0.00005 0.00003 64 4YY 0.00289 0.00087 0.00032 0.00093 -0.00001 65 4ZZ 0.00029 0.00001 0.00018 -0.00026 -0.00004 66 4XY 0.00025 0.00017 0.00004 0.00013 0.00000 67 4XZ 0.00002 0.00007 -0.00001 0.00005 0.00000 68 4YZ 0.00030 0.00012 0.00005 0.00021 0.00000 69 9 O 1S 0.00106 0.00013 -0.00015 0.00011 0.00001 70 2S -0.01601 -0.00145 0.00067 -0.00118 -0.00028 71 2PX 0.00166 0.00018 0.00391 0.00262 0.00005 72 2PY 0.01001 0.00431 0.00086 0.00438 0.00007 73 2PZ 0.00123 0.00176 0.00527 0.00256 0.00031 74 3S -0.06227 -0.00434 -0.00313 -0.00502 -0.00147 75 3PX 0.00174 0.00062 0.00457 0.00429 -0.00113 76 3PY 0.02201 0.00669 -0.00008 0.00680 0.00042 77 3PZ -0.00042 0.00232 0.00758 0.00841 0.00137 78 4XX 0.00031 -0.00032 -0.00014 -0.00005 0.00003 79 4YY 0.00289 0.00088 0.00032 0.00092 -0.00001 80 4ZZ 0.00029 0.00000 0.00018 -0.00026 -0.00004 81 4XY 0.00025 0.00017 0.00004 0.00013 0.00000 82 4XZ 0.00002 0.00007 -0.00001 0.00005 0.00000 83 4YZ 0.00030 0.00012 0.00005 0.00021 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00002 0.00000 -0.00001 0.00000 86 2PX -0.00006 0.00014 0.00003 -0.00013 0.00000 87 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 88 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 3S -0.00008 0.00016 0.00001 -0.00013 0.00001 90 3PX -0.00026 0.00044 -0.00001 -0.00058 0.00000 91 3PY 0.00001 0.00013 -0.00001 0.00006 0.00000 92 3PZ -0.00001 0.00005 0.00002 -0.00007 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00002 0.00000 -0.00001 0.00000 101 2PX -0.00006 0.00014 0.00003 -0.00013 0.00000 102 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 103 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 3S -0.00008 0.00016 0.00001 -0.00013 0.00001 105 3PX -0.00026 0.00044 -0.00001 -0.00058 0.00000 106 3PY 0.00001 0.00013 -0.00001 0.00006 0.00000 107 3PZ -0.00001 0.00005 0.00002 -0.00007 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00002 0.00000 0.00000 0.00001 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00009 0.00002 -0.00005 0.00002 -0.00001 120 3PX 0.00016 -0.00008 -0.00006 0.00004 -0.00001 121 3PY 0.00004 -0.00005 0.00000 0.00002 -0.00001 122 3PZ -0.00002 -0.00002 0.00000 0.00010 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00001 0.00000 0.00000 0.00000 0.00000 135 3PX -0.00004 -0.00003 0.00000 -0.00005 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00001 0.00000 0.00000 0.00000 0.00000 150 3PX -0.00004 -0.00003 0.00000 -0.00005 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00002 0.00000 0.00000 0.00001 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00009 0.00002 -0.00005 0.00002 -0.00001 165 3PX 0.00016 -0.00008 -0.00006 0.00004 -0.00001 166 3PY 0.00004 -0.00005 0.00000 0.00002 -0.00001 167 3PZ -0.00002 -0.00002 0.00000 0.00010 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00011 0.00017 0.00009 -0.00022 0.00000 175 2S -0.00101 0.00046 0.00062 0.00006 0.00004 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00002 -0.00002 -0.00001 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 186 22 H 1S -0.00011 0.00017 0.00009 -0.00022 0.00000 187 2S -0.00101 0.00046 0.00062 0.00007 0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 -0.00002 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00343 12 4ZZ -0.00046 0.00350 13 4XY 0.00000 0.00000 0.00248 14 4XZ 0.00000 0.00000 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00001 0.00002 0.00001 0.00000 18 2PX -0.00006 0.00007 0.00000 0.00009 0.00004 19 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 2PZ -0.00004 0.00003 0.00004 0.00004 -0.00001 21 3S -0.00023 0.00025 0.00002 -0.00010 0.00000 22 3PX -0.00041 0.00021 -0.00009 0.00005 0.00002 23 3PY 0.00006 -0.00012 -0.00004 0.00002 -0.00005 24 3PZ -0.00032 0.00017 -0.00003 0.00001 -0.00004 25 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 -0.00001 0.00001 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00001 0.00002 0.00001 0.00000 33 2PX -0.00006 0.00007 0.00000 0.00009 0.00004 34 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 2PZ -0.00004 0.00003 0.00004 0.00004 -0.00001 36 3S -0.00023 0.00025 0.00002 -0.00010 0.00000 37 3PX -0.00041 0.00021 -0.00009 0.00005 0.00002 38 3PY 0.00006 -0.00012 -0.00004 0.00002 -0.00005 39 3PZ -0.00032 0.00017 -0.00003 0.00001 -0.00004 40 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00001 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 47 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 48 5 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 49 2S -0.00314 0.01031 0.00000 0.00010 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 54 8 O 1S -0.00008 0.00001 -0.00004 -0.00001 -0.00005 55 2S 0.00198 -0.00022 0.00093 0.00019 0.00114 56 2PX 0.00137 0.00030 -0.00007 -0.00001 0.00132 57 2PY -0.00048 0.00008 0.00224 0.00100 0.00250 58 2PZ 0.00163 0.00002 0.00136 -0.00001 -0.00012 59 3S 0.00616 -0.00165 0.00069 0.00008 0.00088 60 3PX 0.00172 0.00132 0.00056 0.00004 0.00085 61 3PY -0.00080 0.00023 0.00092 0.00064 0.00103 62 3PZ 0.00233 -0.00139 0.00087 0.00003 0.00059 63 4XX -0.00010 -0.00003 0.00000 0.00000 -0.00006 64 4YY -0.00006 0.00002 0.00014 0.00015 0.00018 65 4ZZ -0.00008 0.00003 -0.00005 0.00000 0.00000 66 4XY 0.00009 0.00000 0.00000 0.00000 0.00007 67 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00010 0.00000 0.00010 0.00000 0.00000 69 9 O 1S -0.00008 0.00001 -0.00004 -0.00001 -0.00005 70 2S 0.00199 -0.00022 0.00093 0.00019 0.00113 71 2PX 0.00137 0.00029 -0.00007 -0.00001 0.00131 72 2PY -0.00047 0.00008 0.00225 0.00099 0.00250 73 2PZ 0.00163 0.00003 0.00135 -0.00001 -0.00012 74 3S 0.00618 -0.00165 0.00069 0.00007 0.00087 75 3PX 0.00172 0.00131 0.00056 0.00004 0.00085 76 3PY -0.00079 0.00021 0.00093 0.00063 0.00103 77 3PZ 0.00233 -0.00138 0.00087 0.00003 0.00060 78 4XX -0.00010 -0.00003 0.00000 0.00000 -0.00006 79 4YY -0.00005 0.00002 0.00014 0.00015 0.00018 80 4ZZ -0.00008 0.00003 -0.00005 0.00000 0.00000 81 4XY 0.00009 0.00000 0.00000 0.00000 0.00007 82 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00010 0.00000 0.00010 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00002 -0.00005 0.00002 0.00001 0.00002 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 -0.00004 0.00002 0.00001 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05255 17 2S -0.01388 0.33286 18 2PX 0.00000 0.00000 0.34619 19 2PY 0.00000 0.00000 0.00000 0.43072 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37877 21 3S -0.03171 0.22138 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09508 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07005 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09294 25 4XX -0.00093 -0.00929 0.00000 0.00000 0.00000 26 4YY -0.00136 -0.00071 0.00000 0.00000 0.00000 27 4ZZ -0.00124 -0.00292 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 -0.00065 0.00000 -0.00287 0.00000 32 2S -0.00065 0.01384 0.00000 0.04299 -0.00001 33 2PX 0.00000 0.00000 0.01640 0.00000 0.00000 34 2PY -0.00286 0.04296 0.00000 0.10300 0.00001 35 2PZ 0.00000 0.00001 0.00000 -0.00001 0.01211 36 3S 0.00011 0.00956 0.00000 0.03206 -0.00002 37 3PX 0.00000 0.00000 0.02166 0.00000 0.00000 38 3PY -0.00013 0.01034 0.00000 0.01885 0.00001 39 3PZ 0.00000 0.00001 0.00000 -0.00002 0.01874 40 4XX 0.00000 -0.00061 0.00000 -0.00167 0.00000 41 4YY -0.00027 0.00367 0.00000 0.00314 0.00000 42 4ZZ 0.00000 -0.00064 0.00000 -0.00128 0.00000 43 4XY 0.00000 0.00000 0.00205 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 0.00234 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00068 0.00002 0.00003 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00009 -0.00002 -0.00001 0.00051 50 6 H 1S -0.00236 0.03822 0.00578 0.03859 0.05485 51 2S -0.00192 0.02241 0.00245 0.02225 0.03131 52 7 H 1S 0.00000 -0.00020 -0.00001 -0.00045 0.00000 53 2S 0.00024 -0.00382 -0.00027 -0.00595 -0.00031 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 56 2PX 0.00000 -0.00005 0.00010 -0.00012 -0.00007 57 2PY 0.00000 -0.00016 -0.00010 -0.00034 -0.00004 58 2PZ 0.00000 0.00000 -0.00008 -0.00014 0.00002 59 3S -0.00001 -0.00015 -0.00043 0.00138 -0.00129 60 3PX 0.00004 -0.00104 0.00070 -0.00111 -0.00130 61 3PY 0.00011 -0.00329 -0.00123 -0.00347 -0.00068 62 3PZ -0.00001 0.00015 -0.00130 -0.00195 -0.00025 63 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 64 4YY 0.00000 -0.00003 -0.00001 -0.00005 0.00001 65 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 66 4XY 0.00000 0.00002 0.00002 0.00012 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 68 4YZ 0.00000 0.00002 0.00002 0.00007 0.00000 69 9 O 1S 0.00000 -0.00006 -0.00048 -0.00006 -0.00028 70 2S -0.00002 0.00104 0.00849 0.00170 0.00516 71 2PX -0.00024 0.01219 0.01591 0.00659 0.01964 72 2PY -0.00005 0.00218 0.00600 -0.00067 0.00300 73 2PZ -0.00011 0.00478 0.01887 0.00317 0.00254 74 3S 0.00061 -0.00735 0.01469 -0.00371 0.00746 75 3PX -0.00226 0.02341 0.01031 0.00753 0.02078 76 3PY -0.00071 0.00624 0.00939 -0.00375 0.00480 77 3PZ -0.00096 0.00743 0.01890 0.00398 -0.00207 78 4XX -0.00009 0.00127 -0.00098 0.00103 0.00161 79 4YY -0.00001 0.00012 0.00061 0.00000 0.00028 80 4ZZ -0.00001 0.00009 0.00030 0.00043 -0.00046 81 4XY -0.00008 0.00087 0.00084 0.00020 0.00115 82 4XZ -0.00015 0.00131 0.00071 0.00034 -0.00008 83 4YZ -0.00004 0.00036 0.00123 0.00018 0.00005 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00007 -0.00023 -0.00005 -0.00031 90 3PX 0.00000 0.00001 0.00009 -0.00002 0.00010 91 3PY 0.00000 0.00001 -0.00007 0.00001 -0.00016 92 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00029 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 101 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00002 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 104 3S 0.00000 -0.00015 -0.00017 0.00000 -0.00002 105 3PX 0.00002 -0.00016 -0.00018 -0.00001 0.00018 106 3PY 0.00000 0.00000 0.00001 0.00003 0.00002 107 3PZ 0.00002 -0.00035 -0.00008 0.00000 -0.00038 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00008 0.00003 -0.00002 0.00008 116 2PX 0.00000 0.00013 0.00205 0.00020 0.00112 117 2PY 0.00000 0.00001 0.00028 -0.00001 0.00010 118 2PZ 0.00000 0.00005 0.00072 0.00004 0.00022 119 3S 0.00004 0.00014 0.00062 0.00007 0.00129 120 3PX 0.00004 -0.00038 0.00777 0.00086 0.00549 121 3PY -0.00002 0.00039 0.00086 -0.00007 0.00059 122 3PZ -0.00005 0.00064 0.00476 0.00059 0.00007 123 4XX 0.00000 0.00003 0.00009 0.00003 0.00004 124 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00003 0.00000 0.00001 127 4XZ 0.00000 0.00002 0.00009 0.00002 0.00001 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 131 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 -0.00029 0.00029 0.00000 -0.00001 135 3PX 0.00006 -0.00144 -0.00170 -0.00001 -0.00008 136 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 137 3PZ 0.00000 -0.00004 -0.00016 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00003 -0.00037 0.00001 -0.00002 150 3PX 0.00002 -0.00038 -0.00238 0.00019 -0.00018 151 3PY 0.00000 -0.00004 -0.00037 -0.00001 -0.00002 152 3PZ 0.00000 -0.00003 -0.00012 0.00002 0.00015 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 162 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 -0.00008 0.00018 -0.00011 0.00003 165 3PX 0.00001 -0.00017 -0.00033 -0.00054 -0.00033 166 3PY 0.00000 -0.00005 0.00062 -0.00002 0.00023 167 3PZ 0.00000 -0.00007 0.00000 -0.00031 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00002 -0.00001 0.00004 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00005 0.00000 0.00007 178 18 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 179 2S 0.00001 -0.00009 -0.00062 -0.00045 -0.00017 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00009 0.00001 -0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00001 0.00001 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 187 2S 0.00001 -0.00017 -0.00012 -0.00003 -0.00126 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.30258 22 3PX 0.00000 0.10752 23 3PY 0.00000 0.00000 0.05312 24 3PZ 0.00000 0.00000 0.00000 0.09319 25 4XX -0.00700 0.00000 0.00000 0.00000 0.00284 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00027 27 4ZZ -0.00198 0.00000 0.00000 0.00000 -0.00019 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 0.00011 0.00000 -0.00013 0.00000 0.00000 32 2S 0.00956 0.00000 0.01041 -0.00001 -0.00062 33 2PX 0.00000 0.02166 0.00000 0.00000 0.00000 34 2PY 0.03200 0.00000 0.01886 0.00002 -0.00167 35 2PZ 0.00002 0.00000 -0.00001 0.01872 0.00000 36 3S -0.01174 0.00000 -0.00769 -0.00003 -0.00101 37 3PX 0.00000 0.02494 0.00000 0.00000 0.00000 38 3PY -0.00780 0.00000 0.00238 0.00001 -0.00166 39 3PZ 0.00003 0.00000 -0.00001 0.02710 0.00000 40 4XX -0.00101 0.00000 -0.00166 0.00000 0.00004 41 4YY 0.00361 0.00000 0.00143 0.00000 -0.00005 42 4ZZ -0.00207 0.00000 -0.00096 0.00000 0.00000 43 4XY 0.00000 0.00113 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 0.00113 0.00000 46 4 H 1S 0.00006 0.00030 0.00000 0.00004 0.00000 47 2S -0.00032 0.00313 0.00032 -0.00041 -0.00009 48 5 H 1S 0.00021 0.00010 -0.00008 0.00018 0.00000 49 2S 0.00239 -0.00042 -0.00054 0.00258 0.00009 50 6 H 1S 0.05282 0.00176 0.01255 0.02524 -0.00145 51 2S 0.03770 -0.00039 0.01033 0.02356 -0.00256 52 7 H 1S -0.00418 0.00003 -0.00396 -0.00012 0.00000 53 2S -0.01561 -0.00006 -0.00811 0.00007 0.00023 54 8 O 1S -0.00011 0.00000 -0.00014 0.00000 0.00000 55 2S 0.00175 -0.00001 0.00149 0.00019 0.00000 56 2PX -0.00098 0.00024 0.00014 -0.00032 0.00000 57 2PY -0.00391 0.00057 -0.00411 0.00089 0.00000 58 2PZ 0.00032 -0.00091 -0.00146 -0.00037 0.00000 59 3S 0.01002 0.00118 0.01201 -0.00278 -0.00009 60 3PX -0.00459 -0.00122 0.00131 -0.00172 -0.00002 61 3PY -0.01562 0.00189 -0.00974 0.00219 -0.00010 62 3PZ 0.00201 -0.00340 -0.00486 -0.00290 0.00004 63 4XX 0.00008 -0.00011 -0.00029 0.00020 0.00000 64 4YY -0.00056 -0.00001 -0.00055 0.00016 0.00000 65 4ZZ -0.00011 0.00004 -0.00014 -0.00003 0.00000 66 4XY -0.00004 0.00001 0.00009 -0.00001 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00002 0.00002 0.00002 0.00000 0.00000 69 9 O 1S 0.00128 0.00011 -0.00024 0.00040 -0.00006 70 2S -0.01941 -0.00292 0.00272 -0.00507 0.00138 71 2PX 0.00361 0.00059 0.00087 0.00354 -0.00096 72 2PY 0.00273 -0.00034 0.00416 0.00003 0.00096 73 2PZ 0.00548 0.00691 0.00110 -0.00136 0.00397 74 3S -0.06780 -0.00103 0.00116 -0.01269 0.00244 75 3PX 0.00144 -0.00163 0.00035 0.00189 -0.00195 76 3PY 0.00723 -0.00035 0.01064 0.00017 0.00146 77 3PZ 0.01221 0.00729 0.00218 -0.00723 0.00628 78 4XX 0.00210 -0.00128 0.00059 0.00141 -0.00007 79 4YY 0.00064 0.00000 -0.00021 0.00012 0.00010 80 4ZZ 0.00073 0.00114 0.00015 -0.00059 -0.00001 81 4XY 0.00019 0.00001 0.00021 0.00007 -0.00005 82 4XZ 0.00037 0.00001 0.00003 0.00008 0.00003 83 4YZ 0.00012 0.00021 0.00012 0.00001 0.00016 84 10 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 85 2S -0.00017 -0.00011 -0.00002 -0.00033 0.00000 86 2PX 0.00000 0.00007 -0.00009 0.00003 0.00000 87 2PY -0.00002 -0.00012 0.00002 -0.00001 0.00000 88 2PZ -0.00038 -0.00016 -0.00014 -0.00046 0.00000 89 3S -0.00190 -0.00154 -0.00028 -0.00262 -0.00001 90 3PX 0.00017 0.00026 -0.00044 0.00062 0.00000 91 3PY -0.00011 -0.00060 0.00001 -0.00038 0.00000 92 3PZ -0.00170 -0.00095 -0.00014 -0.00168 0.00000 93 4XX 0.00001 0.00001 0.00000 0.00002 0.00000 94 4YY 0.00000 -0.00001 0.00001 -0.00001 0.00000 95 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 98 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 99 11 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 100 2S -0.00003 -0.00065 -0.00002 -0.00040 0.00000 101 2PX -0.00003 -0.00038 -0.00001 -0.00034 0.00000 102 2PY -0.00001 0.00000 -0.00002 0.00000 0.00000 103 2PZ 0.00044 -0.00139 -0.00005 -0.00007 0.00000 104 3S 0.00071 -0.00065 -0.00007 0.00098 0.00004 105 3PX -0.00008 -0.00045 -0.00004 -0.00007 0.00004 106 3PY 0.00000 0.00004 -0.00002 0.00005 0.00000 107 3PZ 0.00096 -0.00202 -0.00009 0.00026 -0.00011 108 4XX 0.00000 -0.00002 0.00000 -0.00006 0.00000 109 4YY -0.00002 -0.00004 0.00000 -0.00006 0.00000 110 4ZZ 0.00004 0.00017 0.00000 0.00016 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00002 0.00009 0.00000 0.00014 0.00000 113 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 114 12 C 1S 0.00016 0.00003 0.00000 0.00004 0.00000 115 2S -0.00065 -0.00040 -0.00033 0.00025 0.00003 116 2PX 0.00235 0.00813 0.00105 0.00633 0.00012 117 2PY 0.00090 0.00149 0.00026 0.00056 0.00002 118 2PZ -0.00066 0.00514 0.00060 0.00003 0.00006 119 3S 0.00127 0.00342 0.00015 0.00207 0.00056 120 3PX 0.00243 0.01259 0.00213 0.01153 0.00070 121 3PY 0.00172 0.00220 -0.00001 0.00088 0.00021 122 3PZ 0.00107 0.01183 0.00151 -0.00216 0.00049 123 4XX 0.00037 0.00046 0.00013 0.00026 -0.00001 124 4YY -0.00017 -0.00022 0.00000 -0.00007 0.00000 125 4ZZ -0.00001 0.00002 -0.00004 -0.00001 0.00000 126 4XY 0.00003 0.00005 0.00000 0.00005 0.00000 127 4XZ 0.00009 0.00022 0.00006 0.00001 0.00000 128 4YZ 0.00000 0.00004 0.00000 0.00000 0.00000 129 13 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 130 2S -0.00022 -0.00065 0.00000 -0.00006 0.00000 131 2PX -0.00141 -0.00046 -0.00001 -0.00019 0.00001 132 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 2PZ -0.00006 0.00001 0.00000 -0.00011 0.00000 134 3S -0.00023 0.00033 0.00000 0.00006 -0.00004 135 3PX -0.00790 -0.00260 -0.00002 -0.00045 0.00027 136 3PY 0.00001 0.00001 -0.00005 0.00000 0.00000 137 3PZ -0.00039 -0.00020 0.00000 0.00051 0.00003 138 4XX 0.00005 0.00034 0.00000 0.00003 0.00000 139 4YY -0.00002 -0.00007 0.00000 0.00000 0.00000 140 4ZZ 0.00000 -0.00009 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00005 -0.00017 -0.00002 0.00000 0.00000 146 2PX -0.00055 -0.00188 0.00051 -0.00014 0.00000 147 2PY -0.00007 -0.00021 0.00001 -0.00002 0.00000 148 2PZ -0.00003 -0.00012 0.00004 0.00020 0.00000 149 3S -0.00076 -0.00190 -0.00002 -0.00020 -0.00001 150 3PX -0.00414 -0.00955 0.00281 -0.00096 -0.00001 151 3PY -0.00081 -0.00164 0.00000 -0.00013 -0.00001 152 3PZ -0.00022 -0.00060 0.00017 0.00122 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 160 2S -0.00020 -0.00046 0.00003 -0.00022 0.00000 161 2PX -0.00015 -0.00029 -0.00009 -0.00033 0.00000 162 2PY -0.00051 -0.00024 -0.00035 -0.00015 0.00000 163 2PZ 0.00013 -0.00025 0.00017 0.00000 0.00000 164 3S -0.00008 0.00010 -0.00080 0.00042 0.00001 165 3PX -0.00064 -0.00161 0.00021 -0.00176 -0.00002 166 3PY -0.00001 0.00159 -0.00060 0.00093 0.00002 167 3PZ 0.00038 -0.00078 -0.00008 -0.00006 -0.00001 168 4XX 0.00004 0.00010 -0.00008 0.00007 0.00000 169 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 170 4ZZ -0.00002 -0.00004 0.00001 -0.00002 0.00000 171 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 172 4XZ 0.00001 0.00001 -0.00001 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00002 -0.00004 0.00001 0.00000 175 2S 0.00028 0.00011 0.00013 0.00001 0.00000 176 17 H 1S 0.00000 0.00004 0.00000 0.00002 0.00000 177 2S 0.00004 0.00100 0.00008 0.00076 0.00000 178 18 H 1S -0.00055 -0.00060 0.00020 -0.00018 0.00000 179 2S -0.00323 -0.00284 0.00072 -0.00111 -0.00002 180 19 H 1S 0.00001 0.00001 0.00000 -0.00002 0.00000 181 2S 0.00027 0.00048 0.00001 -0.00021 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00007 -0.00003 -0.00001 0.00004 0.00000 184 21 H 1S 0.00001 -0.00001 0.00003 0.00000 0.00000 185 2S 0.00040 0.00008 0.00045 0.00007 0.00000 186 22 H 1S -0.00007 -0.00022 -0.00006 -0.00067 0.00000 187 2S -0.00144 -0.00105 -0.00020 -0.00525 -0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00012 0.00003 0.00003 0.00015 0.00000 26 27 28 29 30 26 4YY 0.00124 27 4ZZ -0.00008 0.00166 28 4XY 0.00000 0.00000 0.00146 29 4XZ 0.00000 0.00000 0.00000 0.00147 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 31 3 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 32 2S 0.00367 -0.00064 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00205 0.00000 0.00000 34 2PY 0.00315 -0.00128 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00234 36 3S 0.00360 -0.00207 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00113 0.00000 0.00000 38 3PY 0.00143 -0.00096 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 40 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00005 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00005 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 -0.00018 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00016 -0.00001 -0.00003 0.00001 50 6 H 1S -0.00033 0.00234 0.00041 0.00023 0.00377 51 2S -0.00043 0.00314 0.00010 0.00003 0.00064 52 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 53 2S -0.00027 0.00027 0.00001 0.00001 0.00022 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 57 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 58 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 59 3S 0.00013 0.00004 0.00003 -0.00003 0.00000 60 3PX 0.00012 0.00008 0.00007 0.00000 0.00007 61 3PY 0.00036 0.00002 0.00013 -0.00004 0.00009 62 3PZ 0.00004 -0.00004 0.00004 0.00000 -0.00001 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00005 -0.00008 -0.00003 70 2S -0.00019 0.00007 0.00089 0.00157 0.00055 71 2PX -0.00048 0.00158 0.00038 0.00289 0.00116 72 2PY 0.00017 0.00023 0.00025 0.00115 0.00017 73 2PZ -0.00031 -0.00055 0.00124 0.00027 -0.00003 74 3S -0.00008 -0.00012 0.00095 0.00101 0.00085 75 3PX -0.00143 0.00391 0.00001 0.00088 0.00070 76 3PY -0.00054 0.00045 0.00071 0.00076 0.00045 77 3PZ -0.00099 -0.00197 0.00073 -0.00001 0.00002 78 4XX -0.00001 0.00008 0.00004 0.00005 -0.00001 79 4YY -0.00004 0.00002 0.00002 0.00009 0.00001 80 4ZZ 0.00001 -0.00001 0.00000 -0.00002 -0.00001 81 4XY 0.00001 0.00004 0.00000 0.00013 -0.00003 82 4XZ -0.00003 -0.00001 0.00003 0.00005 0.00000 83 4YZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00002 0.00000 -0.00001 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ -0.00001 0.00002 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00002 0.00001 0.00000 0.00002 0.00000 105 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 107 3PZ 0.00000 0.00015 0.00000 0.00002 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00001 0.00002 0.00001 116 2PX -0.00001 -0.00003 0.00002 0.00007 0.00001 117 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 118 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 119 3S -0.00011 -0.00023 -0.00001 0.00006 0.00000 120 3PX -0.00015 -0.00026 0.00006 0.00018 0.00007 121 3PY -0.00003 -0.00012 0.00004 0.00002 0.00001 122 3PZ -0.00009 -0.00012 0.00003 0.00001 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 0.00001 0.00000 0.00000 0.00000 135 3PX -0.00003 -0.00001 0.00000 0.00002 0.00000 136 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00001 0.00000 0.00000 0.00000 150 3PX -0.00001 0.00003 -0.00001 -0.00001 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00001 -0.00001 0.00001 0.00000 0.00001 165 3PX 0.00000 0.00001 0.00007 -0.00002 0.00005 166 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 167 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00011 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05255 32 2S -0.01389 0.33290 33 2PX 0.00000 0.00000 0.34623 34 2PY 0.00000 0.00000 0.00000 0.43068 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37885 36 3S -0.03169 0.22127 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09508 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07003 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09299 40 4XX -0.00093 -0.00929 0.00000 0.00000 0.00000 41 4YY -0.00136 -0.00073 0.00000 0.00000 0.00000 42 4ZZ -0.00124 -0.00291 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00068 0.00002 0.00003 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00009 -0.00002 -0.00002 0.00051 50 6 H 1S 0.00000 -0.00020 -0.00001 -0.00045 0.00000 51 2S 0.00024 -0.00382 -0.00027 -0.00595 -0.00030 52 7 H 1S -0.00236 0.03823 0.00584 0.03848 0.05492 53 2S -0.00192 0.02241 0.00248 0.02219 0.03134 54 8 O 1S 0.00000 -0.00006 -0.00048 -0.00006 -0.00028 55 2S -0.00002 0.00105 0.00849 0.00172 0.00516 56 2PX -0.00025 0.01219 0.01588 0.00663 0.01963 57 2PY -0.00005 0.00219 0.00604 -0.00067 0.00302 58 2PZ -0.00011 0.00478 0.01887 0.00319 0.00253 59 3S 0.00061 -0.00733 0.01468 -0.00372 0.00746 60 3PX -0.00226 0.02342 0.01026 0.00758 0.02074 61 3PY -0.00071 0.00628 0.00945 -0.00376 0.00483 62 3PZ -0.00096 0.00741 0.01888 0.00400 -0.00208 63 4XX -0.00009 0.00127 -0.00098 0.00104 0.00161 64 4YY -0.00001 0.00013 0.00062 0.00000 0.00029 65 4ZZ -0.00001 0.00009 0.00030 0.00043 -0.00046 66 4XY -0.00008 0.00088 0.00084 0.00020 0.00115 67 4XZ -0.00015 0.00130 0.00070 0.00034 -0.00009 68 4YZ -0.00004 0.00036 0.00123 0.00018 0.00005 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 71 2PX 0.00000 -0.00005 0.00010 -0.00012 -0.00008 72 2PY 0.00000 -0.00016 -0.00010 -0.00033 -0.00004 73 2PZ 0.00000 0.00000 -0.00008 -0.00014 0.00003 74 3S -0.00001 -0.00015 -0.00043 0.00138 -0.00129 75 3PX 0.00004 -0.00104 0.00070 -0.00110 -0.00130 76 3PY 0.00011 -0.00329 -0.00122 -0.00345 -0.00069 77 3PZ -0.00001 0.00014 -0.00131 -0.00196 -0.00024 78 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 79 4YY 0.00000 -0.00003 -0.00001 -0.00005 0.00001 80 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 81 4XY 0.00000 0.00002 0.00002 0.00012 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 0.00002 0.00002 0.00007 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 86 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00002 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 89 3S 0.00000 -0.00015 -0.00017 0.00000 -0.00002 90 3PX 0.00002 -0.00016 -0.00018 -0.00001 0.00018 91 3PY 0.00000 0.00000 0.00001 0.00003 0.00002 92 3PZ 0.00002 -0.00034 -0.00008 0.00000 -0.00037 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00007 -0.00023 -0.00005 -0.00031 105 3PX 0.00000 0.00001 0.00009 -0.00002 0.00010 106 3PY 0.00000 0.00001 -0.00007 0.00001 -0.00016 107 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00030 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 -0.00008 0.00018 -0.00011 0.00003 120 3PX 0.00001 -0.00017 -0.00033 -0.00054 -0.00034 121 3PY 0.00000 -0.00005 0.00062 -0.00002 0.00023 122 3PZ 0.00000 -0.00007 0.00000 -0.00031 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00003 -0.00037 0.00000 -0.00002 135 3PX 0.00002 -0.00038 -0.00239 0.00020 -0.00018 136 3PY 0.00000 -0.00004 -0.00037 -0.00001 -0.00002 137 3PZ 0.00000 -0.00003 -0.00012 0.00002 0.00015 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 146 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 -0.00029 0.00030 0.00000 -0.00001 150 3PX 0.00006 -0.00143 -0.00168 -0.00001 -0.00008 151 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 152 3PZ 0.00000 -0.00004 -0.00016 0.00000 0.00001 153 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00008 0.00003 -0.00002 0.00007 161 2PX 0.00000 0.00013 0.00203 0.00020 0.00111 162 2PY 0.00000 0.00001 0.00028 -0.00001 0.00010 163 2PZ 0.00000 0.00005 0.00071 0.00004 0.00022 164 3S 0.00004 0.00013 0.00060 0.00007 0.00128 165 3PX 0.00004 -0.00038 0.00776 0.00087 0.00548 166 3PY -0.00002 0.00038 0.00085 -0.00007 0.00059 167 3PZ -0.00005 0.00063 0.00474 0.00059 0.00007 168 4XX 0.00000 0.00003 0.00009 0.00003 0.00004 169 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00003 0.00000 0.00001 172 4XZ 0.00000 0.00002 0.00009 0.00002 0.00001 173 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00001 -0.00017 -0.00012 -0.00003 -0.00126 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00001 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00001 0.00001 0.00004 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00009 0.00001 -0.00001 184 21 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 185 2S 0.00001 -0.00009 -0.00061 -0.00044 -0.00017 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 -0.00001 0.00004 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00005 0.00000 0.00007 36 37 38 39 40 36 3S 0.30220 37 3PX 0.00000 0.10753 38 3PY 0.00000 0.00000 0.05314 39 3PZ 0.00000 0.00000 0.00000 0.09331 40 4XX -0.00699 0.00000 0.00000 0.00000 0.00284 41 4YY -0.00002 0.00000 0.00000 0.00000 -0.00027 42 4ZZ -0.00197 0.00000 0.00000 0.00000 -0.00019 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 H 1S 0.00006 0.00029 0.00000 0.00004 0.00000 47 2S -0.00031 0.00313 0.00032 -0.00042 -0.00009 48 5 H 1S 0.00021 0.00010 -0.00008 0.00018 0.00000 49 2S 0.00239 -0.00041 -0.00054 0.00259 0.00009 50 6 H 1S -0.00418 0.00003 -0.00397 -0.00012 0.00000 51 2S -0.01562 -0.00006 -0.00811 0.00008 0.00023 52 7 H 1S 0.05283 0.00178 0.01250 0.02525 -0.00145 53 2S 0.03772 -0.00038 0.01029 0.02356 -0.00255 54 8 O 1S 0.00128 0.00012 -0.00024 0.00040 -0.00006 55 2S -0.01942 -0.00293 0.00273 -0.00508 0.00138 56 2PX 0.00360 0.00058 0.00088 0.00353 -0.00096 57 2PY 0.00275 -0.00034 0.00415 0.00004 0.00097 58 2PZ 0.00548 0.00691 0.00111 -0.00137 0.00397 59 3S -0.06777 -0.00106 0.00117 -0.01271 0.00243 60 3PX 0.00144 -0.00163 0.00035 0.00187 -0.00195 61 3PY 0.00728 -0.00034 0.01063 0.00018 0.00147 62 3PZ 0.01220 0.00728 0.00219 -0.00726 0.00627 63 4XX 0.00209 -0.00128 0.00059 0.00141 -0.00007 64 4YY 0.00064 0.00000 -0.00021 0.00012 0.00010 65 4ZZ 0.00072 0.00113 0.00015 -0.00059 -0.00001 66 4XY 0.00019 0.00001 0.00021 0.00007 -0.00005 67 4XZ 0.00037 0.00001 0.00003 0.00008 0.00003 68 4YZ 0.00012 0.00021 0.00012 0.00001 0.00016 69 9 O 1S -0.00011 0.00000 -0.00014 0.00000 0.00000 70 2S 0.00175 -0.00001 0.00148 0.00019 0.00000 71 2PX -0.00098 0.00024 0.00014 -0.00032 0.00000 72 2PY -0.00391 0.00058 -0.00410 0.00089 0.00000 73 2PZ 0.00032 -0.00092 -0.00147 -0.00037 0.00000 74 3S 0.01002 0.00118 0.01200 -0.00279 -0.00009 75 3PX -0.00459 -0.00122 0.00131 -0.00173 -0.00002 76 3PY -0.01561 0.00191 -0.00969 0.00219 -0.00010 77 3PZ 0.00200 -0.00341 -0.00489 -0.00288 0.00004 78 4XX 0.00008 -0.00011 -0.00029 0.00020 0.00000 79 4YY -0.00056 -0.00001 -0.00055 0.00016 0.00000 80 4ZZ -0.00010 0.00004 -0.00014 -0.00003 0.00000 81 4XY -0.00004 0.00001 0.00009 -0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00002 0.00002 0.00002 0.00000 0.00000 84 10 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 85 2S -0.00002 -0.00065 -0.00002 -0.00040 0.00000 86 2PX -0.00003 -0.00038 -0.00001 -0.00034 0.00000 87 2PY -0.00001 0.00000 -0.00002 0.00000 0.00000 88 2PZ 0.00044 -0.00139 -0.00005 -0.00006 0.00000 89 3S 0.00072 -0.00063 -0.00008 0.00101 0.00004 90 3PX -0.00008 -0.00045 -0.00004 -0.00008 0.00004 91 3PY 0.00000 0.00004 -0.00002 0.00005 0.00000 92 3PZ 0.00097 -0.00200 -0.00009 0.00026 -0.00011 93 4XX 0.00000 -0.00002 0.00000 -0.00006 0.00000 94 4YY -0.00002 -0.00004 0.00000 -0.00006 0.00000 95 4ZZ 0.00004 0.00017 0.00000 0.00016 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00001 0.00009 0.00000 0.00014 0.00000 98 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 100 2S -0.00017 -0.00011 -0.00002 -0.00033 0.00000 101 2PX 0.00000 0.00007 -0.00009 0.00003 0.00000 102 2PY -0.00002 -0.00012 0.00002 -0.00001 0.00000 103 2PZ -0.00038 -0.00016 -0.00014 -0.00046 0.00000 104 3S -0.00190 -0.00155 -0.00027 -0.00264 -0.00001 105 3PX 0.00017 0.00026 -0.00044 0.00062 0.00000 106 3PY -0.00011 -0.00060 0.00001 -0.00038 0.00000 107 3PZ -0.00171 -0.00095 -0.00014 -0.00169 0.00000 108 4XX 0.00001 0.00001 0.00000 0.00002 0.00000 109 4YY 0.00000 -0.00001 0.00001 -0.00001 0.00000 110 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 114 12 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 115 2S -0.00020 -0.00047 0.00003 -0.00022 0.00000 116 2PX -0.00015 -0.00029 -0.00009 -0.00033 0.00000 117 2PY -0.00051 -0.00024 -0.00035 -0.00015 0.00000 118 2PZ 0.00013 -0.00026 0.00017 0.00000 0.00000 119 3S -0.00008 0.00010 -0.00080 0.00043 0.00001 120 3PX -0.00065 -0.00162 0.00023 -0.00178 -0.00002 121 3PY -0.00001 0.00160 -0.00060 0.00094 0.00002 122 3PZ 0.00038 -0.00078 -0.00008 -0.00006 -0.00001 123 4XX 0.00004 0.00010 -0.00008 0.00007 0.00000 124 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 125 4ZZ -0.00003 -0.00004 0.00001 -0.00002 0.00000 126 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 127 4XZ 0.00001 0.00001 -0.00001 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00005 -0.00017 -0.00002 0.00000 0.00000 131 2PX -0.00055 -0.00188 0.00051 -0.00014 0.00000 132 2PY -0.00007 -0.00021 0.00001 -0.00002 0.00000 133 2PZ -0.00003 -0.00012 0.00004 0.00020 0.00000 134 3S -0.00077 -0.00191 -0.00001 -0.00021 -0.00001 135 3PX -0.00413 -0.00958 0.00283 -0.00097 -0.00001 136 3PY -0.00081 -0.00165 0.00000 -0.00014 -0.00001 137 3PZ -0.00023 -0.00061 0.00017 0.00122 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 145 2S -0.00021 -0.00065 0.00000 -0.00006 0.00000 146 2PX -0.00140 -0.00045 -0.00001 -0.00019 0.00001 147 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 2PZ -0.00006 0.00001 0.00000 -0.00011 0.00000 149 3S -0.00021 0.00036 0.00000 0.00007 -0.00004 150 3PX -0.00783 -0.00255 -0.00002 -0.00044 0.00027 151 3PY 0.00001 0.00001 -0.00005 0.00000 0.00000 152 3PZ -0.00039 -0.00020 0.00000 0.00051 0.00003 153 4XX 0.00005 0.00034 0.00000 0.00003 0.00000 154 4YY -0.00002 -0.00007 0.00000 0.00000 0.00000 155 4ZZ 0.00000 -0.00008 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00016 0.00003 0.00000 0.00004 0.00000 160 2S -0.00064 -0.00040 -0.00033 0.00025 0.00003 161 2PX 0.00234 0.00812 0.00105 0.00632 0.00012 162 2PY 0.00089 0.00149 0.00026 0.00056 0.00002 163 2PZ -0.00066 0.00511 0.00060 0.00003 0.00006 164 3S 0.00125 0.00340 0.00015 0.00206 0.00056 165 3PX 0.00245 0.01264 0.00214 0.01155 0.00070 166 3PY 0.00171 0.00220 -0.00001 0.00087 0.00021 167 3PZ 0.00106 0.01181 0.00151 -0.00216 0.00048 168 4XX 0.00037 0.00046 0.00013 0.00026 -0.00001 169 4YY -0.00017 -0.00022 0.00000 -0.00007 0.00000 170 4ZZ -0.00001 0.00002 -0.00004 -0.00001 0.00000 171 4XY 0.00003 0.00005 0.00000 0.00005 0.00000 172 4XZ 0.00009 0.00022 0.00006 0.00001 0.00000 173 4YZ 0.00000 0.00004 0.00000 0.00000 0.00000 174 16 H 1S -0.00007 -0.00022 -0.00006 -0.00067 0.00000 175 2S -0.00144 -0.00106 -0.00020 -0.00527 -0.00007 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00012 0.00003 0.00003 0.00015 0.00000 178 18 H 1S 0.00001 -0.00001 0.00003 0.00000 0.00000 179 2S 0.00040 0.00008 0.00046 0.00008 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00007 -0.00003 -0.00001 0.00004 0.00000 182 20 H 1S 0.00001 0.00001 0.00000 -0.00002 0.00000 183 2S 0.00027 0.00048 0.00001 -0.00021 0.00000 184 21 H 1S -0.00055 -0.00060 0.00020 -0.00018 0.00000 185 2S -0.00322 -0.00284 0.00071 -0.00110 -0.00002 186 22 H 1S 0.00000 0.00002 -0.00004 0.00001 0.00000 187 2S 0.00028 0.00011 0.00013 0.00001 0.00000 188 23 H 1S 0.00000 0.00004 0.00000 0.00002 0.00000 189 2S 0.00004 0.00100 0.00008 0.00075 0.00000 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00008 0.00166 43 4XY 0.00000 0.00000 0.00146 44 4XZ 0.00000 0.00000 0.00000 0.00147 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00016 -0.00001 -0.00003 0.00001 50 6 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 51 2S -0.00026 0.00027 0.00001 0.00001 0.00022 52 7 H 1S -0.00033 0.00234 0.00042 0.00024 0.00376 53 2S -0.00044 0.00314 0.00010 0.00003 0.00063 54 8 O 1S 0.00001 0.00000 -0.00005 -0.00008 -0.00003 55 2S -0.00019 0.00007 0.00090 0.00157 0.00056 56 2PX -0.00048 0.00157 0.00038 0.00288 0.00117 57 2PY 0.00017 0.00023 0.00025 0.00116 0.00016 58 2PZ -0.00031 -0.00055 0.00125 0.00026 -0.00003 59 3S -0.00007 -0.00013 0.00096 0.00100 0.00085 60 3PX -0.00142 0.00390 0.00001 0.00088 0.00071 61 3PY -0.00054 0.00045 0.00071 0.00077 0.00045 62 3PZ -0.00099 -0.00197 0.00073 -0.00001 0.00002 63 4XX -0.00001 0.00008 0.00004 0.00005 -0.00001 64 4YY -0.00004 0.00002 0.00002 0.00009 0.00001 65 4ZZ 0.00001 -0.00001 0.00000 -0.00002 -0.00001 66 4XY 0.00001 0.00004 0.00000 0.00013 -0.00003 67 4XZ -0.00003 -0.00001 0.00003 0.00005 0.00000 68 4YZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 69 9 O 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 0.00001 0.00000 0.00001 0.00000 0.00001 72 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 73 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 3S 0.00013 0.00004 0.00003 -0.00003 0.00000 75 3PX 0.00012 0.00008 0.00007 0.00000 0.00007 76 3PY 0.00036 0.00002 0.00013 -0.00004 0.00009 77 3PZ 0.00004 -0.00004 0.00004 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00002 0.00001 0.00000 0.00002 0.00000 90 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 3PZ 0.00000 0.00015 0.00000 0.00002 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00002 0.00000 -0.00001 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ -0.00001 0.00002 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00001 -0.00001 0.00001 0.00000 0.00001 120 3PX 0.00000 0.00001 0.00007 -0.00002 0.00005 121 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 122 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00001 0.00000 0.00000 0.00000 135 3PX -0.00001 0.00003 -0.00001 -0.00001 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 0.00001 0.00000 0.00000 0.00000 150 3PX -0.00003 -0.00001 0.00000 0.00002 0.00000 151 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00001 0.00002 0.00001 161 2PX -0.00001 -0.00003 0.00002 0.00007 0.00001 162 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 164 3S -0.00011 -0.00023 -0.00001 0.00006 0.00000 165 3PX -0.00015 -0.00026 0.00006 0.00018 0.00007 166 3PY -0.00003 -0.00012 0.00004 0.00002 0.00001 167 3PZ -0.00009 -0.00012 0.00003 0.00001 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00002 0.00011 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22350 47 2S 0.11455 0.16576 48 5 H 1S -0.00073 -0.01186 0.22401 49 2S -0.01284 -0.04733 0.12137 0.19873 50 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.21550 51 2S 0.00000 0.00008 -0.00001 -0.00038 0.10064 52 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 53 2S 0.00000 0.00008 -0.00001 -0.00038 -0.00015 54 8 O 1S 0.00000 0.00006 0.00000 0.00005 0.00000 55 2S -0.00005 -0.00107 -0.00004 -0.00073 0.00000 56 2PX -0.00023 -0.00553 0.00002 0.00089 0.00000 57 2PY -0.00003 -0.00102 -0.00003 -0.00090 0.00000 58 2PZ 0.00003 0.00091 -0.00026 -0.00756 0.00000 59 3S -0.00164 -0.00219 -0.00186 -0.00585 0.00001 60 3PX -0.00522 -0.02178 0.00063 0.00420 0.00002 61 3PY -0.00040 -0.00267 -0.00064 -0.00310 0.00003 62 3PZ 0.00076 0.00434 -0.00614 -0.03003 0.00000 63 4XX 0.00010 0.00072 -0.00001 -0.00022 0.00000 64 4YY 0.00000 -0.00028 0.00000 -0.00014 0.00000 65 4ZZ -0.00001 -0.00024 0.00009 0.00078 0.00000 66 4XY 0.00003 -0.00009 0.00000 0.00002 0.00000 67 4XZ 0.00001 0.00002 0.00001 0.00003 0.00000 68 4YZ 0.00000 0.00001 0.00003 -0.00016 0.00000 69 9 O 1S 0.00000 0.00006 0.00000 0.00005 0.00000 70 2S -0.00005 -0.00107 -0.00004 -0.00073 -0.00006 71 2PX -0.00023 -0.00553 0.00002 0.00089 -0.00004 72 2PY -0.00003 -0.00102 -0.00003 -0.00091 -0.00001 73 2PZ 0.00003 0.00091 -0.00026 -0.00755 -0.00014 74 3S -0.00165 -0.00219 -0.00186 -0.00584 -0.00308 75 3PX -0.00522 -0.02178 0.00063 0.00420 -0.00017 76 3PY -0.00040 -0.00266 -0.00065 -0.00314 -0.00010 77 3PZ 0.00076 0.00433 -0.00614 -0.03000 -0.00289 78 4XX 0.00010 0.00072 -0.00001 -0.00022 0.00003 79 4YY 0.00000 -0.00028 0.00000 -0.00014 0.00000 80 4ZZ -0.00001 -0.00023 0.00009 0.00078 0.00008 81 4XY 0.00003 -0.00009 0.00000 0.00002 0.00001 82 4XZ 0.00001 0.00002 0.00001 0.00003 0.00006 83 4YZ 0.00000 0.00001 0.00003 -0.00016 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00018 0.00000 87 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00002 -0.00008 -0.00056 0.00000 90 3PX 0.00000 0.00001 -0.00006 0.00109 0.00000 91 3PY 0.00000 0.00001 0.00000 -0.00010 0.00000 92 3PZ 0.00000 0.00002 0.00000 0.00006 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00018 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00002 -0.00008 -0.00057 -0.00001 105 3PX 0.00000 0.00001 -0.00006 0.00109 -0.00002 106 3PY 0.00000 0.00001 0.00000 -0.00010 0.00000 107 3PZ 0.00000 0.00002 0.00000 0.00006 0.00002 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 116 2PX 0.00000 0.00000 0.00000 0.00003 -0.00005 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 119 3S 0.00000 -0.00003 0.00001 0.00037 -0.00059 120 3PX 0.00000 -0.00003 0.00001 0.00025 -0.00157 121 3PY 0.00000 -0.00002 0.00001 0.00025 0.00000 122 3PZ 0.00000 0.00000 0.00000 -0.00019 -0.00084 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.00001 -0.00007 135 3PX 0.00000 0.00001 0.00000 -0.00005 -0.00081 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 137 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00026 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.00001 0.00002 150 3PX 0.00000 0.00001 0.00000 -0.00005 0.00006 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 152 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 3S 0.00000 -0.00003 0.00001 0.00037 0.00000 165 3PX 0.00000 -0.00003 0.00001 0.00025 0.00004 166 3PY 0.00000 -0.00002 0.00001 0.00025 -0.00001 167 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00002 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00001 0.00000 0.00030 0.00000 175 2S 0.00001 0.00025 -0.00038 -0.00172 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00008 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00001 -0.00011 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00001 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00030 0.00000 187 2S 0.00001 0.00025 -0.00038 -0.00171 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00008 0.00000 51 52 53 54 55 51 2S 0.12401 52 7 H 1S -0.00015 0.21548 53 2S 0.00011 0.10061 0.12393 54 8 O 1S 0.00000 0.00000 0.00016 2.07557 55 2S 0.00003 -0.00006 -0.00225 -0.04159 0.50359 56 2PX 0.00010 -0.00004 -0.00058 0.00000 0.00000 57 2PY 0.00014 -0.00001 -0.00012 0.00000 0.00000 58 2PZ -0.00001 -0.00014 -0.00325 0.00000 0.00000 59 3S 0.00029 -0.00308 -0.01370 -0.04102 0.45245 60 3PX 0.00085 -0.00017 0.00033 0.00000 0.00000 61 3PY 0.00122 -0.00010 -0.00030 0.00000 0.00000 62 3PZ -0.00019 -0.00288 -0.01156 0.00000 0.00000 63 4XX 0.00000 0.00003 0.00011 -0.00051 -0.00156 64 4YY 0.00002 0.00000 0.00014 -0.00042 -0.00456 65 4ZZ -0.00001 0.00008 0.00047 -0.00047 -0.00299 66 4XY 0.00000 0.00001 0.00002 0.00000 0.00000 67 4XZ 0.00000 0.00006 0.00007 0.00000 0.00000 68 4YZ -0.00001 0.00001 0.00003 0.00000 0.00000 69 9 O 1S 0.00016 0.00000 0.00000 0.00000 0.00000 70 2S -0.00225 0.00000 0.00003 0.00000 0.00000 71 2PX -0.00058 0.00000 0.00010 0.00000 0.00000 72 2PY -0.00012 0.00000 0.00014 0.00000 -0.00001 73 2PZ -0.00326 0.00000 -0.00001 0.00000 0.00000 74 3S -0.01369 0.00001 0.00029 -0.00002 0.00039 75 3PX 0.00035 0.00002 0.00085 0.00000 0.00000 76 3PY -0.00031 0.00003 0.00122 0.00002 -0.00063 77 3PZ -0.01159 0.00000 -0.00018 0.00000 0.00000 78 4XX 0.00011 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00015 0.00000 0.00002 0.00000 0.00000 80 4ZZ 0.00047 0.00000 -0.00001 0.00000 0.00000 81 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00007 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00004 0.00000 -0.00001 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00002 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 89 3S 0.00014 -0.00001 -0.00003 0.00000 -0.00009 90 3PX -0.00002 -0.00002 -0.00010 0.00000 -0.00007 91 3PY 0.00008 0.00000 0.00003 0.00000 -0.00001 92 3PZ 0.00006 0.00002 0.00049 0.00000 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00002 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 104 3S -0.00002 0.00000 0.00014 0.00000 0.00000 105 3PX -0.00010 0.00000 -0.00002 0.00000 0.00000 106 3PY 0.00003 0.00000 0.00008 0.00000 0.00000 107 3PZ 0.00049 0.00000 0.00006 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 115 2S -0.00065 0.00000 0.00002 0.00000 0.00000 116 2PX -0.00108 0.00000 0.00003 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 118 2PZ -0.00123 0.00000 0.00003 0.00000 0.00000 119 3S -0.00384 0.00000 0.00009 0.00000 0.00000 120 3PX -0.00491 0.00004 0.00051 0.00000 0.00000 121 3PY -0.00002 -0.00001 -0.00013 0.00000 -0.00001 122 3PZ -0.00396 0.00002 0.00041 0.00000 0.00000 123 4XX 0.00006 0.00000 0.00000 0.00000 0.00000 124 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00003 0.00000 0.00000 0.00000 0.00000 131 2PX -0.00049 0.00000 0.00011 0.00000 0.00000 132 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 133 2PZ -0.00005 0.00000 0.00003 0.00000 0.00000 134 3S -0.00016 0.00002 0.00017 0.00000 0.00000 135 3PX -0.00194 0.00006 0.00120 0.00000 0.00000 136 3PY 0.00021 0.00002 0.00023 0.00000 0.00000 137 3PZ -0.00063 0.00000 0.00028 0.00000 0.00000 138 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 141 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 146 2PX 0.00011 -0.00001 -0.00048 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 148 2PZ 0.00003 0.00000 -0.00005 0.00000 0.00000 149 3S 0.00017 -0.00008 -0.00017 0.00000 0.00000 150 3PX 0.00120 -0.00081 -0.00194 0.00000 0.00000 151 3PY 0.00023 0.00003 0.00021 0.00000 0.00000 152 3PZ 0.00027 -0.00026 -0.00063 0.00000 0.00000 153 4XX 0.00000 0.00000 -0.00004 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 156 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00003 0.00000 0.00000 160 2S 0.00002 -0.00002 -0.00064 0.00000 0.00000 161 2PX 0.00003 -0.00005 -0.00107 0.00000 0.00000 162 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00003 -0.00004 -0.00122 0.00000 0.00000 164 3S 0.00009 -0.00059 -0.00381 0.00000 0.00004 165 3PX 0.00051 -0.00157 -0.00489 -0.00001 0.00008 166 3PY -0.00013 -0.00001 -0.00003 0.00000 0.00001 167 3PZ 0.00041 -0.00084 -0.00394 0.00000 -0.00002 168 4XX 0.00000 0.00000 0.00006 0.00000 0.00000 169 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 175 2S -0.00005 0.00003 0.00048 -0.00001 0.00014 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00006 0.00000 0.00000 0.00000 0.00000 178 18 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00000 -0.00003 0.00000 0.00000 180 19 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 181 2S 0.00027 0.00000 0.00002 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 183 2S 0.00002 0.00000 0.00027 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 185 2S -0.00003 -0.00011 -0.00015 0.00000 0.00002 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S 0.00048 0.00000 -0.00005 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 56 57 58 59 60 56 2PX 0.64792 57 2PY 0.00000 0.66571 58 2PZ 0.00000 0.00000 0.71641 59 3S 0.00000 0.00000 0.00000 0.75616 60 3PX 0.20361 0.00000 0.00000 0.00000 0.26576 61 3PY 0.00000 0.21185 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.23205 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00294 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01283 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00451 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00039 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00005 72 2PY 0.00000 -0.00009 0.00000 -0.00113 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00113 0.00000 0.00661 0.00000 75 3PX 0.00005 0.00000 0.00000 0.00000 0.00052 76 3PY 0.00000 -0.00629 0.00000 -0.00515 0.00000 77 3PZ 0.00000 0.00000 0.00014 -0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00029 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 86 2PX 0.00000 0.00000 0.00000 -0.00010 -0.00014 87 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 88 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 89 3S -0.00006 0.00002 -0.00006 -0.00078 -0.00049 90 3PX -0.00019 0.00004 -0.00031 -0.00100 -0.00116 91 3PY -0.00004 -0.00002 -0.00004 -0.00007 -0.00026 92 3PZ 0.00028 -0.00002 0.00019 -0.00013 0.00167 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00001 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 104 3S 0.00002 0.00000 0.00001 0.00006 0.00035 105 3PX -0.00001 -0.00002 0.00002 -0.00005 -0.00009 106 3PY -0.00002 0.00000 -0.00001 -0.00001 -0.00017 107 3PZ 0.00000 0.00001 0.00000 0.00012 0.00008 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 -0.00007 -0.00007 120 3PX 0.00001 0.00001 0.00000 -0.00005 0.00013 121 3PY -0.00001 0.00000 0.00000 -0.00008 -0.00022 122 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00002 0.00004 135 3PX 0.00001 0.00000 0.00000 0.00006 0.00032 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00005 137 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00008 150 3PX 0.00001 0.00000 0.00000 0.00024 0.00030 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 152 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 161 2PX -0.00001 0.00000 0.00000 -0.00009 -0.00099 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 163 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00003 164 3S -0.00039 -0.00002 -0.00005 0.00003 -0.00339 165 3PX -0.00078 0.00002 -0.00006 0.00079 -0.00510 166 3PY -0.00007 0.00001 -0.00001 0.00005 -0.00042 167 3PZ -0.00008 0.00000 0.00011 -0.00007 -0.00053 168 4XX 0.00000 0.00000 0.00000 -0.00001 0.00003 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 -0.00014 0.00000 175 2S 0.00058 0.00001 0.00128 0.00093 0.00353 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00002 0.00000 0.00026 0.00011 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00001 -0.00001 0.00016 -0.00013 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00004 0.00000 61 62 63 64 65 61 3PY 0.26986 62 3PZ 0.00000 0.30840 63 4XX 0.00000 0.00000 0.00104 64 4YY 0.00000 0.00000 -0.00011 0.00294 65 4ZZ 0.00000 0.00000 0.00001 -0.00008 0.00079 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00063 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00629 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 74 3S -0.00516 0.00001 -0.00002 -0.00029 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02517 0.00000 -0.00006 0.00002 -0.00005 77 3PZ 0.00000 0.00162 0.00000 0.00000 0.00000 78 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ -0.00005 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 86 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 87 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 88 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 89 3S 0.00015 -0.00046 -0.00001 0.00001 0.00000 90 3PX 0.00019 -0.00169 -0.00001 0.00002 0.00001 91 3PY -0.00015 -0.00024 -0.00001 0.00000 0.00000 92 3PZ -0.00013 0.00089 0.00002 -0.00001 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00004 0.00016 0.00000 0.00000 0.00000 105 3PX -0.00024 0.00012 0.00000 0.00000 0.00000 106 3PY -0.00002 -0.00007 0.00000 0.00000 0.00000 107 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00007 -0.00001 0.00000 0.00000 0.00000 120 3PX 0.00010 0.00000 0.00000 0.00000 0.00000 121 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00002 -0.00004 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 150 3PX -0.00003 -0.00005 -0.00001 0.00000 0.00000 151 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 161 2PX -0.00001 -0.00009 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 164 3S -0.00013 -0.00044 -0.00002 0.00002 0.00000 165 3PX 0.00011 -0.00047 0.00010 -0.00003 -0.00005 166 3PY 0.00011 -0.00005 0.00000 0.00000 0.00000 167 3PZ -0.00002 0.00119 0.00001 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 175 2S 0.00007 0.00671 0.00000 -0.00008 0.00005 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00012 0.00001 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00017 -0.00008 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00161 67 4XZ 0.00000 0.00045 68 4YZ 0.00000 0.00000 0.00151 69 9 O 1S 0.00000 0.00000 0.00000 2.07557 70 2S 0.00000 0.00000 0.00000 -0.04159 0.50358 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 0.00000 0.00000 0.00000 -0.04102 0.45246 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00051 -0.00156 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00456 80 4ZZ 0.00000 0.00000 0.00000 -0.00047 -0.00300 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00002 -0.00001 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 92 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 -0.00009 105 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00004 120 3PX 0.00000 0.00000 0.00000 -0.00001 0.00008 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 122 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00004 0.00000 0.00000 0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00002 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00001 0.00014 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.64786 72 2PY 0.00000 0.66549 73 2PZ 0.00000 0.00000 0.71668 74 3S 0.00000 0.00000 0.00000 0.75617 75 3PX 0.20359 0.00000 0.00000 0.00000 0.26575 76 3PY 0.00000 0.21176 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.23220 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00294 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01283 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00452 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 3S 0.00002 0.00000 0.00001 0.00006 0.00035 90 3PX -0.00001 -0.00002 0.00002 -0.00005 -0.00009 91 3PY -0.00002 0.00000 -0.00001 -0.00001 -0.00017 92 3PZ 0.00000 0.00001 0.00000 0.00012 0.00008 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 101 2PX 0.00000 0.00000 0.00000 -0.00010 -0.00014 102 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 104 3S -0.00006 0.00002 -0.00006 -0.00078 -0.00048 105 3PX -0.00019 0.00004 -0.00031 -0.00100 -0.00116 106 3PY -0.00005 -0.00002 -0.00004 -0.00007 -0.00027 107 3PZ 0.00028 -0.00002 0.00019 -0.00014 0.00167 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 116 2PX -0.00001 0.00000 0.00000 -0.00009 -0.00099 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 118 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00003 119 3S -0.00039 -0.00002 -0.00005 0.00004 -0.00342 120 3PX -0.00078 0.00002 -0.00005 0.00080 -0.00509 121 3PY -0.00007 0.00001 -0.00001 0.00005 -0.00042 122 3PZ -0.00008 0.00000 0.00012 -0.00007 -0.00053 123 4XX 0.00000 0.00000 0.00000 -0.00001 0.00003 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00008 135 3PX 0.00001 0.00000 0.00000 0.00024 0.00030 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 137 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00002 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00002 0.00004 150 3PX 0.00001 0.00000 0.00000 0.00006 0.00032 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00005 152 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 -0.00007 -0.00007 165 3PX 0.00001 0.00001 0.00000 -0.00005 0.00013 166 3PY -0.00001 0.00000 0.00000 -0.00008 -0.00022 167 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00001 -0.00001 0.00016 -0.00013 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00004 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00002 0.00000 0.00026 0.00011 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 -0.00014 0.00000 187 2S 0.00058 0.00001 0.00128 0.00092 0.00352 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 76 77 78 79 80 76 3PY 0.26973 77 3PZ 0.00000 0.30866 78 4XX 0.00000 0.00000 0.00104 79 4YY 0.00000 0.00000 -0.00011 0.00294 80 4ZZ 0.00000 0.00000 0.00001 -0.00008 0.00079 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00004 0.00015 0.00000 0.00000 0.00000 90 3PX -0.00024 0.00012 0.00000 0.00000 0.00000 91 3PY -0.00002 -0.00007 0.00000 0.00000 0.00000 92 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 101 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 102 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 103 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 104 3S 0.00015 -0.00046 -0.00001 0.00001 0.00000 105 3PX 0.00019 -0.00169 -0.00001 0.00002 0.00001 106 3PY -0.00015 -0.00024 -0.00001 0.00000 0.00000 107 3PZ -0.00013 0.00090 0.00002 -0.00001 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 116 2PX -0.00001 -0.00009 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 119 3S -0.00013 -0.00044 -0.00002 0.00002 0.00000 120 3PX 0.00011 -0.00047 0.00010 -0.00003 -0.00005 121 3PY 0.00010 -0.00005 0.00000 0.00000 0.00000 122 3PZ -0.00002 0.00119 0.00001 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 135 3PX -0.00003 -0.00005 -0.00001 0.00000 0.00000 136 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00002 -0.00004 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S -0.00007 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 166 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00017 -0.00008 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00012 0.00001 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 187 2S 0.00006 0.00671 0.00000 -0.00008 0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00161 82 4XZ 0.00000 0.00045 83 4YZ 0.00000 0.00000 0.00151 84 10 C 1S 0.00000 0.00000 0.00000 2.05092 85 2S 0.00000 0.00000 0.00000 -0.01170 0.30682 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.03425 0.22723 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00141 0.00014 94 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00365 95 4ZZ 0.00000 0.00000 0.00000 -0.00129 -0.00249 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 100 2S 0.00000 0.00000 0.00000 -0.00013 0.00349 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00105 0.02291 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00001 0.00000 0.00028 0.00260 105 3PX 0.00000 0.00002 -0.00001 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 -0.00147 0.02051 107 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00023 109 4YY 0.00000 0.00000 0.00000 -0.00011 0.00250 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00022 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 119 3S 0.00000 0.00000 0.00000 0.00002 -0.00040 120 3PX 0.00001 0.00000 0.00000 0.00001 -0.00009 121 3PY -0.00001 0.00000 0.00000 0.00005 -0.00095 122 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00046 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3S 0.00000 0.00000 0.00000 0.00001 -0.00036 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 136 3PY 0.00000 0.00000 0.00000 0.00001 -0.00018 137 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00042 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 149 3S 0.00000 0.00000 0.00000 0.00002 -0.00042 150 3PX 0.00000 0.00000 0.00000 0.00001 0.00002 151 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 152 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00177 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 160 2S 0.00000 0.00000 0.00000 -0.00019 0.00510 161 2PX 0.00000 0.00000 0.00000 -0.00012 0.00226 162 2PY 0.00000 0.00000 0.00000 -0.00023 0.00422 163 2PZ 0.00000 0.00000 0.00000 -0.00095 0.01885 164 3S 0.00000 0.00000 0.00000 -0.00008 0.00439 165 3PX 0.00000 0.00000 0.00000 -0.00013 0.00144 166 3PY 0.00000 0.00000 0.00000 -0.00030 0.00326 167 3PZ 0.00000 0.00000 0.00000 -0.00056 0.01094 168 4XX 0.00000 0.00000 0.00000 0.00000 -0.00025 169 4YY 0.00000 0.00000 0.00000 0.00001 -0.00028 170 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00173 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 172 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00027 173 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00071 174 16 H 1S 0.00000 0.00000 0.00000 -0.00170 0.02784 175 2S 0.00000 0.00000 0.00000 -0.00043 0.00951 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 177 2S 0.00000 0.00000 0.00000 0.00013 -0.00208 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00006 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00008 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 185 2S 0.00000 0.00000 0.00000 0.00016 -0.00247 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 187 2S 0.00000 0.00004 0.00000 0.00009 -0.00166 188 23 H 1S 0.00000 0.00000 0.00000 -0.00166 0.02733 189 2S 0.00000 0.00000 0.00000 -0.00064 0.00994 86 87 88 89 90 86 2PX 0.41186 87 2PY 0.00000 0.38125 88 2PZ 0.00000 0.00000 0.38896 89 3S 0.00000 0.00000 0.00000 0.30207 90 3PX 0.10595 0.00000 0.00000 0.00000 0.08586 91 3PY 0.00000 0.09887 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10248 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00022 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 -0.00105 0.00000 0.00028 0.00000 100 2S 0.00000 0.02291 0.00000 0.00260 0.00000 101 2PX -0.00005 0.00000 0.00000 0.00000 -0.00093 102 2PY 0.00000 0.07729 0.00000 0.02762 0.00000 103 2PZ 0.00000 0.00000 0.00042 0.00000 0.00000 104 3S 0.00000 0.02763 0.00000 -0.01566 0.00000 105 3PX -0.00094 0.00000 0.00000 0.00000 -0.00257 106 3PY 0.00000 0.03407 0.00000 0.01958 0.00000 107 3PZ 0.00000 0.00000 -0.00123 0.00000 0.00000 108 4XX 0.00000 -0.00056 0.00000 -0.00079 0.00000 109 4YY 0.00000 0.00251 0.00000 0.00369 0.00000 110 4ZZ 0.00000 -0.00064 0.00000 -0.00123 0.00000 111 4XY 0.00114 0.00000 0.00000 0.00000 0.00074 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00104 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00011 -0.00004 -0.00058 -0.00008 116 2PX 0.00000 0.00000 0.00000 -0.00039 0.00020 117 2PY -0.00001 -0.00027 -0.00004 -0.00336 -0.00018 118 2PZ 0.00000 -0.00017 -0.00006 0.00006 0.00002 119 3S -0.00011 -0.00123 0.00017 -0.00142 -0.00033 120 3PX -0.00005 -0.00020 -0.00019 -0.00183 0.00051 121 3PY 0.00000 -0.00108 0.00177 -0.00547 -0.00014 122 3PZ 0.00006 -0.00158 -0.00044 0.00200 0.00022 123 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 124 4YY 0.00000 0.00005 0.00000 0.00026 0.00001 125 4ZZ 0.00000 -0.00001 0.00000 -0.00011 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 128 4YZ 0.00000 0.00005 0.00000 0.00006 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 130 2S 0.00000 0.00000 -0.00001 -0.00039 -0.00005 131 2PX 0.00000 -0.00002 0.00001 -0.00025 0.00000 132 2PY 0.00000 0.00001 -0.00002 -0.00036 -0.00004 133 2PZ -0.00001 0.00000 -0.00002 -0.00016 -0.00005 134 3S -0.00014 -0.00023 -0.00137 -0.00468 -0.00064 135 3PX 0.00004 -0.00038 -0.00006 -0.00148 0.00000 136 3PY -0.00033 0.00008 -0.00076 -0.00260 -0.00082 137 3PZ -0.00003 0.00010 -0.00116 -0.00055 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 139 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 143 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 144 14 C 1S 0.00000 0.00000 0.00000 0.00004 0.00004 145 2S -0.00007 0.00000 -0.00017 -0.00076 -0.00065 146 2PX 0.00000 0.00000 -0.00032 0.00005 0.00002 147 2PY 0.00000 0.00000 0.00000 0.00002 -0.00002 148 2PZ -0.00022 0.00000 -0.00022 -0.00378 -0.00115 149 3S -0.00082 -0.00002 -0.00011 0.00248 -0.00096 150 3PX 0.00015 -0.00002 -0.00079 0.00383 0.00004 151 3PY -0.00008 0.00019 -0.00014 -0.00019 -0.00014 152 3PZ -0.00219 0.00001 0.00070 -0.00949 -0.00300 153 4XX 0.00000 0.00000 0.00001 0.00010 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00012 -0.00003 155 4ZZ 0.00002 0.00000 0.00006 0.00019 0.00015 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00001 0.00000 0.00005 0.00008 0.00001 158 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 159 15 C 1S -0.00009 -0.00019 -0.00117 0.00013 -0.00008 160 2S 0.00177 0.00370 0.02399 0.00692 0.00180 161 2PX 0.00002 0.00070 0.00792 0.00565 -0.00001 162 2PY 0.00094 -0.00062 0.01385 0.00979 0.00068 163 2PZ 0.00651 0.01253 0.04487 0.01745 0.00366 164 3S 0.00233 0.00317 0.02221 0.00013 0.00181 165 3PX 0.00001 0.00032 0.00380 0.00759 -0.00075 166 3PY 0.00013 -0.00169 0.00266 0.00648 -0.00003 167 3PZ 0.00152 0.00721 0.01201 -0.00034 0.00123 168 4XX 0.00003 -0.00003 -0.00056 -0.00076 -0.00020 169 4YY -0.00004 -0.00005 -0.00047 -0.00148 -0.00007 170 4ZZ 0.00057 0.00112 -0.00015 0.00324 0.00038 171 4XY 0.00002 0.00000 0.00023 0.00007 0.00002 172 4XZ 0.00055 0.00016 0.00037 0.00015 0.00045 173 4YZ 0.00018 0.00007 0.00126 0.00037 0.00004 174 16 H 1S 0.07934 0.01257 0.00669 0.03034 0.05116 175 2S 0.05033 0.00745 0.00401 -0.00479 0.04891 176 17 H 1S -0.00008 -0.00033 -0.00008 -0.00222 -0.00055 177 2S -0.00121 -0.00487 -0.00081 -0.00792 -0.00243 178 18 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 179 2S 0.00000 0.00029 0.00004 0.00130 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 182 20 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 183 2S 0.00009 0.00001 0.00033 0.00142 0.00048 184 21 H 1S -0.00001 -0.00028 -0.00025 -0.00400 -0.00014 185 2S -0.00020 -0.00445 -0.00432 -0.01622 -0.00051 186 22 H 1S -0.00012 -0.00032 0.00000 -0.00122 -0.00112 187 2S -0.00196 -0.00463 -0.00003 -0.00091 -0.00407 188 23 H 1S 0.04263 0.00968 0.04457 0.03402 0.02644 189 2S 0.02848 0.00582 0.02894 0.01333 0.02781 91 92 93 94 95 91 3PY 0.08588 92 3PZ 0.00000 0.09072 93 4XX 0.00000 0.00000 0.00114 94 4YY 0.00000 0.00000 -0.00011 0.00121 95 4ZZ 0.00000 0.00000 -0.00006 -0.00011 0.00105 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S -0.00147 0.00000 0.00000 -0.00011 0.00000 100 2S 0.02052 0.00000 -0.00023 0.00250 -0.00022 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.03407 0.00000 -0.00056 0.00251 -0.00064 103 2PZ 0.00000 -0.00123 0.00000 0.00000 0.00000 104 3S 0.01958 0.00000 -0.00079 0.00369 -0.00124 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.01442 0.00000 -0.00111 0.00189 -0.00167 107 3PZ 0.00000 -0.00415 0.00000 0.00000 0.00000 108 4XX -0.00111 0.00000 0.00000 -0.00001 0.00000 109 4YY 0.00189 0.00000 -0.00001 -0.00002 -0.00001 110 4ZZ -0.00167 0.00000 0.00000 -0.00001 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00072 0.00000 0.00000 0.00000 114 12 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 115 2S -0.00203 -0.00047 0.00000 0.00000 0.00000 116 2PX -0.00019 -0.00017 0.00000 0.00000 0.00000 117 2PY -0.00451 -0.00023 0.00000 0.00001 -0.00001 118 2PZ -0.00131 -0.00028 0.00000 0.00000 0.00000 119 3S -0.00425 0.00049 0.00001 0.00002 -0.00002 120 3PX -0.00083 -0.00061 0.00001 0.00003 -0.00004 121 3PY -0.00386 0.00274 -0.00005 0.00004 0.00006 122 3PZ -0.00215 -0.00014 0.00000 -0.00010 0.00006 123 4XX -0.00003 -0.00003 0.00000 0.00000 0.00000 124 4YY 0.00058 0.00000 0.00000 0.00000 0.00000 125 4ZZ -0.00029 0.00001 0.00000 0.00000 0.00000 126 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 127 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00017 0.00001 0.00000 0.00000 0.00000 129 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 130 2S -0.00022 -0.00032 0.00000 0.00000 0.00000 131 2PX -0.00053 0.00017 0.00000 0.00000 0.00000 132 2PY 0.00010 -0.00076 0.00000 0.00000 0.00000 133 2PZ 0.00006 -0.00016 0.00000 0.00000 0.00000 134 3S -0.00149 -0.00522 0.00004 0.00001 -0.00005 135 3PX -0.00158 -0.00027 0.00001 0.00001 -0.00002 136 3PY 0.00001 -0.00250 0.00003 0.00003 -0.00009 137 3PZ 0.00079 -0.00211 0.00004 -0.00005 0.00001 138 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 139 4YY 0.00004 -0.00002 0.00000 0.00000 0.00000 140 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 141 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 142 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 145 2S 0.00004 -0.00217 0.00000 0.00000 0.00000 146 2PX 0.00002 -0.00313 0.00000 0.00000 0.00004 147 2PY 0.00013 0.00004 0.00000 0.00000 0.00000 148 2PZ 0.00009 -0.00217 0.00002 0.00000 -0.00001 149 3S 0.00010 0.00150 0.00006 -0.00007 0.00005 150 3PX -0.00003 -0.00198 -0.00008 -0.00007 0.00033 151 3PY 0.00105 -0.00017 0.00001 0.00000 -0.00001 152 3PZ 0.00014 0.00127 0.00026 -0.00002 -0.00022 153 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 155 4ZZ -0.00001 0.00050 0.00000 0.00000 0.00000 156 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00018 0.00000 0.00000 0.00000 158 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00024 -0.00127 0.00000 0.00000 -0.00007 160 2S 0.00225 0.01981 -0.00030 -0.00018 0.00166 161 2PX 0.00058 0.00426 0.00003 -0.00003 0.00058 162 2PY 0.00035 0.00819 -0.00007 -0.00005 0.00107 163 2PZ 0.00757 0.01551 -0.00038 -0.00029 0.00023 164 3S 0.00224 0.01208 -0.00096 -0.00038 0.00238 165 3PX 0.00009 0.00264 -0.00026 -0.00014 0.00065 166 3PY -0.00188 0.00064 0.00001 -0.00033 0.00047 167 3PZ 0.00560 0.00191 0.00004 -0.00006 -0.00049 168 4XX -0.00013 -0.00046 0.00002 0.00000 -0.00005 169 4YY -0.00035 -0.00095 -0.00001 0.00002 -0.00006 170 4ZZ 0.00081 0.00011 0.00000 -0.00008 0.00007 171 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 172 4XZ 0.00003 0.00003 0.00000 -0.00001 -0.00001 173 4YZ 0.00015 0.00018 -0.00003 0.00000 -0.00002 174 16 H 1S 0.00788 0.00546 0.00438 -0.00078 -0.00093 175 2S 0.00648 0.00406 0.00431 -0.00101 -0.00230 176 17 H 1S -0.00202 -0.00076 0.00000 0.00003 0.00000 177 2S -0.00759 -0.00160 0.00013 -0.00003 0.00003 178 18 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 179 2S 0.00301 0.00018 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 182 20 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 183 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 184 21 H 1S -0.00097 -0.00282 0.00000 0.00004 -0.00001 185 2S -0.00526 -0.00974 -0.00003 0.00065 -0.00038 186 22 H 1S -0.00277 -0.00020 0.00000 0.00002 0.00000 187 2S -0.00869 -0.00032 -0.00005 -0.00016 0.00020 188 23 H 1S 0.00711 0.02918 0.00062 -0.00087 0.00099 189 2S 0.00657 0.02844 0.00050 -0.00155 0.00172 96 97 98 99 100 96 4XY 0.00096 97 4XZ 0.00000 0.00130 98 4YZ 0.00000 0.00000 0.00091 99 11 C 1S 0.00000 0.00000 0.00000 2.05092 100 2S 0.00000 0.00000 0.00000 -0.01170 0.30682 101 2PX 0.00114 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00104 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.03425 0.22725 105 3PX 0.00074 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00072 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00141 0.00014 109 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00365 110 4ZZ 0.00000 0.00000 0.00000 -0.00129 -0.00249 111 4XY -0.00016 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.00012 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 115 2S 0.00000 0.00000 0.00001 -0.00019 0.00510 116 2PX 0.00000 0.00000 0.00000 -0.00012 0.00224 117 2PY 0.00000 0.00000 0.00003 -0.00024 0.00425 118 2PZ 0.00000 0.00000 0.00002 -0.00094 0.01883 119 3S 0.00001 0.00000 0.00005 -0.00008 0.00439 120 3PX 0.00002 -0.00002 0.00002 -0.00013 0.00143 121 3PY 0.00000 0.00000 0.00002 -0.00030 0.00328 122 3PZ 0.00001 -0.00001 0.00006 -0.00056 0.01093 123 4XX 0.00000 0.00000 0.00000 0.00000 -0.00025 124 4YY 0.00000 0.00000 0.00000 0.00001 -0.00028 125 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00172 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 127 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00027 128 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00072 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00005 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 134 3S -0.00001 0.00000 0.00001 0.00002 -0.00042 135 3PX 0.00000 0.00001 0.00000 0.00001 0.00002 136 3PY 0.00001 0.00001 0.00001 0.00000 -0.00003 137 3PZ -0.00001 -0.00002 0.00003 0.00012 -0.00177 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00001 0.00000 0.00000 0.00000 146 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00008 0.00000 0.00000 -0.00001 149 3S 0.00000 0.00006 0.00000 0.00001 -0.00036 150 3PX 0.00000 -0.00006 0.00000 0.00000 0.00006 151 3PY -0.00002 0.00001 -0.00005 0.00001 -0.00018 152 3PZ 0.00000 0.00029 0.00000 0.00001 -0.00042 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 -0.00002 -0.00005 0.00000 0.00000 160 2S 0.00007 0.00039 0.00082 0.00000 -0.00002 161 2PX 0.00004 0.00047 0.00023 0.00000 0.00000 162 2PY 0.00001 0.00020 0.00006 0.00000 -0.00008 163 2PZ 0.00021 0.00058 0.00129 0.00000 -0.00005 164 3S 0.00004 0.00013 0.00035 0.00002 -0.00040 165 3PX 0.00005 0.00053 0.00005 0.00001 -0.00010 166 3PY 0.00002 0.00001 0.00023 0.00005 -0.00095 167 3PZ 0.00003 0.00015 0.00018 0.00002 -0.00046 168 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 169 4YY 0.00000 -0.00001 0.00000 0.00000 0.00001 170 4ZZ 0.00001 -0.00007 -0.00007 0.00000 0.00000 171 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XZ 0.00002 -0.00005 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 174 16 H 1S 0.00196 0.00104 0.00021 0.00000 -0.00011 175 2S 0.00042 0.00029 0.00003 0.00009 -0.00166 176 17 H 1S 0.00003 0.00000 0.00003 -0.00166 0.02734 177 2S 0.00017 -0.00003 0.00015 -0.00064 0.00994 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 179 2S 0.00000 0.00000 -0.00001 0.00016 -0.00247 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00008 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 185 2S 0.00001 -0.00001 0.00010 0.00000 0.00006 186 22 H 1S 0.00005 0.00000 0.00000 -0.00170 0.02785 187 2S 0.00028 -0.00001 0.00002 -0.00043 0.00951 188 23 H 1S 0.00087 0.00338 0.00098 0.00000 -0.00013 189 2S 0.00021 0.00078 0.00021 0.00013 -0.00208 101 102 103 104 105 101 2PX 0.41189 102 2PY 0.00000 0.38123 103 2PZ 0.00000 0.00000 0.38896 104 3S 0.00000 0.00000 0.00000 0.30211 105 3PX 0.10594 0.00000 0.00000 0.00000 0.08584 106 3PY 0.00000 0.09886 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.10249 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00022 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00324 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00009 -0.00019 -0.00117 0.00013 -0.00008 115 2S 0.00176 0.00373 0.02396 0.00691 0.00179 116 2PX 0.00003 0.00070 0.00787 0.00562 0.00000 117 2PY 0.00094 -0.00061 0.01395 0.00984 0.00068 118 2PZ 0.00645 0.01261 0.04478 0.01742 0.00363 119 3S 0.00231 0.00319 0.02221 0.00013 0.00179 120 3PX 0.00002 0.00032 0.00378 0.00756 -0.00074 121 3PY 0.00013 -0.00170 0.00270 0.00650 -0.00003 122 3PZ 0.00150 0.00726 0.01199 -0.00032 0.00122 123 4XX 0.00003 -0.00003 -0.00056 -0.00076 -0.00020 124 4YY -0.00004 -0.00005 -0.00046 -0.00147 -0.00007 125 4ZZ 0.00057 0.00113 -0.00015 0.00324 0.00038 126 4XY 0.00002 0.00000 0.00023 0.00007 0.00002 127 4XZ 0.00055 0.00016 0.00036 0.00015 0.00045 128 4YZ 0.00018 0.00007 0.00127 0.00038 0.00004 129 13 C 1S 0.00000 0.00000 0.00000 0.00004 0.00004 130 2S -0.00007 0.00000 -0.00017 -0.00076 -0.00064 131 2PX 0.00000 0.00000 -0.00033 0.00005 0.00002 132 2PY 0.00000 0.00000 0.00000 0.00002 -0.00002 133 2PZ -0.00022 0.00000 -0.00022 -0.00379 -0.00115 134 3S -0.00083 -0.00002 -0.00011 0.00249 -0.00096 135 3PX 0.00015 -0.00002 -0.00079 0.00384 0.00004 136 3PY -0.00008 0.00019 -0.00014 -0.00018 -0.00013 137 3PZ -0.00219 0.00001 0.00070 -0.00951 -0.00300 138 4XX 0.00000 0.00000 0.00001 0.00010 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00012 -0.00003 140 4ZZ 0.00002 0.00000 0.00006 0.00018 0.00015 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00001 0.00000 0.00005 0.00008 0.00001 143 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 145 2S 0.00000 0.00000 -0.00001 -0.00039 -0.00005 146 2PX 0.00000 -0.00002 0.00001 -0.00025 0.00000 147 2PY 0.00000 0.00001 -0.00002 -0.00036 -0.00003 148 2PZ -0.00001 0.00000 -0.00002 -0.00017 -0.00005 149 3S -0.00014 -0.00023 -0.00137 -0.00468 -0.00064 150 3PX 0.00004 -0.00038 -0.00006 -0.00148 0.00000 151 3PY -0.00033 0.00008 -0.00076 -0.00259 -0.00082 152 3PZ -0.00003 0.00010 -0.00117 -0.00056 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 154 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00001 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 158 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00011 -0.00004 -0.00058 -0.00008 161 2PX 0.00000 0.00000 0.00000 -0.00039 0.00020 162 2PY -0.00001 -0.00027 -0.00004 -0.00335 -0.00018 163 2PZ 0.00000 -0.00017 -0.00006 0.00006 0.00002 164 3S -0.00011 -0.00123 0.00017 -0.00142 -0.00034 165 3PX -0.00004 -0.00020 -0.00019 -0.00184 0.00051 166 3PY 0.00000 -0.00107 0.00178 -0.00547 -0.00015 167 3PZ 0.00005 -0.00158 -0.00044 0.00200 0.00022 168 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 169 4YY 0.00000 0.00005 0.00000 0.00026 0.00001 170 4ZZ 0.00000 -0.00001 0.00000 -0.00011 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 173 4YZ 0.00000 0.00005 0.00000 0.00006 0.00000 174 16 H 1S -0.00012 -0.00032 0.00000 -0.00121 -0.00112 175 2S -0.00196 -0.00464 -0.00003 -0.00089 -0.00407 176 17 H 1S 0.04271 0.00964 0.04454 0.03402 0.02650 177 2S 0.02853 0.00579 0.02891 0.01331 0.02785 178 18 H 1S -0.00001 -0.00028 -0.00025 -0.00400 -0.00014 179 2S -0.00020 -0.00447 -0.00431 -0.01623 -0.00051 180 19 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 181 2S 0.00009 0.00001 0.00033 0.00142 0.00047 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 184 21 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 185 2S 0.00000 0.00029 0.00004 0.00130 0.00003 186 22 H 1S 0.07932 0.01251 0.00677 0.03034 0.05113 187 2S 0.05032 0.00742 0.00406 -0.00476 0.04889 188 23 H 1S -0.00008 -0.00033 -0.00008 -0.00222 -0.00056 189 2S -0.00121 -0.00487 -0.00080 -0.00794 -0.00243 106 107 108 109 110 106 3PY 0.08588 107 3PZ 0.00000 0.09075 108 4XX 0.00000 0.00000 0.00113 109 4YY 0.00000 0.00000 -0.00011 0.00121 110 4ZZ 0.00000 0.00000 -0.00006 -0.00011 0.00105 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00024 -0.00127 0.00000 0.00000 -0.00007 115 2S 0.00227 0.01979 -0.00030 -0.00018 0.00165 116 2PX 0.00058 0.00423 0.00003 -0.00003 0.00057 117 2PY 0.00033 0.00825 -0.00008 -0.00006 0.00108 118 2PZ 0.00763 0.01547 -0.00039 -0.00029 0.00022 119 3S 0.00226 0.01206 -0.00097 -0.00038 0.00238 120 3PX 0.00009 0.00262 -0.00026 -0.00014 0.00065 121 3PY -0.00190 0.00066 0.00001 -0.00034 0.00048 122 3PZ 0.00564 0.00190 0.00003 -0.00005 -0.00049 123 4XX -0.00013 -0.00046 0.00002 0.00000 -0.00005 124 4YY -0.00036 -0.00094 -0.00001 0.00002 -0.00006 125 4ZZ 0.00081 0.00011 0.00000 -0.00008 0.00007 126 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 127 4XZ 0.00003 0.00003 0.00000 -0.00001 -0.00001 128 4YZ 0.00015 0.00018 -0.00003 0.00000 -0.00002 129 13 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 130 2S 0.00003 -0.00216 0.00000 0.00000 0.00000 131 2PX 0.00002 -0.00313 0.00000 0.00000 0.00004 132 2PY 0.00013 0.00004 0.00000 0.00000 0.00000 133 2PZ 0.00009 -0.00216 0.00002 0.00000 -0.00001 134 3S 0.00009 0.00151 0.00006 -0.00007 0.00005 135 3PX -0.00002 -0.00198 -0.00008 -0.00007 0.00033 136 3PY 0.00105 -0.00016 0.00001 0.00000 -0.00001 137 3PZ 0.00013 0.00127 0.00026 -0.00002 -0.00022 138 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 140 4ZZ -0.00001 0.00050 0.00000 0.00000 0.00000 141 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00018 0.00000 0.00000 0.00000 143 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 145 2S -0.00022 -0.00032 0.00000 0.00000 0.00000 146 2PX -0.00053 0.00017 0.00000 0.00000 0.00000 147 2PY 0.00010 -0.00075 0.00000 0.00000 0.00000 148 2PZ 0.00006 -0.00016 0.00000 0.00000 0.00000 149 3S -0.00149 -0.00523 0.00004 0.00001 -0.00005 150 3PX -0.00157 -0.00028 0.00001 0.00001 -0.00002 151 3PY 0.00001 -0.00249 0.00003 0.00003 -0.00009 152 3PZ 0.00079 -0.00211 0.00004 -0.00005 0.00001 153 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 154 4YY 0.00004 -0.00002 0.00000 0.00000 0.00000 155 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 156 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 157 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 159 15 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 160 2S -0.00203 -0.00047 0.00000 0.00000 0.00000 161 2PX -0.00020 -0.00018 0.00000 0.00000 0.00000 162 2PY -0.00449 -0.00024 0.00000 0.00001 -0.00001 163 2PZ -0.00131 -0.00028 0.00000 0.00000 0.00000 164 3S -0.00425 0.00049 0.00001 0.00002 -0.00002 165 3PX -0.00084 -0.00062 0.00001 0.00003 -0.00004 166 3PY -0.00384 0.00275 -0.00005 0.00004 0.00006 167 3PZ -0.00215 -0.00015 0.00000 -0.00010 0.00006 168 4XX -0.00003 -0.00003 0.00000 0.00000 0.00000 169 4YY 0.00058 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00029 0.00001 0.00000 0.00000 0.00000 171 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 172 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00017 0.00001 0.00000 0.00000 0.00000 174 16 H 1S -0.00278 -0.00020 0.00000 0.00002 0.00000 175 2S -0.00870 -0.00031 -0.00005 -0.00015 0.00020 176 17 H 1S 0.00708 0.02915 0.00063 -0.00087 0.00098 177 2S 0.00654 0.02842 0.00050 -0.00155 0.00172 178 18 H 1S -0.00098 -0.00282 0.00000 0.00004 -0.00001 179 2S -0.00528 -0.00971 -0.00003 0.00065 -0.00038 180 19 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 181 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 184 21 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 185 2S 0.00301 0.00018 0.00000 0.00000 0.00000 186 22 H 1S 0.00785 0.00552 0.00438 -0.00079 -0.00093 187 2S 0.00644 0.00410 0.00431 -0.00102 -0.00230 188 23 H 1S -0.00203 -0.00076 0.00000 0.00003 0.00000 189 2S -0.00760 -0.00159 0.00013 -0.00003 0.00003 111 112 113 114 115 111 4XY 0.00095 112 4XZ 0.00000 0.00130 113 4YZ 0.00000 0.00000 0.00091 114 12 C 1S 0.00000 -0.00002 -0.00005 2.05499 115 2S 0.00007 0.00038 0.00083 -0.01343 0.32633 116 2PX 0.00004 0.00047 0.00023 0.00000 0.00000 117 2PY 0.00000 0.00020 0.00005 0.00000 0.00000 118 2PZ 0.00021 0.00058 0.00129 0.00000 0.00000 119 3S 0.00004 0.00013 0.00035 -0.03646 0.23617 120 3PX 0.00006 0.00054 0.00005 0.00000 0.00000 121 3PY 0.00001 0.00001 0.00023 0.00000 0.00000 122 3PZ 0.00003 0.00015 0.00018 0.00000 0.00000 123 4XX 0.00000 0.00000 -0.00002 -0.00090 -0.00921 124 4YY 0.00000 -0.00001 0.00000 -0.00145 0.00112 125 4ZZ 0.00001 -0.00007 -0.00007 -0.00111 -0.00519 126 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 127 4XZ 0.00002 -0.00005 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00054 130 2S 0.00000 0.00001 0.00000 -0.00058 0.01133 131 2PX 0.00000 -0.00001 0.00000 -0.00143 0.02095 132 2PY 0.00000 0.00000 0.00000 -0.00062 0.00932 133 2PZ 0.00000 0.00008 0.00000 -0.00090 0.01263 134 3S 0.00000 0.00006 0.00000 0.00070 0.00573 135 3PX 0.00000 -0.00006 0.00000 -0.00061 0.01225 136 3PY -0.00002 0.00001 -0.00005 -0.00036 0.00248 137 3PZ 0.00000 0.00029 0.00000 0.00035 0.00195 138 4XX 0.00000 0.00000 0.00000 -0.00003 0.00051 139 4YY 0.00000 0.00000 0.00000 0.00001 -0.00046 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 -0.00008 0.00083 142 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00097 143 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00068 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 -0.00030 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 149 3S -0.00001 0.00000 0.00001 -0.00002 -0.00118 150 3PX 0.00000 0.00001 0.00000 -0.00006 0.00040 151 3PY 0.00001 0.00001 0.00001 0.00010 -0.00274 152 3PZ -0.00001 -0.00002 0.00003 -0.00004 -0.00007 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00001 0.00000 -0.00002 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00003 0.00000 -0.00007 163 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 164 3S 0.00001 0.00000 0.00005 0.00007 -0.00089 165 3PX 0.00002 -0.00002 0.00002 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00002 0.00011 -0.00067 167 3PZ 0.00001 -0.00001 0.00007 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 175 2S 0.00028 -0.00001 0.00002 0.00000 0.00009 176 17 H 1S 0.00086 0.00338 0.00098 0.00000 -0.00019 177 2S 0.00021 0.00078 0.00021 0.00018 -0.00332 178 18 H 1S 0.00000 0.00000 0.00004 -0.00196 0.03098 179 2S 0.00001 -0.00001 0.00010 -0.00121 0.01237 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 181 2S 0.00000 -0.00001 0.00000 0.00026 -0.00341 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00013 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 186 22 H 1S 0.00195 0.00105 0.00021 0.00000 -0.00015 187 2S 0.00042 0.00029 0.00003 0.00020 -0.00288 188 23 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 189 2S 0.00017 -0.00003 0.00015 0.00000 0.00006 116 117 118 119 120 116 2PX 0.35438 117 2PY 0.00000 0.41150 118 2PZ 0.00000 0.00000 0.38398 119 3S 0.00000 0.00000 0.00000 0.30080 120 3PX 0.11186 0.00000 0.00000 0.00000 0.12483 121 3PY 0.00000 0.07408 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.09697 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00711 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00243 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00427 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00132 -0.00067 -0.00092 -0.00055 -0.00102 130 2S 0.02023 0.00933 0.01359 0.01142 0.01278 131 2PX -0.00055 0.01822 0.03422 0.02148 0.00241 132 2PY 0.01787 -0.00038 0.00930 0.00588 0.00815 133 2PZ 0.03920 0.00743 0.00060 0.01306 0.02064 134 3S 0.00752 0.01234 0.00723 -0.01479 -0.00311 135 3PX 0.00364 0.00804 0.01439 0.01147 0.01820 136 3PY 0.01208 0.00133 0.00368 0.00030 0.01056 137 3PZ 0.01597 0.00064 0.00348 0.00067 0.01519 138 4XX -0.00076 0.00066 0.00099 0.00113 -0.00122 139 4YY -0.00034 -0.00027 -0.00033 -0.00076 0.00007 140 4ZZ 0.00041 0.00025 -0.00055 -0.00044 0.00087 141 4XY 0.00020 -0.00002 0.00121 0.00045 0.00000 142 4XZ 0.00031 0.00104 -0.00005 0.00026 -0.00001 143 4YZ 0.00123 -0.00001 0.00005 0.00036 0.00030 144 14 C 1S 0.00000 0.00000 0.00000 0.00004 0.00004 145 2S -0.00011 -0.00024 -0.00005 -0.00122 -0.00090 146 2PX 0.00001 -0.00002 -0.00006 -0.00102 -0.00004 147 2PY -0.00025 -0.00052 -0.00010 -0.00147 -0.00125 148 2PZ -0.00008 -0.00005 0.00000 -0.00108 -0.00095 149 3S 0.00136 -0.00557 0.00025 -0.00157 0.00466 150 3PX -0.00041 -0.00006 -0.00025 -0.00090 -0.00291 151 3PY 0.00142 -0.00578 -0.00046 -0.00347 0.00394 152 3PZ 0.00025 0.00006 -0.00044 -0.00043 -0.00051 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00010 154 4YY 0.00001 0.00006 0.00002 0.00009 -0.00006 155 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00002 156 4XY 0.00000 0.00006 0.00004 0.00014 0.00001 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00005 0.00002 0.00000 0.00009 0.00018 159 15 C 1S 0.00000 0.00000 0.00000 0.00007 0.00000 160 2S 0.00000 -0.00007 0.00000 -0.00089 0.00000 161 2PX -0.00004 0.00000 0.00000 0.00000 -0.00148 162 2PY 0.00000 -0.00020 0.00000 -0.00117 0.00000 163 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 164 3S 0.00000 -0.00117 0.00000 -0.00468 0.00000 165 3PX -0.00148 0.00000 0.00000 0.00000 -0.00749 166 3PY 0.00000 0.00120 0.00000 -0.00139 0.00000 167 3PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 169 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 175 2S 0.00011 0.00015 0.00006 0.00041 0.00088 176 17 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 177 2S -0.00013 -0.00013 -0.00665 -0.00381 -0.00091 178 18 H 1S 0.00106 0.09693 0.00068 0.04241 0.00025 179 2S 0.00024 0.06457 0.00048 0.02339 -0.00063 180 19 H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 181 2S -0.00577 0.00001 -0.00550 -0.01508 -0.01065 182 20 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 183 2S 0.00023 0.00019 0.00011 0.00169 0.00167 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00006 0.00000 0.00020 0.00003 186 22 H 1S -0.00026 0.00000 -0.00029 -0.00231 -0.00205 187 2S -0.00584 -0.00012 -0.00246 -0.01154 -0.01240 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 189 2S 0.00001 0.00010 0.00023 0.00004 0.00006 121 122 123 124 125 121 3PY 0.05323 122 3PZ 0.00000 0.09657 123 4XX 0.00000 0.00000 0.00150 124 4YY 0.00000 0.00000 -0.00017 0.00186 125 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00058 -0.00032 -0.00004 0.00002 0.00000 130 2S 0.00673 0.00387 0.00058 -0.00045 -0.00019 131 2PX 0.00700 0.01530 -0.00099 -0.00024 0.00034 132 2PY -0.00072 0.00375 0.00080 -0.00025 0.00013 133 2PZ 0.00273 0.00258 0.00133 -0.00020 -0.00071 134 3S 0.00538 0.00231 0.00123 -0.00158 0.00062 135 3PX 0.00358 0.01267 -0.00161 -0.00023 0.00152 136 3PY 0.00090 -0.00004 0.00080 -0.00043 -0.00031 137 3PZ -0.00047 0.01139 0.00174 -0.00022 -0.00113 138 4XX 0.00038 0.00142 -0.00002 -0.00004 0.00005 139 4YY -0.00056 -0.00054 -0.00003 0.00004 -0.00005 140 4ZZ -0.00013 -0.00080 0.00002 -0.00006 0.00002 141 4XY 0.00002 0.00025 0.00000 0.00000 -0.00010 142 4XZ 0.00009 0.00002 0.00000 -0.00010 0.00001 143 4YZ 0.00001 0.00004 -0.00007 0.00000 -0.00002 144 14 C 1S 0.00006 0.00003 0.00000 0.00000 0.00000 145 2S -0.00155 -0.00048 0.00000 0.00003 0.00000 146 2PX -0.00010 -0.00104 -0.00001 0.00001 0.00001 147 2PY 0.00064 -0.00151 -0.00001 0.00014 -0.00001 148 2PZ -0.00066 -0.00021 0.00001 0.00000 0.00000 149 3S -0.00669 -0.00143 -0.00002 0.00046 -0.00017 150 3PX 0.00028 -0.00242 -0.00013 0.00005 0.00010 151 3PY -0.00163 -0.00328 -0.00004 0.00070 -0.00027 152 3PZ -0.00011 -0.00241 0.00017 -0.00004 -0.00007 153 4XX 0.00004 -0.00007 0.00000 0.00000 0.00000 154 4YY 0.00012 0.00006 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 156 4XY 0.00014 0.00012 0.00000 0.00000 0.00000 157 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00006 0.00002 0.00000 0.00000 0.00000 159 15 C 1S 0.00011 0.00000 0.00000 0.00000 0.00000 160 2S -0.00067 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00120 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00097 0.00000 0.00000 0.00000 164 3S -0.00137 0.00000 0.00001 0.00002 0.00001 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00481 0.00000 -0.00001 -0.00005 0.00001 167 3PZ 0.00000 -0.00447 0.00000 0.00000 0.00000 168 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 169 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 174 16 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 175 2S -0.00026 -0.00010 0.00000 -0.00001 0.00001 176 17 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 177 2S 0.00030 -0.01805 -0.00007 -0.00012 0.00070 178 18 H 1S 0.04297 0.00017 -0.00103 0.00754 -0.00119 179 2S 0.04179 -0.00011 -0.00176 0.00685 -0.00308 180 19 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 181 2S -0.00026 -0.00394 0.00015 -0.00035 0.00070 182 20 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 183 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 184 21 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 185 2S -0.00016 0.00001 0.00000 0.00000 0.00000 186 22 H 1S 0.00010 0.00032 0.00003 0.00000 0.00001 187 2S -0.00013 0.00540 0.00057 -0.00014 -0.00023 188 23 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 189 2S -0.00014 0.00192 0.00001 -0.00002 0.00000 126 127 128 129 130 126 4XY 0.00042 127 4XZ 0.00000 0.00069 128 4YZ 0.00000 0.00000 0.00065 129 13 C 1S -0.00008 -0.00012 -0.00006 2.05271 130 2S 0.00082 0.00116 0.00065 -0.01361 0.32495 131 2PX 0.00030 0.00034 0.00116 0.00000 0.00000 132 2PY -0.00003 0.00095 -0.00001 0.00000 0.00000 133 2PZ 0.00116 0.00003 0.00009 0.00000 0.00000 134 3S 0.00021 0.00039 0.00020 -0.02961 0.20118 135 3PX 0.00001 -0.00002 0.00018 0.00000 0.00000 136 3PY 0.00000 0.00016 -0.00002 0.00000 0.00000 137 3PZ 0.00013 0.00002 0.00003 0.00000 0.00000 138 4XX -0.00003 -0.00001 0.00000 -0.00113 -0.00672 139 4YY 0.00000 -0.00005 0.00000 -0.00134 -0.00218 140 4ZZ -0.00005 0.00001 -0.00002 -0.00127 -0.00380 141 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 143 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00047 145 2S 0.00001 0.00000 0.00001 -0.00047 0.00970 146 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 147 2PY 0.00006 -0.00001 0.00004 -0.00258 0.04008 148 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 3S 0.00008 -0.00002 0.00005 -0.00027 0.01147 150 3PX 0.00000 -0.00001 0.00005 0.00000 0.00000 151 3PY 0.00010 -0.00001 0.00006 -0.00172 0.02368 152 3PZ 0.00004 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 -0.00042 154 4YY 0.00000 0.00000 0.00000 -0.00026 0.00361 155 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 161 2PX 0.00000 0.00000 0.00000 0.00000 -0.00011 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 163 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 164 3S 0.00000 0.00000 0.00000 0.00004 -0.00122 165 3PX -0.00002 0.00000 0.00000 0.00004 -0.00089 166 3PY 0.00000 0.00000 0.00000 0.00006 -0.00155 167 3PZ 0.00000 0.00000 -0.00003 0.00003 -0.00048 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 177 2S 0.00000 0.00008 -0.00003 0.00000 -0.00006 178 18 H 1S 0.00009 0.00001 0.00008 0.00000 -0.00019 179 2S 0.00002 0.00000 0.00001 0.00019 -0.00267 180 19 H 1S 0.00000 0.00005 0.00000 -0.00198 0.03084 181 2S -0.00002 0.00009 -0.00002 -0.00120 0.01191 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 183 2S 0.00000 0.00000 0.00000 0.00019 -0.00265 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00013 186 22 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 187 2S -0.00001 0.00030 -0.00002 0.00000 0.00015 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 131 132 133 134 135 131 2PX 0.36898 132 2PY 0.00000 0.41333 133 2PZ 0.00000 0.00000 0.39025 134 3S 0.00000 0.00000 0.00000 0.25017 135 3PX 0.10337 0.00000 0.00000 0.00000 0.12005 136 3PY 0.00000 0.07887 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.09571 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00354 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00195 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00155 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 -0.00258 0.00000 -0.00027 0.00000 145 2S 0.00000 0.04008 0.00000 0.01148 0.00000 146 2PX 0.01116 0.00000 0.00000 0.00000 0.01911 147 2PY 0.00000 0.09681 0.00000 0.03097 0.00000 148 2PZ 0.00000 0.00000 0.00839 0.00001 0.00000 149 3S 0.00000 0.03099 -0.00001 -0.00963 0.00000 150 3PX 0.01910 0.00000 0.00000 0.00000 0.02602 151 3PY 0.00000 0.01764 0.00000 0.00843 0.00001 152 3PZ 0.00000 -0.00001 0.01656 0.00001 0.00000 153 4XX 0.00000 -0.00106 0.00000 -0.00148 0.00000 154 4YY 0.00000 0.00223 0.00000 0.00401 0.00000 155 4ZZ 0.00000 -0.00112 0.00000 -0.00135 0.00000 156 4XY 0.00201 0.00000 0.00000 0.00000 0.00097 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00210 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00006 160 2S -0.00001 -0.00030 -0.00005 -0.00118 0.00040 161 2PX 0.00001 -0.00025 -0.00008 0.00136 -0.00041 162 2PY -0.00002 -0.00053 -0.00005 -0.00557 -0.00005 163 2PZ -0.00006 -0.00010 0.00000 0.00025 -0.00025 164 3S -0.00102 -0.00148 -0.00108 -0.00157 -0.00090 165 3PX -0.00004 -0.00124 -0.00095 0.00466 -0.00294 166 3PY -0.00011 0.00064 -0.00066 -0.00670 0.00027 167 3PZ -0.00103 -0.00151 -0.00021 -0.00143 -0.00241 168 4XX -0.00001 -0.00001 0.00001 -0.00002 -0.00013 169 4YY 0.00001 0.00014 0.00000 0.00046 0.00005 170 4ZZ 0.00001 -0.00001 0.00000 -0.00017 0.00010 171 4XY 0.00000 0.00006 0.00001 0.00008 0.00000 172 4XZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 173 4YZ 0.00001 0.00004 0.00000 0.00005 0.00005 174 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 175 2S 0.00001 0.00001 -0.00001 0.00036 0.00036 176 17 H 1S 0.00000 0.00000 -0.00001 -0.00011 0.00013 177 2S 0.00013 0.00000 -0.00054 -0.00081 0.00059 178 18 H 1S -0.00019 -0.00047 -0.00007 -0.00450 -0.00159 179 2S -0.00256 -0.00650 -0.00039 -0.01535 -0.00583 180 19 H 1S 0.02434 0.02413 0.04943 0.04348 0.00827 181 2S 0.01600 0.01560 0.03421 0.03825 0.00515 182 20 H 1S -0.00007 -0.00057 -0.00007 -0.00417 0.00012 183 2S -0.00091 -0.00839 -0.00153 -0.01699 0.00059 184 21 H 1S 0.00000 0.00000 0.00000 0.00015 0.00000 185 2S 0.00003 0.00051 0.00001 0.00219 0.00017 186 22 H 1S 0.00000 0.00000 0.00000 0.00005 -0.00005 187 2S -0.00001 0.00002 0.00041 0.00079 -0.00099 188 23 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 189 2S -0.00002 -0.00001 0.00010 0.00051 -0.00015 136 137 138 139 140 136 3PY 0.06238 137 3PZ 0.00000 0.09333 138 4XX 0.00000 0.00000 0.00092 139 4YY 0.00000 0.00000 -0.00008 0.00114 140 4ZZ 0.00000 0.00000 0.00007 -0.00006 0.00089 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S -0.00172 0.00000 0.00000 -0.00026 0.00000 145 2S 0.02370 0.00000 -0.00042 0.00362 -0.00047 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.01764 0.00001 -0.00106 0.00223 -0.00112 148 2PZ 0.00000 0.01654 0.00000 0.00000 0.00000 149 3S 0.00846 -0.00001 -0.00148 0.00401 -0.00135 150 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00146 0.00000 -0.00163 0.00113 -0.00110 152 3PZ 0.00000 0.02466 0.00000 0.00000 0.00000 153 4XX -0.00163 0.00000 0.00001 -0.00004 0.00001 154 4YY 0.00113 0.00000 -0.00004 -0.00008 -0.00004 155 4ZZ -0.00110 0.00000 0.00001 -0.00004 0.00002 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00085 0.00000 0.00000 0.00000 159 15 C 1S 0.00010 -0.00004 0.00000 0.00000 0.00000 160 2S -0.00274 -0.00007 0.00000 0.00002 0.00000 161 2PX 0.00143 0.00025 0.00000 0.00001 0.00000 162 2PY -0.00580 0.00007 0.00000 0.00006 0.00000 163 2PZ -0.00045 -0.00044 0.00000 0.00002 0.00000 164 3S -0.00347 -0.00043 0.00000 0.00009 0.00005 165 3PX 0.00394 -0.00051 0.00010 -0.00006 -0.00002 166 3PY -0.00165 -0.00011 0.00004 0.00012 0.00000 167 3PZ -0.00328 -0.00242 -0.00007 0.00006 0.00005 168 4XX -0.00004 0.00017 0.00000 0.00000 0.00000 169 4YY 0.00070 -0.00004 0.00000 0.00000 0.00000 170 4ZZ -0.00027 -0.00007 0.00000 0.00000 0.00000 171 4XY 0.00010 0.00004 0.00000 0.00000 0.00000 172 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 173 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 175 2S 0.00040 -0.00010 0.00000 0.00000 0.00000 176 17 H 1S -0.00002 -0.00097 0.00000 0.00000 0.00000 177 2S -0.00011 -0.00406 0.00002 0.00000 -0.00004 178 18 H 1S -0.00036 -0.00043 -0.00001 0.00009 -0.00001 179 2S -0.00202 -0.00017 -0.00026 0.00097 -0.00025 180 19 H 1S 0.01004 0.02189 -0.00039 -0.00082 0.00159 181 2S 0.00742 0.02133 0.00025 -0.00134 0.00254 182 20 H 1S -0.00334 0.00018 0.00000 0.00002 0.00000 183 2S -0.01421 -0.00034 0.00011 -0.00017 0.00014 184 21 H 1S 0.00033 0.00000 0.00000 0.00000 0.00000 185 2S 0.00392 -0.00004 0.00000 -0.00001 -0.00001 186 22 H 1S 0.00005 0.00015 0.00000 0.00000 0.00000 187 2S 0.00047 0.00248 -0.00001 0.00000 -0.00001 188 23 H 1S -0.00002 0.00010 0.00000 0.00000 0.00000 189 2S -0.00030 0.00142 0.00000 0.00000 0.00000 141 142 143 144 145 141 4XY 0.00095 142 4XZ 0.00000 0.00067 143 4YZ 0.00000 0.00000 0.00117 144 14 C 1S 0.00000 0.00000 0.00000 2.05271 145 2S 0.00000 0.00000 0.00000 -0.01361 0.32497 146 2PX 0.00201 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00210 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.02960 0.20114 150 3PX 0.00097 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00084 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00113 -0.00673 154 4YY 0.00000 0.00000 0.00000 -0.00134 -0.00219 155 4ZZ 0.00000 0.00000 0.00000 -0.00128 -0.00379 156 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 -0.00022 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00058 160 2S 0.00002 0.00000 0.00001 -0.00054 0.01134 161 2PX 0.00000 0.00000 0.00005 -0.00131 0.02019 162 2PY 0.00006 0.00000 0.00002 -0.00067 0.00940 163 2PZ 0.00004 0.00000 0.00000 -0.00092 0.01358 164 3S 0.00014 0.00000 0.00009 -0.00055 0.01144 165 3PX 0.00001 0.00000 0.00018 -0.00101 0.01275 166 3PY 0.00014 0.00001 0.00006 -0.00059 0.00678 167 3PZ 0.00012 0.00000 0.00002 -0.00032 0.00386 168 4XX 0.00000 0.00000 0.00000 -0.00004 0.00057 169 4YY 0.00000 0.00000 0.00000 0.00002 -0.00045 170 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00019 171 4XY 0.00000 0.00000 0.00000 -0.00008 0.00083 172 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00116 173 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00066 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00015 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00001 -0.00001 0.00000 0.00001 178 18 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00000 179 2S 0.00009 -0.00008 0.00008 0.00000 0.00013 180 19 H 1S 0.00114 0.00171 0.00226 0.00000 -0.00017 181 2S 0.00027 0.00030 0.00053 0.00019 -0.00265 182 20 H 1S 0.00003 0.00000 0.00005 -0.00198 0.03084 183 2S 0.00012 0.00000 0.00026 -0.00120 0.01190 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 185 2S -0.00001 0.00000 0.00000 0.00019 -0.00267 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 146 147 148 149 150 146 2PX 0.36895 147 2PY 0.00000 0.41337 148 2PZ 0.00000 0.00000 0.39021 149 3S 0.00000 0.00000 0.00000 0.25002 150 3PX 0.10335 0.00000 0.00000 0.00000 0.11994 151 3PY 0.00000 0.07886 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.09564 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00354 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00197 0.00000 155 4ZZ 0.00000 0.00000 0.00000 -0.00154 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00143 -0.00063 -0.00090 0.00070 -0.00061 160 2S 0.02090 0.00939 0.01263 0.00575 0.01222 161 2PX -0.00059 0.01795 0.03910 0.00747 0.00369 162 2PY 0.01830 -0.00035 0.00748 0.01241 0.00806 163 2PZ 0.03412 0.00936 0.00059 0.00721 0.01434 164 3S 0.02142 0.00593 0.01307 -0.01470 0.01145 165 3PX 0.00244 0.00818 0.02057 -0.00314 0.01827 166 3PY 0.00703 -0.00074 0.00274 0.00543 0.00361 167 3PZ 0.01526 0.00377 0.00259 0.00232 0.01265 168 4XX -0.00099 0.00080 0.00132 0.00122 -0.00161 169 4YY -0.00023 -0.00025 -0.00019 -0.00157 -0.00022 170 4ZZ 0.00033 0.00013 -0.00071 0.00062 0.00152 171 4XY 0.00030 -0.00003 0.00117 0.00021 0.00001 172 4XZ 0.00033 0.00096 0.00003 0.00039 -0.00002 173 4YZ 0.00117 -0.00002 0.00009 0.00021 0.00018 174 16 H 1S 0.00000 0.00000 0.00000 0.00005 -0.00005 175 2S -0.00001 0.00002 0.00041 0.00079 -0.00100 176 17 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 177 2S -0.00002 -0.00001 0.00010 0.00052 -0.00015 178 18 H 1S 0.00000 0.00000 0.00000 0.00015 0.00000 179 2S 0.00003 0.00051 0.00001 0.00219 0.00018 180 19 H 1S -0.00007 -0.00057 -0.00007 -0.00417 0.00012 181 2S -0.00091 -0.00840 -0.00152 -0.01700 0.00059 182 20 H 1S 0.02438 0.02399 0.04953 0.04347 0.00829 183 2S 0.01603 0.01551 0.03428 0.03824 0.00517 184 21 H 1S -0.00019 -0.00048 -0.00007 -0.00450 -0.00158 185 2S -0.00255 -0.00652 -0.00039 -0.01535 -0.00581 186 22 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 187 2S 0.00001 0.00001 -0.00001 0.00036 0.00036 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00011 0.00013 189 2S 0.00013 0.00000 -0.00054 -0.00080 0.00059 151 152 153 154 155 151 3PY 0.06235 152 3PZ 0.00000 0.09324 153 4XX 0.00000 0.00000 0.00092 154 4YY 0.00000 0.00000 -0.00008 0.00114 155 4ZZ 0.00000 0.00000 0.00007 -0.00007 0.00089 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00036 0.00034 -0.00003 0.00001 0.00000 160 2S 0.00250 0.00197 0.00050 -0.00046 0.00001 161 2PX 0.01212 0.01591 -0.00076 -0.00033 0.00041 162 2PY 0.00130 0.00065 0.00066 -0.00027 0.00025 163 2PZ 0.00370 0.00349 0.00099 -0.00033 -0.00055 164 3S 0.00032 0.00072 0.00112 -0.00075 -0.00045 165 3PX 0.01059 0.01513 -0.00122 0.00008 0.00087 166 3PY 0.00089 -0.00047 0.00038 -0.00056 -0.00013 167 3PZ -0.00004 0.01140 0.00142 -0.00054 -0.00080 168 4XX 0.00080 0.00174 -0.00002 -0.00003 0.00002 169 4YY -0.00043 -0.00022 -0.00004 0.00004 -0.00006 170 4ZZ -0.00031 -0.00113 0.00005 -0.00005 0.00002 171 4XY 0.00000 0.00013 -0.00003 0.00000 -0.00005 172 4XZ 0.00016 0.00002 -0.00001 -0.00005 0.00001 173 4YZ -0.00002 0.00003 0.00000 0.00000 -0.00002 174 16 H 1S 0.00005 0.00015 0.00000 0.00000 0.00000 175 2S 0.00048 0.00247 -0.00001 0.00000 -0.00001 176 17 H 1S -0.00002 0.00010 0.00000 0.00000 0.00000 177 2S -0.00030 0.00142 0.00000 0.00000 0.00000 178 18 H 1S 0.00033 0.00000 0.00000 0.00000 0.00000 179 2S 0.00392 -0.00004 0.00000 -0.00001 -0.00001 180 19 H 1S -0.00334 0.00019 0.00000 0.00002 0.00000 181 2S -0.01421 -0.00033 0.00011 -0.00017 0.00014 182 20 H 1S 0.00998 0.02194 -0.00039 -0.00082 0.00160 183 2S 0.00738 0.02136 0.00026 -0.00135 0.00255 184 21 H 1S -0.00036 -0.00043 -0.00001 0.00009 -0.00001 185 2S -0.00204 -0.00017 -0.00025 0.00097 -0.00025 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00040 -0.00009 0.00000 0.00000 0.00000 188 23 H 1S -0.00002 -0.00096 0.00000 0.00000 0.00000 189 2S -0.00011 -0.00405 0.00002 0.00000 -0.00004 156 157 158 159 160 156 4XY 0.00095 157 4XZ 0.00000 0.00067 158 4YZ 0.00000 0.00000 0.00117 159 15 C 1S -0.00009 -0.00009 -0.00007 2.05498 160 2S 0.00084 0.00096 0.00068 -0.01344 0.32634 161 2PX 0.00020 0.00031 0.00124 0.00000 0.00000 162 2PY -0.00002 0.00105 -0.00001 0.00000 0.00000 163 2PZ 0.00121 -0.00005 0.00005 0.00000 0.00000 164 3S 0.00046 0.00026 0.00036 -0.03644 0.23607 165 3PX 0.00000 -0.00001 0.00030 0.00000 0.00000 166 3PY 0.00002 0.00009 0.00001 0.00000 0.00000 167 3PZ 0.00025 0.00002 0.00004 0.00000 0.00000 168 4XX 0.00000 0.00000 -0.00007 -0.00090 -0.00921 169 4YY 0.00000 -0.00010 0.00000 -0.00145 0.00112 170 4ZZ -0.00010 0.00001 -0.00002 -0.00111 -0.00518 171 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 172 4XZ -0.00001 0.00003 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 175 2S 0.00000 0.00000 0.00000 0.00020 -0.00287 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00006 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00002 180 19 H 1S 0.00003 0.00000 0.00005 0.00000 0.00000 181 2S 0.00012 0.00000 0.00026 0.00000 0.00013 182 20 H 1S 0.00113 0.00172 0.00226 0.00000 -0.00020 183 2S 0.00027 0.00030 0.00052 0.00026 -0.00342 184 21 H 1S 0.00004 -0.00001 0.00002 -0.00196 0.03098 185 2S 0.00009 -0.00008 0.00007 -0.00121 0.01238 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00009 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 189 2S 0.00000 -0.00001 -0.00001 0.00018 -0.00332 161 162 163 164 165 161 2PX 0.35439 162 2PY 0.00000 0.41152 163 2PZ 0.00000 0.00000 0.38402 164 3S 0.00000 0.00000 0.00000 0.30043 165 3PX 0.11191 0.00000 0.00000 0.00000 0.12492 166 3PY 0.00000 0.07408 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09696 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00711 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00243 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00427 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00026 0.00000 -0.00029 -0.00230 -0.00206 175 2S -0.00585 -0.00011 -0.00246 -0.01152 -0.01244 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 177 2S 0.00001 0.00010 0.00023 0.00004 0.00006 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00020 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 181 2S 0.00023 0.00019 0.00011 0.00169 0.00167 182 20 H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 183 2S -0.00577 0.00001 -0.00551 -0.01509 -0.01064 184 21 H 1S 0.00105 0.09691 0.00071 0.04240 0.00025 185 2S 0.00024 0.06456 0.00050 0.02341 -0.00063 186 22 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 187 2S 0.00011 0.00014 0.00006 0.00041 0.00088 188 23 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 189 2S -0.00013 -0.00012 -0.00666 -0.00380 -0.00091 166 167 168 169 170 166 3PY 0.05320 167 3PZ 0.00000 0.09658 168 4XX 0.00000 0.00000 0.00149 169 4YY 0.00000 0.00000 -0.00017 0.00186 170 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00009 0.00033 0.00003 0.00000 0.00001 175 2S -0.00013 0.00543 0.00057 -0.00014 -0.00023 176 17 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 177 2S -0.00015 0.00192 0.00001 -0.00002 0.00000 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00001 0.00000 0.00000 0.00000 180 19 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 181 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 182 20 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 183 2S -0.00027 -0.00393 0.00015 -0.00035 0.00070 184 21 H 1S 0.04296 0.00018 -0.00103 0.00754 -0.00119 185 2S 0.04178 -0.00010 -0.00176 0.00684 -0.00308 186 22 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 187 2S -0.00025 -0.00009 0.00000 -0.00001 0.00001 188 23 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 189 2S 0.00030 -0.01807 -0.00008 -0.00012 0.00070 171 172 173 174 175 171 4XY 0.00042 172 4XZ 0.00000 0.00069 173 4YZ 0.00000 0.00000 0.00065 174 16 H 1S 0.00000 0.00008 0.00000 0.21593 175 2S -0.00001 0.00030 -0.00002 0.11187 0.16630 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00041 177 2S 0.00000 0.00000 -0.00001 0.00039 0.00361 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 183 2S -0.00002 0.00009 -0.00002 0.00000 -0.00019 184 21 H 1S 0.00009 0.00001 0.00008 -0.00001 -0.00039 185 2S 0.00002 0.00000 0.00001 -0.00027 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00165 187 2S 0.00000 0.00000 0.00000 -0.00165 -0.00907 188 23 H 1S 0.00000 0.00002 0.00000 -0.00052 -0.00841 189 2S 0.00000 0.00008 -0.00003 -0.00818 -0.02547 176 177 178 179 180 176 17 H 1S 0.21529 177 2S 0.11393 0.15892 178 18 H 1S 0.00000 -0.00017 0.21714 179 2S -0.00015 -0.00034 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00105 0.21693 181 2S 0.00000 -0.00005 -0.00104 -0.00589 0.11782 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00000 0.00000 -0.00014 -0.00093 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 186 22 H 1S -0.00052 -0.00817 -0.00001 -0.00027 0.00000 187 2S -0.00841 -0.02545 -0.00039 -0.00001 0.00000 188 23 H 1S -0.00005 -0.00202 0.00000 0.00000 0.00000 189 2S -0.00202 -0.00836 0.00000 -0.00011 0.00000 181 182 183 184 185 181 2S 0.17163 182 20 H 1S -0.00093 0.21693 183 2S -0.00553 0.11783 0.17165 184 21 H 1S 0.00000 -0.00001 -0.00104 0.21713 185 2S -0.00014 -0.00105 -0.00590 0.11577 0.16496 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00019 0.00000 0.00002 0.00000 -0.00015 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 189 2S 0.00000 0.00000 -0.00005 -0.00017 -0.00034 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11186 0.16626 188 23 H 1S 0.00000 0.00041 0.21529 189 2S 0.00038 0.00361 0.11394 0.15894 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.72997 4 2PY 0.53058 5 2PZ 0.72497 6 3S 0.45533 7 3PX 0.24759 8 3PY 0.09849 9 3PZ 0.23705 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70392 18 2PX 0.59315 19 2PY 0.75713 20 2PZ 0.65423 21 3S 0.49511 22 3PX 0.25387 23 3PY 0.17405 24 3PZ 0.26757 25 4XX -0.00742 26 4YY 0.00528 27 4ZZ -0.00003 28 4XY 0.01111 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70396 33 2PX 0.59320 34 2PY 0.75705 35 2PZ 0.65435 36 3S 0.49485 37 3PX 0.25387 38 3PY 0.17393 39 3PZ 0.26765 40 4XX -0.00743 41 4YY 0.00525 42 4ZZ -0.00002 43 4XY 0.01113 44 4XZ 0.01090 45 4YZ 0.01425 46 4 H 1S 0.54013 47 2S 0.30935 48 5 H 1S 0.54161 49 2S 0.31782 50 6 H 1S 0.52971 51 2S 0.30215 52 7 H 1S 0.52970 53 2S 0.30211 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93698 57 2PY 0.96368 58 2PZ 1.01223 59 3S 1.00624 60 3PX 0.52120 61 3PY 0.55968 62 3PZ 0.56866 63 4XX 0.00128 64 4YY -0.00123 65 4ZZ -0.00483 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89931 71 2PX 0.93691 72 2PY 0.96343 73 2PZ 1.01254 74 3S 1.00627 75 3PX 0.52120 76 3PY 0.55952 77 3PZ 0.56897 78 4XX 0.00129 79 4YY -0.00121 80 4ZZ -0.00485 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00695 84 10 C 1S 1.99220 85 2S 0.68131 86 2PX 0.72497 87 2PY 0.68461 88 2PZ 0.69615 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27014 92 3PZ 0.28726 93 4XX 0.00504 94 4YY -0.00216 95 4ZZ -0.00062 96 4XY 0.00717 97 4XZ 0.00968 98 4YZ 0.00761 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72500 102 2PY 0.68459 103 2PZ 0.69613 104 3S 0.58933 105 3PX 0.33283 106 3PY 0.27006 107 3PZ 0.28728 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00969 113 4YZ 0.00762 114 12 C 1S 1.99262 115 2S 0.70382 116 2PX 0.61237 117 2PY 0.72531 118 2PZ 0.68242 119 3S 0.59632 120 3PX 0.32759 121 3PY 0.24315 122 3PZ 0.25793 123 4XX -0.01514 124 4YY 0.01156 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99191 130 2S 0.70499 131 2PX 0.64897 132 2PY 0.74791 133 2PZ 0.68318 134 3S 0.50004 135 3PX 0.32191 136 3PY 0.20210 137 3PZ 0.30109 138 4XX -0.01176 139 4YY 0.00155 140 4ZZ -0.00529 141 4XY 0.00869 142 4XZ 0.00540 143 4YZ 0.00997 144 14 C 1S 1.99191 145 2S 0.70503 146 2PX 0.64890 147 2PY 0.74799 148 2PZ 0.68315 149 3S 0.50001 150 3PX 0.32206 151 3PY 0.20196 152 3PZ 0.30107 153 4XX -0.01177 154 4YY 0.00154 155 4ZZ -0.00526 156 4XY 0.00869 157 4XZ 0.00540 158 4YZ 0.00997 159 15 C 1S 1.99262 160 2S 0.70385 161 2PX 0.61232 162 2PY 0.72539 163 2PZ 0.68250 164 3S 0.59606 165 3PX 0.32779 166 3PY 0.24306 167 3PZ 0.25794 168 4XX -0.01516 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00661 173 4YZ 0.00631 174 16 H 1S 0.53198 175 2S 0.32147 176 17 H 1S 0.52953 177 2S 0.32408 178 18 H 1S 0.53359 179 2S 0.34360 180 19 H 1S 0.53307 181 2S 0.35111 182 20 H 1S 0.53307 183 2S 0.35110 184 21 H 1S 0.53358 185 2S 0.34362 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.52952 189 2S 0.32410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669039 -0.058184 -0.058167 0.366211 0.360634 0.005647 2 C -0.058184 4.923840 0.490226 0.003986 0.004881 0.381030 3 C -0.058167 0.490226 4.923584 0.003978 0.004893 -0.042174 4 H 0.366211 0.003986 0.003978 0.618357 -0.072757 0.000082 5 H 0.360634 0.004881 0.004893 -0.072757 0.665476 -0.000394 6 H 0.005647 0.381030 -0.042174 0.000082 -0.000394 0.540788 7 H 0.005651 -0.042184 0.381024 0.000081 -0.000393 -0.000191 8 O 0.255602 -0.039175 0.230707 -0.035476 -0.050924 0.002500 9 O 0.255709 0.230579 -0.039169 -0.035487 -0.050927 -0.036740 10 C -0.000448 -0.014396 -0.004076 0.000065 0.000525 0.000285 11 C -0.000444 -0.004165 -0.014441 0.000065 0.000520 0.000466 12 C 0.000260 0.109787 -0.006331 -0.000074 0.000715 -0.018683 13 C -0.000127 -0.017005 -0.022863 0.000006 -0.000062 -0.004217 14 C -0.000126 -0.022807 -0.016790 0.000006 -0.000061 0.002103 15 C 0.000262 -0.006315 0.109531 -0.000074 0.000712 0.001041 16 H -0.000292 0.000553 -0.010526 0.000259 -0.001805 -0.000050 17 H -0.000014 0.002067 0.000341 -0.000002 0.000088 -0.000059 18 H -0.000038 -0.008921 0.001103 0.000000 0.000009 -0.000384 19 H 0.000000 0.000629 -0.000075 0.000000 0.000000 0.000299 20 H 0.000000 -0.000073 0.000633 0.000000 0.000000 0.000020 21 H -0.000038 0.001096 -0.008885 0.000000 0.000009 -0.000033 22 H -0.000290 -0.010484 0.000554 0.000258 -0.001798 0.000522 23 H -0.000014 0.000341 0.002061 -0.000002 0.000088 0.000003 7 8 9 10 11 12 1 C 0.005651 0.255602 0.255709 -0.000448 -0.000444 0.000260 2 C -0.042184 -0.039175 0.230579 -0.014396 -0.004165 0.109787 3 C 0.381024 0.230707 -0.039169 -0.004076 -0.014441 -0.006331 4 H 0.000081 -0.035476 -0.035487 0.000065 0.000065 -0.000074 5 H -0.000393 -0.050924 -0.050927 0.000525 0.000520 0.000715 6 H -0.000191 0.002500 -0.036740 0.000285 0.000466 -0.018683 7 H 0.540623 -0.036727 0.002501 0.000456 0.000286 0.001040 8 O -0.036727 8.190462 -0.042482 -0.004502 0.000323 -0.000390 9 O 0.002501 -0.042482 8.190674 0.000317 -0.004490 -0.010807 10 C 0.000456 -0.004502 0.000317 5.060543 0.333673 -0.033017 11 C 0.000286 0.000323 -0.004490 0.333673 5.060597 0.374443 12 C 0.001040 -0.000390 -0.010807 -0.033017 0.374443 4.999416 13 C 0.002110 0.000475 0.000583 -0.031227 -0.023505 0.553236 14 C -0.004212 0.000577 0.000473 -0.023533 -0.031233 -0.043920 15 C -0.018578 -0.010786 -0.000387 0.374515 -0.033031 -0.022709 16 H 0.000522 0.013092 0.000124 0.352734 -0.027668 0.001384 17 H 0.000003 -0.000028 0.000029 -0.034051 0.375813 -0.039431 18 H -0.000034 -0.000011 0.000524 0.005215 -0.051194 0.361909 19 H 0.000020 0.000001 -0.000014 -0.000155 0.005697 -0.052129 20 H 0.000297 -0.000014 0.000001 0.005699 -0.000156 0.006078 21 H -0.000376 0.000523 -0.000011 -0.051205 0.005215 0.000136 22 H -0.000050 0.000123 0.013061 -0.027678 0.352762 -0.033814 23 H -0.000059 0.000029 -0.000028 0.375833 -0.034071 0.002390 13 14 15 16 17 18 1 C -0.000127 -0.000126 0.000262 -0.000292 -0.000014 -0.000038 2 C -0.017005 -0.022807 -0.006315 0.000553 0.002067 -0.008921 3 C -0.022863 -0.016790 0.109531 -0.010526 0.000341 0.001103 4 H 0.000006 0.000006 -0.000074 0.000259 -0.000002 0.000000 5 H -0.000062 -0.000061 0.000712 -0.001805 0.000088 0.000009 6 H -0.004217 0.002103 0.001041 -0.000050 -0.000059 -0.000384 7 H 0.002110 -0.004212 -0.018578 0.000522 0.000003 -0.000034 8 O 0.000475 0.000577 -0.010786 0.013092 -0.000028 -0.000011 9 O 0.000583 0.000473 -0.000387 0.000124 0.000029 0.000524 10 C -0.031227 -0.023533 0.374515 0.352734 -0.034051 0.005215 11 C -0.023505 -0.031233 -0.033031 -0.027668 0.375813 -0.051194 12 C 0.553236 -0.043920 -0.022709 0.001384 -0.039431 0.361909 13 C 4.906586 0.509928 -0.043972 0.001075 -0.005873 -0.042418 14 C 0.509928 4.905900 0.553597 0.003488 0.001692 0.007381 15 C -0.043972 0.553597 4.999125 -0.033809 0.002378 0.000138 16 H 0.001075 0.003488 -0.033809 0.605961 0.004407 -0.000156 17 H -0.005873 0.001692 0.002378 0.004407 0.602083 -0.000657 18 H -0.042418 0.007381 0.000138 -0.000156 -0.000657 0.613636 19 H 0.367140 -0.051737 0.006076 0.000017 -0.000050 -0.007993 20 H -0.051764 0.367123 -0.052125 -0.000199 -0.000001 -0.000145 21 H 0.007378 -0.042415 0.361917 -0.000665 -0.000112 -0.000004 22 H 0.003497 0.001072 0.001393 -0.012410 -0.042558 -0.000667 23 H 0.001684 -0.005855 -0.039441 -0.042583 -0.012448 -0.000112 19 20 21 22 23 1 C 0.000000 0.000000 -0.000038 -0.000290 -0.000014 2 C 0.000629 -0.000073 0.001096 -0.010484 0.000341 3 C -0.000075 0.000633 -0.008885 0.000554 0.002061 4 H 0.000000 0.000000 0.000000 0.000258 -0.000002 5 H 0.000000 0.000000 0.000009 -0.001798 0.000088 6 H 0.000299 0.000020 -0.000033 0.000522 0.000003 7 H 0.000020 0.000297 -0.000376 -0.000050 -0.000059 8 O 0.000001 -0.000014 0.000523 0.000123 0.000029 9 O -0.000014 0.000001 -0.000011 0.013061 -0.000028 10 C -0.000155 0.005699 -0.051205 -0.027678 0.375833 11 C 0.005697 -0.000156 0.005215 0.352762 -0.034071 12 C -0.052129 0.006078 0.000136 -0.033814 0.002390 13 C 0.367140 -0.051764 0.007378 0.003497 0.001684 14 C -0.051737 0.367123 -0.042415 0.001072 -0.005855 15 C 0.006076 -0.052125 0.361917 0.001393 -0.039441 16 H 0.000017 -0.000199 -0.000665 -0.012410 -0.042583 17 H -0.000050 -0.000001 -0.000112 -0.042558 -0.012448 18 H -0.007993 -0.000145 -0.000004 -0.000667 -0.000112 19 H 0.624206 -0.007408 -0.000145 -0.000199 -0.000001 20 H -0.007408 0.624234 -0.007996 0.000017 -0.000050 21 H -0.000145 -0.007996 0.613632 -0.000156 -0.000656 22 H -0.000199 0.000017 -0.000156 0.605915 0.004403 23 H -0.000001 -0.000050 -0.000656 0.004403 0.602112 Mulliken charges: 1 1 C 0.199167 2 C 0.074694 3 C 0.074863 4 H 0.150518 5 H 0.140572 6 H 0.168140 7 H 0.168187 8 O -0.473898 9 O -0.474035 10 C -0.285574 11 C -0.285465 12 C -0.149487 13 C -0.110664 14 C -0.110648 15 C -0.149458 16 H 0.146546 17 H 0.146384 18 H 0.122817 19 H 0.115821 20 H 0.115830 21 H 0.122792 22 H 0.146523 23 H 0.146373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490257 2 C 0.242834 3 C 0.243051 8 O -0.473898 9 O -0.474035 10 C 0.007346 11 C 0.007443 12 C -0.026670 13 C 0.005156 14 C 0.005182 15 C -0.026666 APT charges: 1 1 C 0.788499 2 C 0.345408 3 C 0.346088 4 H -0.078405 5 H -0.070699 6 H 0.008091 7 H 0.008219 8 O -0.678824 9 O -0.678172 10 C 0.068939 11 C 0.068950 12 C 0.123878 13 C -0.099744 14 C -0.098643 15 C 0.123159 16 H -0.021288 17 H -0.041884 18 H -0.027085 19 H 0.001936 20 H 0.001886 21 H -0.027101 22 H -0.021303 23 H -0.041906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.353498 3 C 0.354307 8 O -0.678824 9 O -0.678172 10 C 0.005746 11 C 0.005763 12 C 0.096793 13 C -0.097808 14 C -0.096757 15 C 0.096058 Electronic spatial extent (au): = 1462.9121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0607 YY= -66.2576 ZZ= -61.0978 XY= -0.0028 XZ= 2.5912 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7856 ZZ= 3.3743 XY= -0.0028 XZ= 2.5912 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3377 YYY= 0.0089 ZZZ= -4.5878 XYY= -4.5856 XXY= -0.0140 XXZ= 2.3230 XZZ= 4.2933 YZZ= -0.0049 YYZ= -4.6297 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3973 YYYY= -454.0224 ZZZZ= -400.8085 XXXY= -0.0329 XXXZ= 25.2351 YYYX= 0.0022 YYYZ= -0.0028 ZZZX= -1.4159 ZZZY= 0.0203 XXYY= -270.3163 XXZZ= -230.4642 YYZZ= -137.0174 XXYZ= -0.0203 YYXZ= 2.4748 ZZXY= 0.0054 N-N= 6.505288994176D+02 E-N=-2.466026400354D+03 KE= 4.958566935830D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176874 29.026248 2 O -19.176790 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186445 15.888587 7 O -10.186401 15.885927 8 O -10.180368 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876098 11 O -10.168859 15.885779 12 O -1.107166 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400526 15 O -0.765909 1.721694 16 O -0.733693 1.473748 17 O -0.728676 1.513930 18 O -0.643758 1.895225 19 O -0.614530 1.756573 20 O -0.603985 1.457175 21 O -0.584674 1.408520 22 O -0.532371 1.336105 23 O -0.511528 1.178853 24 O -0.494177 0.996015 25 O -0.470195 1.352498 26 O -0.446715 1.573900 27 O -0.443552 1.142347 28 O -0.441057 1.574356 29 O -0.405579 1.357448 30 O -0.397902 1.212971 31 O -0.389632 1.719237 32 O -0.384145 1.292249 33 O -0.373276 1.574754 34 O -0.355256 2.367225 35 O -0.348812 1.413608 36 O -0.328582 1.796802 37 O -0.319425 1.469982 38 O -0.317077 1.391315 39 O -0.286256 1.368488 40 O -0.198003 1.279582 41 O -0.185595 1.798709 42 V -0.006984 1.479553 43 V 0.010187 1.673680 44 V 0.083777 0.939946 45 V 0.112321 0.984369 46 V 0.119130 1.770337 47 V 0.122480 1.842259 48 V 0.123162 1.000579 49 V 0.135171 1.073486 50 V 0.144248 1.535402 51 V 0.145258 1.041245 52 V 0.163938 1.653302 53 V 0.171446 1.388483 54 V 0.177646 1.367717 55 V 0.192701 1.270983 56 V 0.197764 2.353167 57 V 0.203003 1.219662 58 V 0.228845 1.314914 59 V 0.236117 1.143503 60 V 0.242708 1.412218 61 V 0.249120 1.439821 62 V 0.304392 1.683466 63 V 0.313626 1.479590 64 V 0.326620 1.752156 65 V 0.370134 2.525741 66 V 0.432160 1.929596 67 V 0.473977 1.814286 68 V 0.477968 1.842630 69 V 0.491398 1.615939 70 V 0.508290 2.036168 71 V 0.523166 2.095738 72 V 0.546525 2.522294 73 V 0.547876 1.756231 74 V 0.548670 2.108265 75 V 0.568901 2.371435 76 V 0.579349 2.171828 77 V 0.607436 2.323775 78 V 0.613357 1.950970 79 V 0.618231 1.942512 80 V 0.636311 2.358936 81 V 0.663093 2.521652 82 V 0.678634 2.531995 83 V 0.712837 2.399546 84 V 0.722932 2.418546 85 V 0.740945 2.512554 86 V 0.751906 2.579642 87 V 0.775356 2.174170 88 V 0.795757 2.393663 89 V 0.798768 2.614787 90 V 0.810679 2.533395 91 V 0.828476 2.500819 92 V 0.842047 2.285595 93 V 0.854433 2.766089 94 V 0.864511 2.706374 95 V 0.880610 2.597148 96 V 0.884456 2.489905 97 V 0.885201 2.710108 98 V 0.887091 2.868269 99 V 0.898058 2.577304 100 V 0.913819 2.700631 101 V 0.937170 2.656059 102 V 0.940292 2.589340 103 V 0.951223 2.714885 104 V 1.007941 2.256273 105 V 1.014400 2.335826 106 V 1.022973 2.836227 107 V 1.027215 2.465419 108 V 1.092064 3.076145 109 V 1.099190 2.654734 110 V 1.114149 2.822997 111 V 1.149196 2.615992 112 V 1.151830 2.999903 113 V 1.189419 2.470838 114 V 1.204056 2.548073 115 V 1.251288 2.394806 116 V 1.264412 2.522653 117 V 1.367264 2.620225 118 V 1.370429 2.851718 119 V 1.398330 2.557532 120 V 1.427119 2.655577 121 V 1.432157 2.569742 122 V 1.438582 2.643541 123 V 1.475732 2.604509 124 V 1.492050 2.727396 125 V 1.526430 2.731792 126 V 1.585294 2.729149 127 V 1.639978 2.848185 128 V 1.661070 2.867780 129 V 1.720430 2.847730 130 V 1.723418 2.956003 131 V 1.758449 2.890025 132 V 1.770892 3.084060 133 V 1.794195 3.089677 134 V 1.860004 3.080330 135 V 1.877766 3.223110 136 V 1.885335 3.369048 137 V 1.908418 3.243841 138 V 1.935593 3.247679 139 V 1.958248 3.419638 140 V 1.976510 3.549564 141 V 1.978368 3.699681 142 V 1.981026 3.551172 143 V 2.000548 3.502621 144 V 2.019374 3.666180 145 V 2.041560 3.521424 146 V 2.088884 3.490908 147 V 2.120238 3.689723 148 V 2.140800 3.517724 149 V 2.160262 3.640867 150 V 2.230083 3.505894 151 V 2.254873 3.549588 152 V 2.262043 3.557656 153 V 2.279840 3.600131 154 V 2.291950 3.680098 155 V 2.309565 3.817511 156 V 2.318537 3.601926 157 V 2.371176 3.779123 158 V 2.401507 3.844961 159 V 2.434365 3.875147 160 V 2.448093 3.771407 161 V 2.451442 3.854182 162 V 2.484074 3.927507 163 V 2.522286 3.909409 164 V 2.545394 4.007173 165 V 2.598895 4.362563 166 V 2.627398 4.427839 167 V 2.645173 4.262164 168 V 2.675696 4.223218 169 V 2.692957 4.304559 170 V 2.694420 4.369004 171 V 2.736156 4.291628 172 V 2.765949 4.303105 173 V 2.803872 4.577586 174 V 2.866859 4.485898 175 V 2.879928 4.651868 176 V 2.944565 4.768112 177 V 3.105783 4.916603 178 V 3.131184 4.838722 179 V 4.006250 10.862553 180 V 4.105738 10.794548 181 V 4.127668 10.147715 182 V 4.252015 10.394800 183 V 4.268096 10.250045 184 V 4.362049 10.479288 185 V 4.370186 10.258826 186 V 4.448557 10.340488 187 V 4.489352 10.367763 188 V 4.649642 10.705338 189 V 4.874500 11.552503 Total kinetic energy from orbitals= 4.958566935830D+02 Exact polarizability: 121.190 -0.012 96.577 6.401 -0.005 86.091 Approx polarizability: 204.012 -0.058 180.116 8.214 0.012 127.239 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 --- -528.8354 -6.5856 0.0002 0.0008 0.0011 1.4595 Low frequencies --- 12.4861 98.4888 123.0310 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6358478 5.1134786 9.0321575 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 -- -528.8354 98.4840 123.0273 Red. masses -- 6.9479 4.2689 2.4713 Frc consts -- 1.1448 0.0244 0.0220 IR Inten -- 0.4128 0.0098 10.0897 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 -0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 0.02 4 1 0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 -0.63 5 1 0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 -0.06 6 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 7 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 0.04 0.00 0.01 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 10 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 11 6 0.00 0.00 -0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 12 6 -0.33 0.08 0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 13 6 -0.01 0.06 0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 14 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 15 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.02 -0.01 0.00 -0.03 16 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 17 1 0.11 -0.02 0.11 0.07 -0.10 -0.02 0.05 0.01 -0.02 18 1 -0.16 0.06 0.05 0.31 -0.06 0.07 -0.01 0.00 -0.03 19 1 0.16 -0.01 -0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 20 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 21 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 23 1 0.11 0.02 0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 4 5 6 A A A Frequencies -- 135.1238 172.9929 200.0028 Red. masses -- 4.5131 4.0393 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4470 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.01 -0.09 -0.01 -0.02 0.00 4 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 5 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 6 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 7 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 10 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 11 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 12 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 13 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 14 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 15 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 16 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 17 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 18 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 19 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 20 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 21 1 0.29 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 22 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 23 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 7 8 9 A A A Frequencies -- 244.2492 278.3640 369.6401 Red. masses -- 6.9585 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3915 0.2561 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 5 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 6 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 7 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 10 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 11 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 12 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 13 6 -0.02 0.12 0.04 -0.25 0.00 0.08 0.04 0.00 -0.12 14 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 15 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 16 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 17 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 18 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 19 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 20 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 21 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 22 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8355 539.4766 592.9185 Red. masses -- 4.7171 4.0279 3.8967 Frc consts -- 0.7168 0.6907 0.8071 IR Inten -- 6.5689 0.8392 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 3 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.20 0.00 0.19 4 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 6 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.23 -0.04 -0.22 7 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 8 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 9 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 10 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.05 11 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.07 0.04 12 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.11 -0.03 0.01 13 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.03 -0.06 0.17 14 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.07 -0.16 15 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.10 -0.04 -0.01 16 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 17 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.12 18 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.01 -0.02 19 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.18 0.03 0.34 20 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 21 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.03 0.02 22 1 -0.02 0.10 0.17 0.08 0.09 0.12 -0.06 0.08 0.25 23 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 13 14 15 A A A Frequencies -- 595.6453 707.3972 745.7547 Red. masses -- 5.4294 1.2350 5.6454 Frc consts -- 1.1349 0.3641 1.8498 IR Inten -- 0.8931 31.6081 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 2 6 -0.06 -0.02 0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 3 6 -0.04 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 4 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 5 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 6 1 -0.21 0.00 0.15 -0.26 0.06 0.19 0.14 0.22 0.04 7 1 -0.19 0.00 0.13 -0.26 -0.06 0.19 0.14 -0.22 0.04 8 8 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 10 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 11 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 12 6 0.01 0.31 -0.02 0.02 -0.05 -0.01 -0.01 0.01 0.01 13 6 0.14 0.03 0.16 -0.04 0.02 0.04 -0.03 0.01 0.04 14 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 15 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 16 1 -0.09 0.04 0.05 0.00 -0.02 -0.02 0.03 0.04 -0.07 17 1 -0.13 -0.11 -0.19 -0.01 -0.01 -0.02 0.05 0.04 0.05 18 1 0.05 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 19 1 0.04 -0.21 0.06 0.31 -0.03 -0.24 0.27 -0.07 -0.22 20 1 0.02 0.21 0.09 0.31 0.03 -0.24 0.27 0.07 -0.22 21 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 22 1 -0.09 -0.04 0.03 0.00 0.02 -0.02 0.03 -0.04 -0.07 23 1 -0.15 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.8976 811.9939 834.9244 Red. masses -- 1.2027 1.8122 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7245 0.0034 19.2683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 4 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 5 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 6 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 7 1 0.37 0.21 -0.32 -0.17 -0.05 0.21 -0.36 -0.21 0.42 8 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 10 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 11 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 12 6 -0.02 0.05 0.00 0.02 0.07 -0.01 -0.02 -0.02 0.01 13 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 14 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 15 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 16 1 0.07 0.09 -0.16 0.00 -0.04 -0.11 -0.02 -0.01 0.05 17 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.01 0.15 18 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.11 19 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.05 -0.18 20 1 0.22 0.09 -0.21 0.15 0.00 -0.18 -0.14 -0.04 0.18 21 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 22 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.06 23 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1721 855.6437 875.8241 Red. masses -- 2.2453 1.4315 3.2611 Frc consts -- 0.9338 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 0.08 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 6 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 7 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.34 0.38 -0.19 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 11 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 12 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 13 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 14 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 15 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 16 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 17 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.01 0.03 0.00 18 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 19 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.15 0.13 0.01 -0.09 20 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.14 0.01 0.10 21 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 22 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.03 -0.06 23 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8052 948.6920 961.8722 Red. masses -- 2.2213 3.1666 1.2951 Frc consts -- 1.1193 1.6792 0.7060 IR Inten -- 0.6114 48.4096 1.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 6 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.13 -0.20 -0.15 7 1 0.01 0.10 -0.11 -0.39 0.19 -0.06 0.12 0.20 -0.15 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 10 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 11 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 12 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.00 0.06 13 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.05 14 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.02 -0.04 15 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 16 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 17 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 -0.15 0.02 18 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 19 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.26 0.10 0.21 20 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.23 -0.09 0.19 21 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.49 0.07 -0.16 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.02 0.01 23 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.01 25 26 27 A A A Frequencies -- 962.4941 1007.0639 1012.0980 Red. masses -- 1.7849 5.4120 1.7601 Frc consts -- 0.9742 3.2339 1.0623 IR Inten -- 12.9536 19.6500 7.3903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 2 6 0.01 0.02 -0.01 -0.21 0.06 -0.19 0.02 -0.02 -0.01 3 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 4 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 5 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 6 1 0.07 0.05 0.00 -0.15 0.24 -0.08 -0.08 0.01 0.05 7 1 -0.08 0.03 0.02 -0.15 -0.24 -0.08 0.08 0.01 -0.05 8 8 0.00 -0.03 0.00 0.05 -0.17 0.02 0.01 0.01 0.00 9 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 10 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 11 6 -0.02 0.04 0.06 0.01 -0.02 0.00 0.02 0.03 0.08 12 6 -0.01 -0.10 0.01 -0.02 0.03 0.04 0.05 -0.09 -0.04 13 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 14 6 -0.03 0.04 0.12 0.00 0.00 -0.03 0.08 0.06 0.05 15 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 16 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 17 1 0.06 0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 18 1 0.11 -0.11 0.01 0.23 -0.01 -0.02 -0.49 0.00 0.33 19 1 -0.50 0.13 0.32 -0.08 0.01 0.03 0.15 -0.03 -0.27 20 1 0.53 0.14 -0.34 -0.09 -0.01 0.04 -0.15 -0.02 0.27 21 1 -0.16 -0.12 0.00 0.24 0.00 -0.03 0.48 0.00 -0.33 22 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 23 1 -0.06 0.07 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2391 1053.6269 1071.1443 Red. masses -- 2.7682 1.9942 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1874 5.9494 96.9883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 2 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 3 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 4 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 5 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 6 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.17 7 1 -0.01 -0.13 0.08 -0.06 0.00 -0.03 0.29 -0.50 0.16 8 8 0.01 0.00 0.01 0.02 0.01 0.01 0.07 0.00 0.06 9 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 10 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 11 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 12 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 13 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 14 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 15 6 0.05 -0.14 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 16 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 17 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 18 1 0.15 0.16 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 19 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 20 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 21 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 22 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 23 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.3102 1111.4538 1158.1772 Red. masses -- 3.1548 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6404 0.6258 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 5 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 6 1 0.59 -0.11 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 7 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 8 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 10 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 11 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 12 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 13 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 14 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 15 6 0.02 -0.01 -0.02 0.04 -0.01 0.06 0.00 0.00 0.00 16 1 0.01 0.04 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 17 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 18 1 0.04 -0.03 -0.02 0.10 0.03 0.31 0.02 0.00 0.02 19 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 20 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 21 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 22 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 23 1 0.05 -0.01 0.08 -0.03 -0.24 -0.12 0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5333 1184.7898 1206.2030 Red. masses -- 1.1419 1.1712 1.8406 Frc consts -- 0.9440 0.9687 1.5778 IR Inten -- 45.3480 1.6466 208.3138 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.01 0.00 0.00 0.09 0.00 0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.06 -0.05 0.05 4 1 0.04 0.00 0.06 0.01 0.02 0.01 0.09 0.00 0.09 5 1 -0.05 0.00 -0.01 -0.01 -0.02 0.00 -0.03 0.00 0.03 6 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 0.31 0.18 7 1 0.00 -0.03 0.04 0.00 -0.01 0.01 0.31 -0.31 0.18 8 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.10 -0.02 -0.08 9 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.10 0.02 -0.08 10 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 11 6 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 12 6 0.03 0.01 0.02 -0.04 -0.03 -0.05 0.01 0.01 0.00 13 6 -0.02 -0.02 -0.02 0.02 0.03 0.01 0.00 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.02 0.04 -0.02 0.00 -0.01 0.00 15 6 0.01 0.00 0.00 0.05 -0.04 0.05 0.01 -0.01 0.00 16 1 -0.06 -0.27 -0.18 -0.02 -0.11 -0.07 -0.02 -0.01 -0.02 17 1 0.01 -0.01 0.04 0.01 -0.11 0.05 0.07 -0.27 0.20 18 1 0.24 0.03 0.44 -0.25 -0.04 -0.38 -0.10 0.00 -0.18 19 1 -0.20 -0.44 -0.18 0.13 0.28 0.11 0.10 0.23 0.09 20 1 -0.14 0.30 -0.12 -0.19 0.42 -0.17 0.10 -0.23 0.09 21 1 0.13 -0.01 0.28 0.32 -0.05 0.52 -0.10 0.00 -0.18 22 1 -0.06 0.29 -0.19 0.00 0.00 0.00 -0.02 0.01 -0.02 23 1 0.02 0.04 0.06 0.00 -0.10 -0.04 0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1208.0872 1236.3032 1298.8915 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0165 22.2942 3.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 4 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 6 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 0.03 0.05 0.02 7 1 0.02 -0.03 0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 8 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 12 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 16 1 0.00 -0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 17 1 0.00 0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 18 1 0.01 0.00 0.01 0.10 -0.02 0.03 0.01 0.01 0.04 19 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 20 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 21 1 -0.01 0.00 -0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 22 1 0.00 -0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 23 1 0.00 0.01 0.00 -0.11 -0.41 -0.33 -0.04 -0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2777 1318.7102 1371.3545 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0260 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 5 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 6 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 7 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 8 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 11 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 12 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 13 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 14 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 15 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 16 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 17 1 -0.01 0.05 -0.03 -0.07 0.23 -0.18 0.08 -0.24 0.18 18 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 19 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 20 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 21 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 22 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 23 1 0.01 0.05 0.03 -0.07 -0.22 -0.17 -0.08 -0.24 -0.19 43 44 45 A A A Frequencies -- 1403.4402 1453.8246 1464.5465 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1955 1.6845 IR Inten -- 2.7749 81.0587 4.2243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.06 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 0.02 -0.01 -0.01 0.00 0.64 0.00 5 1 0.00 -0.04 0.00 -0.02 -0.01 0.01 0.00 0.70 0.00 6 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.13 0.05 7 1 -0.01 0.00 0.01 -0.38 0.15 -0.17 -0.10 0.14 -0.05 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 11 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 12 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 13 6 0.01 0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 14 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 15 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 16 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 17 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 18 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 -0.01 19 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 20 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 21 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 22 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8100 1521.1389 1540.2781 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0372 1.3318 6.2127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 5 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 6 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 7 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 12 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 13 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 14 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 15 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 16 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 17 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 18 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 19 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 20 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 21 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 22 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 23 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5839 1583.0547 1601.7092 Red. masses -- 2.9916 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0816 7.1346 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 5 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 6 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 7 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 8 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 11 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 12 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 13 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.15 -0.12 -0.16 14 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 15 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.15 0.08 -0.17 16 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 17 1 0.28 0.09 0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 18 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 19 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.44 0.04 20 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 21 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 22 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 23 1 0.28 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 52 53 54 A A A Frequencies -- 3017.4032 3020.9615 3036.3283 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5778 106.8582 72.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 1 0.00 0.00 0.00 0.52 0.00 -0.12 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 11 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 17 1 0.46 -0.22 -0.47 0.02 -0.01 -0.02 -0.45 0.21 0.46 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 23 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.1698 3069.0895 3087.3668 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.3753 7.6601 35.9317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 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 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 5 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 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 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 11 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 1 0.06 -0.02 0.02 0.63 -0.25 0.18 0.60 -0.24 0.18 17 1 0.00 0.00 0.00 -0.06 0.04 0.08 0.12 -0.07 -0.14 18 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 22 1 0.06 0.02 0.02 -0.62 -0.24 -0.18 0.61 0.24 0.18 23 1 0.00 0.00 0.00 0.07 0.04 -0.09 0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4876 3159.2491 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9188 5.7985 49.5603 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 1 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 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 13 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.03 14 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 0.02 0.02 0.03 15 6 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 16 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.01 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 18 1 0.05 0.50 -0.04 0.07 0.63 -0.06 -0.05 -0.48 0.04 19 1 0.25 -0.25 0.35 0.15 -0.15 0.21 0.25 -0.25 0.36 20 1 -0.25 -0.25 -0.35 0.15 0.15 0.22 -0.25 -0.25 -0.36 21 1 -0.05 0.50 0.05 0.07 -0.63 -0.06 0.05 -0.49 -0.04 22 1 0.02 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8061 3290.8949 3307.6493 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7690 0.0869 1.5882 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 -0.02 0.04 -0.05 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.18 -0.44 0.54 0.17 -0.42 0.51 7 1 0.00 0.00 0.00 -0.18 -0.42 -0.52 0.18 0.44 0.54 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.30 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.856391782.091221902.42931 X 0.99987 0.00000 0.01598 Y 0.00001 1.00000 -0.00022 Z -0.01598 0.00022 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01271 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.5 (Joules/Mol) 121.69826 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.01 194.41 248.90 287.76 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.14 1575.91 1599.13 1666.36 1704.28 1704.65 1735.45 1738.17 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.36 4346.48 4368.59 4404.34 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.566 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431196D-73 -73.365325 -168.929905 Total V=0 0.691847D+16 15.840010 36.472970 Vib (Bot) 0.912949D-87 -87.039553 -200.415978 Vib (Bot) 1 0.208447D+01 0.318997 0.734517 Vib (Bot) 2 0.165990D+01 0.220081 0.506755 Vib (Bot) 3 0.150676D+01 0.178043 0.409960 Vib (Bot) 4 0.116379D+01 0.065875 0.151683 Vib (Bot) 5 0.996962D+00 -0.001321 -0.003043 Vib (Bot) 6 0.801224D+00 -0.096246 -0.221614 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369211 Vib (Bot) 8 0.492652D+00 -0.307460 -0.707953 Vib (Bot) 9 0.321377D+00 -0.492985 -1.135140 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224760 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371717 Vib (Bot) 12 0.251808D+00 -0.598931 -1.379089 Vib (V=0) 0.146481D+03 2.165782 4.986897 Vib (V=0) 1 0.264360D+01 0.422196 0.972143 Vib (V=0) 2 0.223357D+01 0.348999 0.803600 Vib (V=0) 3 0.208755D+01 0.319637 0.735991 Vib (V=0) 4 0.176665D+01 0.247151 0.569087 Vib (V=0) 5 0.161532D+01 0.208258 0.479531 Vib (V=0) 6 0.144444D+01 0.159698 0.367719 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120193D+01 0.079879 0.183929 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640691D+06 5.806649 13.370302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000171 0.000003129 -0.000000307 2 6 0.000047689 0.000000911 -0.000017021 3 6 -0.000053922 -0.000008223 0.000017117 4 1 -0.000000108 0.000003758 -0.000000397 5 1 -0.000003826 -0.000000085 0.000002763 6 1 -0.000012927 0.000000212 0.000010334 7 1 0.000011968 -0.000000020 -0.000011262 8 8 0.000012356 0.000001961 -0.000003276 9 8 -0.000009329 0.000001427 0.000003598 10 6 -0.000001030 0.000002240 0.000014539 11 6 0.000000462 0.000002932 -0.000007454 12 6 -0.000031317 -0.000009544 0.000010173 13 6 0.000027221 0.000002941 0.000006660 14 6 -0.000029527 0.000005719 -0.000005982 15 6 0.000037729 -0.000008561 -0.000008780 16 1 -0.000003166 -0.000000294 -0.000007973 17 1 0.000000273 0.000000369 0.000001804 18 1 0.000008721 -0.000001734 -0.000006770 19 1 0.000001592 0.000000700 -0.000001634 20 1 -0.000000837 0.000001221 0.000001027 21 1 -0.000010339 -0.000001846 0.000004982 22 1 0.000006813 0.000001833 -0.000001597 23 1 0.000001332 0.000000953 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053922 RMS 0.000013110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017936 RMS 0.000003536 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56593 -0.56482 -0.16962 0.16957 0.14504 D35 D15 D19 R5 D85 1 -0.14488 -0.11842 0.11836 0.11436 -0.11061 Angle between quadratic step and forces= 67.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033610 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R2 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R3 2.69187 0.00000 0.00000 -0.00008 -0.00008 2.69180 R4 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R7 2.63242 0.00000 0.00000 -0.00022 -0.00022 2.63221 R8 4.37376 0.00000 0.00000 0.00208 0.00208 4.37584 R9 2.03569 0.00001 0.00000 0.00005 0.00005 2.03574 R10 2.63197 0.00001 0.00000 0.00023 0.00023 2.63220 R11 4.37796 -0.00001 0.00000 -0.00201 -0.00201 4.37595 R12 4.44253 0.00000 0.00000 -0.00136 -0.00136 4.44116 R13 4.44276 -0.00001 0.00000 -0.00161 -0.00161 4.44115 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.86307 0.00001 0.00000 0.00010 0.00010 2.86316 R16 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R17 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R18 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R19 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R20 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R21 2.62043 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R22 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R23 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R24 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R25 2.62017 0.00002 0.00000 0.00012 0.00012 2.62029 R26 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R27 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91610 0.00000 0.00000 0.00006 0.00006 1.91615 A3 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A4 1.91781 0.00000 0.00000 0.00007 0.00007 1.91788 A5 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A6 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A7 2.21817 0.00000 0.00000 0.00036 0.00036 2.21853 A8 1.90206 0.00001 0.00000 0.00021 0.00021 1.90228 A9 1.86477 0.00000 0.00000 -0.00046 -0.00046 1.86430 A10 1.99431 0.00000 0.00000 0.00021 0.00021 1.99452 A11 1.54483 0.00000 0.00000 -0.00069 -0.00069 1.54415 A12 1.86566 0.00000 0.00000 -0.00009 -0.00009 1.86557 A13 2.21888 0.00000 0.00000 -0.00034 -0.00034 2.21854 A14 1.90251 -0.00001 0.00000 -0.00023 -0.00023 1.90228 A15 1.86383 0.00000 0.00000 0.00046 0.00046 1.86428 A16 1.99476 0.00000 0.00000 -0.00023 -0.00023 1.99452 A17 1.54344 0.00000 0.00000 0.00068 0.00068 1.54413 A18 1.86542 0.00000 0.00000 0.00015 0.00015 1.86558 A19 1.82351 0.00000 0.00000 0.00047 0.00047 1.82398 A20 1.82373 0.00000 0.00000 0.00026 0.00026 1.82399 A21 1.05512 0.00000 0.00000 0.00041 0.00041 1.05553 A22 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A23 1.86552 0.00000 0.00000 -0.00007 -0.00007 1.86544 A24 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A25 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A26 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A27 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91099 A28 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A29 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A30 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A31 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A32 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A33 1.87936 0.00000 0.00000 0.00010 0.00010 1.87947 A34 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A35 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A36 1.63627 0.00000 0.00000 -0.00047 -0.00047 1.63580 A37 1.72776 0.00000 0.00000 -0.00042 -0.00042 1.72735 A38 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A39 2.09853 0.00000 0.00000 0.00024 0.00024 2.09877 A40 2.01633 0.00000 0.00000 0.00011 0.00011 2.01644 A41 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A42 2.06725 0.00001 0.00000 0.00015 0.00015 2.06741 A43 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A44 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09053 A45 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A46 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A47 2.09932 0.00000 0.00000 0.00007 0.00007 2.09938 A48 1.63534 0.00000 0.00000 0.00043 0.00043 1.63577 A49 1.72692 0.00000 0.00000 0.00041 0.00041 1.72733 A50 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A51 2.09898 0.00000 0.00000 -0.00020 -0.00020 2.09878 A52 2.01653 0.00000 0.00000 -0.00009 -0.00009 2.01644 A53 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A54 2.15597 0.00000 0.00000 -0.00029 -0.00029 2.15568 A55 2.15567 0.00000 0.00000 0.00001 0.00001 2.15568 D1 -2.59470 0.00000 0.00000 0.00018 0.00018 -2.59452 D2 2.59488 0.00000 0.00000 -0.00036 -0.00036 2.59452 D3 -0.48263 0.00000 0.00000 0.00031 0.00031 -0.48232 D4 -1.57623 0.00000 0.00000 -0.00023 -0.00023 -1.57646 D5 1.57618 0.00000 0.00000 0.00028 0.00028 1.57646 D6 0.48257 0.00000 0.00000 -0.00026 -0.00026 0.48232 D7 -2.24023 0.00000 0.00000 -0.00068 -0.00068 -2.24092 D8 1.92799 0.00000 0.00000 -0.00079 -0.00079 1.92720 D9 -0.15766 0.00000 0.00000 -0.00073 -0.00073 -0.15839 D10 2.24052 0.00000 0.00000 0.00040 0.00040 2.24092 D11 -1.92754 0.00000 0.00000 0.00035 0.00035 -1.92720 D12 0.15801 0.00000 0.00000 0.00038 0.00038 0.15839 D13 -0.00228 0.00001 0.00000 0.00224 0.00224 -0.00003 D14 2.50682 0.00000 0.00000 0.00081 0.00081 2.50763 D15 -1.76690 0.00001 0.00000 0.00111 0.00111 -1.76580 D16 -2.50852 0.00000 0.00000 0.00087 0.00087 -2.50766 D17 0.00058 -0.00001 0.00000 -0.00057 -0.00057 0.00001 D18 2.01003 0.00000 0.00000 -0.00027 -0.00027 2.00976 D19 1.76467 0.00001 0.00000 0.00110 0.00110 1.76577 D20 -2.00942 0.00000 0.00000 -0.00033 -0.00033 -2.00975 D21 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D22 -0.09904 0.00001 0.00000 0.00011 0.00011 -0.09893 D23 -2.69465 0.00000 0.00000 -0.00113 -0.00113 -2.69578 D24 1.91038 0.00000 0.00000 -0.00037 -0.00037 1.91001 D25 1.13259 0.00000 0.00000 0.00014 0.00014 1.13273 D26 -0.98660 0.00000 0.00000 0.00008 0.00008 -0.98653 D27 -3.11391 0.00000 0.00000 0.00014 0.00014 -3.11377 D28 -2.90790 0.00000 0.00000 0.00018 0.00018 -2.90772 D29 1.25609 0.00000 0.00000 0.00011 0.00011 1.25621 D30 -0.87121 0.00000 0.00000 0.00018 0.00018 -0.87103 D31 -0.90172 0.00000 0.00000 0.00017 0.00017 -0.90155 D32 -3.02091 0.00000 0.00000 0.00010 0.00010 -3.02081 D33 1.13497 0.00000 0.00000 0.00017 0.00017 1.13513 D34 0.09812 0.00001 0.00000 0.00080 0.00080 0.09892 D35 2.69628 0.00000 0.00000 -0.00047 -0.00047 2.69581 D36 -1.91031 0.00000 0.00000 0.00031 0.00031 -1.91000 D37 -1.13287 0.00000 0.00000 0.00012 0.00012 -1.13275 D38 0.98643 0.00000 0.00000 0.00008 0.00008 0.98651 D39 3.11363 0.00000 0.00000 0.00012 0.00012 3.11375 D40 2.90756 0.00000 0.00000 0.00014 0.00014 2.90770 D41 -1.25632 0.00000 0.00000 0.00010 0.00010 -1.25622 D42 0.87088 0.00000 0.00000 0.00014 0.00014 0.87102 D43 0.90138 0.00000 0.00000 0.00015 0.00015 0.90154 D44 3.02068 0.00000 0.00000 0.00011 0.00011 3.02079 D45 -1.13530 0.00000 0.00000 0.00015 0.00015 -1.13515 D46 -1.26777 0.00000 0.00000 -0.00002 -0.00002 -1.26779 D47 0.45431 0.00000 0.00000 0.00010 0.00010 0.45442 D48 1.26672 0.00000 0.00000 0.00103 0.00103 1.26775 D49 -0.45500 0.00000 0.00000 0.00056 0.00056 -0.45444 D50 -0.00099 0.00000 0.00000 0.00096 0.00096 -0.00003 D51 2.08808 0.00000 0.00000 0.00107 0.00107 2.08915 D52 -2.16105 0.00000 0.00000 0.00103 0.00103 -2.16002 D53 2.15903 0.00000 0.00000 0.00093 0.00093 2.15996 D54 -2.03508 0.00000 0.00000 0.00103 0.00103 -2.03404 D55 -0.00103 0.00000 0.00000 0.00100 0.00100 -0.00003 D56 -2.09023 0.00000 0.00000 0.00102 0.00102 -2.08921 D57 -0.00115 0.00000 0.00000 0.00112 0.00112 -0.00003 D58 2.03290 0.00000 0.00000 0.00108 0.00108 2.03398 D59 1.22236 0.00000 0.00000 -0.00016 -0.00016 1.22219 D60 -0.56832 0.00000 0.00000 -0.00087 -0.00087 -0.56918 D61 3.01195 0.00000 0.00000 0.00006 0.00006 3.01201 D62 -0.95848 0.00000 0.00000 -0.00015 -0.00015 -0.95863 D63 -2.74915 0.00000 0.00000 -0.00086 -0.00086 -2.75001 D64 0.83111 0.00000 0.00000 0.00007 0.00007 0.83118 D65 -2.95564 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D66 1.53688 0.00000 0.00000 -0.00088 -0.00088 1.53600 D67 -1.16604 0.00000 0.00000 0.00005 0.00005 -1.16599 D68 -0.41980 0.00000 0.00000 -0.00049 -0.00049 -0.42029 D69 1.77175 0.00000 0.00000 -0.00048 -0.00048 1.77127 D70 -2.49166 0.00000 0.00000 -0.00054 -0.00054 -2.49221 D71 -1.22199 0.00000 0.00000 -0.00019 -0.00019 -1.22218 D72 0.57016 0.00000 0.00000 -0.00092 -0.00092 0.56923 D73 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01200 D74 2.95605 0.00000 0.00000 -0.00023 -0.00023 2.95582 D75 -1.53499 0.00000 0.00000 -0.00096 -0.00096 -1.53595 D76 1.16598 0.00000 0.00000 0.00003 0.00003 1.16601 D77 0.95885 0.00000 0.00000 -0.00021 -0.00021 0.95865 D78 2.75100 0.00000 0.00000 -0.00094 -0.00094 2.75006 D79 -0.83122 0.00000 0.00000 0.00004 0.00004 -0.83117 D80 0.42135 0.00000 0.00000 -0.00100 -0.00100 0.42034 D81 -1.77026 0.00000 0.00000 -0.00095 -0.00095 -1.77121 D82 2.49329 0.00000 0.00000 -0.00103 -0.00103 2.49226 D83 1.13893 0.00000 0.00000 -0.00009 -0.00009 1.13884 D84 -1.75957 0.00000 0.00000 -0.00035 -0.00035 -1.75991 D85 -0.60161 0.00000 0.00000 0.00067 0.00067 -0.60094 D86 2.78308 0.00000 0.00000 0.00041 0.00041 2.78349 D87 2.99667 0.00000 0.00000 -0.00036 -0.00036 2.99630 D88 0.09817 0.00000 0.00000 -0.00062 -0.00062 0.09755 D89 0.00057 -0.00001 0.00000 -0.00056 -0.00056 0.00001 D90 -2.89976 0.00000 0.00000 -0.00026 -0.00026 -2.90002 D91 2.90033 0.00000 0.00000 -0.00031 -0.00031 2.90003 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.13872 0.00000 0.00000 -0.00010 -0.00010 -1.13882 D94 0.60030 0.00000 0.00000 0.00061 0.00061 0.60091 D95 -2.99594 0.00000 0.00000 -0.00035 -0.00035 -2.99629 D96 1.76035 0.00000 0.00000 -0.00041 -0.00041 1.75994 D97 -2.78381 0.00000 0.00000 0.00030 0.00030 -2.78351 D98 -0.09686 0.00000 0.00000 -0.00066 -0.00066 -0.09752 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-6.567386D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.393 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3145 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0772 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3167 -DE/DX = 0.0 ! ! R12 R(5,16) 2.3509 -DE/DX = 0.0 ! ! R13 R(5,22) 2.351 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0956 -DE/DX = 0.0 ! ! R17 R(10,23) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5152 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0989 -DE/DX = 0.0 ! ! R20 R(11,22) 1.0955 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3867 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4078 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0883 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3865 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.0594 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7842 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7906 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.8827 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.8908 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3917 -DE/DX = 0.0 ! ! A7 A(3,2,6) 127.0917 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9802 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8433 -DE/DX = 0.0 ! ! A10 A(6,2,9) 114.2653 -DE/DX = 0.0 ! ! A11 A(6,2,12) 88.5125 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8942 -DE/DX = 0.0 ! ! A13 A(2,3,7) 127.1323 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.0061 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.7895 -DE/DX = 0.0 ! ! A16 A(7,3,8) 114.2912 -DE/DX = 0.0 ! ! A17 A(7,3,15) 88.4327 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8809 -DE/DX = 0.0 ! ! A19 A(1,5,16) 104.4795 -DE/DX = 0.0 ! ! A20 A(1,5,22) 104.4922 -DE/DX = 0.0 ! ! A21 A(16,5,22) 60.454 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8814 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8861 -DE/DX = 0.0 ! ! A24 A(11,10,15) 112.7288 -DE/DX = 0.0 ! ! A25 A(11,10,16) 111.6652 -DE/DX = 0.0 ! ! A26 A(11,10,23) 109.2784 -DE/DX = 0.0 ! ! A27 A(15,10,16) 109.4943 -DE/DX = 0.0 ! ! A28 A(15,10,23) 107.6893 -DE/DX = 0.0 ! ! A29 A(16,10,23) 105.6654 -DE/DX = 0.0 ! ! A30 A(10,11,12) 112.7321 -DE/DX = 0.0 ! ! A31 A(10,11,17) 109.2798 -DE/DX = 0.0 ! ! A32 A(10,11,22) 111.6634 -DE/DX = 0.0 ! ! A33 A(12,11,17) 107.6795 -DE/DX = 0.0 ! ! A34 A(12,11,22) 109.495 -DE/DX = 0.0 ! ! A35 A(17,11,22) 105.6714 -DE/DX = 0.0 ! ! A36 A(2,12,11) 93.7515 -DE/DX = 0.0 ! ! A37 A(2,12,13) 98.9936 -DE/DX = 0.0 ! ! A38 A(2,12,18) 99.6523 -DE/DX = 0.0 ! ! A39 A(11,12,13) 120.2371 -DE/DX = 0.0 ! ! A40 A(11,12,18) 115.5272 -DE/DX = 0.0 ! ! A41 A(13,12,18) 119.218 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.4449 -DE/DX = 0.0 ! ! A43 A(12,13,19) 120.2898 -DE/DX = 0.0 ! ! A44 A(14,13,19) 119.7804 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.4627 -DE/DX = 0.0 ! ! A46 A(13,14,20) 119.7777 -DE/DX = 0.0 ! ! A47 A(15,14,20) 120.2819 -DE/DX = 0.0 ! ! A48 A(3,15,10) 93.698 -DE/DX = 0.0 ! ! A49 A(3,15,14) 98.9451 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.6502 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.263 -DE/DX = 0.0 ! ! A52 A(10,15,21) 115.5389 -DE/DX = 0.0 ! ! A53 A(14,15,21) 119.2267 -DE/DX = 0.0 ! ! A54 A(5,16,10) 123.5279 -DE/DX = 0.0 ! ! A55 A(5,22,11) 123.5107 -DE/DX = 0.0 ! ! D1 D(4,1,5,16) -148.6655 -DE/DX = 0.0 ! ! D2 D(4,1,5,22) 148.6757 -DE/DX = 0.0 ! ! D3 D(8,1,5,16) -27.6525 -DE/DX = 0.0 ! ! D4 D(8,1,5,22) -90.3112 -DE/DX = 0.0 ! ! D5 D(9,1,5,16) 90.3082 -DE/DX = 0.0 ! ! D6 D(9,1,5,22) 27.6494 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) -128.356 -DE/DX = 0.0 ! ! D8 D(5,1,8,3) 110.4656 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0332 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) 128.3721 -DE/DX = 0.0 ! ! D11 D(5,1,9,2) -110.4401 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0535 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) -0.1304 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 143.6305 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) -101.2361 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) -143.7278 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0331 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) 115.1665 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) 101.108 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) -115.1311 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) 0.0023 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6747 -DE/DX = 0.0 ! ! D23 D(6,2,9,1) -154.3922 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) 109.4566 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) 64.8926 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) -56.5282 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) -178.4138 -DE/DX = 0.0 ! ! D28 D(6,2,12,11) -166.6102 -DE/DX = 0.0 ! ! D29 D(6,2,12,13) 71.9689 -DE/DX = 0.0 ! ! D30 D(6,2,12,18) -49.9167 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) -51.6647 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) -173.0855 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) 65.0289 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6218 -DE/DX = 0.0 ! ! D35 D(7,3,8,1) 154.4856 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) -109.4525 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) -64.9089 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) 56.5182 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.3979 -DE/DX = 0.0 ! ! D40 D(7,3,15,10) 166.591 -DE/DX = 0.0 ! ! D41 D(7,3,15,14) -71.982 -DE/DX = 0.0 ! ! D42 D(7,3,15,21) 49.8977 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) 51.6454 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) 173.0725 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) -65.0478 -DE/DX = 0.0 ! ! D46 D(1,5,16,10) -72.6381 -DE/DX = 0.0 ! ! D47 D(22,5,16,10) 26.0303 -DE/DX = 0.0 ! ! D48 D(1,5,22,11) 72.5775 -DE/DX = 0.0 ! ! D49 D(16,5,22,11) -26.0693 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0569 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 119.6385 -DE/DX = 0.0 ! ! D52 D(15,10,11,22) -123.819 -DE/DX = 0.0 ! ! D53 D(16,10,11,12) 123.7033 -DE/DX = 0.0 ! ! D54 D(16,10,11,17) -116.6014 -DE/DX = 0.0 ! ! D55 D(16,10,11,22) -0.0589 -DE/DX = 0.0 ! ! D56 D(23,10,11,12) -119.7614 -DE/DX = 0.0 ! ! D57 D(23,10,11,17) -0.0661 -DE/DX = 0.0 ! ! D58 D(23,10,11,22) 116.4764 -DE/DX = 0.0 ! ! D59 D(11,10,15,3) 70.0358 -DE/DX = 0.0 ! ! D60 D(11,10,15,14) -32.5622 -DE/DX = 0.0 ! ! D61 D(11,10,15,21) 172.5719 -DE/DX = 0.0 ! ! D62 D(16,10,15,3) -54.9168 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) -157.5148 -DE/DX = 0.0 ! ! D64 D(16,10,15,21) 47.6193 -DE/DX = 0.0 ! ! D65 D(23,10,15,3) -169.3455 -DE/DX = 0.0 ! ! D66 D(23,10,15,14) 88.0565 -DE/DX = 0.0 ! ! D67 D(23,10,15,21) -66.8094 -DE/DX = 0.0 ! ! D68 D(11,10,16,5) -24.0528 -DE/DX = 0.0 ! ! D69 D(15,10,16,5) 101.5137 -DE/DX = 0.0 ! ! D70 D(23,10,16,5) -142.7619 -DE/DX = 0.0 ! ! D71 D(10,11,12,2) -70.015 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 32.6676 -DE/DX = 0.0 ! ! D73 D(10,11,12,18) -172.5784 -DE/DX = 0.0 ! ! D74 D(17,11,12,2) 169.3691 -DE/DX = 0.0 ! ! D75 D(17,11,12,13) -87.9483 -DE/DX = 0.0 ! ! D76 D(17,11,12,18) 66.8057 -DE/DX = 0.0 ! ! D77 D(22,11,12,2) 54.9383 -DE/DX = 0.0 ! ! D78 D(22,11,12,13) 157.6208 -DE/DX = 0.0 ! ! D79 D(22,11,12,18) -47.6251 -DE/DX = 0.0 ! ! D80 D(10,11,22,5) 24.1413 -DE/DX = 0.0 ! ! D81 D(12,11,22,5) -101.4287 -DE/DX = 0.0 ! ! D82 D(17,11,22,5) 142.8548 -DE/DX = 0.0 ! ! D83 D(2,12,13,14) 65.2557 -DE/DX = 0.0 ! ! D84 D(2,12,13,19) -100.8158 -DE/DX = 0.0 ! ! D85 D(11,12,13,14) -34.4698 -DE/DX = 0.0 ! ! D86 D(11,12,13,19) 159.4588 -DE/DX = 0.0 ! ! D87 D(18,12,13,14) 171.6963 -DE/DX = 0.0 ! ! D88 D(18,12,13,19) 5.6249 -DE/DX = 0.0 ! ! D89 D(12,13,14,15) 0.0326 -DE/DX = 0.0 ! ! D90 D(12,13,14,20) -166.1441 -DE/DX = 0.0 ! ! D91 D(19,13,14,15) 166.1768 -DE/DX = 0.0 ! ! D92 D(19,13,14,20) 0.0002 -DE/DX = 0.0 ! ! D93 D(13,14,15,3) -65.2441 -DE/DX = 0.0 ! ! D94 D(13,14,15,10) 34.3946 -DE/DX = 0.0 ! ! D95 D(13,14,15,21) -171.6546 -DE/DX = 0.0 ! ! D96 D(20,14,15,3) 100.8606 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) -159.5007 -DE/DX = 0.0 ! ! D98 D(20,14,15,21) -5.5499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-10-1\Freq\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\30-Nov-20 16\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Title Card Required\\0,1\C,2.4317311733,-0.0000026957,0.33462927 03\C,0.7395297491,0.6951525148,-0.997786651\C,0.7400624268,-0.69406404 22,-0.9986970487\H,3.5083985558,0.0000868439,0.1192177265\H,2.26468525 67,-0.0006192364,1.4205147103\H,0.4601552668,1.345288375,-1.8100938035 \H,0.4595023243,-1.3439261822,-1.810742396\O,1.8231903903,-1.147723258 2,-0.2497938313\O,1.8230978161,1.1481431186,-0.2486689747\C,-0.7293916 185,-0.7798371509,1.4403048962\C,-0.7293410309,0.778340549,1.440861955 3\C,-1.1754073591,1.3643239337,0.1167073223\C,-2.1182312067,0.70430137 67,-0.6567991888\C,-2.1185884199,-0.703454105,-0.6572150291\C,-1.17679 12378,-1.3647264619,0.116230256\H,0.2536624588,-1.1844252916,1.7051955 661\H,-1.419199836,1.1409164932,2.2155675305\H,-1.0730382338,2.4445391 214,0.0232271136\H,-2.6836537187,1.2451980346,-1.4131781259\H,-2.68430 42228,-1.2435793428,-1.4139444931\H,-1.0745862107,-2.4448464478,0.0215 721838\H,0.253455939,1.182634194,1.7070488441\H,-1.4183972621,-1.14290 23401,2.215566167\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.4886689\ RMSD=2.572e-09\RMSF=1.311e-05\ZeroPoint=0.1939385\Thermal=0.2032596\Di pole=0.1112834,-0.0003774,-0.1024284\DipoleDeriv=1.0968346,-0.0000902, 0.1213847,0.0006694,0.5784573,-0.0003535,0.4572974,-0.0000246,0.690204 5,0.7928412,0.2515084,0.0906922,0.5449278,0.1425268,-0.011988,0.495837 7,-0.0835731,0.1008553,0.7949959,-0.2517777,0.0906106,-0.5450873,0.143 0882,0.0120485,0.4959192,0.0831595,0.1001794,-0.2968262,0.0000054,0.00 73471,-0.0001319,0.0560259,0.0000392,0.0330618,0.0000208,0.0055867,-0. 0124949,-0.0000339,0.0656565,-0.0001077,0.0024137,0.0001749,-0.0858425 ,0.0001245,-0.2020154,-0.0512959,-0.0229405,-0.0004371,-0.0119599,0.07 20971,0.0316721,0.0054495,0.0680304,0.0034704,-0.0512801,0.0227591,-0. 0005528,0.0115325,0.072171,-0.0315086,0.0056939,-0.0676926,0.0037668,- 1.1260656,0.1984566,-0.2059621,0.0853268,-0.513943,-0.1380526,-0.61155 09,0.021759,-0.3964632,-1.1237581,-0.1981319,-0.206643,-0.0844524,-0.5 138082,0.1378999,-0.6095695,-0.0216759,-0.3969498,0.1511902,-0.0681931 ,0.0079877,0.008281,-0.0195489,-0.0219781,-0.0356035,-0.0253756,0.0751 755,0.1513268,0.0682405,0.0081096,-0.0082445,-0.0195749,0.0219216,-0.0 351011,0.0253317,0.075098,0.0983669,-0.0807821,-0.0374373,0.0095988,0. 1299542,-0.0105703,-0.0897452,0.1468384,0.1433127,-0.2351797,0.0747351 ,0.1497342,-0.0495137,-0.0187341,-0.0027759,0.1071036,-0.2358378,-0.04 53186,-0.2329557,-0.0747113,0.14935,0.0499371,-0.0178647,0.002556,0.10 73321,0.2353069,-0.0451091,0.0966764,0.0808922,-0.0369608,-0.0107628,0 .1297751,0.0110749,-0.0891294,-0.1463903,0.1430249,-0.0826983,0.086307 5,-0.1035339,0.0425908,-0.0026791,0.004339,-0.0324884,0.0102192,0.0215 142,-0.0268532,0.0517576,0.0929095,0.0249296,0.0283521,-0.0149453,0.09 69383,-0.104482,-0.1271523,0.0529024,0.0265666,-0.0129996,0.0003494,-0 .1443604,0.0196942,-0.0006093,-0.0044161,0.0102045,0.0304834,0.030701, -0.0776196,0.0582446,0.0070842,0.0579093,-0.1393372,0.0863243,-0.03175 94,0.030287,-0.0308246,-0.07767,-0.0582726,0.0072097,-0.0579033,-0.139 4024,-0.0861678,-0.0318372,0.0527576,-0.026494,-0.0130855,-0.0004992,- 0.1442877,-0.0198302,-0.0005899,0.0041032,0.010228,-0.0826681,-0.08619 57,-0.1036668,-0.0424715,-0.0026692,-0.0045181,-0.0327151,-0.0103157,0 .0214292,-0.0265866,-0.0517552,0.0927864,-0.0248845,0.0283148,0.015094 3,0.0970509,0.1047335,-0.1274449\Polar=121.5836629,-0.0051975,96.57680 52,5.1974316,-0.0080174,85.6975919\PG=C01 [X(C9H12O2)]\NImag=1\\0.6459 5690,-0.00002409,0.36026366,-0.00566004,-0.00017407,0.61575393,-0.0326 3444,0.04888690,-0.02232097,0.27879907,0.02025785,0.00860696,0.0134367 4,0.01605953,0.67743197,-0.02972586,0.02304683,-0.02465710,0.23693678, -0.19394102,0.43828201,-0.03263914,-0.04889100,-0.02241850,-0.05385187 ,0.05631381,-0.00336207,0.27929677,-0.02024074,0.00869226,-0.01343368, -0.05627573,-0.32942355,0.02233180,-0.01610652,0.67750786,-0.02976179, -0.02306976,-0.02470204,-0.00335076,-0.02255835,-0.08796673,0.23735275 ,0.19412388,0.43847049,-0.28957650,-0.00003143,0.06168133,-0.00057031, 0.00077802,0.00208188,-0.00056718,-0.00077760,0.00207678,0.31618904,-0 .00003037,-0.05089938,0.00001289,-0.00162640,-0.00419627,-0.00391129,0 .00162889,-0.00420733,0.00390997,0.00002659,0.05898705,0.06871930,0.00 001729,-0.07680575,-0.00126034,0.00131556,-0.00099206,-0.00125338,-0.0 0131724,-0.00099120,-0.05593866,-0.00000853,0.07274656,-0.07321841,-0. 00002674,0.05861808,0.00084900,0.00130901,-0.00003715,0.00084841,-0.00 131012,-0.00003764,-0.00493271,-0.00001641,0.03179114,0.06935073,-0.00 002722,-0.04508583,0.00013933,-0.00749868,-0.00379330,0.00140895,0.007 49580,-0.00379797,-0.00140603,-0.00000231,0.00692249,0.00000769,0.0000 2383,0.06223810,0.05057242,0.00013233,-0.28836426,0.00256084,0.0023247 0,0.00076724,0.00257267,-0.00232814,0.00076432,0.00374082,0.00000682,- 0.00618015,-0.04490815,-0.00014398,0.31739656,-0.00154387,-0.00482941, -0.00435659,-0.04289256,0.02822773,-0.06756869,0.00392113,0.00856042,0 .00085280,-0.00038161,0.00096153,-0.00038564,-0.00062461,0.00122351,-0 .00042862,0.06747257,-0.00220258,-0.00312327,-0.00217162,0.04338444,-0 .17095706,0.15456807,0.00949853,-0.00777825,0.01993425,0.00013634,-0.0 0003581,-0.00005342,-0.00018894,0.00075402,-0.00025943,-0.04877088,0.1 7189026,0.00024887,-0.00268948,-0.00097498,-0.08325530,0.16150315,-0.2 1318461,0.00225181,-0.00991249,0.00653891,0.00015185,-0.00039426,0.000 03783,-0.00037330,0.00079145,-0.00046559,0.08002212,-0.15522328,0.2226 8446,-0.00154025,0.00483148,-0.00434576,0.00395232,-0.00851155,0.00087 137,-0.04308780,-0.02848179,-0.06787996,-0.00038212,-0.00096108,-0.000 38698,-0.00062400,-0.00122095,-0.00042918,-0.00123006,0.00055225,0.001 08565,0.06762813,0.00220772,-0.00313145,0.00217503,-0.00950914,-0.0077 2554,-0.01991077,-0.04357280,-0.17095610,-0.15458841,-0.00013665,-0.00 003467,0.00005333,0.00018926,0.00075485,0.00025986,-0.00055148,0.00014 620,0.00092619,0.04896499,0.17184514,0.00024234,0.00268749,-0.00096656 ,0.00222163,0.00987351,0.00651928,-0.08354518,-0.16146416,-0.21316889, 0.00015277,0.00039359,0.00003839,-0.00037263,-0.00078998,-0.00046549,0 .00108834,-0.00092740,-0.00079177,0.08033281,0.15521385,0.22264260,-0. 10546230,-0.02333971,-0.03224814,-0.03844407,0.02293061,-0.02450839,-0 .13870283,0.07597688,-0.09591483,-0.00987561,-0.03414426,-0.02066711,0 .00496129,-0.01062379,-0.00728133,0.00373148,-0.00002495,-0.00109619,- 0.01511097,0.00644338,-0.00723754,0.29149008,-0.01469955,-0.13633996,- 0.02265386,0.02418599,-0.04300881,0.01414427,0.04265585,-0.10982970,0. 00732123,-0.01163774,-0.00349308,-0.00483853,-0.00599462,-0.00879447,- 0.01404204,-0.00095790,-0.00332611,-0.00186307,-0.01722935,0.01093878, -0.00729517,-0.02642826,0.35029650,-0.02827273,-0.03893838,-0.10112537 ,-0.03676311,0.02888834,-0.00319642,-0.08105937,0.03227039,-0.10028626 ,-0.00658947,-0.00692391,0.00637252,-0.02262129,-0.03431713,-0.0114903 4,-0.00068619,0.00161734,0.00229089,-0.02115839,0.01285392,-0.01043824 ,0.17861359,0.01661076,0.21035284,-0.10550926,0.02342326,-0.03227024,- 0.13850963,-0.07585366,-0.09580200,-0.03846198,-0.02285735,-0.02456175 ,-0.00987778,0.03416105,-0.02063335,0.00496710,0.01063198,-0.00727111, -0.01511196,-0.00642708,-0.00725400,0.00372856,0.00001811,-0.00109684, 0.02305972,0.01475491,0.01422782,0.29137282,0.01476040,-0.13644484,0.0 2266636,-0.04249981,-0.10969905,-0.00724302,-0.02414242,-0.04299504,-0 .01418076,0.01164592,-0.00350185,0.00482410,0.00601570,-0.00884656,0.0 1405193,0.01724747,0.01092695,0.00729692,0.00096373,-0.00332845,0.0018 6110,-0.01477867,-0.05884433,-0.01058522,0.02614627,0.35033598,-0.0282 9548,0.03898835,-0.10109135,-0.08089629,-0.03220736,-0.10019593,-0.036 76739,-0.02892234,-0.00329022,-0.00658237,0.00691436,0.00638692,-0.022 61552,0.03431034,-0.01143783,-0.02117412,-0.01283342,-0.01044637,-0.00 068919,-0.00163123,0.00230134,0.01418618,0.01049434,0.00765828,0.17851 631,-0.01657758,0.21023688,0.00005627,-0.00023327,0.00243504,-0.002550 06,0.00743627,0.00354947,-0.00513420,-0.00797846,0.01277592,-0.0000252 1,0.00011074,-0.00048690,-0.00047058,-0.00053215,-0.00080533,0.0005893 2,-0.00013217,-0.00066067,0.00004711,-0.00011755,-0.00045993,-0.002230 30,0.00091018,-0.00206956,-0.00098617,0.00008809,-0.00140419,0.5776623 5,-0.00027317,0.00082753,-0.00051452,0.00025179,0.00040893,-0.00031873 ,-0.00190004,0.00040532,0.00241580,-0.00001121,0.00003396,0.00012173,0 .00009051,0.00022973,0.00015166,0.00025429,-0.00010125,-0.00015637,-0. 00028475,-0.00020192,0.00013141,0.00070760,0.00002044,0.00052173,-0.00 015753,-0.00059329,-0.00009567,-0.02451912,0.46054177,0.00026567,-0.00 000333,0.00084091,0.00145900,-0.00412544,-0.00108780,0.01219063,0.0044 7159,-0.01401088,0.00007873,-0.00010124,-0.00023962,0.00019722,-0.0000 4237,-0.00046782,-0.00060014,0.00005153,0.00037382,-0.00000263,0.00002 904,0.00020338,-0.00376571,0.00012403,-0.00107361,-0.00038304,0.000548 54,0.00028566,-0.00745102,-0.03849936,0.50059826,0.00005437,0.00023427 ,0.00243320,-0.00516246,0.00797515,0.01283837,-0.00254025,-0.00745424, 0.00354036,-0.00002558,-0.00011064,-0.00048630,-0.00047206,0.00053358, -0.00080295,0.00003972,0.00012040,-0.00045614,0.00058923,0.00013268,-0 .00066061,-0.00098509,-0.00008430,-0.00140590,-0.00221127,-0.00090836, -0.00207517,-0.07949300,-0.00026634,-0.00473127,0.57783515,0.00027300, 0.00082510,0.00051380,0.00189306,0.00040196,-0.00241989,-0.00025189,0. 00041606,0.00031150,0.00001122,0.00003418,-0.00012118,-0.00009104,0.00 022992,-0.00015008,0.00028734,-0.00020161,-0.00013333,-0.00025363,-0.0 0010072,0.00015583,0.00015982,-0.00059327,0.00009743,-0.00070665,0.000 02258,-0.00051791,0.00028213,-0.16027590,0.00533184,0.02448483,0.46046 305,0.00026619,0.00000516,0.00084264,0.01219861,-0.00446021,-0.0140425 8,0.00145406,0.00413213,-0.00108065,0.00007880,0.00010120,-0.00023975, 0.00019555,0.00004409,-0.00046799,0.00000402,-0.00003155,0.00019808,-0 .00059931,-0.00005266,0.00037329,-0.00038247,-0.00054989,0.00028109,-0 .00375541,-0.00012196,-0.00107530,-0.00471302,-0.00539475,-0.07512624, -0.00738163,0.03855073,0.50055892,-0.00090370,-0.00113228,-0.00146632, 0.05395326,-0.07086549,-0.03600179,0.02554888,0.06371478,-0.01788600,0 .00068556,0.00050148,0.00054889,-0.00011924,0.00004280,0.00086814,-0.0 1381910,0.00487350,0.01012837,-0.00628158,-0.00239462,0.00515169,-0.00 190259,-0.00478825,0.00473385,-0.00990336,0.00521807,0.00352520,0.0066 8008,0.00531471,0.00052601,-0.07030349,0.00310832,-0.04765054,0.273840 45,0.00030841,0.00018956,0.00031205,-0.00713117,-0.01099276,0.00688492 ,0.00549492,-0.00393370,-0.00382434,-0.00023277,-0.00002765,-0.0000095 6,0.00006647,-0.00020904,-0.00010731,-0.00236127,0.00197735,0.00091355 ,0.00046113,-0.00060912,0.00052966,-0.00231995,-0.00008756,-0.00110856 ,-0.00235188,0.00128967,0.00041357,0.00973075,-0.01661021,0.02850413,0 .00930369,-0.10695533,0.04210149,0.14205937,0.66535118,-0.00025442,0.0 0149113,0.00173460,-0.00763904,0.00965842,-0.00456136,0.00159371,-0.00 598184,0.00012875,-0.00045539,0.00008378,-0.00030563,-0.00051266,0.000 04196,-0.00008449,0.00702381,-0.00269477,-0.00424541,0.00027385,0.0001 1721,0.00005326,-0.00291957,0.00104193,-0.00173198,-0.00189562,-0.0010 5291,-0.00182416,0.00461738,0.01508768,0.00424382,-0.03545708,0.034891 25,-0.16446193,0.22265253,0.00616205,0.44664493,-0.00002965,0.00380515 ,0.00142897,-0.03281990,0.02502722,0.01139636,-0.00741726,-0.01834191, 0.00409376,-0.00060217,-0.00049351,-0.00050274,0.00015273,-0.00052930, -0.00048564,0.00272888,-0.00192399,-0.00403007,0.00208369,0.00039599,- 0.00135062,-0.00618214,0.00116627,-0.00385309,0.00216436,-0.00183803,0 .00095427,-0.00634560,-0.00464349,0.00101012,-0.01193312,0.00226329,-0 .00818822,-0.17976952,-0.10684412,-0.14345855,0.41283649,-0.00034490,- 0.00139564,0.00126004,-0.03208117,0.04197970,0.01631882,-0.02861164,-0 .04380361,0.01697746,-0.00049012,0.00020391,-0.00059992,0.00038372,0.0 0015587,-0.00078710,0.00625905,-0.00177234,-0.00508933,0.00515612,0.00 215761,-0.00527254,0.00327165,0.00297916,-0.00173690,-0.00107534,-0.00 250692,-0.00198574,-0.00802987,-0.00501652,-0.00210995,-0.00017775,0.0 1864672,0.00518762,-0.04682518,-0.17019898,-0.06427024,0.01164398,0.65 392472,0.00002074,0.00018223,-0.00014187,-0.01224867,0.02134106,0.0061 5465,-0.00956210,-0.01885116,0.00849857,-0.00000595,-0.00011680,-0.000 01727,0.00033537,-0.00020654,-0.00021459,0.00526055,-0.00145334,-0.000 96111,0.00098157,0.00058952,-0.00144666,0.00151191,0.00158994,-0.00144 884,0.00215030,-0.00204004,0.00043174,-0.00045758,-0.00200117,0.001734 57,-0.02633985,-0.00979784,-0.01847408,-0.12173248,-0.07580499,-0.1833 7845,0.28950368,-0.04489752,0.45275206,-0.00003493,-0.00380074,0.00141 329,-0.00744671,0.01826246,0.00409504,-0.03268489,-0.02494751,0.011324 53,-0.00059906,0.00049403,-0.00050002,0.00015317,0.00052852,-0.0004815 6,0.00207952,-0.00039083,-0.00134615,0.00271132,0.00192090,-0.00401781 ,0.00218084,0.00182855,0.00096810,-0.00615913,-0.00115072,-0.00383177, -0.01192497,-0.00222958,-0.00820499,-0.00633713,0.00464418,0.00100739, 0.01732998,-0.02002387,0.00388109,-0.07691704,-0.01755327,-0.03526810, 0.41277277,0.00034355,-0.00139340,-0.00126521,0.02868617,-0.04381957,- 0.01705610,0.03203141,0.04200883,-0.01625294,0.00049100,0.00020191,0.0 0060091,-0.00038414,0.00015480,0.00078859,-0.00516044,0.00215391,0.005 27676,-0.00626387,-0.00178317,0.00509257,0.00108349,-0.00251637,0.0019 8110,-0.00326104,0.00297660,0.00174696,0.00022686,0.01865518,-0.005170 39,0.00802347,-0.00502122,0.00211224,-0.07144823,-0.03643418,-0.018527 51,0.01742676,-0.31047604,0.03230012,-0.01175853,0.65399666,0.00001859 ,-0.00018047,-0.00014271,-0.00957732,0.01880884,0.00850998,-0.01220133 ,-0.02128960,0.00609037,-0.00000591,0.00011674,-0.00001697,0.00033555, 0.00020648,-0.00021347,0.00098375,-0.00058673,-0.00144736,0.00525625,0 .00145766,-0.00096153,0.00214410,0.00203351,0.00044106,0.00151003,-0.0 0158331,-0.00144374,-0.02632427,0.00983978,-0.01845583,-0.00045276,0.0 0199624,0.00173766,0.02115610,-0.01750063,0.00960151,-0.03528020,-0.03 240930,-0.10136739,0.28961212,0.04466867,0.45300970,-0.00089763,0.0011 3078,-0.00146117,0.02560671,-0.06354958,-0.01794587,0.05375023,0.07069 242,-0.03578873,0.00068267,-0.00050152,0.00054667,-0.00012019,-0.00004 364,0.00086565,-0.00627747,0.00238484,0.00514410,-0.01380108,-0.004882 12,0.01011468,-0.00987796,-0.00520942,0.00350355,-0.00190159,0.0047644 3,0.00472404,-0.07040302,-0.00313499,-0.04773828,0.00667487,-0.0053371 7,0.00052031,-0.05356923,-0.00661326,-0.00444741,0.01736035,0.07135798 ,0.02116666,-0.17972749,0.04705222,-0.12183121,0.27398166,-0.00030439, 0.00019282,-0.00030405,-0.00548489,-0.00386775,0.00383717,0.00710467,- 0.01097109,-0.00685427,0.00023081,-0.00002831,0.00000805,-0.00006641,- 0.00020936,0.00010431,-0.00045774,-0.00061181,-0.00053528,0.00234698,0 .00197238,-0.00090143,0.00233066,0.00129634,-0.00042384,0.00231449,-0. 00009409,0.00109674,-0.00933807,-0.10692876,-0.04206378,-0.00978490,-0 .01657858,-0.02851192,0.00665117,-0.00526217,0.00458691,0.01997291,-0. 03652451,0.01746967,0.10702610,-0.17049163,0.07602844,-0.14211887,0.66 555909,-0.00025520,-0.00149203,0.00172713,0.00159034,0.00592826,0.0001 2881,-0.00756494,-0.00959951,-0.00453232,-0.00045348,-0.00008366,-0.00 030371,-0.00051370,-0.00004286,-0.00008243,0.00026990,-0.00011768,0.00 005796,0.00699286,0.00268794,-0.00422671,-0.00187041,0.00105804,-0.001 83949,-0.00290782,-0.00103406,-0.00172340,-0.03556818,-0.03489294,-0.1 6455156,0.00461348,-0.01509616,0.00421250,-0.00448239,-0.00458288,-0.0 0507286,0.00390368,0.01852789,0.00964178,-0.14345311,0.06448135,-0.183 47781,0.22272578,-0.00615226,0.44684256,-0.00138462,-0.00094288,0.0000 6757,-0.00041614,0.00003743,-0.00047618,-0.00185993,0.00021311,0.00087 637,0.00006441,0.00002306,0.00018492,-0.00040018,-0.00021168,0.0003989 1,0.00006837,-0.00000062,-0.00006161,0.00011961,0.00010854,-0.00011701 ,0.00102556,-0.00034667,0.00148043,0.00054997,-0.00001844,0.00045996,- 0.26146691,0.08509756,-0.05487682,0.00360112,-0.00195718,0.00205998,0. 00030412,-0.00061317,0.00011030,0.00016781,-0.00058146,0.00039448,-0.0 0036192,-0.00224556,-0.00105872,-0.00733448,0.00286250,-0.00349436,0.2 8528533,-0.00010956,-0.00028170,0.00205017,0.00046438,0.00048504,0.000 61557,0.00064422,-0.00036463,0.00066612,0.00001199,0.00000258,-0.00045 465,-0.00053930,-0.00036185,-0.00066069,-0.00006206,-0.00005374,-0.000 05163,-0.00003152,-0.00003715,-0.00006911,-0.00070995,-0.00034324,-0.0 0100185,-0.00066357,0.00015545,-0.00061852,0.08424219,-0.08502426,0.02 149718,0.02595498,-0.01131889,0.00660972,0.00068301,-0.00325816,-0.001 91032,-0.00071466,-0.00115000,-0.00016147,-0.00069462,0.00102508,-0.00 327575,-0.01134500,0.00635867,-0.00003372,-0.08880454,0.09232293,0.001 24959,0.00189122,0.00013594,-0.00052436,0.00049591,0.00010239,-0.00333 877,-0.00002593,-0.00231740,-0.00013282,-0.00010209,0.00002978,0.00009 143,-0.00004573,0.00008442,0.00009171,-0.00002762,-0.00002767,0.000462 78,0.00008985,-0.00023645,0.00013652,-0.00138212,0.00160802,0.00061852 ,-0.00028984,0.00030491,-0.05088307,0.02201855,-0.06057663,-0.00018841 ,-0.00080633,-0.00066615,0.00069787,0.00082818,-0.00042483,0.00027942, -0.00088595,0.00033054,-0.00242816,-0.00391161,-0.00371443,-0.02813582 ,0.01254064,-0.01057370,0.05926963,-0.02207016,0.06916762,0.00012974,- 0.00024239,-0.00075587,-0.00105591,-0.00042875,-0.00058761,-0.00010083 ,-0.00001805,-0.00027161,-0.00008894,-0.00000907,0.00025347,0.00000017 ,-0.00007607,0.00046224,0.00008055,-0.00004393,0.00001705,-0.00000544, -0.00000682,0.00004654,0.00029868,0.00019902,0.00010061,0.00111774,0.0 0042363,0.00096408,0.00032869,-0.00241875,-0.00098669,-0.15248324,0.05 197557,0.11171460,0.00631858,-0.00408409,-0.00913128,0.00070592,0.0007 0311,-0.00118774,0.00042572,0.00023447,0.00030940,-0.00051809,-0.00058 337,-0.00048224,0.00076746,0.00052818,-0.00006578,0.16286712,-0.000034 40,-0.00036645,0.00003327,-0.00081656,0.00101505,0.00186228,-0.0002746 8,-0.00104634,0.00061129,-0.00002769,0.00001529,0.00001387,-0.00008857 ,-0.00000702,0.00004819,-0.00007768,0.00003790,0.00000721,0.00004273,0 .00004558,-0.00004450,0.00009959,0.00040014,-0.00029464,0.00034705,0.0 0000628,-0.00037795,0.01879618,-0.01573025,-0.02079684,0.04969783,-0.0 7023643,-0.05554923,-0.00606624,0.00509760,0.00900747,-0.00099251,-0.0 0137599,0.00038995,-0.00109616,0.00090965,-0.00020826,0.00195618,-0.00 322745,0.00227418,0.00001125,-0.00404459,-0.00057350,-0.05500312,0.083 39910,-0.00023689,-0.00001386,-0.00057587,-0.00026117,-0.00191645,-0.0 0379228,0.00049937,0.00305095,-0.00095611,0.00011499,0.00000748,0.0001 0065,0.00011790,-0.00012434,0.00021774,0.00038350,-0.00020460,-0.00014 409,-0.00022850,-0.00009560,0.00022095,0.00052061,-0.00033221,0.000556 23,0.00015530,0.00038100,0.00168789,-0.00046741,0.00085057,0.00119576, 0.11509764,-0.06012971,-0.16914747,0.01218376,-0.00735118,-0.02764178, 0.00220778,0.00447111,0.00126912,0.00116854,-0.00264175,0.00111568,-0. 00199102,0.00031956,-0.00026866,-0.00049154,0.00049243,-0.00000541,-0. 12324585,0.05872092,0.18636923,0.00014096,0.00026139,0.00000857,-0.000 83149,0.00765544,0.00070730,-0.00136922,-0.00183388,0.00123015,-0.0000 0056,-0.00004028,-0.00000558,0.00004169,-0.00001247,-0.00004733,0.0006 5189,-0.00021526,-0.00006375,0.00011933,0.00022268,-0.00015406,0.00012 327,0.00011025,-0.00004648,0.00007275,-0.00118381,-0.00040850,0.000797 49,0.00234483,-0.00108485,0.00222637,0.00811525,0.00065012,-0.04308962 ,-0.02427914,-0.00931042,0.00180207,-0.02631274,0.00253112,-0.00052412 ,0.00063691,-0.00777974,0.00029439,0.00154279,-0.00070545,-0.00011820, 0.00052197,-0.00017871,0.00036273,0.00001504,-0.00017449,0.04074902,-0 .00009182,-0.00021474,0.00004366,-0.00082595,-0.00153177,0.00027804,-0 .00026791,0.00009556,-0.00041553,0.00004340,0.00001001,-0.00001154,-0. 00005914,0.00002607,-0.00000679,0.00032062,0.00003727,-0.00062943,0.00 003932,-0.00005523,0.00001872,0.00014098,0.00027203,-0.00013969,0.0009 4111,0.00075642,0.00039252,0.00056452,0.00071784,0.00159465,-0.0012231 4,-0.00862493,-0.00145088,-0.03237862,-0.32796123,0.02710743,0.0014979 7,-0.01106446,0.00301688,-0.00304837,0.00054087,-0.00083676,0.00001053 ,0.00047067,0.00032467,-0.00007194,-0.00056538,0.00014908,-0.00021601, 0.00012156,0.00043539,0.03357855,0.34655217,-0.00017656,0.00008680,-0. 00046635,0.00069695,-0.00572151,-0.00079407,0.00095779,0.00184113,-0.0 0115572,0.00003655,0.00001280,0.00009077,0.00001746,0.00001006,0.00016 316,-0.00025929,-0.00001629,0.00005484,-0.00013634,-0.00018724,0.00017 389,0.00014439,-0.00031283,0.00035520,0.00024661,0.00062510,0.00050180 ,-0.00213974,-0.00114091,-0.00536369,0.00169230,0.02882810,-0.00006994 ,-0.00906466,0.02568680,-0.05044164,0.00014236,-0.01744638,0.00360863, -0.00451594,-0.00238030,0.00246252,-0.00120346,-0.00140090,-0.00078440 ,0.00024010,0.00099391,-0.00007879,0.00066614,-0.00066911,0.00061126,0 .01038781,-0.02896611,0.05156154,0.00007314,-0.00016533,-0.00005470,-0 .00145592,0.00261637,0.00074616,-0.00120200,-0.00269011,0.00095725,-0. 00004576,0.00000787,0.00001551,0.00000664,0.00003483,0.00004396,0.0000 6003,-0.00012322,0.00002654,0.00022588,0.00018300,-0.00025694,0.000344 68,0.00037461,0.00000768,-0.00017974,-0.00041644,-0.00012896,-0.000576 63,-0.00006808,0.00073921,0.00180740,-0.00400422,-0.00098136,-0.003330 73,0.01241591,-0.01709342,-0.12013665,0.06393433,-0.11009828,0.0025961 1,0.00199117,0.00159030,0.00585719,-0.00081917,-0.00290061,-0.00002765 ,-0.00005877,-0.00004274,-0.00043943,0.00032586,-0.00083528,-0.0020324 5,0.00054563,0.00254367,0.11978493,-0.00009070,-0.00003278,-0.00014948 ,-0.00044221,0.00020404,0.00035174,-0.00047177,-0.00020317,-0.00001723 ,0.00001952,-0.00000714,0.00001385,0.00000963,-0.00000830,0.00002666,0 .00006494,0.00010969,-0.00011434,0.00012708,-0.00002534,0.00001778,0.0 0010442,0.00000117,0.00008230,0.00025249,0.00005783,0.00005843,-0.0002 6088,-0.00026284,-0.00035522,-0.00318911,-0.00086923,-0.00069116,-0.00 760348,0.01070222,-0.01375538,0.06688069,-0.12581249,0.09772225,0.0185 8965,-0.01144386,0.02359488,-0.00193425,-0.00565903,-0.00146083,0.0000 8099,0.00011361,0.00007785,0.00010765,-0.00008864,0.00018603,0.0009442 9,0.00088165,-0.00022062,-0.07432061,0.13137087,0.00010123,-0.00010306 ,-0.00005430,0.00151493,-0.00197825,-0.00097354,0.00079308,0.00181158, -0.00059504,-0.00002461,0.00003036,0.00003329,0.00003270,-0.00002430,0 .00003809,-0.00046314,0.00016385,0.00015686,-0.00015432,-0.00007188,0. 00013554,-0.00007924,-0.00024183,0.00017865,-0.00031607,0.00018919,0.0 0003572,0.00061329,-0.00080158,-0.00027947,-0.00660947,-0.00047094,0.0 0179708,-0.00958501,0.00961985,-0.00977124,-0.11249261,0.10134214,-0.1 7878256,0.00050210,-0.00447590,0.00195855,-0.00297798,0.00021664,0.003 19227,0.00002233,0.00011731,0.00007031,0.00055611,-0.00044433,0.000755 74,0.00317646,-0.00105659,-0.00130712,0.12418580,-0.10474785,0.1855116 1,0.00007363,0.00016503,-0.00005375,-0.00120532,0.00269266,0.00096463, -0.00145451,-0.00261954,0.00074494,-0.00004585,-0.00000782,0.00001538, 0.00000668,-0.00003488,0.00004351,0.00022597,-0.00018290,-0.00025714,0 .00006031,0.00012397,0.00002500,-0.00017996,0.00041703,-0.00012966,0.0 0034387,-0.00037451,0.00000581,0.00182503,0.00400349,-0.00098715,-0.00 057754,0.00006845,0.00073895,0.00586926,0.00081257,-0.00290236,0.00258 802,-0.00200927,0.00156979,-0.12021861,-0.06385349,-0.11017260,-0.0033 3101,-0.01239646,-0.01708156,0.00017767,-0.00004357,-0.00042843,0.0000 3918,-0.00010115,0.00013324,0.00033197,0.00000925,-0.00021032,-0.00188 135,-0.00009884,0.00204746,0.11985870,0.00009081,-0.00003229,0.0001498 1,0.00047255,-0.00020333,0.00001675,0.00044290,0.00020452,-0.00035112, -0.00001957,-0.00000725,-0.00001393,-0.00000961,-0.00000835,-0.0000268 1,-0.00012718,-0.00002556,-0.00001779,-0.00006530,0.00010933,0.0001141 1,-0.00025402,0.00005814,-0.00005934,-0.00010382,0.00000143,-0.0000817 8,0.00318840,-0.00087547,0.00068979,0.00026127,-0.00026367,0.00035472, 0.00193249,-0.00566318,0.00145413,-0.01860270,-0.01142074,-0.02360117, -0.06680991,-0.12561533,-0.09761695,0.00762281,0.01070325,0.01378436,0 .00040248,0.00028849,0.00090407,-0.00001546,0.00005199,-0.00000556,-0. 00161881,-0.00063996,-0.00074208,0.00009943,0.00127224,0.00046493,0.07 424483,0.13115818,0.00010131,0.00010307,-0.00005416,0.00079671,-0.0018 1127,-0.00059969,0.00151171,0.00197702,-0.00096894,-0.00002466,-0.0000 3036,0.00003330,0.00003254,0.00002421,0.00003832,-0.00015470,0.0000717 2,0.00013580,-0.00046244,-0.00016418,0.00015715,-0.00031624,-0.0001885 0,0.00003473,-0.00007992,0.00024105,0.00017893,-0.00661102,0.00047558, 0.00180701,0.00061447,0.00080067,-0.00027745,-0.00298202,-0.00022027,0 .00319308,0.00048981,0.00446849,0.00194946,-0.11254562,-0.10122740,-0. 17890220,-0.00960054,-0.00960697,-0.00978977,-0.00064905,-0.00060250,- 0.00158743,-0.00001527,-0.00003557,-0.00015382,-0.00017874,0.00017861, 0.00021822,0.00204546,-0.00046421,-0.00057992,0.12427034,0.10462589,0. 18564830,0.00014123,-0.00025977,0.00000958,-0.00136366,0.00182714,0.00 123019,-0.00081338,-0.00761708,0.00068836,-0.00000068,0.00004000,-0.00 000562,0.00004176,0.00001238,-0.00004761,0.00011891,-0.00022266,-0.000 15303,0.00064879,0.00021434,-0.00006126,0.00006723,0.00118279,-0.00040 850,0.00012254,-0.00010975,-0.00004666,0.00223033,-0.00813794,0.000639 19,0.00079624,-0.00234662,-0.00109065,0.00028636,-0.00153979,-0.000711 50,-0.00051007,-0.00062440,-0.00777456,0.00181956,0.02627441,0.0025575 9,-0.04309242,0.02425261,-0.00930559,0.00041475,-0.00002949,0.00092023 ,0.00008885,0.00029011,0.00020503,-0.00024972,0.00019084,0.00032407,0. 00033501,0.00161682,-0.00017945,-0.00203548,-0.00094301,0.00317782,0.0 4070914,0.00009233,-0.00021275,-0.00004293,0.00026811,0.00009471,0.000 41439,0.00082828,-0.00152318,-0.00028005,-0.00004341,0.00000977,0.0000 1151,0.00005908,0.00002580,0.00000658,-0.00003931,-0.00005557,-0.00001 861,-0.00032033,0.00003501,0.00062967,-0.00094258,0.00075538,-0.000392 74,-0.00013994,0.00027094,0.00013992,0.00122272,-0.00860076,0.00144084 ,-0.00056586,0.00071874,-0.00159009,-0.00001066,0.00047018,-0.00032640 ,0.00305377,0.00054374,0.00084070,-0.00149339,-0.01109879,-0.00303356, 0.03232389,-0.32793130,-0.02740051,-0.00026102,0.00036888,-0.00016675, -0.00003818,-0.00019604,0.00005264,-0.00019109,0.00000357,0.00014065,- 0.00000993,-0.00064149,-0.00017880,-0.00054781,0.00088175,0.00105860,- 0.03353165,0.34652547,-0.00017642,-0.00008815,-0.00046692,0.00095552,- 0.00183517,-0.00115573,0.00068321,0.00569324,-0.00078148,0.00003643,-0 .00001260,0.00009079,0.00001753,-0.00001004,0.00016325,-0.00013611,0.0 0018739,0.00017319,-0.00025737,0.00001667,0.00005423,0.00025014,-0.000 62451,0.00050265,0.00014360,0.00031197,0.00035455,0.00168898,-0.028826 25,-0.00009229,-0.00214912,0.00114881,-0.00536063,-0.00119696,0.001401 13,-0.00077770,-0.00451804,0.00237245,0.00245814,0.00013429,0.01745979 ,0.00362133,-0.00903804,-0.02599609,-0.05049067,-0.00035358,0.00061382 ,0.00074301,-0.00003701,-0.00158852,-0.00009680,0.00032334,-0.00014049 ,0.00001112,-0.00021006,0.00074271,0.00021890,0.00254467,0.00022098,-0 .00130748,0.01038720,0.02928032,0.05160708,-0.00138139,0.00093863,0.00 007183,-0.00185009,-0.00021507,0.00087031,-0.00041734,-0.00003628,-0.0 0047566,0.00006488,-0.00002285,0.00018378,-0.00039735,0.00021033,0.000 39719,0.00011836,-0.00010739,-0.00011583,0.00006866,0.00000132,-0.0000 6199,0.00054908,0.00001601,0.00046244,0.00101408,0.00034603,0.00148012 ,0.00359909,0.00196036,0.00206574,-0.26142476,-0.08504126,-0.05516073, -0.00730443,-0.00284557,-0.00347833,-0.00035583,0.00223530,-0.00106204 ,0.00016549,0.00058545,0.00039204,0.00030839,0.00061556,0.00011256,0.0 0198904,0.00001033,0.00019738,-0.02117616,-0.00723213,-0.00422295,0.00 041251,0.00026183,-0.00035280,0.00017763,-0.00040168,-0.00064786,-0.00 002824,-0.00008100,0.00002268,-0.00011842,0.00007212,0.00024055,0.2852 2294,0.00010509,-0.00027738,-0.00205038,-0.00063780,-0.00036619,-0.000 66656,-0.00046509,0.00048767,-0.00061539,-0.00001193,0.00000224,0.0004 5459,0.00053935,-0.00036278,0.00065914,0.00003102,-0.00003703,0.000069 31,0.00006210,-0.00005355,0.00005140,0.00066439,0.00015338,0.00062035, 0.00070729,-0.00034501,0.00099969,-0.02595048,-0.01131661,-0.00666122, -0.08419863,-0.08497440,-0.02161223,0.01137092,0.00636223,0.00006860,0 .00069537,0.00101740,0.00328175,0.00071397,-0.00115130,0.00016267,-0.0 0068081,-0.00327003,0.00191207,-0.00000983,0.00186022,-0.00022264,0.00 923890,0.00381467,0.00298233,0.00002954,0.00036946,-0.00061361,0.00004 569,0.00028905,0.00060373,0.00005924,0.00011393,-0.00011772,-0.0005234 9,-0.00056504,-0.00099653,0.08874411,0.09228120,0.00124632,-0.00189338 ,0.00013006,-0.00333804,0.00003117,-0.00230339,-0.00052742,-0.00050161 ,0.00009855,-0.00013283,0.00010235,0.00003093,0.00009169,0.00004481,0. 00008391,0.00046143,-0.00008842,-0.00023461,0.00009243,0.00002851,-0.0 0002841,0.00062385,0.00029003,0.00030916,0.00013750,0.00137940,0.00160 639,-0.00020658,0.00079220,-0.00066533,-0.05115433,-0.02212248,-0.0607 2459,-0.02812670,-0.01252597,-0.01060816,-0.00242194,0.00391838,-0.003 71577,0.00027775,0.00088507,0.00032996,0.00069881,-0.00082889,-0.00042 411,0.00019871,0.00022614,0.00125113,0.02230892,0.00847670,0.00641016, 0.00091816,0.00016727,0.00074421,-0.00043243,-0.00090380,-0.00158586,- 0.00004285,-0.00007777,0.00007042,-0.00017865,-0.00014891,-0.00007961, 0.05957253,0.02218193,0.06931366,0.00012984,0.00024215,-0.00075541,-0. 00009981,0.00001739,-0.00027224,-0.00106080,0.00042930,-0.00058522,-0. 00008891,0.00000896,0.00025356,-0.00000002,0.00007558,0.00046246,-0.00 000545,0.00000712,0.00004682,0.00008037,0.00004431,0.00001662,0.001121 92,-0.00042540,0.00096569,0.00029836,-0.00019878,0.00009965,-0.1522091 1,-0.05198015,0.11164105,0.00032453,0.00242319,-0.00098525,-0.00051994 ,0.00058684,-0.00048564,0.00042863,-0.00022813,0.00031117,0.00070153,- 0.00071204,-0.00118175,0.00633521,0.00410302,-0.00916955,-0.02116519,- 0.00925465,0.02233199,0.00233693,0.00022905,-0.00063256,0.00008895,0.0 0003835,-0.00003709,0.00003967,0.00001537,-0.00001572,-0.00044243,-0.0 0010757,0.00055738,0.00036313,0.00021485,0.00066727,0.00076384,-0.0005 2890,-0.00006634,0.16257875,0.00003432,-0.00036603,-0.00003335,0.00027 658,-0.00104342,-0.00061224,0.00081646,0.00101560,-0.00185730,0.000027 64,0.00001534,-0.00001397,0.00008849,-0.00000681,-0.00004839,-0.000042 57,0.00004584,0.00004417,0.00007620,0.00003753,-0.00000639,-0.00034733 ,0.00000543,0.00037853,-0.00010016,0.00039927,0.00029428,-0.04970701,- 0.07030266,0.05564600,-0.01875888,-0.01574413,0.02081744,-0.00195756,- 0.00323673,-0.00228059,0.00109486,0.00090942,0.00020797,0.00098916,-0. 00137863,-0.00039258,0.00605455,0.00510267,-0.00898965,0.00722807,0.00 382266,-0.00848508,-0.00022648,0.00140439,0.00086485,-0.00029146,-0.00 019746,0.00159253,0.00010118,0.00005192,0.00003575,-0.00032629,-0.0000 8810,0.00044406,-0.00001578,0.00012098,0.00066908,-0.00001413,-0.00403 211,0.00056726,0.05500015,0.08346505,-0.00023718,0.00001408,-0.0005756 1,0.00050404,-0.00305058,-0.00096106,-0.00026034,0.00192399,-0.0037860 4,0.00011522,-0.00000759,0.00010038,0.00011789,0.00012395,0.00021742,- 0.00022867,0.00009544,0.00022094,0.00038080,0.00020338,-0.00014257,0.0 0015588,-0.00038352,0.00168925,0.00052120,0.00033204,0.00055729,0.1150 2840,0.06023553,-0.16929242,-0.00047884,-0.00086035,0.00121348,-0.0019 9754,-0.00032167,-0.00026832,0.00117150,0.00264647,0.00111934,0.002208 99,-0.00448501,0.00126512,0.01214927,0.00737156,-0.02766142,-0.0041848 0,-0.00297200,0.00638083,-0.00063220,-0.00086287,0.00227188,0.00020507 ,-0.00005311,-0.00009544,0.00013325,0.00000563,-0.00015358,-0.00083790 ,-0.00018525,0.00075614,-0.00017618,-0.00043646,0.00061107,-0.00049094 ,-0.00049126,-0.00000872,-0.12316691,-0.05884239,0.18654206\\-0.000000 17,-0.00000313,0.00000031,-0.00004769,-0.00000091,0.00001702,0.0000539 2,0.00000822,-0.00001712,0.00000011,-0.00000376,0.00000040,0.00000383, 0.00000009,-0.00000276,0.00001293,-0.00000021,-0.00001033,-0.00001197, 0.00000002,0.00001126,-0.00001236,-0.00000196,0.00000328,0.00000933,-0 .00000143,-0.00000360,0.00000103,-0.00000224,-0.00001454,-0.00000046,- 0.00000293,0.00000745,0.00003132,0.00000954,-0.00001017,-0.00002722,-0 .00000294,-0.00000666,0.00002953,-0.00000572,0.00000598,-0.00003773,0. 00000856,0.00000878,0.00000317,0.00000029,0.00000797,-0.00000027,-0.00 000037,-0.00000180,-0.00000872,0.00000173,0.00000677,-0.00000159,-0.00 000070,0.00000163,0.00000084,-0.00000122,-0.00000103,0.00001034,0.0000 0185,-0.00000498,-0.00000681,-0.00000183,0.00000160,-0.00000133,-0.000 00095,0.00000054\\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 37 minutes 46.3 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 30 18:19:29 2016.