Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66539 -0.2487 1.55609 C 0.92508 -1.31494 0.52319 C 1.66861 1.26906 -0.23264 C 0.92069 1.18808 1.06422 H -0.36735 -0.33916 1.94714 H 1.33282 -0.46629 2.4189 H -0.04407 1.73398 0.96473 H 1.4957 1.74324 1.83491 C -0.83598 -0.93491 -0.73945 H -0.56663 -1.89936 -1.12426 C -0.72238 0.34585 -1.17403 H -0.11717 0.88047 -1.87263 H 1.82845 2.28343 -0.59795 H 0.55234 -2.30484 0.79624 C 2.215 0.20603 -0.85401 H 2.86394 0.313 -1.71959 C 1.84189 -1.14212 -0.45911 H 2.21251 -1.96574 -1.06079 O -1.66826 1.16868 -0.53963 O -1.91227 -1.03444 0.17575 C -2.4645 0.3024 0.31953 H -3.49578 0.29498 -0.05746 H -2.33333 0.62785 1.35905 Add virtual bond connecting atoms C9 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H10 and H14 Dist= 4.27D+00. Add virtual bond connecting atoms O19 and H7 Dist= 4.32D+00. Add virtual bond connecting atoms H23 and H5 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.108 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1123 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.298 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3547 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4993 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3471 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.113 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1103 calculate D2E/DX2 analytically ! ! R14 R(5,23) 2.2685 calculate D2E/DX2 analytically ! ! R15 R(7,19) 2.2849 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0728 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3572 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.4163 calculate D2E/DX2 analytically ! ! R19 R(10,14) 2.2594 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0678 calculate D2E/DX2 analytically ! ! R21 R(11,19) 1.4051 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.4535 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0852 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4569 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4535 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.3694 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.1664 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 106.8487 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.086 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.317 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6368 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 97.6548 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 124.016 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 114.2669 calculate D2E/DX2 analytically ! ! A10 A(1,2,17) 121.5551 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 91.5389 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 95.9434 calculate D2E/DX2 analytically ! ! A13 A(10,2,17) 87.2447 calculate D2E/DX2 analytically ! ! A14 A(14,2,17) 121.853 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 114.4152 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 123.9668 calculate D2E/DX2 analytically ! ! A17 A(13,3,15) 121.3546 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 114.1662 calculate D2E/DX2 analytically ! ! A19 A(1,4,7) 110.0275 calculate D2E/DX2 analytically ! ! A20 A(1,4,8) 109.3085 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 109.1851 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 108.3642 calculate D2E/DX2 analytically ! ! A23 A(7,4,8) 105.4098 calculate D2E/DX2 analytically ! ! A24 A(1,5,23) 132.9598 calculate D2E/DX2 analytically ! ! A25 A(4,7,19) 123.621 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 106.2467 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 103.021 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 135.4392 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 111.0648 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 109.6839 calculate D2E/DX2 analytically ! ! A31 A(9,10,14) 88.8991 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 136.8367 calculate D2E/DX2 analytically ! ! A33 A(9,11,19) 110.5911 calculate D2E/DX2 analytically ! ! A34 A(12,11,19) 112.5665 calculate D2E/DX2 analytically ! ! A35 A(3,15,16) 122.1233 calculate D2E/DX2 analytically ! ! A36 A(3,15,17) 120.1651 calculate D2E/DX2 analytically ! ! A37 A(16,15,17) 117.4405 calculate D2E/DX2 analytically ! ! A38 A(2,17,15) 119.2769 calculate D2E/DX2 analytically ! ! A39 A(2,17,18) 122.4326 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 117.7512 calculate D2E/DX2 analytically ! ! A41 A(7,19,11) 87.9157 calculate D2E/DX2 analytically ! ! A42 A(7,19,21) 98.473 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 106.6167 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 106.7384 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.3136 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.3519 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.4822 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.4601 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7306 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0775 calculate D2E/DX2 analytically ! ! A51 A(5,23,21) 102.873 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -72.815 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -81.2457 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -167.9967 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,17) 29.0231 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 51.7962 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,10) 43.3655 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -43.3855 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,17) 153.6343 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,9) 166.0793 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,10) 157.6485 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,14) 70.8975 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,17) -92.0827 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) -13.0773 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 110.0794 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -134.6184 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,3) -137.7311 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,7) -14.5744 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,8) 100.7277 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,3) 106.6557 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,7) -130.1876 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,8) -14.8854 calculate D2E/DX2 analytically ! ! D22 D(2,1,5,23) -93.1971 calculate D2E/DX2 analytically ! ! D23 D(4,1,5,23) 33.8398 calculate D2E/DX2 analytically ! ! D24 D(6,1,5,23) 151.7511 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,11) 60.3288 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,20) -54.9795 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,11) 175.0652 calculate D2E/DX2 analytically ! ! D28 D(14,2,9,20) 59.7569 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -62.6869 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,20) -177.9953 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -23.4888 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 165.1277 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 79.2847 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -92.0988 calculate D2E/DX2 analytically ! ! D35 D(10,2,17,15) 105.3918 calculate D2E/DX2 analytically ! ! D36 D(10,2,17,18) -65.9916 calculate D2E/DX2 analytically ! ! D37 D(14,2,17,15) 174.8206 calculate D2E/DX2 analytically ! ! D38 D(14,2,17,18) 3.4371 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,1) 178.4587 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,7) 54.8467 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,8) -59.4806 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,1) -7.381 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,7) -130.993 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,8) 114.6797 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,16) -171.5402 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,17) 14.5956 calculate D2E/DX2 analytically ! ! D47 D(13,3,15,16) 2.2315 calculate D2E/DX2 analytically ! ! D48 D(13,3,15,17) -171.6327 calculate D2E/DX2 analytically ! ! D49 D(1,4,7,19) -65.2124 calculate D2E/DX2 analytically ! ! D50 D(3,4,7,19) 60.8161 calculate D2E/DX2 analytically ! ! D51 D(8,4,7,19) 177.0429 calculate D2E/DX2 analytically ! ! D52 D(1,5,23,21) 60.5684 calculate D2E/DX2 analytically ! ! D53 D(4,7,19,11) -13.1649 calculate D2E/DX2 analytically ! ! D54 D(4,7,19,21) 93.3278 calculate D2E/DX2 analytically ! ! D55 D(11,9,10,14) 126.1417 calculate D2E/DX2 analytically ! ! D56 D(14,9,10,2) -21.7342 calculate D2E/DX2 analytically ! ! D57 D(20,9,10,14) -78.963 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,12) 72.655 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,19) -108.321 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,12) -21.5096 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,19) 157.5145 calculate D2E/DX2 analytically ! ! D62 D(20,9,11,12) -176.6439 calculate D2E/DX2 analytically ! ! D63 D(20,9,11,19) 2.3801 calculate D2E/DX2 analytically ! ! D64 D(2,9,20,21) 111.4595 calculate D2E/DX2 analytically ! ! D65 D(10,9,20,21) -162.9207 calculate D2E/DX2 analytically ! ! D66 D(11,9,20,21) -1.3523 calculate D2E/DX2 analytically ! ! D67 D(9,11,19,7) 95.8247 calculate D2E/DX2 analytically ! ! D68 D(9,11,19,21) -2.3971 calculate D2E/DX2 analytically ! ! D69 D(12,11,19,7) -84.8983 calculate D2E/DX2 analytically ! ! D70 D(12,11,19,21) 176.8799 calculate D2E/DX2 analytically ! ! D71 D(3,15,17,2) 1.0582 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,18) 172.8432 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,2) -173.0877 calculate D2E/DX2 analytically ! ! D74 D(16,15,17,18) -1.3026 calculate D2E/DX2 analytically ! ! D75 D(7,19,21,20) -88.8662 calculate D2E/DX2 analytically ! ! D76 D(7,19,21,22) 154.7299 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,23) 27.9168 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,20) 1.4823 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,22) -114.9215 calculate D2E/DX2 analytically ! ! D80 D(11,19,21,23) 118.2654 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,19) -0.1237 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,22) 116.2074 calculate D2E/DX2 analytically ! ! D83 D(9,20,21,23) -116.7405 calculate D2E/DX2 analytically ! ! D84 D(19,21,23,5) -81.4205 calculate D2E/DX2 analytically ! ! D85 D(20,21,23,5) 33.7978 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,5) 156.3586 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665386 -0.248698 1.556090 2 6 0 0.925078 -1.314941 0.523185 3 6 0 1.668611 1.269058 -0.232636 4 6 0 0.920691 1.188081 1.064218 5 1 0 -0.367346 -0.339157 1.947140 6 1 0 1.332815 -0.466288 2.418904 7 1 0 -0.044070 1.733978 0.964730 8 1 0 1.495700 1.743243 1.834910 9 6 0 -0.835983 -0.934910 -0.739448 10 1 0 -0.566631 -1.899364 -1.124256 11 6 0 -0.722378 0.345848 -1.174034 12 1 0 -0.117171 0.880466 -1.872626 13 1 0 1.828452 2.283434 -0.597949 14 1 0 0.552336 -2.304836 0.796244 15 6 0 2.214998 0.206028 -0.854009 16 1 0 2.863940 0.313003 -1.719594 17 6 0 1.841894 -1.142123 -0.459111 18 1 0 2.212514 -1.965740 -1.060789 19 8 0 -1.668256 1.168684 -0.539625 20 8 0 -1.912270 -1.034438 0.175749 21 6 0 -2.464501 0.302399 0.319528 22 1 0 -3.495778 0.294979 -0.057459 23 1 0 -2.333327 0.627854 1.359051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507052 0.000000 3 C 2.551389 2.793055 0.000000 4 C 1.539952 2.560831 1.499257 0.000000 5 H 1.107988 2.156423 3.388643 2.184273 0.000000 6 H 1.112320 2.116651 3.186667 2.177604 1.768975 7 H 2.187245 3.229569 2.140820 1.112953 2.316792 8 H 2.176003 3.376199 2.128261 1.110318 2.796413 9 C 2.827453 2.200000 3.374511 3.293358 2.791469 10 H 3.380358 2.298001 3.978717 4.066185 3.450715 11 C 3.119768 2.890136 2.730453 2.901518 3.215122 12 H 3.693711 3.412624 2.455522 3.129990 4.017547 13 H 3.521974 3.875736 1.089936 2.187836 4.263448 14 H 2.194960 1.092424 3.882961 3.522494 2.456475 15 C 2.901146 2.423614 1.347099 2.513813 3.848657 16 H 3.984878 3.382225 2.133986 3.505936 4.930665 17 C 2.498683 1.354741 2.427985 2.932405 3.363858 18 H 3.491403 2.142430 3.383133 4.016348 4.283583 19 O 3.441929 3.744775 3.352462 3.045543 3.185899 20 O 3.027712 2.872270 4.277333 3.708724 2.451129 21 C 3.410130 3.761185 4.280412 3.577502 2.731076 22 H 4.496044 4.740565 5.258368 4.643381 3.769301 23 H 3.130407 3.884627 4.354322 3.315028 2.268489 6 7 8 9 10 6 H 0.000000 7 H 2.975165 0.000000 8 H 2.291202 1.768669 0.000000 9 C 3.859855 3.264094 4.385951 0.000000 10 H 4.267972 4.223518 5.126252 1.072753 0.000000 11 C 4.218126 2.638431 3.990780 1.357244 2.251158 12 H 4.725826 2.963851 4.134194 2.257515 2.913679 13 H 4.111937 2.500041 2.514226 4.180547 4.848631 14 H 2.573409 4.086087 4.284356 2.482434 2.259384 15 C 3.455751 3.278083 3.179733 3.259348 3.499024 16 H 4.480938 4.204912 4.068435 4.025842 4.125265 17 C 2.999814 3.722384 3.702394 2.700472 2.610905 18 H 3.889793 4.783598 4.759774 3.234069 2.780662 19 O 4.520227 2.284868 3.997393 2.271060 3.311841 20 O 3.985614 3.431733 4.699211 1.416293 2.061275 21 C 4.406571 2.885167 4.478349 2.303136 3.245641 22 H 5.479709 3.876838 5.531128 3.008695 3.812230 23 H 3.970017 2.572877 4.016464 3.014626 3.959149 11 12 13 14 15 11 C 0.000000 12 H 1.067765 0.000000 13 H 3.254665 2.716352 0.000000 14 H 3.540200 4.209187 4.962305 0.000000 15 C 2.958064 2.632767 2.128521 3.433980 0.000000 16 H 3.627725 3.038496 2.492573 4.304188 1.087109 17 C 3.049699 3.150687 3.428396 2.142610 1.453500 18 H 3.737627 3.766617 4.291527 2.513911 2.181591 19 O 1.405069 2.065388 3.670563 4.333695 4.013129 20 O 2.267807 3.329426 5.059633 2.841339 4.430970 21 C 2.295127 3.263381 4.816192 4.015749 4.825369 22 H 2.990163 3.879770 5.709072 4.886213 5.766747 23 H 3.015162 3.926690 4.887862 4.152647 5.075710 16 17 18 19 20 16 H 0.000000 17 C 2.179630 0.000000 18 H 2.459888 1.085228 0.000000 19 O 4.760811 4.203268 5.015636 0.000000 20 O 5.312260 3.808988 4.405700 2.329174 0.000000 21 C 5.705297 4.608466 5.378122 1.456914 1.453535 22 H 6.573358 5.542322 6.221103 2.082230 2.080681 23 H 6.048865 4.885796 5.766023 2.083216 2.083436 21 22 23 21 C 0.000000 22 H 1.098047 0.000000 23 H 1.097149 1.862417 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665386 0.248698 1.556090 2 6 0 -0.925078 1.314941 0.523185 3 6 0 -1.668611 -1.269058 -0.232636 4 6 0 -0.920691 -1.188081 1.064218 5 1 0 0.367346 0.339157 1.947140 6 1 0 -1.332815 0.466288 2.418904 7 1 0 0.044070 -1.733978 0.964730 8 1 0 -1.495700 -1.743243 1.834910 9 6 0 0.835983 0.934910 -0.739448 10 1 0 0.566631 1.899364 -1.124256 11 6 0 0.722378 -0.345848 -1.174034 12 1 0 0.117171 -0.880466 -1.872626 13 1 0 -1.828452 -2.283434 -0.597949 14 1 0 -0.552336 2.304836 0.796244 15 6 0 -2.214998 -0.206028 -0.854009 16 1 0 -2.863940 -0.313003 -1.719594 17 6 0 -1.841894 1.142123 -0.459111 18 1 0 -2.212514 1.965740 -1.060789 19 8 0 1.668256 -1.168684 -0.539625 20 8 0 1.912270 1.034438 0.175749 21 6 0 2.464501 -0.302399 0.319528 22 1 0 3.495778 -0.294979 -0.057459 23 1 0 2.333327 -0.627854 1.359051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9080256 1.0080420 0.9349880 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.257397325327 0.469970768217 2.940584030304 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.257397325327 0.469970768217 2.940584030304 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.257397325327 0.469970768217 2.940584030304 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.257397325327 0.469970768217 2.940584030304 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.748144336158 2.484877967964 0.988676459016 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 -1.748144336158 2.484877967964 0.988676459016 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 -1.748144336158 2.484877967964 0.988676459016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.748144336158 2.484877967964 0.988676459016 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.153217466379 -2.398172645367 -0.439618236468 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 -3.153217466379 -2.398172645367 -0.439618236468 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 -3.153217466379 -2.398172645367 -0.439618236468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.153217466379 -2.398172645367 -0.439618236468 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.739853516204 -2.245148115587 2.011080657869 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.739853516204 -2.245148115587 2.011080657869 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.739853516204 -2.245148115587 2.011080657869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.739853516204 -2.245148115587 2.011080657869 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.694183301967 0.640913748483 3.679561434569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.694183301967 0.640913748483 3.679561434569 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.518655399885 0.881156119773 4.571066193923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.518655399885 0.881156119773 4.571066193923 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.083280686468 -3.276743714400 1.823075584361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.083280686468 -3.276743714400 1.823075584361 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.826462918976 -3.294252390835 3.467477470675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.826462918976 -3.294252390835 3.467477470675 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.579778746940 1.766723872057 -1.397354117328 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.579778746940 1.766723872057 -1.397354117328 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.579778746940 1.766723872057 -1.397354117328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.579778746940 1.766723872057 -1.397354117328 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 1.070777005716 3.589277736181 -2.124535851072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 1.070777005716 3.589277736181 -2.124535851072 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.365096712229 -0.653558017288 -2.218602638515 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 32 SP 3 bf 87 - 90 1.365096712229 -0.653558017288 -2.218602638515 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 33 SP 1 bf 91 - 94 1.365096712229 -0.653558017288 -2.218602638515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.365096712229 -0.653558017288 -2.218602638515 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.221421354842 -1.663839765996 -3.538750197139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.221421354842 -1.663839765996 -3.538750197139 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.455272941511 -4.315065518906 -1.129959759251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.455272941511 -4.315065518906 -1.129959759251 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.043764271825 4.355508506347 1.504683187135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.043764271825 4.355508506347 1.504683187135 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.185739510119 -0.389337203425 -1.613843032838 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.185739510119 -0.389337203425 -1.613843032838 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.185739510119 -0.389337203425 -1.613843032838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.185739510119 -0.389337203425 -1.613843032838 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.412062140970 -0.591490809821 -3.249561627572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.412062140970 -0.591490809821 -3.249561627572 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.480675449573 2.158299060507 -0.867593962413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.480675449573 2.158299060507 -0.867593962413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.480675449573 2.158299060507 -0.867593962413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.480675449573 2.158299060507 -0.867593962413 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -4.181045943546 3.714709541327 -2.004600602596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -4.181045943546 3.714709541327 -2.004600602596 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.152547281769 -2.208492486077 -1.019743372277 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 O19 Shell 54 SP 3 bf 142 - 145 3.152547281769 -2.208492486077 -1.019743372277 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 O19 Shell 55 SP 1 bf 146 - 149 3.152547281769 -2.208492486077 -1.019743372277 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.152547281769 -2.208492486077 -1.019743372277 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.613666393809 1.954804788914 0.332117570310 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 O20 Shell 58 SP 3 bf 157 - 160 3.613666393809 1.954804788914 0.332117570310 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 O20 Shell 59 SP 1 bf 161 - 164 3.613666393809 1.954804788914 0.332117570310 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.613666393809 1.954804788914 0.332117570310 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.657232061764 -0.571450894915 0.603820503970 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 C21 Shell 62 SP 3 bf 172 - 175 4.657232061764 -0.571450894915 0.603820503970 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 C21 Shell 63 SP 1 bf 176 - 179 4.657232061764 -0.571450894915 0.603820503970 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.657232061764 -0.571450894915 0.603820503970 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.606063157155 -0.557428883340 -0.108581681688 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 6.606063157155 -0.557428883340 -0.108581681688 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.409349202907 -1.186471744486 2.568234282806 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 4.409349202907 -1.186471744486 2.568234282806 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 649.2844669402 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= 1.02D-03 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=164758057. 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) = -500.480069336 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0092 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= 1.18D-01 1.08D-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= 9.41D-03 3.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.98D-05 1.20D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-07 5.57D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-10 1.82D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 4.97D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 383 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 -- -19.17598 -19.17153 -10.29555 -10.23563 -10.22749 Alpha occ. eigenvalues -- -10.18717 -10.18241 -10.17980 -10.17951 -10.17270 Alpha occ. eigenvalues -- -10.16517 -1.09033 -1.00063 -0.83164 -0.76402 Alpha occ. eigenvalues -- -0.73576 -0.73361 -0.64427 -0.61353 -0.60691 Alpha occ. eigenvalues -- -0.58391 -0.53053 -0.51080 -0.49618 -0.46871 Alpha occ. eigenvalues -- -0.44559 -0.43993 -0.43641 -0.41490 -0.40633 Alpha occ. eigenvalues -- -0.38835 -0.38051 -0.37194 -0.35415 -0.34918 Alpha occ. eigenvalues -- -0.32819 -0.31976 -0.31434 -0.28972 -0.20841 Alpha occ. eigenvalues -- -0.17187 Alpha virt. eigenvalues -- -0.02075 0.03819 0.07897 0.10491 0.10916 Alpha virt. eigenvalues -- 0.11392 0.12431 0.13323 0.13672 0.14783 Alpha virt. eigenvalues -- 0.16286 0.16664 0.17425 0.18470 0.19506 Alpha virt. eigenvalues -- 0.19954 0.22218 0.23742 0.24840 0.25400 Alpha virt. eigenvalues -- 0.28656 0.33223 0.33924 0.38097 0.44049 Alpha virt. eigenvalues -- 0.46408 0.48731 0.50846 0.51198 0.53368 Alpha virt. eigenvalues -- 0.53551 0.54413 0.54789 0.57554 0.58455 Alpha virt. eigenvalues -- 0.59782 0.61565 0.63718 0.65278 0.67532 Alpha virt. eigenvalues -- 0.68413 0.69917 0.71926 0.73577 0.74853 Alpha virt. eigenvalues -- 0.77152 0.80393 0.81187 0.82033 0.82830 Alpha virt. eigenvalues -- 0.83647 0.85385 0.87522 0.87747 0.88123 Alpha virt. eigenvalues -- 0.88570 0.89677 0.90288 0.91504 0.93241 Alpha virt. eigenvalues -- 0.94811 0.95291 0.97987 1.02053 1.03595 Alpha virt. eigenvalues -- 1.04859 1.07833 1.10777 1.11684 1.14421 Alpha virt. eigenvalues -- 1.15935 1.19329 1.23013 1.24619 1.29391 Alpha virt. eigenvalues -- 1.33324 1.36626 1.38879 1.41649 1.42409 Alpha virt. eigenvalues -- 1.46292 1.47940 1.51826 1.53562 1.56413 Alpha virt. eigenvalues -- 1.59204 1.66562 1.68350 1.71941 1.75520 Alpha virt. eigenvalues -- 1.76276 1.80593 1.85006 1.87238 1.87662 Alpha virt. eigenvalues -- 1.91049 1.92538 1.94179 1.95058 1.96779 Alpha virt. eigenvalues -- 1.99541 2.00861 2.02051 2.04702 2.09099 Alpha virt. eigenvalues -- 2.11266 2.13474 2.18061 2.19272 2.20240 Alpha virt. eigenvalues -- 2.23867 2.24303 2.26305 2.28815 2.32922 Alpha virt. eigenvalues -- 2.35928 2.38181 2.39764 2.43452 2.47277 Alpha virt. eigenvalues -- 2.49485 2.50792 2.52063 2.61216 2.64538 Alpha virt. eigenvalues -- 2.65942 2.67206 2.69186 2.72362 2.72676 Alpha virt. eigenvalues -- 2.73592 2.84342 2.85466 2.88377 2.97137 Alpha virt. eigenvalues -- 3.11686 3.20117 4.01358 4.07915 4.13574 Alpha virt. eigenvalues -- 4.22834 4.27496 4.32812 4.36974 4.45043 Alpha virt. eigenvalues -- 4.46120 4.66448 4.72126 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17598 -19.17153 -10.29555 -10.23563 -10.22749 1 1 C 1S -0.00001 0.00000 -0.00004 -0.00019 0.00001 2 2S -0.00008 -0.00002 -0.00013 -0.00034 0.00015 3 2PX -0.00001 0.00002 -0.00009 -0.00019 -0.00002 4 2PY 0.00000 0.00001 0.00005 -0.00006 0.00008 5 2PZ 0.00001 -0.00004 0.00003 0.00032 0.00004 6 3S 0.00061 0.00003 0.00132 0.00042 -0.00120 7 3PX -0.00007 0.00017 0.00012 0.00106 -0.00004 8 3PY -0.00004 0.00014 0.00008 -0.00099 0.00043 9 3PZ -0.00038 0.00039 -0.00088 -0.00094 0.00074 10 4XX -0.00002 0.00002 -0.00006 -0.00014 0.00002 11 4YY 0.00000 0.00000 -0.00002 -0.00015 0.00001 12 4ZZ -0.00001 -0.00001 -0.00001 -0.00019 -0.00006 13 4XY 0.00000 0.00001 0.00001 -0.00004 0.00004 14 4XZ 0.00000 -0.00003 0.00004 0.00002 -0.00003 15 4YZ 0.00001 0.00001 -0.00003 0.00002 -0.00007 16 2 C 1S 0.00000 -0.00002 0.00008 -0.00026 -0.00001 17 2S 0.00001 -0.00014 0.00025 -0.00099 0.00013 18 2PX 0.00001 0.00005 0.00004 -0.00004 -0.00006 19 2PY 0.00001 -0.00001 -0.00007 0.00016 0.00002 20 2PZ 0.00001 0.00001 -0.00001 -0.00006 0.00008 21 3S -0.00037 0.00132 -0.00190 0.00387 -0.00021 22 3PX 0.00000 -0.00038 -0.00008 0.00162 -0.00012 23 3PY 0.00025 -0.00027 0.00125 -0.00087 -0.00022 24 3PZ -0.00013 -0.00057 0.00003 -0.00028 0.00000 25 4XX -0.00001 0.00005 0.00008 -0.00010 -0.00003 26 4YY -0.00002 -0.00002 0.00004 -0.00033 0.00000 27 4ZZ 0.00001 0.00002 0.00008 -0.00022 0.00000 28 4XY 0.00000 0.00001 0.00003 -0.00010 0.00001 29 4XZ -0.00001 0.00002 -0.00003 -0.00021 0.00004 30 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00002 31 3 C 1S -0.00004 0.00000 0.00000 0.00009 -0.00017 32 2S -0.00017 0.00002 -0.00003 0.00021 -0.00031 33 2PX -0.00003 0.00001 0.00001 0.00006 -0.00018 34 2PY -0.00002 -0.00001 0.00002 0.00009 -0.00010 35 2PZ 0.00000 0.00000 0.00001 0.00002 -0.00005 36 3S 0.00139 -0.00048 0.00040 -0.00070 0.00058 37 3PX 0.00024 -0.00005 0.00011 -0.00008 0.00007 38 3PY 0.00069 -0.00026 0.00004 -0.00044 0.00016 39 3PZ 0.00017 -0.00001 0.00014 -0.00008 -0.00027 40 4XX -0.00004 0.00000 0.00001 0.00011 -0.00016 41 4YY -0.00005 0.00000 0.00000 0.00007 -0.00022 42 4ZZ -0.00004 0.00001 0.00001 0.00007 -0.00015 43 4XY 0.00000 0.00000 0.00000 -0.00002 0.00004 44 4XZ 0.00002 -0.00001 0.00000 -0.00002 -0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00009 46 4 C 1S 0.00000 -0.00001 0.00002 0.00006 -0.00026 47 2S -0.00001 -0.00004 0.00011 0.00020 -0.00048 48 2PX 0.00002 -0.00002 -0.00002 0.00002 -0.00022 49 2PY 0.00004 -0.00001 -0.00005 -0.00001 -0.00015 50 2PZ -0.00002 0.00000 -0.00001 -0.00006 0.00033 51 3S -0.00020 0.00036 -0.00094 -0.00109 0.00196 52 3PX 0.00035 0.00006 -0.00010 -0.00075 0.00127 53 3PY -0.00060 0.00021 -0.00009 -0.00067 0.00121 54 3PZ 0.00043 -0.00010 0.00020 0.00022 -0.00149 55 4XX 0.00003 -0.00001 0.00000 0.00004 -0.00017 56 4YY -0.00003 0.00000 0.00001 0.00001 -0.00020 57 4ZZ -0.00002 -0.00003 0.00003 0.00009 -0.00021 58 4XY 0.00000 0.00000 -0.00002 -0.00007 0.00000 59 4XZ -0.00004 0.00001 0.00000 -0.00002 0.00003 60 4YZ 0.00001 0.00000 0.00001 0.00003 0.00004 61 5 H 1S -0.00003 0.00008 -0.00013 -0.00014 0.00009 62 2S 0.00009 -0.00046 0.00016 -0.00035 -0.00026 63 6 H 1S -0.00001 -0.00003 0.00002 0.00011 -0.00002 64 2S 0.00009 -0.00009 0.00023 0.00089 -0.00008 65 7 H 1S 0.00010 -0.00004 0.00001 0.00010 -0.00027 66 2S -0.00084 0.00002 0.00026 0.00013 -0.00025 67 8 H 1S -0.00004 0.00001 0.00003 -0.00003 0.00013 68 2S -0.00015 0.00005 0.00002 -0.00031 0.00102 69 9 C 1S 0.00000 0.00001 -0.00013 0.99206 -0.04510 70 2S 0.00010 0.00026 -0.00043 0.04996 -0.00294 71 2PX -0.00005 0.00026 0.00003 0.00042 -0.00001 72 2PY 0.00004 0.00005 0.00013 -0.00022 0.00035 73 2PZ -0.00001 0.00023 0.00005 0.00089 0.00003 74 3S -0.00007 -0.00227 0.00081 -0.02016 0.00878 75 3PX 0.00039 -0.00108 0.00048 0.00016 0.00022 76 3PY -0.00015 -0.00024 -0.00072 0.00415 -0.00423 77 3PZ 0.00034 -0.00105 0.00062 -0.00207 0.00002 78 4XX -0.00002 0.00015 0.00004 -0.00891 0.00022 79 4YY -0.00012 0.00005 -0.00003 -0.00858 0.00006 80 4ZZ -0.00002 0.00012 -0.00004 -0.00887 0.00017 81 4XY 0.00002 0.00005 -0.00008 -0.00005 0.00006 82 4XZ -0.00002 0.00012 0.00013 0.00020 0.00000 83 4YZ 0.00000 0.00006 -0.00001 -0.00001 -0.00008 84 10 H 1S 0.00007 0.00011 0.00005 -0.00027 0.00000 85 2S 0.00011 0.00005 0.00036 0.00129 0.00062 86 11 C 1S 0.00000 0.00000 -0.00011 0.04457 0.99192 87 2S 0.00023 0.00008 -0.00038 0.00146 0.04945 88 2PX 0.00022 -0.00005 -0.00002 -0.00001 0.00051 89 2PY -0.00023 -0.00001 -0.00015 -0.00026 -0.00041 90 2PZ 0.00015 -0.00003 -0.00005 -0.00008 0.00096 91 3S -0.00190 0.00019 0.00072 0.00845 -0.01673 92 3PX -0.00081 0.00050 0.00100 0.00083 -0.00097 93 3PY 0.00111 -0.00001 0.00055 0.00354 -0.00267 94 3PZ -0.00056 0.00043 0.00091 0.00271 -0.00341 95 4XX 0.00010 -0.00005 0.00003 -0.00063 -0.00899 96 4YY 0.00014 -0.00009 -0.00001 -0.00076 -0.00884 97 4ZZ 0.00003 -0.00005 -0.00004 -0.00058 -0.00910 98 4XY -0.00012 -0.00003 -0.00003 -0.00012 0.00001 99 4XZ 0.00004 -0.00004 0.00017 -0.00001 0.00027 100 4YZ -0.00005 -0.00004 0.00000 0.00001 0.00009 101 12 H 1S 0.00012 0.00008 0.00009 -0.00010 -0.00041 102 2S 0.00006 0.00021 0.00065 0.00091 0.00088 103 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00003 104 2S 0.00018 -0.00006 -0.00005 -0.00017 -0.00018 105 14 H 1S 0.00000 0.00003 0.00001 -0.00019 0.00004 106 2S -0.00005 0.00005 -0.00034 -0.00032 0.00021 107 15 C 1S 0.00002 -0.00001 0.00000 0.00002 -0.00009 108 2S 0.00010 -0.00005 0.00001 0.00009 -0.00012 109 2PX 0.00001 -0.00001 -0.00002 0.00002 -0.00009 110 2PY 0.00002 0.00001 -0.00003 -0.00003 -0.00002 111 2PZ -0.00001 -0.00001 -0.00001 0.00002 0.00001 112 3S -0.00114 0.00057 -0.00058 -0.00018 0.00030 113 3PX -0.00047 0.00032 -0.00015 -0.00011 0.00021 114 3PY -0.00001 -0.00004 -0.00023 -0.00028 0.00032 115 3PZ -0.00039 0.00030 -0.00020 0.00002 0.00001 116 4XX 0.00001 -0.00001 0.00000 0.00001 -0.00005 117 4YY 0.00002 0.00000 -0.00002 0.00001 -0.00003 118 4ZZ 0.00004 -0.00001 -0.00002 0.00004 -0.00012 119 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00001 120 4XZ -0.00002 0.00001 0.00000 -0.00002 -0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00004 122 16 H 1S 0.00000 0.00002 0.00000 0.00002 0.00004 123 2S -0.00013 0.00010 -0.00006 -0.00004 -0.00005 124 17 C 1S 0.00000 0.00002 -0.00003 -0.00013 -0.00004 125 2S -0.00002 0.00013 -0.00012 -0.00028 0.00000 126 2PX -0.00001 -0.00001 0.00000 -0.00006 -0.00004 127 2PY -0.00002 0.00000 0.00003 0.00003 0.00003 128 2PZ -0.00001 -0.00003 0.00003 0.00001 0.00002 129 3S 0.00045 -0.00141 0.00121 0.00088 -0.00020 130 3PX 0.00007 -0.00054 0.00036 -0.00006 0.00006 131 3PY -0.00030 0.00016 -0.00077 -0.00004 0.00022 132 3PZ 0.00007 -0.00040 0.00025 -0.00014 -0.00002 133 4XX -0.00001 0.00000 -0.00002 -0.00006 -0.00003 134 4YY 0.00001 0.00002 -0.00002 -0.00015 -0.00004 135 4ZZ 0.00000 0.00002 -0.00005 -0.00006 -0.00004 136 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 137 4XZ 0.00000 -0.00004 0.00002 0.00003 -0.00001 138 4YZ 0.00000 0.00000 -0.00001 0.00007 0.00002 139 18 H 1S 0.00001 0.00002 0.00003 0.00000 0.00002 140 2S 0.00006 -0.00008 0.00021 -0.00026 -0.00011 141 19 O 1S 0.99271 0.00036 -0.00008 0.00005 -0.00008 142 2S 0.02570 0.00007 -0.00008 0.00024 -0.00004 143 2PX -0.00006 0.00001 -0.00007 0.00004 0.00004 144 2PY 0.00090 -0.00002 0.00003 0.00003 -0.00001 145 2PZ 0.00010 0.00001 -0.00005 0.00003 0.00004 146 3S 0.01306 -0.00019 0.00170 -0.00210 0.00181 147 3PX -0.00035 0.00008 0.00047 -0.00004 -0.00022 148 3PY 0.00039 0.00005 -0.00035 -0.00063 -0.00020 149 3PZ 0.00001 0.00004 0.00035 -0.00023 0.00004 150 4XX -0.00822 0.00002 -0.00019 0.00009 -0.00022 151 4YY -0.00830 -0.00004 -0.00039 0.00022 -0.00032 152 4ZZ -0.00823 0.00002 -0.00019 0.00012 -0.00012 153 4XY -0.00001 0.00001 -0.00016 -0.00006 0.00030 154 4XZ -0.00006 -0.00002 -0.00025 0.00000 -0.00041 155 4YZ -0.00003 -0.00002 -0.00024 0.00002 0.00018 156 20 O 1S -0.00035 0.99272 -0.00008 -0.00014 0.00007 157 2S 0.00004 0.02573 -0.00005 -0.00031 0.00029 158 2PX 0.00001 -0.00026 -0.00009 0.00009 0.00003 159 2PY 0.00001 -0.00076 0.00002 -0.00002 -0.00005 160 2PZ 0.00002 -0.00041 -0.00005 0.00004 -0.00001 161 3S -0.00008 0.01299 0.00158 0.00334 -0.00242 162 3PX 0.00006 -0.00041 0.00062 -0.00085 0.00005 163 3PY -0.00010 -0.00025 -0.00004 0.00016 0.00066 164 3PZ -0.00001 -0.00029 0.00043 -0.00015 0.00019 165 4XX 0.00002 -0.00818 -0.00012 -0.00038 0.00018 166 4YY -0.00003 -0.00828 -0.00057 -0.00026 0.00020 167 4ZZ 0.00002 -0.00819 0.00000 -0.00046 0.00022 168 4XY -0.00001 0.00002 0.00019 0.00003 0.00006 169 4XZ -0.00002 -0.00004 -0.00011 -0.00049 0.00009 170 4YZ -0.00002 -0.00002 -0.00002 -0.00006 0.00005 171 21 C 1S 0.00002 0.00002 0.99307 0.00000 0.00000 172 2S 0.00018 0.00018 0.04853 -0.00043 -0.00038 173 2PX -0.00016 -0.00009 -0.00076 -0.00004 -0.00006 174 2PY -0.00021 0.00031 0.00024 -0.00006 0.00007 175 2PZ -0.00019 -0.00003 -0.00050 -0.00006 -0.00001 176 3S -0.00197 -0.00191 -0.01399 0.00180 0.00173 177 3PX 0.00049 0.00025 0.00080 -0.00082 -0.00072 178 3PY 0.00056 -0.00084 -0.00021 0.00018 0.00053 179 3PZ 0.00049 0.00009 0.00036 -0.00058 -0.00066 180 4XX 0.00013 0.00008 -0.00871 0.00006 0.00007 181 4YY 0.00021 0.00037 -0.00878 0.00001 0.00000 182 4ZZ 0.00017 0.00004 -0.00871 -0.00004 -0.00001 183 4XY 0.00012 -0.00012 0.00000 -0.00006 -0.00005 184 4XZ 0.00014 0.00003 -0.00003 0.00015 0.00015 185 4YZ 0.00016 -0.00001 -0.00002 -0.00002 -0.00001 186 22 H 1S 0.00012 0.00012 -0.00017 -0.00008 -0.00009 187 2S 0.00005 0.00009 0.00253 0.00003 -0.00003 188 23 H 1S 0.00009 0.00008 -0.00010 -0.00006 -0.00006 189 2S 0.00015 0.00013 0.00262 -0.00006 0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -10.18717 -10.18241 -10.17980 -10.17951 -10.17270 1 1 C 1S 0.02632 0.99214 -0.02079 -0.02856 0.00018 2 2S 0.00096 0.05041 -0.00131 -0.00192 -0.00019 3 2PX 0.00005 0.00003 0.00003 -0.00002 0.00002 4 2PY -0.00003 0.00007 0.00002 0.00003 0.00002 5 2PZ -0.00007 -0.00019 0.00012 0.00000 -0.00002 6 3S 0.00671 -0.02200 0.00231 0.00761 0.00207 7 3PX -0.00111 0.00020 0.00012 -0.00089 -0.00036 8 3PY 0.00137 0.00021 -0.00126 -0.00217 -0.00023 9 3PZ -0.00271 0.00224 -0.00035 -0.00205 -0.00071 10 4XX -0.00035 -0.00871 0.00006 0.00009 -0.00008 11 4YY -0.00057 -0.00889 -0.00008 -0.00013 -0.00001 12 4ZZ -0.00032 -0.00884 0.00007 0.00013 -0.00002 13 4XY 0.00008 -0.00003 -0.00006 -0.00003 -0.00002 14 4XZ -0.00005 -0.00005 0.00003 -0.00002 0.00001 15 4YZ 0.00019 -0.00002 -0.00001 -0.00005 0.00000 16 2 C 1S 0.99266 -0.02654 0.00111 0.00022 -0.00059 17 2S 0.05093 -0.00152 -0.00051 0.00026 -0.00005 18 2PX 0.00031 -0.00002 -0.00003 0.00000 0.00006 19 2PY -0.00039 0.00008 0.00017 0.00001 -0.00002 20 2PZ -0.00016 -0.00006 -0.00004 -0.00007 0.00005 21 3S -0.02476 0.00579 0.00303 -0.00362 -0.00239 22 3PX 0.00027 0.00041 -0.00021 0.00074 0.00055 23 3PY 0.00434 -0.00250 -0.00118 0.00166 0.00131 24 3PZ 0.00194 0.00195 -0.00065 0.00051 0.00011 25 4XX -0.00884 0.00010 -0.00016 0.00002 0.00004 26 4YY -0.00871 0.00004 -0.00014 0.00010 0.00007 27 4ZZ -0.00875 -0.00006 -0.00013 0.00006 0.00004 28 4XY 0.00009 0.00009 -0.00001 -0.00003 -0.00002 29 4XZ 0.00026 0.00000 0.00003 -0.00004 0.00004 30 4YZ 0.00004 0.00014 0.00002 0.00004 0.00004 31 3 C 1S -0.00103 0.00149 0.82461 -0.55027 -0.05660 32 2S -0.00056 0.00008 0.04145 -0.02797 -0.00339 33 2PX -0.00016 -0.00004 0.00028 -0.00019 0.00015 34 2PY -0.00016 -0.00004 0.00019 -0.00016 -0.00029 35 2PZ -0.00006 -0.00011 0.00000 -0.00017 0.00007 36 3S 0.00430 -0.00175 -0.01316 0.01606 0.00811 37 3PX 0.00036 -0.00014 0.00015 0.00193 -0.00053 38 3PY 0.00259 -0.00085 -0.00281 0.00331 0.00361 39 3PZ 0.00060 -0.00021 0.00080 0.00332 -0.00018 40 4XX -0.00022 -0.00006 -0.00768 0.00491 0.00032 41 4YY -0.00010 0.00001 -0.00741 0.00490 0.00031 42 4ZZ -0.00013 -0.00003 -0.00774 0.00477 0.00035 43 4XY -0.00001 0.00001 -0.00010 0.00006 0.00007 44 4XZ 0.00009 0.00000 0.00003 -0.00015 -0.00010 45 4YZ -0.00005 0.00001 -0.00002 0.00008 0.00008 46 4 C 1S 0.00012 0.03495 0.55075 0.82569 0.00129 47 2S 0.00001 0.00124 0.02783 0.04217 0.00013 48 2PX -0.00008 -0.00001 0.00017 -0.00011 0.00009 49 2PY -0.00011 -0.00006 0.00008 0.00008 -0.00001 50 2PZ 0.00012 -0.00002 -0.00011 -0.00014 0.00005 51 3S -0.00207 0.00619 -0.00804 -0.02231 -0.00216 52 3PX 0.00105 0.00025 -0.00158 0.00138 0.00007 53 3PY -0.00077 0.00292 -0.00014 -0.00242 -0.00090 54 3PZ 0.00034 0.00015 -0.00048 0.00246 0.00048 55 4XX -0.00009 -0.00049 -0.00497 -0.00718 -0.00001 56 4YY -0.00004 -0.00071 -0.00494 -0.00736 0.00001 57 4ZZ -0.00006 -0.00055 -0.00509 -0.00715 0.00005 58 4XY 0.00003 -0.00005 -0.00005 0.00004 0.00000 59 4XZ 0.00000 -0.00001 -0.00020 0.00002 0.00003 60 4YZ 0.00000 -0.00015 -0.00011 0.00008 0.00000 61 5 H 1S -0.00018 0.00014 -0.00012 -0.00025 -0.00004 62 2S 0.00031 0.00310 -0.00001 0.00006 0.00006 63 6 H 1S -0.00029 0.00011 -0.00003 -0.00025 -0.00007 64 2S 0.00020 0.00250 -0.00005 0.00004 -0.00001 65 7 H 1S 0.00002 -0.00030 0.00002 0.00025 0.00008 66 2S -0.00047 0.00021 0.00236 0.00207 0.00011 67 8 H 1S 0.00011 -0.00020 -0.00017 0.00025 0.00005 68 2S 0.00030 0.00005 0.00133 0.00201 -0.00018 69 9 C 1S -0.00019 0.00001 0.00006 0.00000 0.00001 70 2S -0.00136 -0.00031 0.00053 0.00002 0.00006 71 2PX 0.00010 0.00006 -0.00007 0.00004 0.00001 72 2PY 0.00006 0.00018 0.00002 0.00007 0.00007 73 2PZ -0.00004 -0.00018 0.00009 0.00004 0.00002 74 3S 0.00776 0.00212 -0.00495 -0.00101 -0.00090 75 3PX -0.00099 0.00063 -0.00016 -0.00056 0.00055 76 3PY -0.00135 -0.00215 0.00275 0.00064 0.00014 77 3PZ 0.00255 0.00094 -0.00138 0.00002 0.00041 78 4XX -0.00004 -0.00020 0.00005 0.00001 0.00000 79 4YY -0.00030 -0.00011 0.00005 -0.00003 -0.00002 80 4ZZ -0.00023 -0.00013 0.00015 0.00001 0.00002 81 4XY -0.00003 0.00003 -0.00006 0.00003 -0.00003 82 4XZ -0.00010 0.00010 -0.00006 -0.00003 -0.00003 83 4YZ 0.00004 0.00001 0.00005 -0.00001 0.00000 84 10 H 1S -0.00022 0.00011 -0.00001 -0.00003 0.00009 85 2S 0.00003 0.00110 -0.00082 -0.00020 0.00008 86 11 C 1S 0.00004 0.00003 -0.00004 0.00003 0.00002 87 2S 0.00012 0.00008 -0.00084 -0.00009 -0.00007 88 2PX -0.00001 -0.00001 0.00026 -0.00013 0.00012 89 2PY -0.00015 -0.00012 0.00009 -0.00004 -0.00005 90 2PZ -0.00006 -0.00007 -0.00017 -0.00011 -0.00006 91 3S -0.00268 -0.00183 0.00656 0.00089 -0.00003 92 3PX -0.00004 -0.00027 0.00044 0.00109 -0.00102 93 3PY -0.00087 -0.00059 0.00053 0.00101 0.00132 94 3PZ -0.00135 -0.00062 0.00311 0.00083 -0.00003 95 4XX 0.00000 -0.00004 -0.00025 -0.00015 -0.00011 96 4YY 0.00001 0.00000 -0.00022 -0.00002 -0.00006 97 4ZZ -0.00008 -0.00004 -0.00023 -0.00002 -0.00010 98 4XY 0.00006 0.00001 -0.00006 -0.00005 0.00006 99 4XZ -0.00004 0.00000 0.00010 0.00002 -0.00006 100 4YZ -0.00005 -0.00006 0.00001 0.00002 0.00011 101 12 H 1S 0.00009 0.00002 -0.00027 0.00022 -0.00020 102 2S -0.00048 -0.00013 0.00087 0.00030 0.00071 103 13 H 1S 0.00006 -0.00004 -0.00035 0.00017 0.00004 104 2S 0.00078 0.00001 0.00128 -0.00030 0.00047 105 14 H 1S -0.00007 -0.00009 -0.00005 -0.00004 -0.00006 106 2S 0.00172 0.00007 0.00035 -0.00028 -0.00022 107 15 C 1S 0.00014 -0.00021 0.04599 -0.03219 0.99098 108 2S -0.00001 -0.00016 0.00172 -0.00127 0.04980 109 2PX -0.00009 -0.00003 -0.00006 0.00001 0.00031 110 2PY -0.00005 -0.00005 0.00025 -0.00009 -0.00002 111 2PZ -0.00004 -0.00008 -0.00023 0.00008 0.00009 112 3S -0.00361 0.00173 0.00566 -0.00527 -0.01892 113 3PX -0.00130 0.00059 0.00174 -0.00184 -0.00311 114 3PY 0.00049 0.00021 -0.00186 0.00011 -0.00031 115 3PZ -0.00179 0.00082 0.00230 -0.00255 -0.00303 116 4XX 0.00002 -0.00009 -0.00056 0.00035 -0.00932 117 4YY 0.00002 0.00000 -0.00065 0.00051 -0.00906 118 4ZZ -0.00003 -0.00006 -0.00054 0.00038 -0.00919 119 4XY 0.00004 -0.00001 0.00001 -0.00006 -0.00010 120 4XZ 0.00005 0.00002 0.00003 0.00002 0.00014 121 4YZ 0.00002 -0.00002 0.00006 -0.00001 -0.00010 122 16 H 1S -0.00009 0.00003 -0.00003 -0.00007 -0.00044 123 2S -0.00032 0.00031 0.00071 -0.00068 0.00114 124 17 C 1S 0.01684 -0.00073 0.00051 -0.00045 0.02360 125 2S 0.00021 -0.00017 -0.00001 -0.00010 0.00071 126 2PX -0.00010 -0.00004 -0.00001 0.00002 0.00005 127 2PY -0.00003 0.00007 0.00008 -0.00002 0.00023 128 2PZ -0.00028 -0.00008 0.00000 0.00000 0.00001 129 3S 0.00887 -0.00067 -0.00191 0.00335 0.00691 130 3PX 0.00315 0.00020 -0.00083 0.00065 0.00049 131 3PY -0.00165 0.00077 0.00053 -0.00134 -0.00346 132 3PZ 0.00356 0.00007 -0.00097 0.00097 0.00070 133 4XX -0.00028 -0.00003 -0.00004 -0.00001 -0.00046 134 4YY -0.00023 -0.00002 0.00003 -0.00002 -0.00062 135 4ZZ -0.00042 -0.00001 0.00000 -0.00001 -0.00045 136 4XY -0.00009 0.00006 -0.00001 0.00002 -0.00014 137 4XZ -0.00008 0.00007 0.00002 0.00003 -0.00005 138 4YZ -0.00009 -0.00003 0.00002 0.00003 -0.00012 139 18 H 1S -0.00001 -0.00003 -0.00006 0.00004 -0.00003 140 2S 0.00098 0.00003 -0.00015 0.00033 0.00065 141 19 O 1S 0.00000 0.00004 0.00011 -0.00001 -0.00005 142 2S -0.00003 0.00018 0.00051 -0.00004 -0.00024 143 2PX 0.00000 -0.00001 -0.00007 0.00007 0.00001 144 2PY 0.00004 0.00002 -0.00001 -0.00003 -0.00001 145 2PZ -0.00002 0.00003 0.00000 0.00000 0.00005 146 3S 0.00050 -0.00065 -0.00305 -0.00010 0.00136 147 3PX -0.00021 -0.00005 0.00115 -0.00016 -0.00036 148 3PY 0.00005 -0.00016 -0.00048 -0.00008 0.00021 149 3PZ 0.00011 -0.00028 0.00024 -0.00002 -0.00044 150 4XX 0.00003 0.00014 0.00018 0.00000 -0.00012 151 4YY -0.00002 0.00009 0.00032 -0.00010 -0.00014 152 4ZZ 0.00002 0.00011 0.00036 -0.00007 -0.00012 153 4XY 0.00000 0.00001 0.00007 -0.00002 -0.00005 154 4XZ -0.00001 -0.00001 0.00001 0.00003 0.00005 155 4YZ -0.00003 -0.00004 0.00002 0.00003 -0.00005 156 20 O 1S 0.00009 0.00005 -0.00004 0.00002 0.00002 157 2S 0.00042 0.00024 -0.00023 0.00007 0.00007 158 2PX -0.00004 0.00002 0.00002 -0.00004 -0.00001 159 2PY -0.00001 0.00000 0.00002 -0.00004 0.00000 160 2PZ -0.00003 0.00001 0.00000 0.00001 0.00000 161 3S -0.00263 -0.00156 0.00166 -0.00005 -0.00039 162 3PX 0.00116 0.00037 -0.00062 0.00008 0.00010 163 3PY 0.00005 0.00037 -0.00026 0.00012 0.00000 164 3PZ 0.00055 0.00011 -0.00027 -0.00013 0.00006 165 4XX 0.00010 0.00010 -0.00003 0.00006 0.00005 166 4YY 0.00023 0.00010 -0.00014 0.00004 0.00004 167 4ZZ 0.00030 0.00011 -0.00012 0.00010 0.00005 168 4XY -0.00003 -0.00004 0.00003 -0.00001 0.00000 169 4XZ -0.00006 -0.00001 0.00002 -0.00001 0.00000 170 4YZ -0.00002 -0.00003 0.00002 -0.00001 0.00000 171 21 C 1S 0.00002 0.00000 0.00001 0.00001 0.00000 172 2S 0.00018 -0.00006 0.00006 0.00005 -0.00002 173 2PX -0.00012 0.00003 -0.00004 -0.00001 -0.00001 174 2PY 0.00004 0.00004 -0.00006 0.00001 0.00000 175 2PZ 0.00005 -0.00008 -0.00001 -0.00004 0.00002 176 3S -0.00069 0.00093 -0.00020 0.00004 0.00012 177 3PX 0.00056 -0.00038 0.00022 0.00008 0.00000 178 3PY -0.00013 -0.00026 0.00017 -0.00003 -0.00007 179 3PZ -0.00038 0.00036 0.00012 0.00025 -0.00005 180 4XX 0.00007 -0.00007 0.00002 -0.00001 0.00000 181 4YY 0.00004 0.00000 0.00000 0.00003 0.00001 182 4ZZ 0.00009 -0.00002 0.00000 0.00003 -0.00001 183 4XY -0.00001 0.00003 0.00001 -0.00002 0.00002 184 4XZ -0.00003 0.00002 -0.00002 -0.00002 0.00000 185 4YZ 0.00000 0.00001 -0.00003 0.00002 0.00001 186 22 H 1S -0.00004 0.00000 -0.00001 0.00000 -0.00001 187 2S -0.00025 0.00015 -0.00006 0.00003 -0.00003 188 23 H 1S 0.00009 -0.00003 0.00005 0.00002 0.00000 189 2S 0.00034 -0.00078 -0.00014 -0.00032 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -10.16517 -1.09033 -1.00063 -0.83164 -0.76402 1 1 C 1S 0.00024 -0.00226 -0.00143 -0.08544 0.01932 2 2S -0.00010 0.00325 0.00291 0.15995 -0.03663 3 2PX 0.00011 0.00153 0.00149 -0.01674 0.00669 4 2PY -0.00005 0.00041 0.00123 -0.00185 0.02079 5 2PZ 0.00006 -0.00113 -0.00052 -0.04001 -0.00271 6 3S -0.00074 0.00033 -0.00649 0.11940 -0.02791 7 3PX -0.00027 0.00181 0.00112 -0.00379 0.00202 8 3PY 0.00018 -0.00080 -0.00101 0.00051 0.00814 9 3PZ 0.00023 -0.00198 0.00196 -0.00238 0.00239 10 4XX -0.00003 0.00010 0.00035 -0.00243 0.00038 11 4YY -0.00003 -0.00005 -0.00014 0.00185 -0.00086 12 4ZZ 0.00002 -0.00027 -0.00015 0.00081 0.00122 13 4XY 0.00003 0.00007 0.00014 -0.00012 -0.00058 14 4XZ 0.00004 -0.00040 -0.00035 0.00203 -0.00060 15 4YZ -0.00003 -0.00001 -0.00012 -0.00082 -0.00212 16 2 C 1S -0.01723 -0.00316 -0.00379 -0.09811 -0.01272 17 2S -0.00114 0.00329 0.00250 0.18212 0.02260 18 2PX 0.00025 0.00255 0.00289 -0.02779 0.01278 19 2PY 0.00007 -0.00065 0.00044 -0.04110 0.01049 20 2PZ 0.00012 -0.00074 -0.00087 -0.01523 -0.01622 21 3S 0.00570 0.01415 0.02355 0.14465 0.03361 22 3PX -0.00204 -0.00179 0.00246 -0.00105 -0.00141 23 3PY -0.00146 -0.00438 -0.00982 -0.01041 0.00012 24 3PZ -0.00144 -0.00520 -0.00277 -0.00766 -0.01252 25 4XX -0.00001 0.00030 0.00054 -0.00520 0.00054 26 4YY 0.00008 -0.00054 -0.00069 -0.00003 -0.00138 27 4ZZ -0.00002 -0.00023 -0.00067 -0.00107 -0.00015 28 4XY 0.00003 -0.00008 -0.00019 0.00261 0.00002 29 4XZ -0.00013 -0.00002 -0.00010 0.00660 -0.00099 30 4YZ 0.00000 0.00006 -0.00002 -0.00143 0.00143 31 3 C 1S 0.00072 -0.00112 0.00138 -0.08940 0.04149 32 2S 0.00000 0.00137 0.00017 0.16804 -0.08052 33 2PX 0.00004 0.00077 0.00001 0.00100 0.00369 34 2PY -0.00005 0.00055 0.00021 0.04980 -0.01157 35 2PZ 0.00004 0.00017 0.00020 0.01076 -0.01078 36 3S -0.00217 0.00307 -0.01483 0.11549 -0.06047 37 3PX -0.00019 0.00198 -0.00388 0.00412 0.00138 38 3PY -0.00103 -0.00095 -0.00741 0.00481 -0.00079 39 3PZ -0.00032 0.00081 -0.00093 0.00251 -0.00312 40 4XX 0.00003 -0.00008 0.00057 -0.00640 0.00317 41 4YY 0.00008 -0.00018 0.00048 0.00229 -0.00054 42 4ZZ 0.00001 -0.00007 0.00042 -0.00122 -0.00016 43 4XY 0.00000 0.00007 0.00002 -0.00145 0.00103 44 4XZ 0.00006 0.00009 -0.00013 0.00627 -0.00344 45 4YZ -0.00002 0.00002 0.00014 -0.00068 -0.00009 46 4 C 1S 0.00005 -0.00170 0.00129 -0.08171 0.04080 47 2S -0.00006 0.00293 -0.00163 0.15214 -0.07791 48 2PX 0.00000 0.00138 -0.00125 -0.01381 0.01081 49 2PY -0.00003 0.00035 0.00090 0.03285 -0.00292 50 2PZ -0.00003 -0.00097 0.00054 -0.02321 0.00762 51 3S 0.00097 -0.00060 0.00284 0.11862 -0.05955 52 3PX -0.00010 0.00080 -0.00252 0.00046 0.00211 53 3PY 0.00026 0.00131 -0.00011 0.00540 0.00081 54 3PZ -0.00021 0.00081 0.00063 -0.00262 0.00124 55 4XX -0.00002 0.00019 -0.00008 -0.00189 0.00046 56 4YY -0.00002 -0.00014 0.00050 0.00156 0.00077 57 4ZZ -0.00001 -0.00006 0.00021 0.00047 -0.00026 58 4XY 0.00002 0.00012 -0.00014 0.00022 0.00019 59 4XZ 0.00002 -0.00033 0.00037 0.00267 -0.00144 60 4YZ 0.00000 0.00004 -0.00001 0.00015 -0.00017 61 5 H 1S 0.00003 0.00270 0.00309 0.03819 -0.01044 62 2S 0.00037 0.00271 0.00193 0.00192 -0.00700 63 6 H 1S -0.00003 0.00063 0.00059 0.04010 -0.01227 64 2S -0.00019 0.00147 0.00043 0.00279 -0.00402 65 7 H 1S -0.00002 0.00322 -0.00382 0.03651 -0.02066 66 2S 0.00000 0.00190 -0.00162 -0.00012 -0.00603 67 8 H 1S -0.00002 0.00043 -0.00050 0.03688 -0.02399 68 2S -0.00001 0.00024 -0.00156 0.00377 -0.00470 69 9 C 1S 0.00000 -0.05624 -0.04426 -0.02757 -0.12619 70 2S -0.00020 0.10511 0.08762 0.05453 0.25116 71 2PX 0.00022 0.05342 0.05989 -0.02057 0.00029 72 2PY -0.00004 -0.02792 0.02365 -0.00974 -0.06122 73 2PZ -0.00002 0.03711 0.05518 -0.00134 -0.02641 74 3S 0.00024 0.03618 -0.01710 0.03759 0.18662 75 3PX -0.00196 -0.00355 -0.01949 -0.00427 -0.00819 76 3PY 0.00041 0.00233 0.03436 -0.00113 -0.00606 77 3PZ -0.00084 -0.00400 -0.01696 0.00033 -0.00418 78 4XX -0.00014 0.00303 0.00634 -0.00128 -0.00989 79 4YY -0.00008 -0.00091 -0.00862 0.00163 0.00688 80 4ZZ -0.00026 -0.00066 0.00263 -0.00164 -0.00880 81 4XY 0.00000 -0.00188 0.00044 0.00015 -0.00041 82 4XZ -0.00010 0.01054 0.01226 -0.00096 0.00397 83 4YZ -0.00001 0.00001 -0.00122 0.00015 0.00308 84 10 H 1S -0.00027 0.01348 0.01664 0.01844 0.07050 85 2S -0.00023 -0.00352 -0.01066 0.00346 0.01229 86 11 C 1S 0.00002 -0.05806 0.04231 -0.02361 -0.11951 87 2S -0.00005 0.10793 -0.08244 0.04775 0.23988 88 2PX 0.00008 0.05579 -0.04831 -0.01377 0.01173 89 2PY -0.00003 -0.01283 0.06415 0.01515 0.06783 90 2PZ -0.00002 0.04693 -0.02828 0.00724 0.02513 91 3S 0.00017 0.03621 0.01522 0.02752 0.15981 92 3PX 0.00040 -0.00459 0.02550 -0.00383 -0.00475 93 3PY -0.00009 -0.00004 0.01487 0.00139 0.00721 94 3PZ 0.00031 -0.00409 0.03110 -0.00134 -0.00227 95 4XX -0.00003 0.00212 -0.00410 -0.00097 -0.00862 96 4YY -0.00004 0.00089 0.00261 0.00100 0.00524 97 4ZZ -0.00006 -0.00171 0.00158 -0.00071 -0.00738 98 4XY 0.00007 -0.00586 0.00969 0.00058 0.00124 99 4XZ 0.00001 0.00991 -0.00820 -0.00018 0.00573 100 4YZ 0.00003 -0.00235 0.00773 0.00170 0.00658 101 12 H 1S 0.00003 0.01336 -0.01542 0.01641 0.06079 102 2S 0.00003 -0.00406 0.01266 0.00168 0.00817 103 13 H 1S -0.00004 0.00005 -0.00035 0.03560 -0.02145 104 2S -0.00009 -0.00019 -0.00247 0.00390 -0.00351 105 14 H 1S 0.00003 0.00118 0.00182 0.04050 0.01240 106 2S 0.00041 0.00307 0.00368 0.00492 0.00383 107 15 C 1S -0.02398 -0.00049 -0.00008 -0.09107 0.02801 108 2S -0.00169 0.00169 -0.00179 0.17244 -0.05509 109 2PX -0.00009 0.00102 -0.00038 0.03878 -0.00590 110 2PY -0.00020 0.00035 0.00056 0.00162 0.01911 111 2PZ -0.00013 0.00034 0.00009 0.04050 -0.01376 112 3S 0.00753 0.00127 0.01643 0.11427 -0.03237 113 3PX 0.00206 -0.00024 0.00824 0.00543 0.00395 114 3PY 0.00205 -0.00074 0.00173 0.00142 0.00196 115 3PZ 0.00217 0.00061 0.00611 0.00322 0.00287 116 4XX 0.00005 0.00021 -0.00004 -0.00491 0.00213 117 4YY -0.00029 0.00021 -0.00008 0.00290 -0.00009 118 4ZZ 0.00001 0.00028 -0.00031 -0.00269 0.00038 119 4XY -0.00001 0.00010 0.00014 0.00016 0.00139 120 4XZ 0.00001 0.00003 0.00021 0.00703 -0.00221 121 4YZ -0.00006 -0.00003 0.00007 -0.00020 0.00142 122 16 H 1S -0.00002 0.00009 0.00011 0.03548 -0.01335 123 2S 0.00056 -0.00002 0.00229 0.00338 -0.00052 124 17 C 1S 0.99244 -0.00068 -0.00054 -0.09378 0.00001 125 2S 0.05003 0.00354 0.00343 0.17760 0.00195 126 2PX 0.00035 0.00125 0.00125 0.03191 0.01523 127 2PY -0.00020 -0.00056 0.00042 -0.03866 0.01628 128 2PZ 0.00001 0.00013 0.00044 0.03047 0.00367 129 3S -0.01855 -0.01117 -0.01744 0.10487 -0.01581 130 3PX -0.00198 -0.00586 -0.00664 -0.00104 -0.00426 131 3PY 0.00321 0.00199 0.00793 -0.00207 0.00684 132 3PZ -0.00143 -0.00340 -0.00311 -0.00405 -0.00700 133 4XX -0.00923 0.00011 0.00005 -0.00438 0.00161 134 4YY -0.00919 0.00035 -0.00001 0.00217 -0.00210 135 4ZZ -0.00912 0.00038 0.00034 -0.00238 0.00046 136 4XY 0.00007 0.00004 0.00015 0.00061 -0.00039 137 4XZ 0.00022 -0.00013 -0.00003 0.00742 -0.00010 138 4YZ -0.00002 0.00000 0.00003 -0.00026 -0.00016 139 18 H 1S -0.00041 0.00032 0.00030 0.03657 0.00172 140 2S 0.00132 -0.00097 -0.00215 0.00189 -0.00146 141 19 O 1S 0.00001 -0.13433 0.15070 0.00787 0.01453 142 2S 0.00004 0.29047 -0.33103 -0.01899 -0.03431 143 2PX -0.00001 -0.00886 0.01854 -0.01874 -0.11337 144 2PY 0.00000 0.08688 -0.06297 -0.00238 0.01334 145 2PZ 0.00000 0.01212 0.00179 -0.01074 -0.09588 146 3S -0.00032 0.30003 -0.35839 -0.01838 -0.03793 147 3PX 0.00003 -0.00149 0.01546 -0.01070 -0.05259 148 3PY -0.00001 0.05360 -0.04157 -0.00179 0.00754 149 3PZ 0.00001 0.01186 0.00169 -0.00496 -0.04479 150 4XX 0.00002 -0.00191 0.00080 0.00046 0.00039 151 4YY 0.00004 0.00578 -0.00025 -0.00052 0.00236 152 4ZZ 0.00002 -0.00366 0.00385 -0.00075 -0.00369 153 4XY -0.00001 -0.00069 0.00335 -0.00214 -0.01207 154 4XZ 0.00001 0.00786 -0.00715 -0.00069 -0.00100 155 4YZ -0.00001 0.00363 0.00040 -0.00143 -0.00947 156 20 O 1S -0.00006 -0.12884 -0.15461 0.01139 0.01838 157 2S -0.00030 0.27793 0.33843 -0.02562 -0.04268 158 2PX 0.00000 -0.02535 -0.03092 -0.01993 -0.11242 159 2PY -0.00001 -0.07245 -0.04842 0.01404 0.07155 160 2PZ 0.00004 -0.03723 -0.03617 -0.00650 -0.07875 161 3S 0.00172 0.28860 0.36927 -0.03113 -0.05099 162 3PX -0.00042 -0.01286 -0.02509 -0.00870 -0.05084 163 3PY -0.00003 -0.04757 -0.03048 0.00739 0.03260 164 3PZ -0.00053 -0.02099 -0.02561 -0.00229 -0.03694 165 4XX -0.00014 -0.00187 -0.00024 0.00171 0.00493 166 4YY -0.00021 0.00654 -0.00084 -0.00186 -0.01073 167 4ZZ -0.00012 -0.00428 -0.00371 0.00108 0.00589 168 4XY 0.00002 -0.00187 -0.00153 0.00158 0.00812 169 4XZ 0.00008 0.00726 0.00841 0.00083 0.00763 170 4YZ 0.00002 0.00280 0.00101 0.00027 0.00426 171 21 C 1S -0.00001 -0.08003 -0.00206 0.01835 0.11100 172 2S -0.00007 0.15533 0.00388 -0.03862 -0.23215 173 2PX 0.00000 -0.06279 0.01104 0.00325 -0.00382 174 2PY -0.00003 0.02046 0.11298 -0.00444 -0.00126 175 2PZ 0.00003 -0.04669 0.03534 0.00476 -0.00691 176 3S 0.00027 0.03067 0.00214 -0.02239 -0.16992 177 3PX 0.00001 0.01049 0.00002 -0.00463 -0.00794 178 3PY 0.00007 -0.00365 0.00640 0.00029 0.00294 179 3PZ -0.00011 0.00828 0.00358 -0.00080 -0.00770 180 4XX -0.00002 0.00048 -0.00331 0.00084 0.00439 181 4YY -0.00001 0.00608 0.01038 -0.00119 -0.00203 182 4ZZ -0.00003 -0.00215 -0.00724 0.00049 0.00253 183 4XY -0.00001 -0.00162 -0.01627 0.00004 -0.00173 184 4XZ 0.00001 0.00826 -0.00673 -0.00008 0.00371 185 4YZ 0.00001 0.00266 -0.01059 -0.00031 -0.00195 186 22 H 1S -0.00002 0.02561 0.00074 -0.01027 -0.07162 187 2S -0.00007 0.00078 0.00068 -0.00006 -0.01536 188 23 H 1S 0.00001 0.02598 0.00056 -0.00892 -0.07411 189 2S 0.00000 -0.00015 -0.00109 0.00153 -0.01594 16 17 18 19 20 O O O O O Eigenvalues -- -0.73576 -0.73361 -0.64427 -0.61353 -0.60691 1 1 C 1S 0.08985 -0.09054 0.01051 -0.07258 0.06830 2 2S -0.17355 0.17428 -0.01972 0.14593 -0.13860 3 2PX 0.00154 0.00334 0.00744 0.01120 -0.02277 4 2PY -0.06056 -0.06212 -0.00958 0.04417 -0.07932 5 2PZ 0.01724 0.00963 -0.00485 0.03618 -0.03079 6 3S -0.14731 0.15305 -0.02302 0.13854 -0.13393 7 3PX 0.00166 0.00710 0.00382 0.00956 -0.01253 8 3PY -0.01395 -0.01314 -0.00341 0.01171 -0.03024 9 3PZ -0.00391 0.00512 -0.00010 0.01609 -0.02044 10 4XX 0.00034 -0.00034 0.00001 0.00302 -0.00345 11 4YY 0.00220 0.00234 0.00049 -0.00759 0.00786 12 4ZZ -0.00087 -0.00382 0.00035 -0.00049 0.00005 13 4XY 0.00269 0.00245 0.00026 -0.00155 0.00085 14 4XZ -0.00040 -0.00129 -0.00027 -0.00121 0.00182 15 4YZ 0.00598 0.00610 0.00062 -0.00011 0.00233 16 2 C 1S 0.11716 0.04368 0.00743 0.01718 -0.00723 17 2S -0.22613 -0.08396 -0.01676 -0.03231 0.01571 18 2PX 0.00864 0.06293 0.01477 0.01869 -0.09340 19 2PY 0.01231 -0.02804 -0.00096 -0.05602 0.03093 20 2PZ -0.02023 0.08916 -0.01391 0.08727 -0.11815 21 3S -0.19669 -0.07287 -0.00073 -0.04172 0.01538 22 3PX -0.00344 0.00881 -0.00283 0.00113 -0.02456 23 3PY -0.00198 -0.00554 -0.00548 -0.01942 0.00646 24 3PZ -0.00200 0.01788 -0.00899 0.03181 -0.02596 25 4XX 0.00664 -0.00073 -0.00032 -0.00215 0.00197 26 4YY -0.00042 0.00579 -0.00032 0.00275 -0.00388 27 4ZZ 0.00163 0.00095 0.00075 0.00231 -0.00073 28 4XY -0.00198 -0.00361 -0.00107 -0.00218 0.00074 29 4XZ -0.00603 -0.00588 -0.00191 0.00010 0.00485 30 4YZ 0.00373 -0.00622 0.00109 -0.00429 0.00454 31 3 C 1S -0.12219 -0.01711 -0.00264 0.01905 0.03182 32 2S 0.23590 0.03333 0.00534 -0.04001 -0.06535 33 2PX -0.02338 0.05214 0.01069 -0.04183 0.08631 34 2PY 0.03257 -0.04769 -0.00644 0.05643 -0.05533 35 2PZ -0.02480 0.07938 0.00365 -0.07852 0.11050 36 3S 0.19834 0.02469 0.00306 -0.02312 -0.05683 37 3PX -0.00067 0.00899 0.00186 -0.00790 0.02372 38 3PY 0.00421 -0.01266 -0.00107 0.02077 -0.00985 39 3PZ -0.00555 0.01203 0.00058 -0.02243 0.02678 40 4XX -0.00835 0.00056 0.00024 0.00133 0.00310 41 4YY 0.00264 -0.00505 -0.00030 0.00179 -0.00417 42 4ZZ -0.00399 0.00587 0.00030 -0.00298 0.00578 43 4XY -0.00311 0.00302 0.00081 -0.00169 0.00298 44 4XZ 0.00608 0.00441 -0.00006 -0.00313 0.00085 45 4YZ -0.00220 0.00419 0.00013 -0.00256 0.00230 46 4 C 1S -0.03102 -0.12111 -0.00460 0.06046 -0.07884 47 2S 0.05975 0.23297 0.00917 -0.12119 0.15982 48 2PX -0.03580 0.00748 0.00198 0.02171 0.00353 49 2PY -0.04730 0.01878 -0.00542 0.07512 -0.07019 50 2PZ -0.06097 0.01484 -0.00692 0.02936 -0.00486 51 3S 0.04980 0.20402 0.01326 -0.11908 0.15137 52 3PX -0.00888 0.00384 0.00291 0.00196 0.00558 53 3PY -0.01319 -0.00153 -0.00294 0.02634 -0.03485 54 3PZ -0.00917 0.00616 0.00044 0.00612 0.00350 55 4XX 0.00178 -0.00120 0.00042 -0.00208 0.00218 56 4YY -0.00813 0.00137 -0.00062 0.00643 -0.00576 57 4ZZ 0.00561 -0.00257 0.00027 -0.00041 -0.00158 58 4XY -0.00137 0.00102 0.00015 0.00118 -0.00194 59 4XZ 0.00408 -0.00171 -0.00009 0.00083 -0.00459 60 4YZ -0.00246 0.00185 -0.00053 0.00323 -0.00349 61 5 H 1S -0.05607 0.05740 -0.00365 0.06595 -0.06763 62 2S -0.01204 0.00898 -0.00141 0.02514 -0.02084 63 6 H 1S -0.05541 0.05425 -0.01117 0.06646 -0.06192 64 2S -0.00946 0.01394 -0.00363 0.02588 -0.02166 65 7 H 1S 0.01840 0.07371 0.00432 -0.05200 0.07475 66 2S 0.00155 0.01258 -0.00419 -0.01984 0.02248 67 8 H 1S 0.01901 0.07461 0.00203 -0.05661 0.07180 68 2S 0.00172 0.01650 -0.00030 -0.02156 0.02624 69 9 C 1S -0.01088 -0.01134 -0.07594 0.07124 0.05692 70 2S 0.02440 0.02299 0.15395 -0.14608 -0.11536 71 2PX 0.02080 0.01196 -0.09147 -0.01732 -0.02035 72 2PY -0.02604 -0.01750 -0.11657 -0.13913 -0.07487 73 2PZ -0.01206 0.00208 -0.11666 -0.02656 -0.02167 74 3S 0.00280 0.01649 0.13722 -0.14049 -0.12283 75 3PX 0.00566 0.00252 -0.02540 0.00798 -0.00592 76 3PY -0.00023 -0.00112 -0.01667 -0.03770 -0.01551 77 3PZ -0.00496 0.00097 -0.02523 -0.00106 -0.00964 78 4XX -0.00104 -0.00205 -0.01328 0.00109 0.00318 79 4YY 0.00130 0.00071 0.01000 0.00063 0.00047 80 4ZZ -0.00106 0.00000 -0.00961 0.00322 0.00142 81 4XY 0.00103 0.00087 -0.00341 0.00150 0.00043 82 4XZ 0.00258 0.00085 -0.00796 -0.00571 -0.00427 83 4YZ 0.00098 0.00031 -0.00023 0.00362 0.00216 84 10 H 1S -0.00364 -0.00192 0.04653 -0.11044 -0.06899 85 2S -0.00411 -0.00409 0.01008 -0.04821 -0.02859 86 11 C 1S -0.03186 -0.01886 -0.06892 -0.08640 -0.05500 87 2S 0.06314 0.03742 0.14015 0.17793 0.11114 88 2PX -0.00306 0.00330 -0.06635 -0.01208 -0.01013 89 2PY -0.00127 0.00147 0.18358 -0.08578 -0.08157 90 2PZ -0.00154 0.00833 -0.01198 -0.03227 -0.02442 91 3S 0.05385 0.03089 0.11563 0.15912 0.11657 92 3PX -0.00284 -0.00082 -0.01972 -0.01464 -0.00276 93 3PY 0.00459 -0.00081 0.03061 -0.01523 -0.01690 94 3PZ 0.00228 0.00259 -0.00786 -0.01427 -0.00195 95 4XX -0.00121 -0.00188 -0.00882 -0.00251 -0.00162 96 4YY 0.00043 0.00048 0.00008 -0.00293 -0.00157 97 4ZZ -0.00221 -0.00044 -0.00325 -0.00272 -0.00175 98 4XY 0.00127 0.00055 0.01107 -0.00041 -0.00150 99 4XZ 0.00190 0.00068 -0.00186 0.00733 0.00502 100 4YZ 0.00120 0.00058 0.01154 0.00263 0.00022 101 12 H 1S 0.02817 0.00925 0.03873 0.10374 0.07074 102 2S 0.01033 0.00084 0.00644 0.04154 0.02914 103 13 H 1S 0.07260 0.01461 0.00332 -0.02375 -0.02390 104 2S 0.01654 0.00232 0.00150 -0.00824 -0.00768 105 14 H 1S -0.07281 -0.02182 -0.00557 -0.02535 -0.01095 106 2S -0.01414 -0.00411 -0.00385 -0.01190 -0.00762 107 15 C 1S -0.09333 0.08608 0.01152 -0.04868 0.06495 108 2S 0.18342 -0.16667 -0.02462 0.09759 -0.13179 109 2PX 0.02235 -0.01062 0.00673 -0.00736 0.01054 110 2PY -0.08281 -0.05861 -0.00871 -0.01521 0.11386 111 2PZ 0.01977 -0.00203 -0.00158 -0.02036 0.01279 112 3S 0.12031 -0.12402 -0.01265 0.07695 -0.10104 113 3PX -0.01032 0.00002 0.00667 -0.01007 0.01580 114 3PY -0.00955 -0.01125 -0.00188 0.00118 0.02614 115 3PZ -0.01675 0.00432 0.00133 -0.01704 0.02104 116 4XX -0.00474 0.00516 0.00130 -0.00195 0.00287 117 4YY -0.00118 -0.00370 -0.00062 -0.00346 0.00523 118 4ZZ -0.00252 0.00374 -0.00032 -0.00079 0.00048 119 4XY -0.00512 -0.00359 -0.00029 -0.00078 0.00391 120 4XZ 0.00574 -0.00503 -0.00094 0.00270 -0.00427 121 4YZ -0.00559 -0.00389 -0.00043 0.00041 0.00366 122 16 H 1S 0.05302 -0.05151 -0.00969 0.04696 -0.06254 123 2S 0.00487 -0.01207 -0.00268 0.01569 -0.01896 124 17 C 1S 0.03724 0.11827 0.01287 0.02559 -0.08257 125 2S -0.07465 -0.22821 -0.02572 -0.05155 0.16609 126 2PX -0.05795 -0.01184 0.01126 -0.03970 0.02553 127 2PY -0.05772 0.02487 0.00320 -0.05872 0.06451 128 2PZ -0.06448 0.00028 -0.00391 -0.02288 0.01674 129 3S -0.03745 -0.16916 -0.03086 -0.03277 0.13519 130 3PX 0.00114 0.00246 0.00218 -0.00199 -0.00291 131 3PY -0.02082 -0.00052 0.00343 -0.01715 0.03281 132 3PZ 0.00283 0.00975 -0.00628 0.00362 -0.01204 133 4XX -0.00137 0.00628 0.00184 -0.00068 -0.00337 134 4YY 0.00894 -0.00262 -0.00094 0.00386 -0.00444 135 4ZZ -0.00314 0.00458 -0.00033 0.00083 -0.00183 136 4XY 0.00103 -0.00141 -0.00055 0.00040 -0.00238 137 4XZ -0.00607 -0.00710 -0.00152 -0.00195 0.00468 138 4YZ 0.00196 -0.00016 0.00014 0.00201 -0.00421 139 18 H 1S -0.01992 -0.06929 -0.00961 -0.02768 0.07793 140 2S 0.00224 -0.01420 -0.00433 -0.00978 0.02425 141 19 O 1S 0.00628 0.00456 0.07062 0.02801 0.01671 142 2S -0.01545 -0.01098 -0.16497 -0.06467 -0.03891 143 2PX -0.03653 -0.03203 0.08843 -0.14218 -0.11802 144 2PY 0.00206 -0.00091 0.05550 0.02676 0.00515 145 2PZ -0.03016 -0.01737 0.08754 -0.12072 -0.09055 146 3S -0.01530 -0.01351 -0.21900 -0.08800 -0.05596 147 3PX -0.01763 -0.01607 0.03734 -0.06822 -0.05670 148 3PY 0.00073 -0.00233 0.03523 0.01571 0.00090 149 3PZ -0.01387 -0.00691 0.03899 -0.05996 -0.04049 150 4XX 0.00025 0.00042 0.00068 0.00259 0.00228 151 4YY 0.00019 -0.00027 0.00775 0.00310 0.00048 152 4ZZ -0.00107 -0.00054 0.00180 -0.00035 -0.00016 153 4XY -0.00293 -0.00260 0.00324 -0.00792 -0.00537 154 4XZ -0.00020 -0.00110 0.00196 0.00156 0.00027 155 4YZ -0.00256 -0.00181 0.00482 -0.00586 -0.00433 156 20 O 1S -0.00781 -0.00034 0.07335 -0.01604 -0.02002 157 2S 0.01718 0.00041 -0.17014 0.03647 0.04540 158 2PX -0.00866 -0.02091 0.06109 0.12886 0.11372 159 2PY 0.00660 0.01095 -0.10387 -0.09853 -0.06738 160 2PZ -0.01819 -0.00979 0.02267 0.09636 0.07012 161 3S 0.02527 0.00032 -0.22958 0.05029 0.07060 162 3PX -0.00496 -0.01046 0.02465 0.05935 0.05329 163 3PY 0.00197 0.00556 -0.05396 -0.04654 -0.03161 164 3PZ -0.00990 -0.00317 0.00426 0.04788 0.03036 165 4XX -0.00049 0.00062 0.00008 -0.00512 -0.00414 166 4YY -0.00196 -0.00225 0.01044 0.00548 0.00384 167 4ZZ 0.00058 0.00058 0.00089 -0.00489 -0.00369 168 4XY 0.00114 0.00185 -0.00109 -0.00217 -0.00313 169 4XZ 0.00158 0.00079 0.00048 -0.00583 -0.00381 170 4YZ 0.00120 0.00046 0.00207 -0.00084 -0.00102 171 21 C 1S 0.02449 0.02312 -0.12661 -0.00396 0.00049 172 2S -0.05092 -0.04933 0.26706 0.00779 -0.00075 173 2PX -0.00113 -0.00467 0.06849 0.01383 0.01415 174 2PY 0.01771 0.00526 -0.03152 0.14585 0.11966 175 2PZ -0.00172 0.00421 0.05037 0.05024 0.03644 176 3S -0.04115 -0.03785 0.25319 0.00910 -0.00137 177 3PX 0.00114 -0.00725 0.02300 0.00200 0.00566 178 3PY 0.00271 0.00226 -0.01119 0.03985 0.03194 179 3PZ -0.00224 -0.00187 0.01906 0.01389 0.00936 180 4XX 0.00050 0.00093 0.00050 -0.00162 -0.00167 181 4YY 0.00119 0.00015 -0.01289 0.00519 0.00545 182 4ZZ -0.00020 0.00011 0.00230 -0.00389 -0.00369 183 4XY -0.00173 -0.00084 0.00098 -0.01056 -0.00782 184 4XZ 0.00069 0.00046 -0.00682 -0.00412 -0.00335 185 4YZ -0.00134 -0.00068 -0.00504 -0.00672 -0.00523 186 22 H 1S -0.01658 -0.01749 0.11775 0.00192 0.00020 187 2S -0.00516 -0.00228 0.03773 0.00083 -0.00065 188 23 H 1S -0.01941 -0.01347 0.11932 0.00533 -0.00211 189 2S -0.00633 0.00231 0.03905 0.00261 -0.00151 21 22 23 24 25 O O O O O Eigenvalues -- -0.58391 -0.53053 -0.51080 -0.49618 -0.46871 1 1 C 1S 0.03917 -0.00582 0.01550 0.00605 -0.04621 2 2S -0.07861 0.01348 -0.03388 -0.01117 0.09287 3 2PX -0.01067 0.03333 0.09832 -0.04923 -0.01624 4 2PY 0.11539 -0.01880 0.00529 -0.04038 0.00971 5 2PZ -0.06349 0.03558 -0.01276 -0.12366 0.13552 6 3S -0.07912 0.00896 -0.03452 -0.03161 0.12356 7 3PX -0.00891 0.00638 0.04252 -0.02190 -0.00460 8 3PY 0.03864 -0.00418 -0.00074 -0.01960 -0.00281 9 3PZ -0.02369 0.01308 -0.02186 -0.05079 0.05450 10 4XX -0.00262 0.00179 0.00234 -0.00488 0.00726 11 4YY 0.00215 0.00067 0.00054 -0.00237 -0.01336 12 4ZZ 0.00374 -0.00123 -0.00219 0.00339 0.00248 13 4XY -0.00185 0.00059 0.00005 0.00013 -0.00111 14 4XZ 0.00177 -0.00084 0.00105 0.00401 -0.00242 15 4YZ -0.00770 0.00113 -0.00104 0.00090 0.00566 16 2 C 1S -0.09898 0.01751 -0.00194 0.00663 0.05939 17 2S 0.20054 -0.03611 0.00602 -0.01616 -0.12149 18 2PX 0.02442 0.04663 0.05589 -0.06056 -0.10313 19 2PY 0.06775 0.03696 0.04015 -0.18489 -0.07998 20 2PZ 0.02515 0.00006 -0.00636 -0.05907 -0.05425 21 3S 0.18311 -0.04248 -0.00381 -0.02012 -0.14927 22 3PX 0.01974 0.02354 0.02112 -0.01467 -0.04282 23 3PY 0.03412 0.01783 0.02135 -0.08116 -0.03429 24 3PZ 0.00874 -0.00127 0.00042 -0.01699 -0.01023 25 4XX -0.00686 0.00186 0.00212 0.00027 0.00597 26 4YY 0.00255 0.00075 0.00126 -0.00319 -0.00865 27 4ZZ -0.00713 0.00220 -0.00065 -0.00166 0.00974 28 4XY 0.00409 0.00027 -0.00165 0.00037 -0.00617 29 4XZ 0.00102 -0.00278 0.00022 -0.00110 0.00270 30 4YZ 0.00294 -0.00054 0.00209 0.00091 -0.00712 31 3 C 1S -0.09601 0.01872 0.00527 0.00786 -0.06137 32 2S 0.19329 -0.04100 -0.01175 -0.01786 0.12722 33 2PX -0.00696 0.00699 0.01083 0.03973 0.00779 34 2PY -0.06698 -0.00763 -0.02747 0.19446 -0.14035 35 2PZ -0.02583 -0.02350 -0.02933 0.05373 -0.01094 36 3S 0.17097 -0.02184 -0.00099 -0.02501 0.13998 37 3PX 0.00389 0.00827 0.00632 0.02252 0.00459 38 3PY -0.03690 0.00015 -0.00976 0.06646 -0.05919 39 3PZ -0.01044 -0.00832 -0.00865 0.02459 -0.00874 40 4XX -0.00737 0.00229 0.00243 -0.00045 -0.00757 41 4YY 0.00202 -0.00132 -0.00011 -0.00144 0.00747 42 4ZZ -0.00662 0.00146 -0.00063 -0.00269 -0.00703 43 4XY 0.00216 -0.00025 0.00001 -0.00005 0.00530 44 4XZ 0.00093 -0.00076 0.00088 -0.00163 -0.00361 45 4YZ 0.00424 -0.00178 -0.00125 -0.00114 0.00919 46 4 C 1S 0.04094 -0.00566 0.00175 0.00436 0.05061 47 2S -0.08292 0.01321 -0.00445 -0.00728 -0.10152 48 2PX -0.05162 0.03628 0.07956 -0.01102 -0.06730 49 2PY -0.04129 -0.01323 -0.04019 0.11561 0.05612 50 2PZ -0.11136 0.03140 -0.01802 -0.07010 -0.05903 51 3S -0.07962 0.00144 -0.01042 -0.02378 -0.14158 52 3PX -0.01709 0.01118 0.03417 -0.00403 -0.03511 53 3PY -0.00781 -0.00282 -0.01139 0.05250 0.02334 54 3PZ -0.03727 0.01347 -0.00595 -0.02633 -0.02731 55 4XX 0.00041 0.00119 0.00401 -0.00379 -0.00367 56 4YY -0.00375 0.00040 -0.00214 0.00170 0.00153 57 4ZZ 0.00641 -0.00077 -0.00172 -0.00136 0.00689 58 4XY 0.00014 0.00000 -0.00069 -0.00280 0.00400 59 4XZ 0.00637 -0.00213 -0.00102 0.00353 0.00721 60 4YZ -0.00028 0.00087 0.00048 -0.00366 0.00855 61 5 H 1S -0.04029 0.02796 0.04566 -0.05096 0.06331 62 2S -0.01378 0.02639 0.04744 -0.02572 0.04011 63 6 H 1S -0.03966 0.00716 -0.04824 -0.04552 0.10718 64 2S -0.01928 0.00280 -0.02222 -0.03048 0.06892 65 7 H 1S -0.03719 0.02587 0.05745 -0.03091 -0.08691 66 2S -0.01573 0.02833 0.04668 -0.01242 -0.04404 67 8 H 1S -0.04531 0.01011 -0.01894 -0.05747 -0.06483 68 2S -0.01978 0.00611 -0.01059 -0.03745 -0.03649 69 9 C 1S 0.02764 -0.01045 0.00238 -0.00174 -0.00375 70 2S -0.05955 0.02133 -0.00669 0.00431 0.01001 71 2PX -0.03494 -0.06803 -0.05066 -0.02096 0.03581 72 2PY 0.01488 0.25735 -0.04298 0.03621 0.00245 73 2PZ 0.00851 -0.03871 0.08012 0.02470 -0.00305 74 3S -0.04584 0.04457 -0.00131 0.00957 0.00757 75 3PX -0.00807 -0.01884 -0.02859 -0.00871 0.00989 76 3PY 0.00545 0.08110 -0.01571 0.01334 -0.00617 77 3PZ 0.00928 -0.00952 0.03837 0.00572 -0.01089 78 4XX 0.00159 -0.00206 -0.00583 0.00047 0.00012 79 4YY -0.00031 0.00277 -0.00019 -0.00125 -0.00195 80 4ZZ 0.00208 0.00277 0.00597 0.00201 0.00102 81 4XY 0.00011 0.00560 0.00119 0.00487 0.00300 82 4XZ -0.00362 0.00052 0.00108 0.00176 0.00487 83 4YZ 0.00100 -0.00007 -0.00269 -0.00093 0.00104 84 10 H 1S -0.01221 0.14049 -0.02787 0.00944 -0.00393 85 2S -0.00296 0.08660 -0.01497 -0.00308 -0.00115 86 11 C 1S -0.01526 -0.01287 0.00257 0.00275 -0.00527 87 2S 0.03148 0.02673 -0.00518 -0.00761 0.01239 88 2PX -0.02429 -0.12123 -0.04957 -0.06324 -0.03543 89 2PY -0.07173 -0.17558 -0.00339 -0.02857 0.00338 90 2PZ -0.02644 -0.16335 0.07790 -0.01610 -0.04016 91 3S 0.03628 0.05512 -0.00925 0.00957 0.00316 92 3PX -0.00681 -0.03236 -0.02487 -0.02643 -0.01122 93 3PY -0.01695 -0.05015 -0.00297 -0.01130 -0.00458 94 3PZ -0.00541 -0.04737 0.03213 -0.00126 -0.01380 95 4XX 0.00056 -0.00106 -0.00719 -0.00183 -0.00106 96 4YY -0.00030 0.00571 -0.00052 0.00039 0.00022 97 4ZZ -0.00037 -0.00139 0.00760 0.00213 0.00082 98 4XY -0.00131 -0.00143 -0.00021 0.00052 0.00452 99 4XZ 0.00145 -0.00087 0.00037 -0.00186 0.00044 100 4YZ -0.00037 -0.00113 -0.00124 0.00090 0.00232 101 12 H 1S 0.04587 0.14090 -0.01167 0.02713 0.03470 102 2S 0.02487 0.08611 -0.00610 0.00969 0.02596 103 13 H 1S 0.11033 -0.01003 0.01192 -0.11445 0.13736 104 2S 0.04648 -0.00320 0.00754 -0.07442 0.08735 105 14 H 1S 0.11496 0.01329 0.03058 -0.11214 -0.12920 106 2S 0.04735 0.01428 0.01752 -0.06701 -0.08102 107 15 C 1S 0.05618 -0.01258 -0.00799 0.00351 0.06678 108 2S -0.11509 0.02539 0.01759 -0.00765 -0.13899 109 2PX 0.04425 -0.02057 -0.02049 0.13727 0.07196 110 2PY -0.16753 0.01474 0.00062 0.02629 0.01673 111 2PZ 0.05197 -0.05250 -0.04799 0.16729 0.09005 112 3S -0.09876 0.02374 0.01532 -0.01045 -0.14146 113 3PX 0.01971 -0.01035 -0.00919 0.04622 0.03090 114 3PY -0.04632 0.00415 -0.00078 0.00619 0.00601 115 3PZ 0.02416 -0.02531 -0.02082 0.05513 0.04293 116 4XX 0.00296 0.00052 0.00096 0.00079 -0.00061 117 4YY 0.00109 -0.00139 -0.00033 -0.00326 0.01455 118 4ZZ 0.00000 -0.00004 -0.00014 -0.00238 -0.00515 119 4XY -0.00554 0.00026 -0.00001 0.00067 -0.00189 120 4XZ -0.00353 0.00036 0.00083 -0.00073 -0.00889 121 4YZ -0.00533 0.00034 0.00019 0.00074 -0.00182 122 16 H 1S -0.06974 0.03694 0.03319 -0.11726 -0.13350 123 2S -0.02944 0.01884 0.01895 -0.08123 -0.08321 124 17 C 1S 0.05741 0.00506 0.00323 0.00684 -0.06607 125 2S -0.11574 -0.01249 -0.00556 -0.01387 0.13487 126 2PX 0.10726 -0.02132 -0.00758 0.08084 -0.03765 127 2PY 0.07132 0.00901 0.01890 -0.17102 0.11240 128 2PZ 0.12370 -0.05664 -0.03770 0.10818 -0.04328 129 3S -0.10625 0.00785 0.00227 -0.02286 0.15136 130 3PX 0.02952 0.00160 0.00009 0.02724 -0.01347 131 3PY 0.01061 -0.00142 0.00335 -0.05010 0.04852 132 3PZ 0.03861 -0.01206 -0.00979 0.03622 -0.02062 133 4XX 0.00668 0.00080 0.00167 0.00014 -0.00626 134 4YY -0.00674 0.00151 0.00112 -0.00118 -0.00076 135 4ZZ 0.00463 -0.00066 -0.00049 -0.00320 -0.00171 136 4XY 0.00049 0.00068 0.00030 -0.00178 -0.00799 137 4XZ 0.00128 -0.00136 0.00008 -0.00176 0.00038 138 4YZ 0.00192 0.00085 0.00100 0.00049 -0.01171 139 18 H 1S -0.07050 0.01811 0.01632 -0.12050 0.13562 140 2S -0.03097 0.01573 0.01221 -0.08516 0.08583 141 19 O 1S 0.00014 -0.02378 0.00267 -0.00991 -0.00205 142 2S 0.00026 0.05480 -0.00783 0.02205 0.00494 143 2PX -0.04437 -0.03031 -0.12758 -0.00702 0.03207 144 2PY -0.01656 -0.18102 -0.02785 -0.06751 -0.02721 145 2PZ -0.04488 -0.06668 0.15525 0.04459 0.04494 146 3S -0.00220 0.07624 -0.00551 0.03607 0.00585 147 3PX -0.02003 -0.01175 -0.07675 -0.00395 0.01678 148 3PY -0.01040 -0.11035 -0.01529 -0.03958 -0.01539 149 3PZ -0.02197 -0.03504 0.09041 0.02477 0.02267 150 4XX 0.00225 0.00914 -0.00210 0.00172 -0.00005 151 4YY -0.00184 -0.01803 -0.00381 -0.00637 -0.00211 152 4ZZ 0.00080 0.00785 0.00479 0.00296 0.00260 153 4XY -0.00114 0.00255 -0.00920 -0.00056 0.00056 154 4XZ 0.00139 0.00575 -0.00262 0.00105 0.00175 155 4YZ -0.00168 -0.00403 0.00951 0.00229 0.00184 156 20 O 1S -0.00933 -0.02378 0.00302 -0.01118 -0.00553 157 2S 0.02290 0.05460 -0.00719 0.02517 0.01076 158 2PX 0.04931 0.02613 -0.13281 -0.03823 -0.05659 159 2PY -0.01059 0.17666 -0.04371 0.05304 0.03687 160 2PZ 0.05101 0.05630 0.14654 0.02906 -0.01365 161 3S 0.02631 0.07645 -0.01010 0.04309 0.02884 162 3PX 0.02708 0.02098 -0.07691 -0.01888 -0.03264 163 3PY -0.00321 0.10371 -0.02551 0.02910 0.01899 164 3PZ 0.02760 0.03777 0.08512 0.01784 -0.00706 165 4XX 0.00005 0.00580 0.00173 0.00186 -0.00083 166 4YY 0.00177 -0.00909 0.00422 -0.00265 -0.00269 167 4ZZ -0.00166 0.00211 -0.00583 -0.00095 0.00058 168 4XY -0.00310 -0.01106 0.00991 0.00028 0.00229 169 4XZ -0.00258 -0.00008 0.00108 0.00110 0.00189 170 4YZ -0.00244 -0.01264 -0.00850 -0.00451 -0.00164 171 21 C 1S -0.00521 -0.01627 0.00319 0.00090 0.00109 172 2S 0.01231 0.03619 -0.00842 -0.00207 -0.00240 173 2PX 0.02292 0.15505 -0.22678 -0.01699 -0.04218 174 2PY 0.04390 -0.04961 -0.06081 -0.04988 -0.06538 175 2PZ 0.02464 0.12542 0.26036 0.07711 0.05305 176 3S 0.01312 0.05279 -0.00548 0.00216 -0.00171 177 3PX 0.01111 0.05433 -0.09773 -0.00783 -0.01474 178 3PY 0.01204 -0.01739 -0.02571 -0.02146 -0.02571 179 3PZ 0.00893 0.04313 0.10861 0.03462 0.02120 180 4XX -0.00115 -0.00331 -0.00536 -0.00222 -0.00258 181 4YY 0.00186 -0.00340 0.00023 -0.00008 -0.00106 182 4ZZ -0.00133 0.00303 0.00523 0.00175 0.00348 183 4XY -0.00261 0.00417 0.00004 0.00252 0.00234 184 4XZ -0.00306 -0.01438 0.00193 -0.00217 0.00062 185 4YZ -0.00141 -0.00143 -0.00238 0.00030 0.00045 186 22 H 1S 0.01049 0.06692 -0.15522 -0.02277 -0.03316 187 2S 0.00378 0.04348 -0.09138 -0.01188 -0.02351 188 23 H 1S 0.00638 0.07564 0.14830 0.04444 0.04092 189 2S -0.00119 0.04941 0.08934 0.02382 0.02818 26 27 28 29 30 O O O O O Eigenvalues -- -0.44559 -0.43993 -0.43641 -0.41490 -0.40633 1 1 C 1S -0.00040 -0.01858 0.00301 -0.00155 0.00908 2 2S -0.00022 0.03856 -0.00710 0.00549 -0.01776 3 2PX 0.11908 0.21500 -0.00604 -0.08679 0.06667 4 2PY 0.03405 -0.02954 0.03272 0.19974 -0.01968 5 2PZ -0.08821 -0.06707 -0.02464 -0.10120 0.06145 6 3S 0.00659 0.05850 -0.00441 0.00566 -0.04419 7 3PX 0.06601 0.09435 -0.00245 -0.03609 0.03166 8 3PY 0.00991 -0.00797 0.01297 0.08755 0.02089 9 3PZ -0.03691 -0.02440 -0.01052 -0.04107 0.02795 10 4XX -0.00005 0.00401 -0.00026 -0.00466 0.00324 11 4YY 0.00062 -0.00430 -0.00025 -0.00018 0.00217 12 4ZZ -0.00196 -0.00233 -0.00023 0.00301 -0.00421 13 4XY -0.00131 0.00024 -0.00004 0.00051 0.00615 14 4XZ 0.00494 0.00795 0.00043 -0.00208 -0.00044 15 4YZ -0.00114 0.00241 -0.00082 -0.00424 0.00486 16 2 C 1S -0.00967 0.02184 -0.00087 0.00085 0.02639 17 2S 0.02074 -0.04817 0.00260 -0.00203 -0.06053 18 2PX 0.04523 0.07455 -0.00127 0.11617 0.15271 19 2PY -0.02798 -0.05738 -0.01401 -0.09832 0.22635 20 2PZ 0.04256 -0.04451 0.04211 0.21563 0.09879 21 3S 0.03060 -0.04925 0.00566 0.01957 -0.09025 22 3PX 0.01543 0.03049 -0.00472 0.02944 0.05701 23 3PY -0.02261 -0.02335 -0.00763 -0.04490 0.07390 24 3PZ 0.02043 -0.03275 0.01434 0.06984 0.02655 25 4XX -0.00049 0.00147 0.00154 -0.00330 -0.00030 26 4YY 0.00231 -0.00080 0.00046 0.00402 0.01153 27 4ZZ -0.00266 0.00237 -0.00212 0.00078 -0.00219 28 4XY -0.00331 -0.00580 0.00022 0.00187 0.00272 29 4XZ 0.00371 0.00163 0.00126 -0.00464 -0.00099 30 4YZ 0.00061 -0.00138 -0.00076 -0.00297 0.00346 31 3 C 1S 0.00585 -0.02060 -0.00521 0.00097 -0.02605 32 2S -0.01498 0.04342 0.01170 -0.00059 0.05757 33 2PX 0.08511 0.05534 0.00191 0.12652 0.02275 34 2PY -0.05070 -0.02112 -0.01254 -0.14015 0.25781 35 2PZ -0.01102 -0.02636 0.04403 0.20648 0.10139 36 3S 0.00058 0.05603 0.01417 0.00467 0.09863 37 3PX 0.03840 0.02426 -0.00358 0.03667 0.00264 38 3PY -0.00546 -0.00207 -0.00256 -0.03813 0.08391 39 3PZ -0.01216 -0.00997 0.01680 0.06857 0.03124 40 4XX 0.00314 0.00068 -0.00034 -0.00087 -0.00157 41 4YY 0.00014 0.00304 0.00029 0.00027 -0.00769 42 4ZZ -0.00163 -0.00631 -0.00062 0.00331 0.00027 43 4XY 0.00238 0.00245 -0.00052 0.00331 -0.00347 44 4XZ 0.00115 0.00256 0.00091 0.00082 -0.00050 45 4YZ 0.00042 0.00251 0.00154 0.00495 -0.00511 46 4 C 1S -0.00180 0.01050 0.00152 0.00077 -0.01085 47 2S 0.00569 -0.02291 -0.00420 0.00029 0.02142 48 2PX 0.13455 0.17210 -0.02554 -0.14005 -0.09618 49 2PY -0.01971 0.05239 -0.00758 -0.06551 0.05711 50 2PZ -0.09750 -0.13310 -0.03680 -0.17761 -0.07360 51 3S 0.00287 -0.02163 0.00140 0.00264 0.05635 52 3PX 0.05395 0.08341 -0.00825 -0.06514 -0.03765 53 3PY -0.01851 0.01894 -0.00558 -0.03373 0.04549 54 3PZ -0.03625 -0.05981 -0.01578 -0.08198 -0.01345 55 4XX 0.00295 0.00260 0.00017 -0.00280 -0.00156 56 4YY 0.00023 0.00074 -0.00103 -0.00234 -0.00529 57 4ZZ -0.00267 -0.00366 0.00004 0.00323 0.00477 58 4XY -0.00316 -0.00222 0.00010 0.00117 0.00082 59 4XZ 0.00173 0.00729 0.00126 0.00298 0.00593 60 4YZ 0.00203 0.00543 -0.00024 -0.00020 -0.00367 61 5 H 1S 0.04384 0.11667 -0.00592 -0.06090 0.04308 62 2S 0.01869 0.07729 -0.00527 -0.04778 0.03814 63 6 H 1S -0.07797 -0.09332 -0.00866 0.00857 -0.00649 64 2S -0.05703 -0.07909 -0.00679 0.00470 -0.00312 65 7 H 1S 0.07656 0.06547 -0.00901 -0.04581 -0.05711 66 2S 0.05222 0.04076 -0.01317 -0.03367 -0.05596 67 8 H 1S -0.07258 -0.13360 -0.00709 -0.01257 -0.00851 68 2S -0.06102 -0.10116 -0.00606 -0.01126 -0.01301 69 9 C 1S 0.03257 -0.01586 -0.00771 -0.01044 0.01188 70 2S -0.06692 0.02872 0.02002 0.01943 -0.02127 71 2PX 0.10108 -0.10157 0.14973 -0.05800 0.01121 72 2PY -0.12786 0.07536 -0.01903 0.01375 0.02923 73 2PZ 0.14462 -0.06032 0.14528 -0.05606 0.02496 74 3S -0.10009 0.06391 0.02388 0.04591 -0.06269 75 3PX 0.03077 -0.03258 0.05690 -0.01540 0.01495 76 3PY -0.02239 0.00573 -0.01044 0.00389 0.01777 77 3PZ 0.04981 -0.01631 0.05491 -0.01716 0.02175 78 4XX 0.01129 -0.00430 0.00267 -0.00598 0.00026 79 4YY -0.01560 0.00942 -0.00467 0.00416 -0.00001 80 4ZZ 0.00803 -0.00576 0.00038 -0.00041 0.00374 81 4XY 0.01155 -0.00644 0.00137 -0.00047 -0.00265 82 4XZ 0.00881 -0.00912 0.00575 -0.00355 0.00134 83 4YZ 0.01006 -0.00879 0.00221 -0.00168 0.00055 84 10 H 1S -0.16046 0.09396 -0.05769 0.03755 0.00486 85 2S -0.12887 0.07825 -0.04722 0.02307 0.01873 86 11 C 1S -0.02454 0.03361 -0.00067 0.00276 -0.00658 87 2S 0.04529 -0.07181 0.00649 -0.00573 0.01096 88 2PX -0.15110 0.08699 0.17804 -0.00976 -0.00581 89 2PY -0.00496 0.00484 -0.09161 0.03699 -0.04506 90 2PZ -0.09909 0.11935 0.14073 0.00125 -0.03478 91 3S 0.09470 -0.09262 -0.00338 -0.01005 0.04330 92 3PX -0.04547 0.01984 0.06002 -0.00761 -0.00613 93 3PY 0.01024 -0.01239 -0.03455 0.00116 0.00491 94 3PZ -0.01302 0.03821 0.04689 -0.00784 -0.01379 95 4XX -0.00103 0.00306 0.00054 -0.00139 0.00308 96 4YY -0.00710 0.00326 0.00148 0.00233 -0.00424 97 4ZZ 0.00489 -0.00279 -0.00276 -0.00091 0.00119 98 4XY 0.01566 -0.01255 -0.00925 -0.00176 0.00190 99 4XZ 0.00066 -0.00462 0.00160 -0.00206 0.00336 100 4YZ 0.01505 -0.01096 -0.00685 -0.00155 0.00222 101 12 H 1S 0.12872 -0.11854 -0.09083 -0.01701 0.03711 102 2S 0.10357 -0.09031 -0.07419 -0.02235 0.02201 103 13 H 1S 0.01695 0.03426 0.00358 0.02770 -0.14671 104 2S 0.01860 0.02464 0.00258 0.02650 -0.14335 105 14 H 1S 0.00759 -0.04421 -0.00016 0.00414 0.15163 106 2S 0.00684 -0.03035 0.00301 0.00851 0.14524 107 15 C 1S 0.00682 0.01271 -0.00067 0.00558 -0.00760 108 2S -0.01547 -0.02299 0.00468 -0.01039 0.01926 109 2PX 0.00855 0.05450 -0.02101 -0.06854 0.11797 110 2PY 0.06078 0.02022 0.03640 0.25667 -0.03147 111 2PZ -0.05164 0.01863 0.02333 -0.04916 0.16669 112 3S -0.01194 -0.04610 -0.00594 -0.00723 0.01592 113 3PX 0.01104 0.01430 -0.01454 -0.02279 0.02259 114 3PY 0.02229 0.00651 0.01421 0.09190 0.03155 115 3PZ -0.02116 -0.00082 0.01251 -0.01110 0.03836 116 4XX 0.00242 0.00147 -0.00158 -0.00037 -0.00269 117 4YY 0.00018 0.00439 0.00163 0.00040 0.00090 118 4ZZ -0.00149 -0.00378 0.00105 0.00295 -0.00438 119 4XY -0.00004 -0.00071 0.00021 0.00359 -0.00695 120 4XZ -0.00038 -0.00164 0.00046 0.00076 -0.00425 121 4YZ 0.00228 -0.00105 0.00017 0.00266 -0.01043 122 16 H 1S 0.01019 -0.04277 -0.00406 0.02972 -0.11812 123 2S 0.01126 -0.03488 -0.00342 0.02951 -0.11476 124 17 C 1S -0.00532 -0.01262 -0.00685 0.00777 0.00740 125 2S 0.01338 0.02439 0.01766 -0.01424 -0.01854 126 2PX -0.02492 0.00386 -0.04672 -0.15474 -0.13036 127 2PY -0.01325 0.00395 -0.01512 -0.14561 0.07193 128 2PZ -0.04052 -0.07477 -0.00256 -0.13290 -0.17143 129 3S 0.00937 0.03448 0.00713 -0.02112 -0.01956 130 3PX -0.01126 0.01044 -0.02554 -0.06058 -0.01414 131 3PY 0.00274 -0.00410 -0.00449 -0.05093 0.03291 132 3PZ -0.01721 -0.02974 0.00269 -0.05310 -0.02397 133 4XX -0.00057 0.00066 -0.00207 -0.00225 -0.00425 134 4YY 0.00070 0.00136 0.00166 0.00258 0.01444 135 4ZZ 0.00039 -0.00400 0.00068 0.00163 -0.00430 136 4XY -0.00197 -0.00360 0.00041 0.00056 -0.00138 137 4XZ 0.00103 -0.00093 0.00087 -0.00186 -0.00486 138 4YZ 0.00062 -0.00360 -0.00116 0.00034 -0.00492 139 18 H 1S 0.01728 0.04013 0.01159 0.00282 0.11529 140 2S 0.00762 0.03302 0.00712 0.00362 0.11471 141 19 O 1S 0.01463 -0.00981 0.02408 -0.01147 0.01216 142 2S -0.03291 0.02207 -0.05271 0.02414 -0.02444 143 2PX 0.17627 -0.09005 -0.23114 0.01158 0.03555 144 2PY -0.03632 0.02234 0.05875 -0.03451 0.08589 145 2PZ 0.10033 -0.09338 -0.19003 0.01310 -0.00391 146 3S -0.07356 0.04511 -0.10554 0.05464 -0.05365 147 3PX 0.09279 -0.04656 -0.12759 0.00827 0.02045 148 3PY -0.02799 0.01114 0.03663 -0.01980 0.05420 149 3PZ 0.04882 -0.04729 -0.10388 0.00977 -0.00686 150 4XX 0.00563 0.00001 0.00407 -0.00151 -0.00054 151 4YY -0.00240 0.00149 0.00371 -0.00248 0.00567 152 4ZZ 0.00201 -0.00577 -0.00089 -0.00057 0.00040 153 4XY 0.00764 -0.00184 -0.01071 0.00046 0.00150 154 4XZ 0.00205 -0.00459 0.00027 -0.00002 0.00102 155 4YZ 0.00224 -0.00330 -0.00854 0.00084 0.00084 156 20 O 1S -0.01178 0.01110 0.02652 -0.00457 0.00775 157 2S 0.02539 -0.02395 -0.05797 0.00899 -0.01639 158 2PX -0.15302 0.14513 -0.20447 0.06476 -0.04201 159 2PY 0.08790 -0.06058 0.09906 -0.01160 -0.03238 160 2PZ -0.12457 0.05609 -0.13485 0.07353 0.00771 161 3S 0.05981 -0.05826 -0.11993 0.01738 -0.03605 162 3PX -0.08162 0.07901 -0.11474 0.03614 -0.02868 163 3PY 0.04239 -0.02454 0.05275 -0.00426 -0.02073 164 3PZ -0.06520 0.03114 -0.07506 0.04618 0.00834 165 4XX 0.00233 0.00126 0.00838 -0.00113 0.00002 166 4YY -0.00765 0.00316 -0.00636 0.00095 0.00295 167 4ZZ -0.00064 -0.00020 0.00611 -0.00194 -0.00113 168 4XY 0.00548 -0.00602 0.00489 -0.00232 0.00154 169 4XZ 0.00029 -0.00364 0.00693 -0.00137 -0.00104 170 4YZ 0.00656 -0.00068 0.00193 -0.00296 0.00080 171 21 C 1S 0.00205 0.00565 -0.02746 0.00342 -0.00708 172 2S -0.00579 -0.01409 0.05671 -0.00705 0.01686 173 2PX 0.07710 0.07617 0.23578 -0.03618 -0.04193 174 2PY -0.13993 0.14666 -0.06706 0.02917 -0.00847 175 2PZ -0.15257 -0.07744 0.16987 0.01841 -0.03579 176 3S -0.00411 -0.01370 0.07403 -0.00511 0.01993 177 3PX 0.02202 0.01896 0.09035 -0.00619 -0.01851 178 3PY -0.06652 0.07003 -0.02321 0.01269 -0.00005 179 3PZ -0.06563 -0.03136 0.06564 0.01406 -0.01550 180 4XX 0.00732 0.00380 0.01403 -0.00443 0.00051 181 4YY -0.00500 0.00413 -0.02870 0.00595 -0.00222 182 4ZZ -0.00186 -0.00726 0.01294 -0.00164 0.00116 183 4XY 0.00572 -0.00415 -0.00390 0.00002 -0.00088 184 4XZ 0.00027 -0.00278 -0.00908 0.00011 0.00282 185 4YZ 0.00575 -0.00011 -0.01640 0.00230 0.00212 186 22 H 1S 0.06988 0.05128 0.13583 -0.03052 -0.00902 187 2S 0.05621 0.04555 0.09905 -0.02607 -0.01118 188 23 H 1S -0.06385 -0.07391 0.13055 -0.00304 -0.00802 189 2S -0.04138 -0.04388 0.09609 -0.01424 -0.01011 31 32 33 34 35 O O O O O Eigenvalues -- -0.38835 -0.38051 -0.37194 -0.35415 -0.34918 1 1 C 1S -0.00912 -0.02043 0.00424 -0.00347 0.00136 2 2S 0.01735 0.04653 -0.00756 0.01112 -0.00150 3 2PX -0.04692 -0.14869 -0.13913 0.13298 -0.02554 4 2PY -0.01502 -0.14531 0.07608 -0.00378 -0.01297 5 2PZ -0.05781 -0.19666 0.11143 -0.09894 0.03176 6 3S 0.06168 0.07134 -0.03008 0.00251 -0.02223 7 3PX -0.02729 -0.05761 -0.05214 0.04736 -0.01977 8 3PY -0.00681 -0.05097 0.05096 -0.00327 -0.00168 9 3PZ -0.02531 -0.09569 0.06930 -0.04030 0.01135 10 4XX -0.00325 -0.01188 -0.00237 0.00232 -0.00019 11 4YY 0.00098 0.00631 0.00060 0.00317 -0.00071 12 4ZZ 0.00130 -0.00080 0.00338 -0.00566 0.00140 13 4XY -0.00214 0.00172 -0.01095 -0.00096 -0.00057 14 4XZ 0.00006 -0.00137 -0.00813 0.01211 -0.00180 15 4YZ 0.00070 0.00391 0.00489 -0.00132 0.00148 16 2 C 1S -0.00378 -0.00107 0.00109 -0.01508 0.00303 17 2S 0.00955 0.00339 -0.00338 0.03488 -0.00503 18 2PX -0.02459 0.00323 -0.07860 -0.06910 -0.01052 19 2PY -0.05319 -0.02614 0.09025 -0.00535 0.01126 20 2PZ 0.00587 0.02730 0.09832 0.05332 -0.02283 21 3S 0.02193 0.00608 0.01178 0.03021 -0.03006 22 3PX -0.01945 -0.01544 -0.07412 -0.03332 0.00340 23 3PY 0.00739 0.00403 0.02429 -0.00486 -0.00641 24 3PZ -0.01509 -0.01230 0.03972 0.03278 -0.00446 25 4XX -0.00027 -0.00311 -0.00319 -0.00074 0.00000 26 4YY -0.00023 0.00594 0.00179 0.00138 -0.00017 27 4ZZ -0.00008 -0.00425 0.00079 -0.00623 0.00113 28 4XY 0.00109 -0.00558 0.00472 -0.00077 0.00121 29 4XZ -0.00115 -0.00425 -0.00049 0.00760 -0.00105 30 4YZ -0.00305 -0.00884 0.00044 -0.00198 0.00121 31 3 C 1S 0.00635 -0.00367 -0.00320 -0.00366 0.00151 32 2S -0.01864 0.01136 0.00933 0.01030 -0.00431 33 2PX 0.04579 0.01870 0.05741 -0.03447 0.02472 34 2PY -0.04714 0.03622 0.08644 0.00141 -0.02083 35 2PZ -0.00298 0.03253 -0.03775 0.04112 -0.00358 36 3S 0.00174 -0.00056 -0.01200 0.01192 0.00840 37 3PX 0.02445 -0.01344 0.04265 -0.02968 0.00933 38 3PY -0.00009 0.00965 0.00799 0.01399 -0.00343 39 3PZ -0.00463 -0.02371 -0.01934 0.02778 -0.00558 40 4XX 0.00086 0.00350 0.00500 0.00103 0.00004 41 4YY -0.00084 -0.00991 -0.00229 -0.00048 0.00072 42 4ZZ 0.00048 0.00447 -0.00479 -0.00073 0.00012 43 4XY 0.00176 0.00344 -0.00347 -0.00262 0.00113 44 4XZ 0.00097 0.00496 0.00278 0.00347 -0.00009 45 4YZ 0.00244 0.00587 -0.00380 0.00188 0.00033 46 4 C 1S -0.00378 -0.02008 0.00229 -0.01110 -0.00008 47 2S 0.00854 0.04319 -0.00882 0.02501 -0.00353 48 2PX 0.04472 -0.01812 0.19875 0.04732 0.00921 49 2PY 0.04695 0.27272 -0.06414 0.01376 0.00569 50 2PZ -0.04252 -0.07939 -0.11962 -0.04134 -0.01082 51 3S 0.01068 0.08854 0.00749 0.04072 0.02391 52 3PX 0.02953 -0.02039 0.08659 0.02958 0.01895 53 3PY 0.00358 0.12771 0.00023 -0.01300 -0.00102 54 3PZ -0.01560 -0.05489 -0.05341 -0.00472 -0.00328 55 4XX -0.00111 -0.00863 0.00539 0.00309 -0.00055 56 4YY 0.00190 0.00560 -0.00248 0.00105 -0.00062 57 4ZZ -0.00238 -0.00356 -0.00184 -0.00505 0.00038 58 4XY -0.00206 -0.00014 -0.01599 0.00017 -0.00047 59 4XZ 0.00035 0.00454 0.00074 0.00566 -0.00067 60 4YZ 0.00292 0.00442 0.00473 -0.00006 0.00159 61 5 H 1S -0.03556 -0.12366 -0.06945 0.07006 -0.01060 62 2S -0.04626 -0.11898 -0.08306 0.07459 0.00989 63 6 H 1S -0.00405 -0.03876 0.12030 -0.10854 0.02544 64 2S -0.01160 -0.03702 0.10729 -0.11229 0.02551 65 7 H 1S 0.01333 -0.06775 0.15331 0.02248 0.00110 66 2S -0.01329 -0.05522 0.16661 -0.00686 -0.02950 67 8 H 1S -0.04570 -0.09940 -0.10683 -0.03256 -0.01076 68 2S -0.04433 -0.09190 -0.09617 -0.04578 -0.00882 69 9 C 1S 0.01406 -0.00258 -0.00674 0.01063 0.03057 70 2S -0.03216 0.00574 0.01737 -0.02069 -0.06827 71 2PX 0.09266 -0.01852 0.09378 0.13699 -0.08670 72 2PY 0.28009 -0.04307 -0.02474 -0.01532 0.02204 73 2PZ 0.04210 -0.00383 -0.11512 -0.18760 -0.03975 74 3S -0.05712 0.01035 0.01224 -0.03297 -0.12365 75 3PX 0.03640 -0.00424 0.06089 0.09949 0.00625 76 3PY 0.06878 -0.01981 0.00256 0.00536 0.05547 77 3PZ 0.00389 0.00365 -0.06629 -0.09639 0.03024 78 4XX 0.00892 -0.00128 0.00415 0.00154 -0.00482 79 4YY -0.00087 0.00074 0.00238 -0.00082 0.00922 80 4ZZ 0.00047 -0.00072 -0.00956 -0.00059 -0.00156 81 4XY -0.00957 0.00305 0.00231 -0.00172 0.00854 82 4XZ 0.00637 -0.00092 0.00074 -0.00356 -0.00601 83 4YZ -0.01251 0.00105 0.00050 0.00971 0.00633 84 10 H 1S 0.12331 -0.01675 0.00439 -0.00799 0.00329 85 2S 0.11960 -0.00611 0.00072 -0.00842 0.01834 86 11 C 1S 0.01282 -0.00252 0.00138 -0.01347 -0.03028 87 2S -0.02995 0.00547 -0.00384 0.02996 0.06771 88 2PX 0.00135 -0.02265 -0.01176 0.16708 0.03544 89 2PY -0.26672 0.03676 0.05731 0.08796 -0.02989 90 2PZ -0.10447 0.03394 0.04324 -0.17092 0.09468 91 3S -0.04472 0.00617 0.00400 0.04141 0.12155 92 3PX 0.01703 -0.01264 -0.01603 0.09090 -0.02768 93 3PY -0.05736 0.00199 0.00828 0.03888 0.05565 94 3PZ -0.01683 0.01475 0.02515 -0.11004 0.03933 95 4XX 0.01070 -0.00350 -0.00688 0.00784 0.00376 96 4YY -0.00934 0.00167 0.00515 -0.00018 -0.01146 97 4ZZ 0.00728 0.00058 0.00028 -0.01017 0.00479 98 4XY 0.00475 -0.00021 0.00628 0.00367 -0.00226 99 4XZ 0.01297 -0.00258 -0.00164 -0.00073 0.00882 100 4YZ -0.00305 -0.00022 -0.00725 0.00068 -0.00545 101 12 H 1S 0.12098 -0.01681 -0.03194 -0.00579 -0.00744 102 2S 0.12723 -0.01776 -0.03028 -0.01612 -0.02145 103 13 H 1S 0.01793 -0.03065 -0.04886 -0.00258 0.01000 104 2S 0.02310 -0.03892 -0.05316 0.00196 0.00767 105 14 H 1S -0.02828 -0.01384 0.05044 0.00595 0.00176 106 2S -0.04053 -0.01627 0.05171 0.00539 0.02177 107 15 C 1S 0.00479 0.02054 -0.01099 -0.00213 0.00083 108 2S -0.01025 -0.04788 0.02296 0.00559 -0.00004 109 2PX -0.02717 -0.12468 0.04364 -0.06626 0.00552 110 2PY 0.02620 -0.15366 -0.02490 -0.01631 0.02108 111 2PZ -0.06156 -0.14794 0.04239 0.03401 -0.02232 112 3S -0.03215 -0.06817 0.05700 -0.00751 -0.00965 113 3PX -0.00839 -0.03954 0.01802 -0.03638 -0.00041 114 3PY 0.00149 -0.03639 -0.01011 -0.00358 0.00980 115 3PZ -0.02302 -0.04230 0.02618 0.01697 -0.01481 116 4XX 0.00154 0.00340 -0.00038 -0.00278 0.00135 117 4YY -0.00147 -0.00559 -0.00080 -0.00038 -0.00050 118 4ZZ 0.00204 0.00828 -0.00177 0.00278 0.00035 119 4XY 0.00051 -0.00442 -0.00451 -0.00052 0.00069 120 4XZ 0.00140 0.00575 -0.00012 0.00118 0.00038 121 4YZ 0.00258 -0.00504 0.00004 0.00094 0.00127 122 16 H 1S 0.03685 0.11732 -0.02575 0.01361 0.00847 123 2S 0.03776 0.12419 -0.02691 0.01413 0.00661 124 17 C 1S 0.00271 0.02170 0.00305 -0.00491 -0.00074 125 2S -0.00358 -0.04962 -0.00501 0.01016 -0.00083 126 2PX 0.00798 -0.03068 -0.05962 -0.04387 0.02004 127 2PY -0.00983 0.25435 0.01097 0.01801 -0.02087 128 2PZ 0.01723 -0.05027 0.02672 0.07992 0.00616 129 3S -0.02054 -0.08702 -0.03924 0.01525 0.01988 130 3PX -0.01056 -0.01422 -0.03219 -0.02631 0.01561 131 3PY -0.01886 0.08331 0.01335 0.00764 -0.00458 132 3PZ -0.00415 -0.01922 0.00521 0.04260 0.00479 133 4XX 0.00015 0.00201 -0.00484 -0.00299 0.00043 134 4YY -0.00214 -0.00192 0.00370 -0.00093 -0.00112 135 4ZZ 0.00230 0.00668 0.00240 0.00226 -0.00049 136 4XY 0.00011 -0.00513 0.00065 0.00213 0.00069 137 4XZ 0.00081 0.00364 -0.00165 0.00198 0.00002 138 4YZ 0.00035 -0.00864 0.00146 -0.00069 0.00211 139 18 H 1S -0.01394 0.13210 0.00558 -0.00442 -0.01918 140 2S -0.00826 0.13660 0.00369 -0.00344 -0.02172 141 19 O 1S 0.04523 -0.00851 -0.00413 0.00293 0.03662 142 2S -0.08978 0.01756 0.00441 -0.00504 -0.07550 143 2PX -0.05629 -0.01692 -0.13106 0.18924 -0.05896 144 2PY 0.26629 -0.06004 -0.10631 0.07172 0.40633 145 2PZ 0.03519 0.03202 0.15539 -0.17621 0.14831 146 3S -0.21419 0.03841 0.02442 -0.01572 -0.13231 147 3PX -0.04515 -0.00940 -0.09171 0.12695 -0.04559 148 3PY 0.16297 -0.03740 -0.07047 0.04460 0.27427 149 3PZ 0.01795 0.02331 0.10946 -0.11906 0.09902 150 4XX 0.00003 0.00094 0.00063 -0.00925 0.00001 151 4YY 0.01640 -0.00404 -0.00650 0.00552 0.02013 152 4ZZ 0.00409 -0.00017 0.00098 0.00607 -0.00297 153 4XY 0.00153 -0.00170 -0.00508 0.00625 -0.00572 154 4XZ 0.00047 -0.00012 -0.00318 0.00325 -0.00046 155 4YZ 0.00606 0.00116 0.00449 -0.01101 0.00637 156 20 O 1S 0.04298 -0.00994 -0.00349 -0.01256 -0.03911 157 2S -0.08383 0.02140 0.00880 0.02664 0.07921 158 2PX -0.06770 0.02678 0.16328 0.11242 0.11029 159 2PY -0.19921 0.04223 0.03968 0.12064 0.38889 160 2PZ -0.18459 0.01659 -0.19354 -0.05919 0.16006 161 3S -0.20322 0.04246 0.01240 0.04544 0.14849 162 3PX -0.04606 0.02017 0.11428 0.07587 0.07966 163 3PY -0.11937 0.02629 0.02518 0.08298 0.26033 164 3PZ -0.12252 0.00959 -0.13132 -0.03292 0.10817 165 4XX -0.00147 0.00025 -0.00647 -0.00972 -0.00042 166 4YY 0.01629 -0.00254 -0.00237 -0.00585 -0.01560 167 4ZZ 0.00623 -0.00087 0.00900 0.01004 -0.00366 168 4XY 0.00135 -0.00099 -0.00556 -0.00344 -0.00804 169 4XZ 0.00145 0.00042 0.00161 0.00004 -0.00523 170 4YZ 0.00638 -0.00132 0.00566 -0.00209 -0.00994 171 21 C 1S -0.03681 0.00379 0.00482 0.00887 0.00041 172 2S 0.08958 -0.00912 -0.01187 -0.02328 -0.00119 173 2PX -0.16797 0.02110 0.00189 -0.11267 0.00141 174 2PY 0.03403 -0.01269 0.00482 -0.07930 -0.17184 175 2PZ -0.06385 0.03069 0.04458 0.14412 -0.07650 176 3S 0.10600 -0.00919 -0.01727 -0.02697 0.00008 177 3PX -0.07808 0.01212 0.00563 -0.03047 0.00450 178 3PY 0.01658 -0.00917 -0.00416 -0.01297 -0.01373 179 3PZ -0.03619 0.02192 0.00957 0.02122 -0.00674 180 4XX 0.00192 -0.00067 -0.00186 -0.02051 0.00656 181 4YY -0.00617 0.00198 0.00606 0.00090 -0.01030 182 4ZZ 0.00271 -0.00112 -0.00379 0.02048 0.00379 183 4XY -0.00291 0.00183 0.00751 0.00230 0.01905 184 4XZ 0.01027 -0.00141 0.00068 0.00526 0.00678 185 4YZ -0.00702 -0.00033 -0.01145 -0.00167 0.01075 186 22 H 1S -0.04318 0.00128 -0.01589 -0.12815 0.01897 187 2S -0.05483 0.00438 -0.01466 -0.12515 0.01957 188 23 H 1S 0.01208 0.00692 0.02231 0.12386 -0.01812 189 2S -0.00261 -0.00360 0.02969 0.15325 -0.02206 36 37 38 39 40 O O O O O Eigenvalues -- -0.32819 -0.31976 -0.31434 -0.28972 -0.20841 1 1 C 1S -0.00922 0.00338 0.00560 -0.00322 -0.00088 2 2S 0.02216 -0.00642 -0.01786 0.01248 0.00506 3 2PX 0.03612 -0.19820 0.09194 -0.01654 0.05922 4 2PY 0.09550 0.08288 0.25213 0.09685 -0.00928 5 2PZ -0.22952 -0.04957 0.04447 0.00694 -0.05230 6 3S 0.05783 0.00285 -0.00374 0.00271 -0.03784 7 3PX 0.02266 -0.11381 0.03731 0.00971 0.03368 8 3PY 0.03510 0.04168 0.12857 0.05110 -0.00784 9 3PZ -0.11570 -0.05846 0.00302 0.04239 -0.03978 10 4XX -0.00641 -0.01011 0.00876 -0.00176 0.00367 11 4YY 0.00776 0.00554 -0.01138 -0.00292 0.00479 12 4ZZ -0.00627 0.00382 0.00533 0.00656 -0.00951 13 4XY 0.00121 -0.00818 -0.00315 0.00293 0.00003 14 4XZ 0.00538 -0.01159 0.00533 -0.00381 0.01169 15 4YZ -0.01371 -0.00287 -0.00415 -0.00267 -0.00103 16 2 C 1S -0.00922 0.00533 -0.00242 -0.01371 0.00346 17 2S 0.02803 -0.00635 0.01416 0.02296 0.00016 18 2PX 0.08951 0.02273 -0.11144 0.12009 -0.20487 19 2PY -0.15769 -0.08259 -0.16517 -0.08417 0.05000 20 2PZ 0.17705 0.11411 -0.01570 -0.06709 0.14353 21 3S -0.01481 -0.06856 -0.03563 0.08897 -0.05205 22 3PX 0.05148 0.02530 -0.03889 0.06851 -0.13215 23 3PY -0.03599 -0.00376 -0.04178 -0.06567 0.02324 24 3PZ 0.08701 0.06485 0.00824 -0.05435 0.14157 25 4XX -0.00187 -0.00008 0.00551 -0.01291 0.00218 26 4YY 0.00259 -0.00067 -0.01638 -0.00301 0.00276 27 4ZZ -0.00146 0.00263 0.00668 0.01140 -0.00658 28 4XY -0.00567 -0.00093 -0.01084 -0.00367 0.00038 29 4XZ 0.00023 -0.00680 0.00333 0.00042 0.00633 30 4YZ -0.00818 -0.00513 -0.01013 -0.00168 -0.00040 31 3 C 1S 0.00630 0.00255 -0.00648 -0.00477 -0.00392 32 2S -0.02163 -0.00816 0.01913 0.01282 0.01278 33 2PX -0.17560 -0.01776 -0.00766 0.15958 0.22133 34 2PY 0.01792 0.04802 0.16716 0.06401 0.02467 35 2PZ -0.15925 -0.16537 0.13390 -0.06945 -0.12950 36 3S 0.02890 0.02647 -0.00079 0.00300 -0.00539 37 3PX -0.07801 0.00743 -0.02013 0.09403 0.15704 38 3PY 0.04134 0.05535 0.04598 0.03010 0.00053 39 3PZ -0.05098 -0.06669 0.05245 -0.05392 -0.11231 40 4XX -0.00382 0.00109 0.00613 -0.00650 -0.00964 41 4YY 0.00719 0.00411 -0.01768 -0.00404 -0.00022 42 4ZZ -0.00397 -0.00464 0.00528 0.00903 0.00976 43 4XY -0.00233 -0.00247 -0.00836 0.00568 0.00627 44 4XZ -0.00590 0.00115 0.00516 -0.00017 -0.00184 45 4YZ -0.00175 -0.00385 -0.01102 -0.01022 -0.00424 46 4 C 1S 0.01127 -0.00476 0.00248 -0.00135 -0.00730 47 2S -0.02674 0.00765 -0.01036 0.00169 0.01620 48 2PX -0.00952 0.20806 -0.07587 -0.08304 -0.08740 49 2PY -0.06295 -0.07920 -0.22578 -0.07594 0.03305 50 2PZ 0.23618 0.03889 -0.13264 -0.00551 0.03828 51 3S -0.07067 0.01309 0.00942 0.03063 0.04025 52 3PX -0.00617 0.11657 -0.03598 -0.03798 -0.06091 53 3PY -0.03286 -0.07254 -0.10571 -0.04128 0.02364 54 3PZ 0.11115 0.03901 -0.07623 -0.00777 0.01881 55 4XX 0.00283 0.00420 0.00728 -0.00561 -0.01022 56 4YY 0.00650 0.00389 -0.00842 -0.00056 -0.00030 57 4ZZ -0.00538 -0.00538 0.00279 0.00807 0.00896 58 4XY 0.00537 -0.01477 -0.00304 0.00244 0.00736 59 4XZ -0.00986 -0.00599 0.00185 -0.00498 -0.00456 60 4YZ -0.01174 -0.00079 -0.00929 -0.00627 -0.00384 61 5 H 1S -0.02722 -0.13975 0.08818 -0.00866 0.05214 62 2S -0.05014 -0.10576 0.10292 -0.04686 0.10144 63 6 H 1S -0.12441 0.07000 0.01371 0.03376 -0.08380 64 2S -0.12483 0.07881 0.01767 0.02276 -0.10871 65 7 H 1S 0.00107 0.14348 0.04049 -0.03565 -0.07791 66 2S 0.02628 0.09684 0.03898 -0.05811 -0.08531 67 8 H 1S 0.13654 -0.02457 0.04133 0.06848 0.06810 68 2S 0.14413 -0.03460 0.04532 0.07568 0.07602 69 9 C 1S 0.00184 -0.00676 -0.00512 0.01360 -0.00270 70 2S -0.00947 0.01481 0.00717 -0.03029 0.01315 71 2PX 0.01841 -0.06295 -0.02782 0.03920 0.13944 72 2PY 0.02350 0.01866 0.04033 -0.03224 0.02906 73 2PZ -0.03485 0.03558 0.00719 0.00778 -0.16394 74 3S 0.02926 0.01216 0.04367 -0.06445 -0.03448 75 3PX 0.04055 -0.04996 -0.01548 0.01991 0.09643 76 3PY -0.01961 0.00984 -0.00893 -0.00879 0.01475 77 3PZ -0.00422 0.02853 0.00614 -0.01609 -0.12829 78 4XX 0.00371 -0.01139 -0.00398 0.01523 -0.01556 79 4YY 0.00113 0.00128 0.00138 -0.00511 0.00415 80 4ZZ -0.00399 0.00905 0.00167 -0.00677 0.00831 81 4XY 0.00318 -0.00405 0.00046 0.00113 -0.00415 82 4XZ -0.00135 0.00023 0.00137 -0.00362 0.00438 83 4YZ -0.00176 0.00013 -0.00348 0.00317 -0.00145 84 10 H 1S 0.01223 0.02262 0.03017 -0.04818 0.04952 85 2S 0.02518 0.01679 0.03035 -0.03925 0.06024 86 11 C 1S -0.00315 0.00444 -0.00189 0.01347 0.00790 87 2S 0.01267 -0.01271 0.00570 -0.03542 -0.01668 88 2PX -0.03790 0.07364 -0.02574 0.04903 0.08271 89 2PY -0.02617 0.01532 -0.03097 0.00932 0.05694 90 2PZ 0.02199 -0.03999 -0.00134 0.02232 -0.02770 91 3S -0.03146 -0.00396 -0.01455 -0.02947 -0.05078 92 3PX -0.04383 0.05288 -0.02118 0.01753 0.03872 93 3PY -0.01467 0.01681 -0.02910 0.02697 0.04643 94 3PZ -0.00475 -0.02397 -0.00934 0.02302 -0.00164 95 4XX -0.00515 0.00862 -0.00133 0.00811 -0.00224 96 4YY 0.00081 -0.00309 -0.00096 -0.00193 0.00401 97 4ZZ 0.00462 -0.00583 0.00275 -0.00632 -0.00181 98 4XY 0.00292 -0.00596 0.00028 -0.00311 0.00770 99 4XZ 0.00260 -0.00243 0.00142 -0.00269 0.00083 100 4YZ -0.00382 0.00416 -0.00053 -0.00025 -0.01183 101 12 H 1S 0.01697 -0.01886 0.01709 -0.03677 -0.03050 102 2S 0.00469 -0.00461 -0.00228 -0.00261 0.01955 103 13 H 1S 0.03977 0.00703 -0.15600 -0.04664 -0.00508 104 2S 0.05678 0.01975 -0.17954 -0.05598 -0.01612 105 14 H 1S -0.04204 -0.03477 -0.15345 -0.03384 0.01498 106 2S -0.06317 -0.03768 -0.17225 -0.04671 0.04031 107 15 C 1S 0.00335 -0.00273 0.00312 0.00443 0.00099 108 2S 0.00231 0.01149 -0.01099 -0.01054 -0.00346 109 2PX 0.05632 0.09489 -0.11144 0.21652 0.19741 110 2PY -0.07641 -0.07071 -0.20496 -0.04994 0.01157 111 2PZ 0.12625 0.04274 -0.02791 -0.19746 -0.16435 112 3S -0.09041 -0.04986 -0.00636 -0.01479 0.03039 113 3PX -0.02449 0.01437 -0.04766 0.14906 0.16463 114 3PY -0.03317 -0.02954 -0.07815 -0.01685 0.02660 115 3PZ 0.00317 -0.02483 0.00598 -0.12129 -0.11107 116 4XX -0.00552 -0.00127 0.00254 0.00896 0.00442 117 4YY 0.00972 0.00442 -0.01011 -0.00412 -0.00181 118 4ZZ -0.00755 -0.00701 0.00992 -0.00378 -0.00114 119 4XY -0.00324 -0.00455 -0.00290 0.00059 -0.00887 120 4XZ -0.00936 -0.00495 0.00721 0.00274 0.00213 121 4YZ -0.00364 -0.00126 -0.00471 -0.00352 0.00770 122 16 H 1S -0.10640 -0.06519 0.08719 0.02243 0.01296 123 2S -0.13045 -0.08565 0.10200 0.02788 0.02405 124 17 C 1S -0.00393 0.00225 0.00308 0.00890 -0.00457 125 2S -0.00129 -0.01123 -0.01060 -0.01998 0.01662 126 2PX -0.12179 -0.06254 0.03547 0.20819 -0.05106 127 2PY 0.04459 0.03748 0.20458 0.03640 0.00568 128 2PZ -0.09508 -0.07386 0.10532 -0.18136 0.08699 129 3S 0.09140 0.05735 -0.00178 -0.05363 0.00561 130 3PX -0.02460 -0.00275 0.01603 0.13284 -0.03807 131 3PY -0.02887 -0.01686 0.07941 0.01574 0.04038 132 3PZ -0.00006 -0.00086 0.06109 -0.12616 0.07240 133 4XX -0.00382 -0.00317 0.00157 0.00286 -0.01188 134 4YY 0.00634 0.00485 -0.00519 -0.00058 0.00154 135 4ZZ 0.00090 0.00237 0.00526 -0.00046 0.01123 136 4XY -0.00784 -0.00634 -0.00515 -0.00993 -0.00522 137 4XZ 0.00004 -0.00067 0.00381 0.00029 -0.00011 138 4YZ -0.01203 -0.00639 -0.00952 0.00128 0.00857 139 18 H 1S 0.10920 0.07187 0.06768 0.03510 -0.01598 140 2S 0.13424 0.09294 0.08201 0.03758 -0.02386 141 19 O 1S 0.00166 0.00507 0.00432 -0.00387 -0.00663 142 2S -0.00557 -0.01128 -0.00926 0.00981 0.00968 143 2PX -0.12658 0.17664 -0.02023 0.05030 -0.10671 144 2PY -0.00789 0.09386 0.02642 0.02134 -0.03975 145 2PZ 0.15496 -0.22196 0.03583 -0.10196 0.10789 146 3S 0.00892 -0.02286 -0.01541 0.01687 0.05230 147 3PX -0.09465 0.12700 -0.01367 0.03914 -0.08405 148 3PY -0.00063 0.06237 0.02073 0.01257 -0.02418 149 3PZ 0.10626 -0.15608 0.02646 -0.07587 0.08135 150 4XX 0.00140 -0.00345 0.00189 -0.00380 -0.00152 151 4YY -0.00177 0.00543 0.00111 0.00152 -0.00253 152 4ZZ 0.00027 -0.00134 -0.00075 0.00146 -0.00298 153 4XY -0.00540 0.00747 -0.00016 0.00142 -0.00337 154 4XZ -0.00082 0.00062 -0.00060 0.00126 -0.00106 155 4YZ 0.00615 -0.00902 0.00198 -0.00460 0.00240 156 20 O 1S 0.00073 -0.00221 0.00192 -0.00314 0.00064 157 2S 0.00228 0.00368 -0.00414 0.00572 -0.00617 158 2PX 0.11836 -0.17003 -0.04465 0.12447 -0.15927 159 2PY 0.04128 -0.03362 -0.01135 0.05269 -0.04193 160 2PZ -0.11939 0.25190 0.05957 -0.18487 0.19096 161 3S -0.02567 0.01482 -0.01156 0.02187 0.01284 162 3PX 0.09041 -0.12491 -0.03213 0.08893 -0.13664 163 3PY 0.03360 -0.02537 -0.00684 0.03821 -0.03504 164 3PZ -0.07917 0.17619 0.04340 -0.13624 0.15163 165 4XX -0.00175 0.00507 0.00230 -0.00581 -0.00096 166 4YY -0.00064 0.00276 0.00079 -0.00401 0.00026 167 4ZZ 0.00508 -0.00858 -0.00226 0.00684 -0.00246 168 4XY -0.00496 0.00532 0.00099 -0.00341 0.00498 169 4XZ -0.00155 0.00103 -0.00076 0.00063 0.00178 170 4YZ 0.00272 -0.00779 -0.00204 0.00421 -0.00476 171 21 C 1S -0.00142 -0.00236 -0.00125 0.00199 0.00338 172 2S 0.00403 0.00616 0.00412 -0.00546 -0.00859 173 2PX -0.00149 -0.00877 0.01610 -0.04401 0.04909 174 2PY -0.00158 -0.00075 0.00617 -0.02672 0.01691 175 2PZ -0.01308 0.00559 -0.05378 0.09434 -0.03321 176 3S 0.00451 0.00919 0.00249 -0.00887 -0.01263 177 3PX -0.00416 0.00215 0.00015 0.00594 0.00263 178 3PY 0.00174 -0.00093 0.00507 -0.00101 0.00380 179 3PZ -0.00076 0.00481 -0.01260 0.00857 0.02827 180 4XX 0.00239 -0.00220 0.00536 -0.01224 0.01297 181 4YY 0.00317 -0.00571 -0.00146 0.00097 -0.00297 182 4ZZ -0.00540 0.00790 -0.00422 0.01196 -0.00967 183 4XY 0.00744 -0.00958 -0.00042 0.00231 -0.00311 184 4XZ 0.00133 -0.00114 -0.00145 0.00462 -0.00440 185 4YZ -0.00654 0.01239 0.00357 -0.00859 0.00692 186 22 H 1S 0.00463 -0.00431 0.03028 -0.07021 0.06673 187 2S 0.00653 -0.00807 0.03375 -0.08915 0.10338 188 23 H 1S -0.00856 0.00306 -0.03712 0.08530 -0.05979 189 2S -0.01003 -0.00492 -0.04239 0.11294 -0.10303 41 42 43 44 45 O V V V V Eigenvalues -- -0.17187 -0.02075 0.03819 0.07897 0.10491 1 1 C 1S 0.00975 0.00771 -0.00588 0.05707 -0.00496 2 2S -0.01958 -0.01580 0.01709 -0.08104 -0.00213 3 2PX 0.04484 0.01013 0.00577 -0.11548 -0.07449 4 2PY -0.01485 -0.02122 0.03774 -0.01819 0.02251 5 2PZ 0.01336 0.03258 -0.03328 -0.09573 0.01993 6 3S -0.05683 -0.05657 0.02462 -0.78826 0.09279 7 3PX 0.04064 0.01763 0.00375 -0.23111 -0.19762 8 3PY -0.01010 -0.06312 0.04264 -0.11354 -0.01803 9 3PZ 0.01486 0.04405 -0.00621 -0.22505 0.02691 10 4XX 0.00414 -0.00356 -0.00346 0.01140 -0.00052 11 4YY 0.00126 -0.00746 -0.00160 -0.00762 0.00575 12 4ZZ -0.00343 0.01233 0.00609 0.00707 -0.01075 13 4XY -0.00185 0.00963 0.00220 0.00133 -0.00309 14 4XZ 0.00384 -0.01099 -0.00290 -0.00012 0.00718 15 4YZ 0.00052 -0.00388 0.00023 0.00120 -0.00263 16 2 C 1S 0.01360 -0.01914 -0.00549 0.01990 -0.01633 17 2S -0.04080 0.02009 0.02252 -0.04184 0.02245 18 2PX -0.12506 0.25620 0.06524 0.00861 -0.06637 19 2PY 0.04188 -0.07126 -0.03201 -0.08946 0.08560 20 2PZ 0.10017 -0.18809 -0.07148 -0.04256 0.10344 21 3S 0.01224 0.23113 -0.06214 -0.23201 0.21848 22 3PX -0.13785 0.32832 0.10368 -0.01006 -0.03467 23 3PY -0.01309 -0.08687 -0.07863 -0.22416 0.26519 24 3PZ 0.04429 -0.23209 -0.10413 -0.04838 0.19601 25 4XX 0.01442 0.01032 -0.01896 0.00384 -0.00873 26 4YY -0.00174 -0.00408 0.00795 0.00705 -0.00466 27 4ZZ -0.00949 -0.01200 0.00586 -0.00704 0.00961 28 4XY -0.00350 0.00108 0.00291 0.00686 -0.00119 29 4XZ -0.00326 0.00007 0.00988 -0.00511 -0.00775 30 4YZ 0.00222 -0.00243 -0.00250 0.00172 -0.00221 31 3 C 1S 0.00087 -0.00999 0.00555 0.01859 -0.02087 32 2S -0.01004 0.02689 -0.03613 -0.04879 0.03206 33 2PX 0.15444 0.27880 0.12493 -0.00803 0.15229 34 2PY 0.01206 0.04023 0.01147 0.05310 -0.00540 35 2PZ -0.09898 -0.16753 -0.08484 0.02987 -0.08988 36 3S 0.02071 0.03874 0.05396 -0.13790 0.33597 37 3PX 0.13686 0.32669 0.20983 0.00686 0.30258 38 3PY 0.01422 0.03984 0.04038 0.14267 -0.00444 39 3PZ -0.09966 -0.21145 -0.13629 0.10643 -0.05222 40 4XX 0.00034 0.00014 0.01230 -0.00352 0.00064 41 4YY -0.00195 -0.00015 -0.00129 0.00374 -0.00051 42 4ZZ 0.00110 -0.00099 -0.01468 0.00193 -0.00278 43 4XY 0.00164 -0.00674 -0.00558 0.00393 -0.00771 44 4XZ -0.00285 0.00217 -0.00291 -0.00561 0.00355 45 4YZ -0.00066 0.00347 0.00701 0.00578 0.00613 46 4 C 1S 0.00118 0.00791 0.01682 0.04898 0.00783 47 2S -0.00511 -0.01057 -0.03485 -0.07221 0.00973 48 2PX -0.02383 -0.01502 0.03176 -0.07975 -0.06642 49 2PY -0.00366 -0.02277 0.00198 0.06743 0.03981 50 2PZ 0.03349 -0.00661 0.01771 -0.03638 0.04023 51 3S 0.03410 -0.09117 -0.12757 -0.68147 -0.27235 52 3PX -0.00448 -0.03024 0.07437 -0.13448 -0.07109 53 3PY -0.01206 -0.01226 0.02682 0.20595 0.05899 54 3PZ 0.03421 -0.02334 -0.03500 -0.00820 0.18822 55 4XX -0.00580 -0.01379 -0.00792 0.00876 -0.00653 56 4YY -0.00116 -0.00028 0.00142 0.00264 -0.00199 57 4ZZ 0.00848 0.01606 0.01056 -0.00322 0.00963 58 4XY 0.00481 0.00097 0.00259 -0.00623 -0.00173 59 4XZ -0.00621 -0.00834 -0.01136 -0.00259 -0.00337 60 4YZ -0.00396 -0.00234 -0.00577 -0.00643 0.00161 61 5 H 1S 0.03123 -0.02912 -0.01316 0.03807 0.02458 62 2S 0.02800 -0.08478 -0.03229 0.70409 0.20137 63 6 H 1S -0.03177 0.05827 0.01306 0.02029 -0.05219 64 2S -0.02132 0.16213 0.04024 0.36901 -0.34180 65 7 H 1S -0.04933 -0.04332 -0.03671 0.03887 -0.02070 66 2S -0.11997 -0.04983 -0.11839 0.58719 0.19168 67 8 H 1S 0.05108 0.05210 0.06069 0.00400 0.01750 68 2S 0.07036 0.14226 0.27137 0.30835 -0.06534 69 9 C 1S -0.02398 -0.00984 0.04349 0.01250 0.01070 70 2S 0.05438 0.01365 -0.08852 -0.03877 -0.03809 71 2PX -0.17138 -0.00200 0.27169 0.02659 -0.27213 72 2PY 0.01138 0.00008 -0.03873 -0.03681 0.01738 73 2PZ 0.14475 0.03930 -0.24913 0.03280 -0.04658 74 3S 0.10244 0.09662 -0.27156 -0.14727 0.11579 75 3PX -0.10670 0.02194 0.40700 0.11025 -0.48385 76 3PY 0.04541 0.08360 -0.26044 -0.06818 -0.06248 77 3PZ 0.11634 0.04849 -0.27786 0.10634 -0.19979 78 4XX 0.00018 0.00086 0.00463 0.00166 0.00599 79 4YY 0.00996 -0.00712 0.00795 0.00270 -0.01427 80 4ZZ -0.01583 0.00734 -0.00040 0.00033 0.00357 81 4XY 0.01165 -0.01083 0.00669 -0.00081 -0.00557 82 4XZ 0.00308 -0.01631 0.00156 -0.00500 0.01463 83 4YZ -0.01185 0.01167 -0.01022 -0.00096 0.00266 84 10 H 1S 0.03691 -0.04473 0.04321 0.00594 -0.00104 85 2S -0.00620 -0.18781 0.43699 0.26268 -0.20390 86 11 C 1S 0.00288 0.00780 -0.02087 0.00776 -0.00098 87 2S -0.00768 -0.03197 0.04443 -0.02906 -0.00166 88 2PX -0.20878 0.19972 -0.15860 0.01943 0.03858 89 2PY -0.05220 0.04490 -0.07096 0.01931 -0.02710 90 2PZ 0.24209 -0.17459 0.22633 0.02703 -0.11564 91 3S 0.02935 0.04451 0.05728 -0.05884 -0.00701 92 3PX -0.14458 0.25757 -0.27363 0.10007 0.02629 93 3PY -0.05274 0.03723 -0.24798 0.03975 -0.16798 94 3PZ 0.21445 -0.11094 0.20991 0.06056 -0.23028 95 4XX 0.00809 -0.00225 0.00346 0.00296 -0.00072 96 4YY -0.00304 0.00120 0.00142 -0.00309 0.00764 97 4ZZ -0.00356 0.00227 -0.01009 0.00378 -0.00513 98 4XY -0.01012 0.00494 0.01821 0.00323 -0.01770 99 4XZ -0.00487 -0.00364 -0.00399 -0.00237 -0.00409 100 4YZ 0.01035 -0.00174 -0.00787 0.00183 -0.00861 101 12 H 1S -0.00681 -0.00343 -0.01274 0.00802 -0.06933 102 2S -0.00417 0.06969 -0.19823 0.21591 -0.39228 103 13 H 1S -0.00639 -0.00693 0.00207 0.02110 0.00717 104 2S -0.01011 -0.01806 0.04602 0.35129 -0.12884 105 14 H 1S -0.00395 -0.01767 0.03056 0.03088 -0.02537 106 2S 0.02127 -0.07982 0.14457 0.45513 -0.44683 107 15 C 1S 0.00256 0.00172 0.00046 0.02347 -0.01359 108 2S -0.01553 0.00498 -0.00165 -0.04846 0.02875 109 2PX -0.00169 -0.10418 -0.22235 0.06813 -0.13996 110 2PY 0.00585 -0.01935 0.01479 0.00911 0.00633 111 2PZ -0.01668 0.08224 0.17332 0.00167 0.06032 112 3S 0.02623 -0.03457 -0.01682 -0.25852 0.12559 113 3PX 0.02297 -0.14364 -0.32371 0.11394 -0.30146 114 3PY 0.02088 -0.00687 0.03475 0.01177 -0.00091 115 3PZ 0.00927 0.12213 0.24099 0.02846 0.05058 116 4XX 0.00213 0.00679 0.01095 0.00019 0.00572 117 4YY -0.00207 -0.00059 -0.00378 -0.00592 -0.00097 118 4ZZ -0.00157 -0.00351 -0.00718 0.00809 -0.00809 119 4XY -0.01241 -0.01861 0.00134 0.00018 -0.00399 120 4XZ 0.00026 0.00501 0.00434 0.00294 0.00112 121 4YZ 0.00991 0.01380 -0.00002 0.00254 -0.00277 122 16 H 1S 0.00789 0.01230 0.00999 0.02794 -0.00572 123 2S 0.02021 0.04004 0.03385 0.32180 -0.23357 124 17 C 1S 0.00218 0.00088 0.00560 0.02147 0.00325 125 2S -0.00579 0.00488 -0.00172 -0.04359 -0.03295 126 2PX -0.21719 -0.17811 0.14723 -0.00575 0.05046 127 2PY 0.02808 0.03036 -0.00981 -0.04629 0.03625 128 2PZ 0.17147 0.13875 -0.07489 0.03976 -0.10158 129 3S -0.07395 -0.03789 -0.08652 -0.24883 0.18710 130 3PX -0.19319 -0.25785 0.20924 0.00664 0.14235 131 3PY 0.05015 0.02970 -0.01875 -0.09113 0.01068 132 3PZ 0.12078 0.17420 -0.07728 0.11398 -0.16976 133 4XX -0.00485 0.01588 0.00883 -0.00110 0.00093 134 4YY -0.00061 0.00004 0.00265 0.00169 -0.00386 135 4ZZ 0.00308 -0.01467 -0.00804 0.00113 0.00168 136 4XY -0.00136 0.00197 0.00949 -0.00600 0.00931 137 4XZ -0.00226 0.00528 0.00336 0.00009 -0.00279 138 4YZ 0.00300 -0.00829 -0.01042 -0.00723 0.00044 139 18 H 1S -0.00590 0.01698 0.01139 0.03084 -0.01897 140 2S -0.01652 0.02219 0.10480 0.36457 -0.19124 141 19 O 1S -0.00216 0.00305 0.01767 0.01484 0.02956 142 2S 0.01013 0.00316 -0.03346 -0.03660 -0.03859 143 2PX 0.17646 -0.05980 0.09597 0.02969 -0.14754 144 2PY 0.04345 -0.03005 -0.02892 -0.02769 -0.00062 145 2PZ -0.20013 0.11156 -0.07564 -0.00568 -0.06804 146 3S -0.00966 -0.06993 -0.16304 -0.13221 -0.35496 147 3PX 0.15764 -0.04352 0.10171 0.04841 -0.19339 148 3PY 0.02985 -0.05414 -0.03104 -0.09411 -0.04669 149 3PZ -0.16338 0.11964 -0.08643 0.01448 -0.10038 150 4XX 0.00535 -0.00391 0.01630 -0.00172 0.01070 151 4YY 0.00203 0.00246 0.00202 0.00001 0.00671 152 4ZZ -0.00485 0.01011 -0.00578 0.00160 0.01616 153 4XY 0.00437 0.00156 -0.00068 0.00468 0.00009 154 4XZ 0.00027 0.00036 0.00063 -0.01144 0.00102 155 4YZ -0.00117 -0.00032 -0.00029 -0.00253 -0.00489 156 20 O 1S 0.00599 0.01201 -0.01370 0.02111 -0.06175 157 2S -0.00821 -0.02283 0.02591 -0.04675 0.09366 158 2PX 0.14299 0.05838 -0.08365 0.02828 -0.01771 159 2PY 0.02593 0.01240 -0.04540 0.02880 -0.07331 160 2PZ -0.13481 0.01911 0.09531 0.00615 -0.07218 161 3S -0.05339 -0.10916 0.10821 -0.20843 0.71063 162 3PX 0.12200 0.05670 -0.08145 0.05800 -0.02631 163 3PY 0.02211 0.01705 -0.03958 0.08452 -0.16841 164 3PZ -0.10699 0.02992 0.11911 0.06615 -0.10792 165 4XX 0.00322 0.00610 -0.01670 -0.00055 -0.02185 166 4YY 0.00193 -0.00013 0.00056 -0.00162 -0.01363 167 4ZZ 0.00198 0.00155 0.00419 0.00567 -0.02376 168 4XY -0.00365 -0.00264 0.00453 0.00172 0.00390 169 4XZ -0.00002 -0.00212 -0.00053 -0.01104 -0.00895 170 4YZ 0.00131 0.00109 -0.00374 0.00120 0.00680 171 21 C 1S -0.00240 -0.00438 -0.00030 0.05515 0.03606 172 2S 0.00930 0.00729 -0.00174 -0.10027 -0.05006 173 2PX -0.03771 -0.00692 -0.00243 -0.08916 -0.09517 174 2PY 0.00878 0.01282 -0.08218 0.08860 -0.19928 175 2PZ 0.03175 0.01508 -0.00319 -0.17163 -0.17808 176 3S 0.00478 0.05244 0.03017 -0.77513 -0.58768 177 3PX 0.01662 0.00568 0.01484 -0.24021 -0.22935 178 3PY 0.02322 0.02773 -0.14670 0.20652 -0.42921 179 3PZ -0.02081 0.02872 -0.00399 -0.42411 -0.44139 180 4XX -0.01427 0.00030 -0.00242 0.00883 0.00416 181 4YY 0.00196 0.00338 0.00063 -0.00004 0.00438 182 4ZZ 0.01255 -0.00376 0.00260 0.00837 -0.00073 183 4XY -0.00082 0.00585 -0.01217 0.00288 -0.01020 184 4XZ 0.00337 0.00102 -0.00220 -0.01032 -0.00932 185 4YZ -0.00174 -0.00207 0.00549 -0.00085 -0.01489 186 22 H 1S -0.06760 -0.00259 -0.00404 0.03777 0.03814 187 2S -0.11877 -0.00794 -0.01955 0.45243 0.36985 188 23 H 1S 0.05877 -0.01081 -0.00255 0.03720 0.04334 189 2S 0.10591 -0.06937 -0.06501 0.85810 0.60704 46 47 48 49 50 V V V V V Eigenvalues -- 0.10916 0.11392 0.12431 0.13323 0.13672 1 1 C 1S 0.01761 -0.01764 0.04603 -0.00235 -0.00649 2 2S -0.00779 0.01541 -0.05458 -0.01694 -0.01653 3 2PX -0.08584 -0.05400 0.14630 -0.04032 0.04386 4 2PY 0.00724 0.02813 -0.02079 -0.01467 0.04887 5 2PZ -0.00507 0.07003 -0.11456 0.13924 -0.00153 6 3S -0.39690 0.40484 -0.76686 0.19470 0.28481 7 3PX -0.22386 -0.21417 0.39691 -0.12466 0.05734 8 3PY -0.03808 0.17024 -0.11312 -0.12702 -0.02394 9 3PZ 0.01229 0.20437 -0.25486 0.28221 -0.12141 10 4XX -0.00142 0.00066 0.00099 -0.00655 0.00107 11 4YY 0.00635 0.00347 0.00156 -0.00027 0.00515 12 4ZZ -0.00295 -0.00606 0.00670 0.00299 -0.00869 13 4XY 0.00040 -0.00261 -0.00496 0.00869 -0.00056 14 4XZ -0.00245 0.01548 -0.00230 0.00402 0.00032 15 4YZ -0.00190 0.00027 0.00749 -0.00614 0.00738 16 2 C 1S -0.03217 0.03100 0.00666 -0.04237 -0.01528 17 2S 0.04869 -0.03440 -0.03268 0.06564 0.01823 18 2PX 0.03799 -0.15617 -0.04631 0.18009 -0.05020 19 2PY 0.06388 -0.04469 0.02507 0.00045 0.19202 20 2PZ 0.01249 0.08429 0.03970 -0.04962 0.07491 21 3S 0.44615 -0.49884 0.06916 0.63215 0.36001 22 3PX 0.18584 -0.25650 -0.14494 0.36532 0.00192 23 3PY 0.09743 -0.03920 -0.01606 0.08876 0.54437 24 3PZ 0.14958 0.02717 0.21441 -0.02785 0.19568 25 4XX -0.00740 -0.00400 -0.00295 -0.00102 -0.00519 26 4YY -0.00462 0.00294 0.00439 0.00057 -0.00543 27 4ZZ 0.00346 0.01199 -0.00060 -0.00921 0.00663 28 4XY -0.00067 0.00626 -0.00746 0.01001 -0.00787 29 4XZ 0.00215 -0.00552 -0.00132 0.00714 -0.00126 30 4YZ -0.00121 0.00305 0.01034 0.00727 -0.00313 31 3 C 1S -0.01480 0.01767 0.01017 0.01122 0.03935 32 2S 0.01567 -0.01657 -0.01840 -0.01992 -0.07222 33 2PX 0.03369 0.15978 0.03060 -0.04607 0.02585 34 2PY -0.04412 0.07861 0.06210 0.09394 0.16750 35 2PZ -0.03868 -0.03818 0.00783 0.10329 0.05369 36 3S 0.24191 -0.24811 -0.19394 -0.22933 -0.64047 37 3PX 0.07678 0.21579 -0.05635 -0.04152 0.13075 38 3PY -0.11219 0.27034 0.13455 0.30961 0.50313 39 3PZ -0.06559 -0.09041 0.12210 0.11211 0.19206 40 4XX 0.00437 0.00179 0.00544 -0.00676 0.00520 41 4YY -0.00767 0.01210 0.00552 0.00680 -0.00233 42 4ZZ 0.00008 -0.00602 -0.01123 0.00171 0.00072 43 4XY -0.00430 -0.01008 0.00880 0.00358 -0.00344 44 4XZ 0.00062 -0.00052 0.00165 -0.00624 -0.00673 45 4YZ 0.00257 0.00956 0.00280 0.00126 0.00754 46 4 C 1S -0.01486 -0.01695 0.02826 0.00058 0.02412 47 2S 0.02102 0.01779 -0.03801 0.00307 0.00227 48 2PX -0.01243 0.00675 0.15272 -0.06198 -0.01246 49 2PY 0.01051 -0.02730 0.09850 -0.00886 0.12078 50 2PZ 0.02341 0.06565 -0.11587 0.08705 -0.05316 51 3S 0.16906 0.32112 -0.46450 0.00360 -0.62964 52 3PX 0.02600 0.03709 0.39637 -0.21192 -0.08342 53 3PY 0.05009 -0.17081 0.28299 -0.17097 0.09641 54 3PZ 0.10927 0.11872 -0.33569 0.20770 -0.14192 55 4XX -0.00279 -0.01160 0.00147 0.00442 0.00803 56 4YY -0.00378 0.00227 -0.00017 -0.00321 -0.00086 57 4ZZ 0.00208 0.00573 0.00449 0.00049 0.00252 58 4XY -0.00181 -0.00767 0.00559 -0.01032 -0.00217 59 4XZ -0.00153 0.00122 -0.00282 0.00820 -0.00354 60 4YZ 0.00282 -0.00214 -0.00957 0.00082 -0.00469 61 5 H 1S -0.00102 0.03961 -0.01421 -0.00882 0.00718 62 2S 0.33991 0.09920 -0.08925 -0.01053 -0.11685 63 6 H 1S -0.00445 -0.07086 0.03868 -0.01056 -0.01335 64 2S -0.07928 -0.61091 0.93186 -0.41960 0.01378 65 7 H 1S -0.00469 -0.01702 -0.02701 0.04244 0.01509 66 2S -0.06172 -0.16418 -0.21663 0.26251 0.35030 67 8 H 1S -0.00595 0.00608 0.05950 -0.05803 0.02030 68 2S -0.14427 -0.24786 1.00692 -0.49575 0.42790 69 9 C 1S -0.03058 -0.00204 -0.00312 -0.01216 -0.05454 70 2S 0.06299 0.03613 -0.01957 0.02826 0.11182 71 2PX 0.10602 -0.10076 -0.11346 0.03474 0.04257 72 2PY 0.10287 -0.04657 0.11872 0.09049 -0.00111 73 2PZ -0.07607 0.14199 -0.09488 -0.24106 0.07785 74 3S 0.30147 -0.21297 0.24620 0.21576 0.50995 75 3PX 0.07327 -0.22711 -0.30507 -0.06579 -0.10057 76 3PY 0.41413 -0.14990 0.21919 0.36846 0.15526 77 3PZ -0.22103 0.17168 -0.23779 -0.49767 -0.02758 78 4XX 0.00215 0.00032 0.00374 0.00515 -0.01262 79 4YY -0.00822 0.00014 -0.01713 -0.01316 0.00853 80 4ZZ 0.00166 -0.00191 0.00874 0.00383 -0.01135 81 4XY 0.01095 -0.00100 0.01175 0.00691 -0.00987 82 4XZ 0.00083 0.01006 0.01007 -0.00012 -0.01354 83 4YZ 0.00394 0.01004 0.00633 -0.00066 -0.01231 84 10 H 1S -0.06715 -0.01870 -0.05645 -0.04233 0.02818 85 2S -0.75340 0.23121 -0.60906 -0.78344 -0.36299 86 11 C 1S 0.03385 0.02511 0.00688 0.01668 0.03315 87 2S -0.09243 -0.02763 -0.03558 -0.01977 -0.05385 88 2PX -0.17608 0.04179 -0.09103 -0.14514 0.16771 89 2PY 0.06845 0.11342 0.01772 -0.03406 -0.02236 90 2PZ -0.00529 -0.08734 -0.16800 0.05900 0.12870 91 3S -0.08008 -0.38126 0.11749 -0.10426 -0.51524 92 3PX -0.20118 0.11881 -0.25233 -0.15942 0.57968 93 3PY 0.19928 0.21738 0.04416 0.06402 -0.04089 94 3PZ 0.12578 -0.10433 -0.28130 0.22732 0.48455 95 4XX 0.00898 0.00261 0.00089 0.00733 0.00088 96 4YY -0.00052 -0.00291 -0.00063 0.01480 0.00621 97 4ZZ -0.00499 0.00516 -0.00241 -0.01348 0.00873 98 4XY 0.00073 -0.00856 -0.01730 -0.00481 0.00937 99 4XZ 0.01023 0.00569 -0.00484 0.00488 0.00092 100 4YZ -0.00969 0.00245 -0.01560 -0.01488 0.01169 101 12 H 1S 0.04201 0.01587 -0.06422 -0.01714 0.05286 102 2S 0.15205 0.33108 -0.49326 0.05705 1.04158 103 13 H 1S -0.01830 0.03716 0.03763 0.02198 0.00820 104 2S -0.28425 0.46474 0.36204 0.52228 0.97135 105 14 H 1S -0.01399 0.01152 0.01177 0.02731 -0.04660 106 2S -0.44141 0.39266 0.04022 -0.41457 -0.84917 107 15 C 1S -0.00939 0.01864 0.01721 0.04555 -0.00238 108 2S 0.00004 -0.02012 -0.03625 -0.07256 0.01589 109 2PX -0.13470 -0.08887 0.00879 0.15836 -0.01320 110 2PY -0.00481 0.01247 0.00429 0.00068 0.05177 111 2PZ 0.01043 0.22787 0.05499 0.05433 0.08281 112 3S 0.19629 -0.43138 -0.23928 -0.81778 -0.19457 113 3PX -0.20730 -0.14314 0.07934 0.35454 -0.05882 114 3PY -0.05878 0.05713 0.00456 -0.02540 -0.14685 115 3PZ -0.02209 0.35367 0.13074 0.17319 0.09196 116 4XX 0.00209 0.01209 0.00749 0.00119 0.00019 117 4YY 0.00140 -0.01140 -0.00532 -0.00795 -0.00493 118 4ZZ -0.00836 0.00144 -0.00213 0.01127 0.00265 119 4XY -0.00101 0.00264 0.00300 -0.00281 -0.00131 120 4XZ -0.00488 0.00523 0.00488 0.00164 -0.00279 121 4YZ -0.00359 0.00171 -0.00296 0.00189 -0.00823 122 16 H 1S -0.03035 0.02626 0.02593 0.04061 -0.01288 123 2S -0.33405 0.54900 0.33840 0.86384 0.14266 124 17 C 1S -0.02253 0.03588 0.00731 0.01243 -0.01523 125 2S 0.03070 -0.06810 -0.03023 -0.01550 0.01458 126 2PX 0.02867 0.17289 0.03419 -0.08463 0.06168 127 2PY 0.07523 -0.08358 -0.00206 -0.02581 0.09867 128 2PZ -0.10028 -0.03083 -0.01697 0.11600 -0.12715 129 3S 0.45182 -0.45465 -0.01344 -0.11871 0.49795 130 3PX -0.01812 0.35357 0.05255 -0.25141 0.02212 131 3PY 0.14316 -0.26418 -0.00713 -0.21215 0.07211 132 3PZ -0.20595 0.00150 -0.06706 0.13217 -0.27950 133 4XX 0.00282 -0.00290 -0.00078 0.00614 -0.00780 134 4YY -0.00427 0.00466 -0.00033 0.00377 0.00765 135 4ZZ -0.00137 0.00372 -0.00068 -0.00510 0.00195 136 4XY 0.00527 0.00417 -0.00604 -0.01250 0.01118 137 4XZ 0.00343 -0.00477 -0.00293 0.00232 0.00018 138 4YZ 0.00161 -0.01272 0.00042 -0.00452 0.00545 139 18 H 1S -0.00541 0.03244 0.00969 0.03992 -0.01796 140 2S -0.50382 0.67334 0.05672 0.32383 -0.53704 141 19 O 1S -0.06273 -0.04314 -0.02369 -0.00384 0.02762 142 2S 0.09960 0.06525 0.04808 0.02717 -0.03644 143 2PX 0.05798 -0.01452 -0.08138 -0.06630 0.06725 144 2PY 0.10797 0.06208 0.05672 0.07176 -0.01466 145 2PZ 0.03777 0.07231 -0.05304 -0.08627 0.02689 146 3S 0.67667 0.50065 0.24479 -0.01181 -0.37566 147 3PX 0.12023 -0.02062 -0.12805 -0.10127 0.12297 148 3PY 0.17952 0.13347 0.11760 0.06800 -0.11790 149 3PZ 0.09788 0.10518 -0.07766 -0.11992 0.05010 150 4XX -0.02368 -0.02241 -0.00429 0.01073 0.00822 151 4YY -0.01169 -0.00648 -0.00565 0.00484 0.00952 152 4ZZ -0.02575 -0.01368 -0.00017 -0.00097 0.01028 153 4XY 0.00946 0.00114 0.00152 0.00416 0.00352 154 4XZ -0.01024 0.00086 -0.00049 0.00370 -0.00181 155 4YZ 0.00802 0.00374 0.00211 -0.00069 0.00041 156 20 O 1S 0.04551 0.00911 -0.01266 -0.02783 0.01242 157 2S -0.07150 -0.01499 0.03496 0.03962 -0.03872 158 2PX -0.11074 -0.04519 -0.10107 -0.07107 0.11866 159 2PY 0.10210 0.04306 0.02855 -0.05186 0.01665 160 2PZ -0.00648 -0.08791 -0.09864 0.03680 0.10486 161 3S -0.49193 -0.07386 0.11726 0.36552 -0.05233 162 3PX -0.16258 -0.10051 -0.16905 -0.13361 0.14443 163 3PY 0.16949 0.09113 0.03350 -0.13917 -0.02664 164 3PZ -0.00390 -0.14425 -0.15560 0.02758 0.10682 165 4XX 0.01757 0.01016 0.00312 -0.01410 0.00574 166 4YY 0.00333 -0.00027 0.00091 -0.00738 -0.00633 167 4ZZ 0.02372 -0.00056 0.00102 -0.00309 0.00072 168 4XY -0.00090 -0.00303 -0.00233 -0.00130 0.00273 169 4XZ 0.00538 0.00873 0.00075 0.00228 0.00681 170 4YZ -0.00503 0.00254 -0.00267 0.00062 -0.00095 171 21 C 1S 0.03428 -0.00731 -0.03204 -0.01028 -0.00215 172 2S -0.05351 0.02393 0.05468 0.03112 -0.01095 173 2PX -0.01931 0.08313 0.00163 0.06145 0.04118 174 2PY 0.31700 0.13520 0.02540 -0.07204 -0.04813 175 2PZ 0.01617 0.08235 0.04167 -0.06752 0.01275 176 3S -0.52859 0.15175 0.42278 0.12872 0.10725 177 3PX -0.05065 0.25385 -0.06408 0.20017 0.09350 178 3PY 0.78586 0.32593 0.07295 -0.17642 -0.10118 179 3PZ 0.01800 0.21277 0.09763 -0.19072 0.07234 180 4XX 0.00624 0.00272 0.00245 -0.00318 -0.00295 181 4YY -0.01446 -0.00403 -0.00976 -0.00193 0.00447 182 4ZZ 0.01452 0.00151 -0.00117 0.00267 -0.00287 183 4XY 0.01485 0.00907 0.00144 -0.00650 0.00348 184 4XZ 0.00326 0.00987 -0.00152 0.00082 0.00176 185 4YZ 0.01278 0.00213 -0.00209 0.00010 0.00480 186 22 H 1S 0.02640 -0.00871 0.01443 -0.00884 -0.02305 187 2S 0.31789 -0.25960 -0.08798 -0.37794 -0.14690 188 23 H 1S 0.03308 -0.00348 -0.00086 0.01026 -0.02714 189 2S 0.50034 -0.13963 -0.29884 0.14575 -0.15738 51 52 53 54 55 V V V V V Eigenvalues -- 0.14783 0.16286 0.16664 0.17425 0.18470 1 1 C 1S -0.02094 -0.01222 0.05146 0.08144 0.02668 2 2S 0.01148 0.02173 -0.04929 -0.05457 -0.01692 3 2PX 0.08837 0.03288 0.06748 0.03458 -0.03434 4 2PY 0.01040 0.00393 -0.05869 0.02497 0.10027 5 2PZ 0.04919 -0.09026 0.01319 -0.09182 -0.00295 6 3S 0.47027 0.19425 -0.90068 -1.68251 -0.53873 7 3PX 0.26680 0.00026 0.19355 0.26302 -0.07568 8 3PY -0.01674 -0.05078 -0.23372 0.39740 0.45932 9 3PZ 0.05057 -0.23223 0.09514 -0.08944 0.11498 10 4XX -0.00696 -0.00175 -0.00434 0.00481 -0.00111 11 4YY 0.00009 -0.00325 0.01026 0.00945 0.00665 12 4ZZ 0.00106 0.00526 0.00308 0.00283 -0.00069 13 4XY -0.00342 0.00461 -0.01192 0.00243 0.00657 14 4XZ -0.00586 0.00060 0.00122 0.00091 -0.00069 15 4YZ -0.00116 0.00277 -0.01249 0.00504 0.00988 16 2 C 1S -0.01508 0.01395 -0.06598 0.02841 0.02951 17 2S 0.02442 -0.00343 0.07907 -0.05275 -0.06643 18 2PX 0.05369 0.08734 -0.03909 -0.00705 0.01510 19 2PY 0.03598 -0.00817 0.01430 -0.11003 -0.00080 20 2PZ -0.00006 -0.06227 0.11099 -0.01032 -0.00010 21 3S 0.23103 -0.35821 1.16313 -0.34686 -0.23421 22 3PX 0.04276 0.15079 -0.09705 -0.15559 -0.02964 23 3PY 0.20740 0.13329 0.11878 -0.53229 -0.25532 24 3PZ -0.03951 -0.06934 0.23863 0.16836 -0.07638 25 4XX -0.00099 0.00254 -0.00488 0.00183 0.00379 26 4YY 0.00048 0.00631 -0.00414 -0.00463 -0.00728 27 4ZZ -0.00203 -0.00258 -0.00317 0.00860 0.00788 28 4XY -0.00226 -0.00329 0.00091 0.00163 0.00054 29 4XZ 0.00265 -0.00033 -0.00265 0.00230 0.00533 30 4YZ 0.00111 -0.00782 0.00887 0.01054 -0.00005 31 3 C 1S 0.00549 0.02625 -0.07681 0.00355 0.03076 32 2S 0.00323 -0.04878 0.10507 0.01401 -0.01352 33 2PX -0.01279 -0.00722 -0.00014 -0.03835 0.00391 34 2PY 0.02929 0.00517 -0.10699 -0.05291 0.10450 35 2PZ 0.05330 0.00777 0.03119 -0.05507 -0.03933 36 3S -0.14629 -0.33386 1.32128 -0.24203 -0.74872 37 3PX -0.09311 0.00075 -0.08003 -0.15055 -0.09489 38 3PY 0.11202 0.12307 -0.36682 -0.27763 0.26191 39 3PZ 0.03542 0.08940 -0.01423 -0.45583 -0.16164 40 4XX -0.00045 0.00074 -0.00259 0.00448 0.00152 41 4YY 0.00443 -0.00388 0.00080 -0.01110 0.00397 42 4ZZ 0.00027 0.00801 -0.01100 0.00787 0.00066 43 4XY 0.00025 -0.00206 0.00211 -0.00181 0.00973 44 4XZ -0.00115 0.00074 -0.00141 0.00198 0.00761 45 4YZ -0.00350 -0.00298 0.00103 0.00820 0.00571 46 4 C 1S -0.01618 0.00520 0.01487 -0.09610 -0.06248 47 2S 0.01675 0.01820 -0.02591 0.06870 0.05662 48 2PX 0.05929 0.00084 0.11150 0.00260 0.00829 49 2PY -0.05254 0.00849 0.00841 -0.03185 0.02861 50 2PZ 0.00624 -0.08712 0.05870 0.07072 0.02133 51 3S 0.27664 -0.27557 -0.16721 1.94190 1.21643 52 3PX 0.14742 -0.05281 0.36737 -0.12397 0.06415 53 3PY -0.17999 -0.08313 0.23543 0.24602 0.11782 54 3PZ -0.04353 -0.16731 0.25487 0.20018 0.00948 55 4XX -0.00090 0.00119 0.00080 -0.00426 -0.00447 56 4YY -0.00389 0.00711 -0.01197 -0.00885 -0.00279 57 4ZZ -0.00029 -0.00617 0.01201 -0.00628 -0.00207 58 4XY 0.00509 -0.00060 0.00582 0.00136 -0.00417 59 4XZ 0.00477 -0.00007 0.00953 -0.00099 -0.00506 60 4YZ -0.00097 0.00001 0.00238 -0.00354 -0.00992 61 5 H 1S -0.04089 0.00202 -0.02505 0.00561 0.00340 62 2S -0.57760 0.01697 0.02962 0.39578 0.22399 63 6 H 1S 0.02883 0.01851 -0.00546 0.01169 -0.00245 64 2S 0.03994 0.24581 0.40688 0.78613 -0.03755 65 7 H 1S -0.02399 0.01173 -0.03185 -0.01062 -0.00414 66 2S -0.39597 0.10286 -0.25581 -0.48791 -0.37604 67 8 H 1S 0.00023 -0.00614 -0.00331 -0.00164 0.01692 68 2S -0.07013 0.18674 0.17756 -0.77314 -0.29293 69 9 C 1S 0.01901 0.04704 -0.02558 -0.03251 0.00727 70 2S -0.04428 -0.07567 0.05778 0.05568 -0.02008 71 2PX -0.01707 -0.03408 0.06374 -0.03820 0.03424 72 2PY -0.04078 -0.09350 0.03200 -0.02080 0.07267 73 2PZ -0.02952 -0.06958 0.09449 -0.09532 0.10082 74 3S -0.31269 -0.82173 0.24748 0.33662 0.00213 75 3PX -0.02919 -0.17800 0.08667 -0.29773 0.23932 76 3PY -0.18832 -0.40250 -0.08344 0.24476 0.09278 77 3PZ -0.06326 -0.13899 0.10491 -0.28606 0.28693 78 4XX 0.00129 0.00737 -0.00673 -0.00120 0.00263 79 4YY -0.00313 -0.01027 0.00679 -0.00869 0.00594 80 4ZZ 0.00067 0.00505 -0.00518 -0.00456 -0.00115 81 4XY 0.00105 -0.00660 -0.01045 -0.00436 -0.00462 82 4XZ 0.00442 0.01101 -0.00988 -0.00419 0.00161 83 4YZ -0.00786 -0.00156 -0.00916 -0.00987 0.00048 84 10 H 1S 0.02007 0.02455 0.03983 -0.01975 0.04202 85 2S 0.31951 0.68275 0.06194 -0.53148 0.08224 86 11 C 1S 0.02716 0.04797 -0.01265 0.05822 -0.08271 87 2S -0.05652 -0.06618 0.02911 -0.10484 0.14794 88 2PX -0.02766 -0.01978 0.09338 0.06689 -0.01338 89 2PY 0.04280 0.10537 -0.08537 0.01365 -0.12553 90 2PZ 0.02978 0.01485 0.02646 0.10009 -0.09880 91 3S -0.44190 -0.87480 0.04422 -0.75364 1.16903 92 3PX 0.03619 -0.03205 0.15757 0.38362 -0.19600 93 3PY 0.18982 0.47436 -0.13972 0.13561 -0.23450 94 3PZ 0.09180 0.07498 0.05953 0.42888 -0.27136 95 4XX 0.00048 0.00596 -0.00075 -0.00128 -0.00389 96 4YY -0.00514 -0.00449 -0.00674 0.01768 -0.01470 97 4ZZ 0.00414 0.00032 0.00578 -0.00129 0.00268 98 4XY -0.00645 -0.00711 0.01405 -0.00508 0.00757 99 4XZ 0.00629 0.01288 0.00022 0.00388 -0.00318 100 4YZ 0.00011 -0.00849 0.00951 0.00079 0.00588 101 12 H 1S 0.02810 0.03315 0.04462 0.03569 -0.02145 102 2S 0.44634 0.73566 0.05825 1.03354 -1.11316 103 13 H 1S 0.00334 -0.01250 -0.01704 -0.02181 0.06156 104 2S 0.18254 0.24778 -0.94309 -0.38700 0.60373 105 14 H 1S -0.00359 -0.00031 -0.02452 0.01707 -0.00869 106 2S -0.32710 -0.00564 -0.63767 0.71153 0.28223 107 15 C 1S 0.00922 -0.02651 0.03104 0.03853 0.02941 108 2S -0.01514 0.00780 -0.03429 -0.08637 -0.01751 109 2PX 0.05034 -0.04429 0.02204 -0.06290 0.06698 110 2PY 0.01691 -0.01391 0.05686 -0.04965 -0.02735 111 2PZ 0.06134 -0.05080 0.04967 0.05139 0.01646 112 3S -0.25923 0.47903 -0.56576 -0.39152 -0.50819 113 3PX 0.14986 -0.12554 0.08710 0.04413 0.20121 114 3PY 0.03830 -0.09805 0.30134 -0.15417 -0.16267 115 3PZ 0.08602 -0.26610 0.15192 0.28430 0.26929 116 4XX 0.00053 -0.00414 0.00264 -0.00181 0.00279 117 4YY -0.00447 -0.00559 0.00251 0.01033 0.00975 118 4ZZ 0.00245 -0.00248 0.00054 -0.00297 0.00023 119 4XY -0.00181 -0.00476 0.00173 0.00459 0.00229 120 4XZ -0.00239 -0.00908 0.00095 -0.00600 0.00911 121 4YZ 0.00161 0.00615 -0.00842 0.00474 0.00187 122 16 H 1S -0.00165 -0.04321 0.01524 -0.02298 0.04315 123 2S 0.33706 -0.54520 0.48768 0.35403 0.53556 124 17 C 1S 0.01158 -0.00467 0.03810 -0.04362 -0.05688 125 2S -0.02258 -0.03353 -0.03643 0.06386 0.10302 126 2PX -0.03785 -0.09470 0.06229 0.03096 -0.03250 127 2PY -0.02244 0.04797 -0.10839 -0.03551 0.07392 128 2PZ 0.06802 0.05784 -0.01768 -0.05263 -0.06701 129 3S -0.19699 0.32630 -0.79875 0.55263 0.76107 130 3PX -0.04896 -0.03957 0.06220 -0.04048 -0.21189 131 3PY -0.12925 0.09346 -0.34467 0.09865 0.35945 132 3PZ 0.08680 0.17948 -0.06316 -0.24393 -0.33282 133 4XX 0.00245 0.00610 -0.00076 0.00221 -0.00578 134 4YY 0.00226 -0.00252 -0.00415 -0.01121 0.00253 135 4ZZ -0.00405 -0.00866 0.01106 -0.00316 -0.00463 136 4XY 0.00018 0.00453 -0.00188 -0.00405 -0.00391 137 4XZ -0.00248 -0.00494 0.00298 -0.00202 -0.00153 138 4YZ 0.00144 0.00214 0.00156 -0.00830 -0.00355 139 18 H 1S -0.00865 -0.04172 0.02242 -0.00032 -0.00991 140 2S 0.23312 -0.17643 0.66920 -0.39037 -0.94766 141 19 O 1S -0.02977 -0.06455 -0.01008 0.01045 -0.01232 142 2S 0.03670 0.08325 0.00259 0.00582 0.00538 143 2PX 0.02627 -0.03520 0.09260 -0.09888 0.13085 144 2PY 0.07184 0.18417 0.03204 -0.02018 0.02614 145 2PZ -0.01953 0.03113 0.14512 -0.06083 0.16558 146 3S 0.36147 0.86235 0.16835 -0.25155 0.21797 147 3PX 0.07887 -0.11568 0.15862 -0.13092 0.24056 148 3PY 0.13357 0.35410 0.10065 -0.08337 0.13289 149 3PZ -0.05564 0.06316 0.25096 -0.10813 0.28900 150 4XX -0.01803 -0.02476 -0.00432 0.00929 -0.00376 151 4YY -0.01039 -0.01193 -0.00437 0.00500 -0.00913 152 4ZZ -0.01179 -0.03402 -0.00853 0.00762 -0.00574 153 4XY -0.00765 -0.00684 -0.00630 -0.00005 -0.00881 154 4XZ -0.00458 0.00317 0.00556 0.00412 0.00704 155 4YZ 0.00511 -0.00429 -0.00350 0.00681 -0.00562 156 20 O 1S -0.02839 -0.06699 -0.01162 -0.01334 -0.00990 157 2S 0.03341 0.08643 0.00689 -0.00945 0.01880 158 2PX 0.01493 -0.06761 0.09538 0.05674 0.07575 159 2PY -0.05057 -0.16561 -0.12405 -0.01987 -0.17121 160 2PZ -0.03797 -0.06468 0.08736 -0.00052 -0.00357 161 3S 0.35277 0.88474 0.19738 0.29006 0.10503 162 3PX 0.06410 -0.16299 0.14604 0.02323 0.17392 163 3PY -0.09794 -0.31964 -0.25208 -0.05503 -0.28457 164 3PZ -0.11347 -0.12928 0.11393 -0.01706 0.06387 165 4XX -0.01453 -0.02508 0.00013 -0.01525 -0.00192 166 4YY -0.00998 -0.02416 -0.01041 -0.01332 -0.00256 167 4ZZ -0.01390 -0.02395 -0.00426 -0.00649 -0.00336 168 4XY 0.01070 0.00476 0.00133 0.00459 -0.00179 169 4XZ 0.00120 0.00783 0.00916 -0.00314 0.00032 170 4YZ -0.00213 0.01090 0.00245 0.00539 0.00192 171 21 C 1S 0.09056 0.07260 0.06332 -0.01225 0.07349 172 2S -0.14448 -0.12162 -0.11115 0.02058 -0.12528 173 2PX -0.25526 0.30344 0.18867 -0.02996 0.09540 174 2PY -0.04258 -0.03909 -0.02803 -0.14459 -0.00959 175 2PZ 0.21881 -0.01555 -0.01975 -0.03222 0.05609 176 3S -1.30152 -0.73194 -0.75720 0.19004 -0.95884 177 3PX -0.64721 0.84926 0.54475 -0.07577 0.34381 178 3PY -0.12714 -0.13439 -0.07442 -0.27592 -0.06230 179 3PZ 0.59461 0.00384 -0.00936 -0.04074 0.18047 180 4XX 0.01040 0.00255 -0.00494 0.00107 -0.00721 181 4YY 0.00392 0.00701 0.01632 0.00085 0.01926 182 4ZZ 0.00243 -0.00057 -0.00689 -0.00166 -0.00824 183 4XY -0.00193 -0.00698 -0.00046 -0.00781 -0.00219 184 4XZ 0.00437 0.02015 0.01013 -0.00400 0.01050 185 4YZ 0.00035 0.00033 0.00780 -0.00527 0.00616 186 22 H 1S 0.06456 -0.02196 -0.03724 0.00816 -0.03135 187 2S 1.75817 -0.58587 -0.27460 -0.00971 0.18051 188 23 H 1S 0.01292 0.01470 -0.02124 0.00159 -0.01968 189 2S -0.21416 0.58788 0.50409 -0.17574 0.31228 56 57 58 59 60 V V V V V Eigenvalues -- 0.19506 0.19954 0.22218 0.23742 0.24840 1 1 C 1S 0.01068 -0.06680 -0.04958 0.05631 0.05055 2 2S 0.01296 0.09986 0.07547 -0.06678 -0.04153 3 2PX 0.04971 -0.04637 0.06009 -0.26300 0.18311 4 2PY 0.07481 -0.01924 -0.00282 0.05314 0.19767 5 2PZ 0.02150 0.06095 0.09035 0.16343 0.20259 6 3S -0.38532 0.83778 0.84032 -0.93623 -1.02802 7 3PX 0.12151 -0.07201 0.25402 -0.99294 0.77848 8 3PY 0.11412 -0.02047 0.00544 0.12926 0.76493 9 3PZ 0.15901 0.41604 0.33893 0.78658 0.89750 10 4XX -0.00427 -0.00107 -0.01783 -0.00583 -0.01702 11 4YY 0.00906 -0.01341 0.00340 0.00612 0.02155 12 4ZZ -0.00470 -0.00117 0.00753 0.00979 0.00259 13 4XY -0.00098 -0.00055 -0.01190 -0.00099 0.00881 14 4XZ -0.00827 0.00003 -0.01191 0.00674 0.00341 15 4YZ -0.00189 0.00079 0.00412 0.00499 0.00404 16 2 C 1S -0.01767 0.05136 0.01606 -0.03990 -0.00283 17 2S 0.00223 -0.08345 -0.02238 0.06272 0.01871 18 2PX 0.06980 -0.04946 -0.04408 0.04269 -0.00642 19 2PY 0.07821 -0.10558 -0.05253 -0.02238 -0.13184 20 2PZ 0.05756 -0.02468 0.01126 0.01399 0.02018 21 3S 0.58430 -0.40910 -0.22517 0.59563 -0.25764 22 3PX 0.19202 -0.28653 -0.13238 0.50360 0.08202 23 3PY 0.06756 -0.67804 -0.26443 -0.13035 -0.66954 24 3PZ 0.14302 -0.21678 -0.06829 0.15727 0.31736 25 4XX 0.00296 0.00087 -0.00001 -0.00032 0.00411 26 4YY -0.00964 0.00575 -0.00018 -0.00379 -0.02056 27 4ZZ 0.00526 0.00714 0.00288 -0.00148 0.01638 28 4XY -0.00164 0.00487 -0.00554 0.01721 -0.00384 29 4XZ 0.00714 0.00735 0.00469 -0.00437 0.01414 30 4YZ -0.00794 -0.00056 0.00202 0.00366 0.01024 31 3 C 1S -0.04028 -0.04991 0.02353 0.00665 -0.02294 32 2S 0.08945 0.07378 -0.01770 -0.02995 0.00617 33 2PX 0.00450 -0.01416 -0.02146 -0.04332 0.03988 34 2PY 0.00265 -0.08103 0.04542 0.00509 0.03067 35 2PZ 0.00915 -0.01738 0.07857 0.00257 0.09504 36 3S 0.32862 0.44477 -0.49033 0.11102 0.73487 37 3PX -0.12341 -0.07620 -0.07362 -0.38715 0.12718 38 3PY -0.27377 -0.60350 0.17116 0.25152 0.31699 39 3PZ -0.15936 -0.08894 0.24999 0.01075 0.13957 40 4XX -0.00185 0.00358 0.00796 0.00786 0.00005 41 4YY -0.00058 -0.00992 0.00211 -0.00974 -0.00790 42 4ZZ -0.00214 -0.00735 -0.00382 0.00239 0.00372 43 4XY 0.00666 0.00361 0.00105 0.01007 0.01020 44 4XZ -0.00459 -0.00694 0.00889 0.00998 -0.00312 45 4YZ 0.00637 0.00292 -0.01308 0.00320 0.01705 46 4 C 1S -0.00761 0.08046 -0.03061 -0.03062 -0.01963 47 2S -0.00958 -0.11331 0.05965 0.04520 0.02718 48 2PX 0.03155 0.03077 0.18315 0.21341 -0.06771 49 2PY 0.04271 0.04452 -0.10159 0.11240 0.29766 50 2PZ 0.05736 -0.08018 -0.07240 -0.17418 0.09876 51 3S 0.28597 -1.09327 0.46090 0.41902 0.30917 52 3PX 0.11195 0.03634 0.65539 0.90903 -0.12966 53 3PY 0.31210 0.26392 -0.35016 0.42673 1.23219 54 3PZ 0.09065 -0.30151 -0.28462 -0.57827 0.55980 55 4XX 0.00197 0.00279 -0.01059 0.00262 0.00999 56 4YY -0.01115 0.01011 0.00452 -0.00963 -0.02613 57 4ZZ 0.00708 0.00626 0.00427 0.00230 0.01560 58 4XY 0.00168 -0.00108 0.01831 -0.01270 -0.00221 59 4XZ 0.00710 0.00466 0.00355 -0.00039 0.00435 60 4YZ -0.00363 0.00446 -0.00032 -0.00022 -0.00745 61 5 H 1S -0.04433 -0.01528 -0.10242 0.03316 -0.09893 62 2S -0.22593 -0.37449 -0.85215 1.16853 -1.01512 63 6 H 1S 0.01079 -0.02745 0.04479 -0.04939 -0.04342 64 2S 0.04635 -0.79419 -0.35081 -1.06335 -0.13060 65 7 H 1S -0.00612 0.02972 -0.11689 0.00438 0.04437 66 2S -0.00801 0.52036 -1.20870 -0.83718 0.82940 67 8 H 1S 0.00871 0.01487 0.03803 0.01554 0.00962 68 2S 0.04482 0.87451 0.29375 1.08765 0.05398 69 9 C 1S 0.07857 -0.02778 -0.02325 0.01691 0.00753 70 2S -0.13844 0.06819 0.03232 -0.01178 -0.00896 71 2PX -0.02535 -0.02083 -0.01235 -0.00762 -0.00597 72 2PY -0.16959 0.05508 0.02523 -0.05782 0.01941 73 2PZ 0.06194 -0.02868 -0.00588 0.00226 0.02053 74 3S -1.16928 0.18308 0.31868 -0.31225 -0.24828 75 3PX 0.11569 -0.13090 0.03143 0.07969 -0.00046 76 3PY -0.48626 0.43239 0.19139 -0.19626 0.16059 77 3PZ 0.18604 -0.04972 0.01901 -0.03322 0.04767 78 4XX 0.00422 -0.00243 -0.00530 0.00693 -0.00192 79 4YY 0.00373 -0.00271 0.00237 0.00110 0.00057 80 4ZZ 0.00739 -0.00429 -0.00239 -0.00074 0.00105 81 4XY 0.00356 -0.00260 -0.00157 -0.00339 0.00280 82 4XZ 0.00803 0.00226 -0.00512 0.00088 0.00006 83 4YZ 0.00753 -0.00264 0.00007 0.00040 0.00446 84 10 H 1S 0.02608 -0.01016 -0.00558 0.00172 -0.00604 85 2S 1.25483 -0.60731 -0.33050 0.33332 0.01462 86 11 C 1S 0.00090 0.01952 0.00858 0.00929 -0.00122 87 2S -0.00356 -0.05238 -0.03164 -0.00187 -0.02421 88 2PX -0.01552 0.02784 0.00491 0.02699 -0.00161 89 2PY 0.12155 0.01421 -0.00972 0.01217 0.03597 90 2PZ -0.00790 0.02097 0.03212 0.03452 -0.00198 91 3S -0.12777 -0.01460 -0.03673 -0.27407 0.19687 92 3PX -0.15010 0.18765 0.12316 0.00155 0.05431 93 3PY 0.27694 0.21773 -0.02432 0.08088 0.18108 94 3PZ -0.16734 0.21607 0.11145 0.01125 0.04826 95 4XX -0.00254 0.00444 -0.00514 -0.00485 0.00653 96 4YY -0.00722 0.00486 0.00600 0.00143 -0.00541 97 4ZZ 0.00269 -0.00128 -0.00106 0.00199 -0.00174 98 4XY -0.00270 -0.00133 0.00293 -0.00141 -0.00090 99 4XZ -0.00252 0.00287 -0.00206 -0.00322 -0.00146 100 4YZ 0.00044 -0.00127 0.00177 0.00140 -0.00331 101 12 H 1S -0.02552 0.01510 0.01347 -0.00187 -0.01191 102 2S 0.04852 0.41883 0.21824 0.24467 0.06669 103 13 H 1S -0.00351 -0.06935 -0.01048 -0.00403 0.04201 104 2S -0.43666 -0.92288 0.43941 0.14610 0.26171 105 14 H 1S -0.04930 0.07612 0.01050 0.00510 -0.04684 106 2S -0.55715 1.10334 0.44372 -0.33041 0.50046 107 15 C 1S 0.05939 0.05254 -0.01775 0.01771 0.00150 108 2S -0.10665 -0.12951 0.05215 -0.02120 -0.01130 109 2PX 0.07647 0.01006 0.01221 -0.02852 -0.11396 110 2PY 0.02965 -0.02763 -0.02777 -0.03947 0.03470 111 2PZ 0.10231 0.04148 0.02354 -0.10393 -0.13824 112 3S -0.78470 -0.28694 0.24130 -0.51728 0.07991 113 3PX 0.40674 0.39001 0.04744 -0.21349 -0.51207 114 3PY 0.07377 -0.05493 -0.14997 -0.15024 0.13799 115 3PZ 0.53602 0.54337 -0.07702 -0.49826 -0.64631 116 4XX 0.00123 -0.00101 0.00187 -0.00262 0.00347 117 4YY 0.00813 0.01351 0.00047 0.00337 -0.00922 118 4ZZ -0.00046 -0.00391 0.00069 0.00004 0.00717 119 4XY -0.00640 0.00112 0.00641 0.00112 0.00099 120 4XZ -0.00297 -0.00031 0.00256 -0.00432 0.00573 121 4YZ -0.00281 -0.00083 0.00195 0.00460 0.00034 122 16 H 1S 0.01964 0.02213 -0.00443 -0.02969 0.01968 123 2S 1.11773 0.83195 -0.12967 -0.43696 -0.86812 124 17 C 1S -0.04718 -0.05082 -0.00306 -0.00859 -0.01014 125 2S 0.06450 0.12120 0.03783 -0.00836 0.02063 126 2PX -0.09097 -0.02653 0.01159 -0.07267 0.05442 127 2PY 0.06370 0.02897 -0.00984 -0.05962 -0.00420 128 2PZ -0.01479 -0.05713 0.03220 0.03435 0.10908 129 3S 0.63882 0.31090 -0.07100 0.46763 0.23047 130 3PX -0.25821 -0.32419 -0.00110 -0.08915 0.28571 131 3PY 0.33229 0.49335 0.06546 -0.38414 -0.05799 132 3PZ -0.32758 -0.50405 -0.00049 0.13307 0.33903 133 4XX -0.00131 -0.00069 -0.00185 0.00356 0.00461 134 4YY -0.00678 -0.00737 0.00826 -0.00960 -0.00494 135 4ZZ -0.00450 -0.00022 -0.00057 0.00628 -0.00093 136 4XY 0.00479 -0.00843 -0.00395 -0.00318 -0.00464 137 4XZ -0.00733 -0.00328 0.00084 0.00658 0.00471 138 4YZ 0.00093 -0.00948 0.00065 -0.00287 0.00170 139 18 H 1S -0.06942 -0.01172 0.01844 0.01576 0.01250 140 2S -0.89641 -0.93882 0.02557 0.21705 0.32132 141 19 O 1S 0.00284 -0.00563 0.01372 -0.00088 0.00169 142 2S -0.01632 0.01230 -0.01247 -0.00007 -0.00912 143 2PX -0.07586 0.02926 -0.10216 -0.03905 0.03112 144 2PY -0.09218 0.08512 -0.12454 -0.04607 0.04167 145 2PZ -0.05941 -0.00674 0.04415 -0.01596 -0.01839 146 3S 0.00982 0.05226 -0.24241 0.02669 -0.01087 147 3PX -0.18659 0.04683 -0.12286 -0.06637 0.01886 148 3PY -0.12075 0.07254 -0.17610 -0.01766 0.00347 149 3PZ -0.12791 -0.00557 0.06028 -0.05624 -0.01596 150 4XX -0.00453 -0.00330 0.00840 0.00452 -0.00705 151 4YY 0.00034 0.00148 0.00612 -0.00484 0.00158 152 4ZZ -0.00253 -0.00108 0.00221 0.00055 -0.00052 153 4XY 0.00104 0.00151 0.00486 -0.00518 0.00247 154 4XZ -0.00583 -0.00354 0.00126 0.00683 -0.01039 155 4YZ -0.00060 -0.00318 0.00707 0.00439 -0.00635 156 20 O 1S 0.01324 -0.01372 0.01475 -0.00404 0.00034 157 2S -0.00717 0.00899 -0.02772 0.00472 -0.00447 158 2PX -0.12419 0.03172 -0.01687 0.02012 -0.03201 159 2PY 0.14598 -0.07072 0.04678 -0.02274 0.00187 160 2PZ -0.05164 0.02328 0.12128 -0.04986 0.02730 161 3S -0.24205 0.22781 -0.18986 0.05559 0.02813 162 3PX -0.20021 0.05154 -0.00753 0.00358 -0.02385 163 3PY 0.30447 -0.16778 0.05608 0.01852 -0.00767 164 3PZ -0.07638 0.01431 0.18466 -0.04900 0.01547 165 4XX 0.00625 -0.00724 0.00072 -0.00645 0.00159 166 4YY 0.01187 -0.00548 0.00769 -0.00363 0.00473 167 4ZZ 0.00016 -0.00996 -0.00098 0.00282 -0.00834 168 4XY -0.00047 -0.00152 -0.00397 0.00283 -0.00813 169 4XZ -0.00793 0.00654 -0.00526 -0.00385 0.00358 170 4YZ 0.00110 0.00214 0.00558 0.00224 -0.00005 171 21 C 1S -0.04963 0.02660 0.01254 -0.01540 0.00600 172 2S 0.08535 -0.04539 0.01357 0.03154 -0.00268 173 2PX -0.03036 0.01756 -0.07244 -0.02433 -0.02061 174 2PY 0.11413 -0.01245 0.06467 -0.10748 0.10625 175 2PZ -0.11329 0.06668 -0.31075 0.05003 0.02393 176 3S 0.61356 -0.33373 -0.51133 0.27583 -0.14588 177 3PX -0.14278 0.07049 0.05921 -0.08542 0.00083 178 3PY 0.26469 -0.15498 0.18509 -0.12122 0.00103 179 3PZ -0.36474 0.15362 -0.86834 0.17573 -0.06625 180 4XX 0.00476 -0.00104 -0.00790 0.00139 -0.00142 181 4YY -0.01558 0.00491 -0.00258 0.00375 -0.00140 182 4ZZ 0.00942 -0.00140 0.01553 -0.00446 0.00539 183 4XY 0.00322 0.00144 -0.00052 -0.00886 0.00724 184 4XZ -0.00789 0.00876 -0.00655 -0.00465 0.00660 185 4YZ -0.00875 0.00248 -0.01063 -0.00154 -0.00120 186 22 H 1S 0.01892 -0.00930 -0.01841 0.01302 -0.01319 187 2S -0.34422 0.17907 -0.24094 0.06454 0.06064 188 23 H 1S 0.04487 -0.01189 0.11068 -0.02025 0.01456 189 2S 0.21940 -0.04004 1.41615 -0.46795 0.17698 61 62 63 64 65 V V V V V Eigenvalues -- 0.25400 0.28656 0.33223 0.33924 0.38097 1 1 C 1S -0.04221 0.01013 -0.00117 0.01380 -0.00036 2 2S 0.02541 -0.02149 -0.00977 -0.01409 0.00193 3 2PX 0.01802 0.13202 0.01326 -0.01782 0.02212 4 2PY 0.18461 -0.23302 -0.01817 -0.07826 -0.00638 5 2PZ 0.00322 0.12711 -0.00104 0.01654 0.06067 6 3S 0.99411 -0.04645 0.11057 -0.56717 0.07500 7 3PX 0.00846 0.46564 0.03801 -0.32402 0.08780 8 3PY 1.05807 -0.97249 -0.04737 -0.22434 0.06593 9 3PZ -0.38441 0.43131 -0.06214 -0.02765 0.10333 10 4XX 0.00787 0.00213 0.00656 -0.00614 0.00080 11 4YY -0.00475 -0.00647 -0.00455 0.02230 0.00049 12 4ZZ -0.01102 0.00591 -0.00387 -0.01545 0.00119 13 4XY 0.01079 -0.00036 -0.00099 0.01130 0.00560 14 4XZ -0.00727 0.00969 0.00271 -0.00857 -0.00666 15 4YZ 0.02761 -0.00622 0.00224 -0.00606 0.00448 16 2 C 1S 0.05158 -0.04814 -0.00968 0.05659 -0.00170 17 2S -0.05031 0.05754 0.01693 -0.06135 -0.03583 18 2PX -0.00455 -0.03248 -0.09187 0.16767 -0.03775 19 2PY 0.22792 -0.04537 0.05191 0.04030 0.00071 20 2PZ -0.14352 0.13988 0.00953 0.20343 -0.02304 21 3S -1.11839 1.17559 0.28528 -1.89389 0.17068 22 3PX 0.08493 0.06453 -0.11364 1.34268 -0.07859 23 3PY 1.12155 -0.07354 0.11736 0.30007 -0.05135 24 3PZ -0.47296 0.63169 -0.08008 1.46916 -0.06046 25 4XX 0.00117 -0.00056 0.00694 0.01392 0.00543 26 4YY -0.00030 0.00369 -0.00236 -0.01349 -0.00767 27 4ZZ 0.00547 -0.00937 -0.00298 0.00391 -0.00336 28 4XY 0.00029 0.01661 0.00380 0.00486 -0.01216 29 4XZ 0.00200 -0.00262 0.00135 0.00671 -0.00497 30 4YZ -0.00057 0.02765 -0.00142 0.01077 0.00757 31 3 C 1S 0.03397 0.05402 0.01059 0.04393 -0.00585 32 2S -0.05853 -0.06584 -0.01192 -0.05731 0.05868 33 2PX -0.11333 -0.02315 0.06896 0.11425 -0.00315 34 2PY -0.12472 -0.00562 -0.02019 -0.20581 0.06621 35 2PZ -0.22143 -0.11019 -0.04851 0.10282 -0.05961 36 3S -0.48034 -1.37322 -0.11472 -1.43920 0.13401 37 3PX -0.65129 -0.04155 -0.09233 0.63213 -0.15336 38 3PY -0.53594 0.09317 0.10865 -1.37675 0.20456 39 3PZ -1.08498 -0.43247 -0.19040 0.76700 -0.24626 40 4XX 0.00121 0.01270 0.00137 -0.00057 -0.00272 41 4YY -0.00665 -0.02708 0.00299 0.01204 0.00242 42 4ZZ 0.00548 0.01914 0.00419 -0.01042 0.00684 43 4XY 0.00825 -0.00668 0.00039 -0.00805 0.00150 44 4XZ 0.00119 0.01890 0.00443 -0.00729 0.00732 45 4YZ 0.01210 -0.00778 0.00224 -0.00642 0.00475 46 4 C 1S -0.06298 -0.01085 -0.00506 0.00993 -0.00501 47 2S 0.04233 0.03520 0.01827 -0.00241 0.01406 48 2PX -0.04078 -0.20120 -0.03703 0.06291 -0.03633 49 2PY 0.11910 -0.05093 -0.01384 0.08040 0.06025 50 2PZ -0.10594 -0.19862 -0.05816 0.03805 -0.03904 51 3S 1.41180 -0.02371 0.06481 -0.52890 0.10574 52 3PX -0.43756 -0.75039 -0.12708 0.10338 -0.10441 53 3PY 0.54027 -0.27268 -0.06395 0.34134 0.05250 54 3PZ -0.77434 -0.80640 -0.12378 0.07445 -0.12605 55 4XX 0.00913 -0.00444 -0.00204 -0.00517 -0.00061 56 4YY -0.00159 0.00324 0.00344 0.00147 0.00016 57 4ZZ -0.01908 0.00068 -0.00009 0.00385 -0.00127 58 4XY 0.00020 0.00884 0.00004 0.00139 -0.00751 59 4XZ -0.02333 -0.00966 -0.00018 0.00364 0.00226 60 4YZ -0.00533 0.01479 -0.00169 0.02456 0.00034 61 5 H 1S 0.03021 0.01440 0.02381 -0.04788 -0.01470 62 2S -0.26941 -0.52948 -0.03286 0.25860 -0.20364 63 6 H 1S 0.03503 -0.01320 0.00506 -0.03483 0.01510 64 2S -0.20273 0.16239 0.06255 -0.02228 -0.08951 65 7 H 1S 0.06784 -0.00903 0.00232 -0.01598 0.02959 66 2S 0.19626 0.45350 0.11405 0.08231 0.19035 67 8 H 1S 0.08574 -0.00561 0.00426 -0.05315 -0.00537 68 2S 0.31042 -0.03585 -0.00988 0.22488 0.08380 69 9 C 1S -0.00908 0.01842 0.00583 -0.01470 -0.11431 70 2S 0.01076 -0.04285 0.04860 0.00716 0.10545 71 2PX -0.01302 -0.03259 0.19096 0.02734 0.10139 72 2PY 0.04750 -0.01514 0.12852 -0.00870 -0.22214 73 2PZ -0.02591 0.03572 0.22859 0.05433 0.17568 74 3S 0.18112 -0.21250 -1.19913 0.33332 3.03474 75 3PX -0.11047 -0.04543 0.88668 0.11558 0.76182 76 3PY 0.07134 -0.16445 1.39598 -0.24485 -2.63919 77 3PZ -0.05904 -0.04838 1.02992 0.03622 -0.00040 78 4XX -0.00185 -0.00192 -0.00442 0.00005 0.00521 79 4YY -0.00070 0.00072 0.01873 -0.00169 -0.03039 80 4ZZ -0.00055 0.00197 0.00083 0.00327 0.01439 81 4XY -0.00208 0.00476 0.01161 -0.00159 0.00303 82 4XZ 0.00053 0.00262 -0.01153 -0.00255 -0.00986 83 4YZ 0.00219 -0.00058 0.01061 -0.00053 -0.01012 84 10 H 1S -0.00195 0.01412 -0.01492 -0.01774 -0.11587 85 2S -0.28221 0.33286 -0.24941 0.13747 1.23502 86 11 C 1S -0.00598 -0.01720 -0.00588 0.00920 0.11245 87 2S -0.00914 0.01944 -0.01996 -0.01137 -0.12204 88 2PX -0.00339 0.00912 -0.13648 -0.01027 -0.20536 89 2PY -0.01056 -0.02096 0.25300 -0.01252 -0.09001 90 2PZ -0.01824 -0.00931 -0.08615 -0.00879 -0.25061 91 3S 0.12606 0.17334 1.11390 -0.27541 -2.99999 92 3PX 0.05306 0.04333 -0.58698 -0.17903 -1.19500 93 3PY -0.09112 -0.14042 1.90740 -0.14021 -1.89767 94 3PZ 0.04743 -0.01871 0.03426 -0.17066 -1.54715 95 4XX -0.00080 -0.00069 0.00673 0.00039 -0.01060 96 4YY -0.00181 -0.00586 -0.02061 -0.00142 0.02073 97 4ZZ 0.00010 0.00284 0.00241 -0.00096 -0.00228 98 4XY 0.00144 -0.00096 -0.00466 0.00007 -0.00325 99 4XZ -0.00117 -0.00364 0.01632 0.00311 0.00772 100 4YZ -0.00389 0.00033 -0.00550 0.00030 0.01307 101 12 H 1S -0.00217 -0.02510 0.02593 0.00367 0.10683 102 2S -0.06959 -0.17518 0.26193 -0.13778 -1.33106 103 13 H 1S 0.00941 -0.09950 0.01728 -0.00592 0.01268 104 2S -0.81419 0.19579 0.01457 -0.48962 0.07501 105 14 H 1S -0.01749 0.08768 -0.00675 -0.02656 -0.00972 106 2S -0.61383 -0.31989 -0.23306 -0.49852 0.13431 107 15 C 1S 0.01228 0.04619 0.00518 -0.05692 0.01728 108 2S -0.00770 -0.03551 -0.02793 0.02957 0.03231 109 2PX 0.04912 -0.06969 -0.07971 0.06933 0.02972 110 2PY 0.07080 -0.22737 0.01265 -0.03949 -0.01611 111 2PZ 0.03662 -0.02652 0.07901 0.07481 -0.04324 112 3S -0.54170 -1.21306 -0.29629 2.12521 -0.50998 113 3PX 0.16151 -0.31754 -0.16700 0.52613 -0.12851 114 3PY 0.24449 -1.31021 -0.09020 -1.09472 0.21987 115 3PZ 0.22198 -0.14345 -0.03944 0.62051 -0.08561 116 4XX -0.00643 -0.00448 0.00992 0.00126 -0.00005 117 4YY 0.01514 0.02455 -0.00958 -0.01779 0.01474 118 4ZZ -0.00721 -0.01326 -0.00914 0.00759 -0.00061 119 4XY 0.00232 0.01263 0.00085 0.02418 -0.00351 120 4XZ -0.00921 -0.00796 -0.00982 0.00533 0.00898 121 4YZ 0.01135 0.01686 0.00040 0.02749 -0.00299 122 16 H 1S -0.04643 -0.05401 -0.05283 0.09717 0.02184 123 2S 0.40998 -0.12995 -0.03949 0.22365 0.01356 124 17 C 1S 0.00450 -0.05600 0.00191 -0.06110 -0.00579 125 2S 0.01064 0.05910 0.00518 0.02687 0.02620 126 2PX 0.04427 -0.03659 0.07627 0.09835 -0.02763 127 2PY -0.15754 -0.22900 0.01593 -0.01184 -0.02839 128 2PZ 0.09788 -0.07522 -0.04622 0.11074 -0.00598 129 3S -0.35864 1.42927 -0.06590 2.32892 -0.07238 130 3PX 0.24224 -0.21296 -0.01586 1.20882 -0.04615 131 3PY -0.63919 -1.17392 -0.28619 0.33769 -0.03011 132 3PZ 0.52368 -0.45493 -0.18189 1.27963 -0.11241 133 4XX 0.00495 -0.00211 -0.00876 -0.02035 0.00225 134 4YY 0.00425 -0.01787 0.00365 0.02861 -0.00679 135 4ZZ -0.00761 0.01430 0.00633 -0.01564 0.00646 136 4XY 0.01350 -0.01298 0.00306 -0.00566 -0.00019 137 4XZ -0.00303 0.00535 0.00724 -0.02040 0.00267 138 4YZ 0.01217 -0.01359 -0.00041 -0.01224 0.00534 139 18 H 1S -0.04705 0.04852 0.04003 0.08216 -0.03819 140 2S 0.96079 0.21426 0.09886 0.27437 -0.06966 141 19 O 1S 0.00500 0.00674 -0.02909 -0.00266 -0.03785 142 2S -0.01403 -0.02262 0.05667 -0.00685 0.02864 143 2PX 0.03062 0.06267 -0.20889 -0.00893 -0.13978 144 2PY 0.00586 0.01432 0.01549 0.01752 0.09359 145 2PZ 0.00468 0.02852 -0.19196 -0.01797 -0.12523 146 3S -0.06838 -0.05313 0.39631 0.10330 0.84749 147 3PX 0.05303 0.09428 -0.51065 -0.03123 -0.20174 148 3PY -0.01949 -0.01543 0.04484 0.04747 0.42334 149 3PZ 0.04693 0.06600 -0.45376 -0.02844 -0.07045 150 4XX 0.00014 -0.00293 -0.00608 -0.00178 -0.01648 151 4YY -0.00131 0.00012 -0.00249 -0.00357 -0.01593 152 4ZZ -0.00114 -0.00159 -0.01020 -0.00369 -0.00917 153 4XY 0.00442 0.00326 -0.01472 0.00016 0.02707 154 4XZ -0.00642 -0.00530 -0.00611 0.00211 0.01778 155 4YZ -0.00162 -0.00354 -0.01505 -0.00007 0.02340 156 20 O 1S -0.00003 -0.00334 0.02899 0.00950 0.03646 157 2S -0.00093 0.01159 -0.06127 -0.03750 -0.02779 158 2PX -0.01700 -0.05259 0.20777 0.07362 0.14375 159 2PY 0.02134 0.02767 -0.12283 -0.03474 -0.04018 160 2PZ 0.00254 -0.00003 0.14759 -0.00225 0.12812 161 3S 0.00139 0.03741 -0.36291 -0.08092 -0.81928 162 3PX -0.03835 -0.08294 0.48363 0.08593 0.26459 163 3PY 0.01421 0.04375 -0.30934 -0.00171 0.24446 164 3PZ 0.00321 -0.03757 0.32650 0.04963 0.28949 165 4XX 0.00151 0.00477 0.00172 0.00107 0.02855 166 4YY -0.00348 0.00384 0.01858 -0.01093 -0.01683 167 4ZZ 0.00127 -0.00520 -0.00453 -0.00278 0.02543 168 4XY -0.00116 -0.00196 -0.01187 0.00021 0.02600 169 4XZ -0.00011 0.00310 -0.00321 -0.00507 0.00016 170 4YZ 0.00052 -0.00190 -0.00681 0.00163 0.00463 171 21 C 1S 0.00807 0.00429 -0.00209 0.00259 0.00161 172 2S -0.03062 -0.00461 -0.00227 -0.01945 -0.00089 173 2PX 0.01497 -0.00405 0.00050 -0.00252 -0.03858 174 2PY 0.04500 0.07918 -0.05639 -0.05300 -0.31671 175 2PZ -0.05695 0.00449 -0.01894 0.00637 -0.11890 176 3S -0.12527 -0.08582 0.03426 0.01489 -0.02838 177 3PX 0.03578 0.03847 -0.12346 0.00929 0.06355 178 3PY 0.10994 0.12062 -0.77956 -0.03494 0.35012 179 3PZ -0.13447 -0.01390 -0.24109 0.01942 0.08981 180 4XX -0.00506 -0.00087 -0.00250 -0.00264 -0.00217 181 4YY -0.00395 -0.00197 0.00420 0.00476 0.00842 182 4ZZ 0.00443 0.00404 -0.00407 -0.00259 -0.00553 183 4XY 0.00267 0.00524 -0.00757 -0.00154 -0.01193 184 4XZ 0.00039 0.00377 -0.00464 -0.00030 -0.00415 185 4YZ -0.00103 0.00148 -0.00437 -0.00181 -0.00816 186 22 H 1S -0.00958 -0.01019 0.00369 -0.00938 -0.00422 187 2S -0.05484 0.00140 0.01205 0.01465 -0.01501 188 23 H 1S 0.02687 0.01162 -0.00309 -0.00083 0.00151 189 2S 0.30683 0.12771 -0.02670 -0.06778 0.05990 66 67 68 69 70 V V V V V Eigenvalues -- 0.44049 0.46408 0.48731 0.50846 0.51198 1 1 C 1S -0.06033 -0.01226 -0.00416 -0.00694 -0.01778 2 2S -0.03897 -0.04731 0.06004 -0.04423 0.05301 3 2PX 0.03312 -0.12704 -0.00987 0.15514 -0.03158 4 2PY 0.10377 -0.02499 -0.31046 -0.16032 -0.10362 5 2PZ -0.05324 0.17840 -0.09363 0.10121 -0.00969 6 3S 2.00922 0.09430 -0.09722 0.28913 0.03063 7 3PX -0.67246 0.15598 -0.16135 -0.41655 -0.21466 8 3PY 0.38313 -0.12121 0.22734 -0.64445 -1.35079 9 3PZ -1.76976 -0.20107 -0.08740 -0.20587 -0.04345 10 4XX 0.02218 -0.00132 -0.00692 0.01877 0.00911 11 4YY -0.00399 -0.02191 0.04140 -0.01357 -0.01654 12 4ZZ -0.02673 -0.00291 -0.02545 -0.00414 0.00208 13 4XY -0.00755 -0.01021 0.02593 0.01742 0.00727 14 4XZ -0.00975 -0.02676 -0.00235 0.02205 -0.02216 15 4YZ 0.00852 0.01259 0.04205 -0.01043 -0.02140 16 2 C 1S 0.08082 0.01188 0.01053 0.02634 0.03318 17 2S -0.04016 -0.13810 0.05829 -0.08469 0.06491 18 2PX -0.01126 -0.05163 -0.23262 0.16508 -0.10803 19 2PY 0.16312 0.07826 0.13793 -0.04525 0.00214 20 2PZ -0.13109 -0.01267 -0.17568 0.06131 0.19890 21 3S -2.55795 -0.13286 -0.33619 -1.38999 -1.96879 22 3PX 0.54572 0.20170 0.72872 0.79348 1.70918 23 3PY 2.01219 -0.06958 -0.01956 0.24802 -0.07539 24 3PZ -0.02515 0.34427 0.58176 1.15675 1.78570 25 4XX 0.00621 0.00117 0.02337 0.01183 0.01764 26 4YY -0.00949 -0.00568 -0.03479 -0.00840 -0.00651 27 4ZZ -0.00110 -0.01360 0.00783 -0.00777 -0.00967 28 4XY 0.02154 -0.00924 0.01529 -0.00276 -0.00387 29 4XZ -0.00406 -0.01317 0.02916 -0.01412 0.02742 30 4YZ 0.00579 0.02272 0.01377 0.01941 -0.01448 31 3 C 1S -0.07826 0.00020 -0.01036 -0.02613 -0.03524 32 2S 0.06487 -0.04456 0.09314 -0.11693 0.06766 33 2PX 0.18644 -0.03175 -0.19192 0.06231 -0.03599 34 2PY 0.04429 -0.01455 0.13982 0.00344 0.10975 35 2PZ 0.19640 0.00806 -0.16900 -0.11445 -0.06715 36 3S 2.48761 0.18146 0.41985 1.43993 2.23756 37 3PX 0.54890 -0.13760 0.31669 -0.77330 -1.22009 38 3PY 1.67604 0.14789 0.00356 1.18476 1.92281 39 3PZ 1.12952 -0.02720 0.38720 -0.82889 -1.61225 40 4XX 0.00421 0.00660 -0.00331 -0.00504 -0.00555 41 4YY -0.00611 0.00743 0.02363 -0.00397 0.00000 42 4ZZ 0.01613 -0.01228 -0.01628 -0.00875 0.02681 43 4XY 0.00290 0.00466 -0.02593 0.01168 0.00833 44 4XZ 0.01422 -0.00777 -0.00934 -0.01854 0.01953 45 4YZ 0.00121 -0.00296 -0.02542 0.01189 0.01429 46 4 C 1S 0.06140 -0.00054 0.00927 0.01230 0.00921 47 2S 0.02446 -0.07782 0.04745 -0.06956 0.01915 48 2PX 0.05736 -0.09891 0.11757 0.11193 -0.10104 49 2PY -0.01379 -0.11021 0.25817 -0.11324 -0.22647 50 2PZ 0.06715 0.12177 0.16527 -0.02744 -0.28081 51 3S -2.00789 0.10557 -0.40283 -0.06312 -0.00656 52 3PX 0.86947 0.16709 -0.08374 -0.34364 -0.26462 53 3PY -0.93993 -0.05120 -0.43848 -0.66587 -0.95275 54 3PZ 1.53921 -0.19190 -0.08815 -0.40722 -0.55232 55 4XX -0.00384 -0.00973 -0.01555 0.00457 0.00431 56 4YY -0.00713 -0.00818 0.05497 0.00152 -0.00318 57 4ZZ 0.01612 -0.00367 -0.02663 -0.01253 0.00243 58 4XY -0.00310 0.01777 0.00866 -0.03243 -0.01057 59 4XZ 0.02775 -0.00912 -0.00882 0.00265 0.00863 60 4YZ -0.01392 -0.01345 0.02679 -0.00005 -0.00141 61 5 H 1S 0.05252 -0.05693 -0.03920 0.11080 -0.05708 62 2S 0.21299 -0.10698 0.17875 0.13352 0.07038 63 6 H 1S 0.07446 0.11628 -0.01377 -0.08886 0.08031 64 2S 0.22259 -0.06138 0.09056 0.01425 0.05353 65 7 H 1S -0.08068 -0.07703 -0.02984 0.12647 0.04858 66 2S -0.28478 -0.11013 0.02688 -0.02479 -0.14249 67 8 H 1S -0.04873 0.09298 -0.04708 -0.07913 -0.02822 68 2S -0.25276 -0.04653 0.01432 -0.04038 -0.03763 69 9 C 1S -0.00153 -0.00441 0.01609 -0.02048 0.01023 70 2S 0.02590 -0.25322 -0.07212 -0.06527 0.01700 71 2PX 0.04451 0.05731 -0.17253 0.18607 -0.26602 72 2PY -0.02438 0.21896 -0.05153 0.10290 -0.08267 73 2PZ -0.06223 0.28437 0.04276 0.12926 -0.16201 74 3S 0.06737 0.15108 -0.28430 -0.04293 0.03952 75 3PX -0.14304 -0.04491 0.11349 -0.25584 0.25342 76 3PY 0.07579 -0.34450 0.27626 -0.18212 0.08196 77 3PZ 0.09556 -0.43994 -0.12485 -0.15175 0.03553 78 4XX -0.00038 0.00524 -0.01351 -0.01201 0.00225 79 4YY 0.00750 -0.05630 0.00113 -0.01131 -0.00252 80 4ZZ -0.00277 0.00915 0.00325 -0.01766 0.02210 81 4XY -0.00882 0.00230 0.00989 -0.01027 0.00582 82 4XZ 0.00450 -0.02940 0.00436 -0.02508 0.01874 83 4YZ -0.00294 -0.03351 0.00440 0.00018 -0.00653 84 10 H 1S 0.02839 -0.13246 -0.01802 -0.09765 0.03034 85 2S -0.12485 0.07147 -0.01008 0.09413 -0.04309 86 11 C 1S -0.00141 -0.00495 -0.00959 -0.03159 0.01393 87 2S 0.09639 -0.30877 -0.00995 0.01037 0.08459 88 2PX 0.02543 0.09786 -0.08515 0.19221 -0.06702 89 2PY -0.01043 -0.32889 0.04382 -0.23400 0.01084 90 2PZ 0.00951 0.12931 0.13731 0.09698 0.03031 91 3S -0.09172 0.12094 0.27164 -0.01734 -0.11905 92 3PX -0.00306 -0.13195 0.20258 -0.09400 0.05104 93 3PY 0.00969 0.35268 0.11597 0.34620 -0.14984 94 3PZ 0.00278 -0.17110 0.06945 0.02924 -0.00758 95 4XX 0.00027 0.00001 -0.00912 -0.00964 -0.00187 96 4YY 0.01364 -0.07718 0.00512 -0.01510 0.02661 97 4ZZ 0.00246 0.00763 -0.00203 -0.01569 0.00641 98 4XY 0.00674 -0.00177 -0.00857 0.02154 -0.01270 99 4XZ 0.00922 -0.03775 -0.00441 -0.01892 0.00828 100 4YZ 0.00756 -0.02430 -0.00545 0.00656 0.00590 101 12 H 1S 0.03789 -0.16839 -0.05509 -0.12026 0.10017 102 2S -0.00109 0.03656 0.20643 0.14929 -0.05123 103 13 H 1S -0.07709 0.02923 -0.01826 0.02181 0.03007 104 2S 0.81235 0.02788 0.04585 0.13619 0.30959 105 14 H 1S 0.09189 0.04611 -0.00679 -0.00722 0.00801 106 2S -0.76768 -0.01260 -0.17828 -0.24256 -0.21798 107 15 C 1S 0.08833 0.00292 0.00741 0.02210 0.03321 108 2S -0.06635 -0.13357 0.10417 -0.26634 0.14310 109 2PX -0.06860 -0.14954 0.02748 -0.07556 0.00757 110 2PY -0.12464 -0.06325 -0.27562 0.06676 0.32791 111 2PZ -0.16940 0.09046 0.06596 -0.09764 -0.01487 112 3S -3.11111 0.04831 -0.38310 -0.95817 -2.16651 113 3PX -1.39163 -0.00767 -0.24026 -0.61840 -1.07993 114 3PY -1.36419 0.25846 0.47003 1.40913 2.29053 115 3PZ -1.73626 -0.22114 -0.32772 -0.65749 -1.10091 116 4XX -0.00153 0.00659 -0.00098 0.00422 0.00406 117 4YY -0.01061 -0.02805 0.00022 -0.05074 0.00475 118 4ZZ 0.00326 -0.00488 0.00907 -0.01160 0.00932 119 4XY 0.00829 -0.00169 -0.02735 -0.00798 -0.00333 120 4XZ 0.00016 -0.00889 0.00269 -0.01839 0.00996 121 4YZ 0.01335 -0.00101 -0.03205 -0.00434 -0.00335 122 16 H 1S 0.05483 -0.02582 0.00835 -0.01875 0.03611 123 2S -1.00647 -0.13232 -0.11433 -0.34597 -0.39655 124 17 C 1S -0.08828 -0.00415 -0.01584 -0.02184 -0.02642 125 2S 0.02181 -0.13860 0.11417 -0.27766 0.14998 126 2PX 0.01376 -0.07836 0.16014 0.08549 0.16448 127 2PY -0.18633 0.06987 0.15563 0.14776 0.10110 128 2PZ 0.01824 0.15146 0.25506 0.02662 0.13486 129 3S 3.19675 0.42173 0.50618 1.40309 1.45771 130 3PX 0.31178 0.19147 0.04104 1.02877 1.78065 131 3PY -2.52357 0.07494 -0.40648 0.23607 0.59505 132 3PZ 0.64446 0.04643 -0.00597 1.11646 1.82421 133 4XX 0.00623 0.00642 0.01083 -0.00197 -0.02071 134 4YY -0.01402 -0.02238 -0.03143 -0.03643 0.03961 135 4ZZ 0.00786 -0.00503 0.02859 -0.01296 0.02049 136 4XY 0.00278 -0.00783 0.00544 -0.00776 0.02137 137 4XZ 0.00369 -0.01393 0.02401 -0.02866 0.02067 138 4YZ -0.00474 -0.00055 0.00114 -0.00342 0.01479 139 18 H 1S -0.03916 -0.05101 -0.01083 -0.09961 0.00304 140 2S 0.98024 -0.05095 0.17146 0.17519 0.46874 141 19 O 1S -0.00155 0.01432 0.00139 0.00614 -0.00089 142 2S 0.02860 0.00639 -0.03189 -0.19039 0.11162 143 2PX -0.01307 0.08972 -0.00926 -0.01104 0.00063 144 2PY -0.04212 0.01793 0.01436 -0.20311 0.05206 145 2PZ 0.01279 0.07797 0.02386 -0.01905 0.04741 146 3S -0.01314 -0.37083 0.07311 0.70218 -0.35253 147 3PX 0.01230 -0.06770 0.00577 0.03270 0.00909 148 3PY 0.00785 -0.25919 -0.00561 0.18868 -0.08001 149 3PZ -0.01418 -0.07584 0.06972 0.07195 -0.01254 150 4XX 0.00858 0.03444 -0.00335 -0.03885 0.03068 151 4YY 0.00959 -0.02526 -0.00462 -0.01181 0.01660 152 4ZZ 0.00944 0.01789 -0.01715 -0.04699 0.03054 153 4XY -0.00759 -0.03200 0.00891 -0.00222 -0.01050 154 4XZ 0.01093 -0.02417 0.00473 0.05622 -0.01326 155 4YZ 0.00221 -0.04291 0.00830 0.01686 -0.01045 156 20 O 1S 0.00113 0.01232 -0.00589 0.00325 -0.00409 157 2S -0.01352 0.01225 -0.06241 -0.18683 0.04859 158 2PX 0.03646 0.06846 0.00388 0.03186 -0.00727 159 2PY 0.00217 -0.07964 -0.05938 0.11837 -0.08817 160 2PZ -0.03399 0.03037 -0.06905 0.04357 -0.09889 161 3S -0.01868 -0.37058 0.23717 0.64612 -0.22375 162 3PX 0.01888 -0.04561 -0.10110 -0.07238 -0.00445 163 3PY 0.00304 0.28595 -0.06387 -0.16026 0.07464 164 3PZ -0.03582 0.09935 0.01033 -0.09425 0.05336 165 4XX -0.00350 0.04547 -0.02196 -0.04943 0.00843 166 4YY -0.00881 -0.05631 -0.01847 -0.01223 -0.00482 167 4ZZ 0.00062 0.03444 -0.03540 -0.05552 0.00027 168 4XY 0.00548 0.01613 -0.00484 -0.01253 -0.00154 169 4XZ -0.00359 -0.00790 -0.02030 0.03180 -0.04184 170 4YZ 0.00298 -0.01373 0.00672 0.01435 -0.00257 171 21 C 1S -0.00166 0.00380 0.00453 -0.01827 0.01006 172 2S -0.01726 -0.29676 0.02173 0.22669 -0.09827 173 2PX 0.04886 0.34858 -0.13369 -0.41769 0.17724 174 2PY -0.04384 -0.10784 -0.02332 0.05026 0.00705 175 2PZ -0.03147 0.24168 -0.00927 -0.28717 0.13907 176 3S 0.05432 0.77149 -0.12768 -0.46083 0.16776 177 3PX -0.12038 -0.71679 0.36496 0.81059 -0.31227 178 3PY 0.04992 0.26596 0.01139 -0.10679 0.00930 179 3PZ 0.05570 -0.56027 0.01587 0.53460 -0.24912 180 4XX 0.00427 -0.01795 -0.01461 -0.00969 -0.00220 181 4YY 0.00029 0.02504 0.00620 -0.01526 0.01316 182 4ZZ -0.00947 -0.00023 0.01086 -0.01058 0.00553 183 4XY -0.00035 0.00883 -0.00643 -0.01057 0.00157 184 4XZ -0.00631 -0.01185 0.01385 0.00901 -0.00190 185 4YZ -0.00040 0.01056 -0.01034 -0.01129 -0.00387 186 22 H 1S 0.03377 0.03405 -0.09010 -0.12723 0.03221 187 2S 0.02341 -0.00016 -0.06441 -0.07778 0.03984 188 23 H 1S -0.01968 0.06992 0.03407 -0.10221 0.06261 189 2S -0.03250 0.02795 0.01789 -0.02118 0.01124 71 72 73 74 75 V V V V V Eigenvalues -- 0.53368 0.53551 0.54413 0.54789 0.57554 1 1 C 1S 0.00558 -0.00045 -0.00605 -0.00196 0.00368 2 2S -0.12679 -0.02248 0.10363 0.12909 -0.10228 3 2PX -0.15769 0.10019 -0.25794 0.01000 0.01831 4 2PY -0.14564 0.04804 0.13615 0.03637 -0.00894 5 2PZ 0.29537 0.09469 -0.24400 -0.23315 0.13735 6 3S 0.14825 0.01298 -0.34294 0.07085 0.32810 7 3PX 0.31085 0.02383 0.29944 0.03171 -0.24593 8 3PY -0.17281 -0.05436 -0.06345 -0.13368 -0.22118 9 3PZ -0.29653 -0.00433 0.26830 0.27489 -0.39254 10 4XX -0.01688 0.00801 -0.01910 -0.02763 0.00938 11 4YY -0.00380 -0.01723 -0.00612 0.05161 -0.01745 12 4ZZ 0.00507 0.00450 0.02121 0.00985 0.00002 13 4XY -0.01005 -0.00599 -0.00832 0.01250 -0.00415 14 4XZ -0.05634 -0.00205 -0.02913 0.01164 0.00501 15 4YZ 0.00074 -0.00750 0.00996 -0.01010 -0.00754 16 2 C 1S 0.00797 -0.01074 0.00578 0.00920 0.01052 17 2S 0.10061 0.03002 0.00579 0.04974 -0.06580 18 2PX 0.12363 -0.14501 -0.21848 0.13553 0.21910 19 2PY -0.10781 0.02833 0.14920 -0.14329 -0.04359 20 2PZ -0.08669 0.05679 0.06453 0.05777 0.08594 21 3S -0.68351 0.30770 0.43787 -0.20772 -0.98069 22 3PX -0.06928 0.08594 0.09014 -0.05916 0.08218 23 3PY 0.12630 -0.05058 -0.33604 0.04222 0.34238 24 3PZ 0.85289 -0.22338 -0.28738 0.04303 0.39604 25 4XX 0.02422 -0.00487 -0.00394 -0.00002 -0.00543 26 4YY -0.01706 0.02032 0.02737 -0.01904 -0.00423 27 4ZZ 0.00836 -0.01861 -0.00848 0.03594 -0.01529 28 4XY -0.00946 0.01039 -0.01582 -0.01331 0.01100 29 4XZ 0.00308 0.00344 0.02320 0.02091 -0.02402 30 4YZ 0.03870 0.00578 -0.02945 -0.03130 0.01578 31 3 C 1S 0.00994 -0.01073 0.00176 0.00812 -0.01620 32 2S 0.03614 -0.13743 0.07665 0.11138 0.18910 33 2PX -0.07604 -0.00103 -0.09119 -0.06525 -0.40083 34 2PY 0.09612 -0.03108 -0.05351 -0.01638 0.06447 35 2PZ -0.07248 0.07177 0.19149 0.01275 -0.02803 36 3S 0.02754 -0.19179 -0.12009 0.23751 0.77807 37 3PX -0.17923 -0.04957 0.10714 0.04702 0.26223 38 3PY -0.16133 -0.18644 0.10763 0.37255 0.63559 39 3PZ -0.11788 -0.09304 -0.00102 -0.14017 -0.08515 40 4XX 0.01261 0.00449 0.01572 -0.00137 -0.00319 41 4YY 0.00866 -0.01982 -0.00478 -0.00692 0.02402 42 4ZZ -0.00370 -0.02990 0.01450 0.04648 0.00973 43 4XY -0.00281 0.01702 -0.00283 -0.02555 -0.00811 44 4XZ -0.00034 -0.04625 0.02067 0.04769 0.03024 45 4YZ -0.00962 0.01135 -0.00011 -0.00948 0.03505 46 4 C 1S -0.00392 0.00879 0.00718 -0.00525 -0.00255 47 2S -0.02245 -0.15734 0.00198 0.17566 0.03094 48 2PX -0.10952 0.06214 -0.25571 -0.19033 -0.06908 49 2PY -0.01145 -0.09642 0.00309 0.23585 -0.05502 50 2PZ 0.04659 0.21203 -0.06750 -0.28090 -0.04895 51 3S 0.07134 0.19648 0.00432 -0.28229 -0.38321 52 3PX 0.00263 -0.22257 0.31157 0.12608 0.25006 53 3PY -0.04998 0.21232 0.07345 -0.39301 -0.25559 54 3PZ -0.28439 -0.23929 0.17293 0.24254 0.03580 55 4XX 0.00035 0.01284 -0.01627 -0.00825 -0.00066 56 4YY -0.01298 -0.02859 0.00553 0.02318 -0.01028 57 4ZZ 0.00272 -0.00244 0.01642 0.00426 -0.00956 58 4XY 0.03485 -0.00322 0.02582 -0.00300 -0.00464 59 4XZ -0.02378 -0.01312 0.00849 0.02638 -0.01259 60 4YZ -0.00105 -0.01052 -0.01543 0.02301 -0.02129 61 5 H 1S -0.12727 0.02232 -0.13303 -0.10440 0.10093 62 2S -0.11241 -0.15311 0.08262 -0.02664 0.15870 63 6 H 1S 0.16046 0.04208 0.13829 -0.09068 0.01574 64 2S -0.09273 0.02707 -0.00619 0.03938 0.01197 65 7 H 1S -0.08571 0.08006 -0.11047 -0.04351 -0.02954 66 2S -0.03305 0.09955 0.07959 0.10011 -0.20799 67 8 H 1S 0.11592 0.04141 0.06821 -0.12783 0.10137 68 2S -0.01169 -0.06250 -0.02939 0.06072 0.03275 69 9 C 1S 0.01136 0.05268 -0.01272 0.02250 0.00914 70 2S 0.01628 -0.15475 -0.02935 0.16082 -0.13185 71 2PX 0.33111 -0.18843 -0.13796 0.26143 0.19621 72 2PY 0.04600 0.12422 0.13164 0.08201 0.15042 73 2PZ -0.29525 -0.03125 0.05534 0.10067 0.05263 74 3S -0.10549 -0.77071 -0.12304 -0.82404 0.02469 75 3PX -0.61446 0.18092 0.40630 -0.71667 -0.51478 76 3PY 0.00554 0.60793 -0.44022 0.60996 0.11619 77 3PZ 0.35748 0.07596 -0.10288 -0.12584 0.07939 78 4XX -0.02352 0.00018 -0.00207 -0.00320 -0.01368 79 4YY 0.02822 0.01634 -0.01629 0.04354 0.01080 80 4ZZ 0.00103 0.00176 0.01169 -0.02442 -0.01791 81 4XY -0.01854 0.00103 0.02120 -0.03416 0.03328 82 4XZ 0.00014 0.02013 -0.00156 0.00335 -0.00507 83 4YZ -0.00961 0.01045 -0.00048 -0.00266 0.02155 84 10 H 1S 0.17595 0.11410 -0.08903 0.08206 0.00617 85 2S -0.01207 -0.25421 0.28581 -0.48996 -0.10113 86 11 C 1S -0.00064 -0.03931 -0.01341 -0.03212 -0.00961 87 2S 0.12110 -0.14068 -0.09852 0.31415 -0.28932 88 2PX 0.25041 0.00449 0.01458 -0.02134 -0.47472 89 2PY 0.15564 0.26873 -0.11813 -0.07068 0.29175 90 2PZ -0.30531 -0.06158 -0.04155 0.24434 0.11149 91 3S -0.17291 1.23002 -0.06303 0.28611 0.64942 92 3PX -0.12617 0.33468 0.05110 0.23476 1.05180 93 3PY -0.02415 0.20961 0.18833 0.53745 -0.16633 94 3PZ 0.25488 0.48547 0.08501 -0.00071 0.08453 95 4XX 0.00082 0.00297 -0.01147 0.01561 0.00996 96 4YY 0.00710 -0.02173 -0.00911 0.00539 -0.04020 97 4ZZ 0.01595 -0.01848 -0.00559 0.01105 0.00362 98 4XY 0.01901 -0.03009 -0.01656 0.02403 -0.02614 99 4XZ 0.01553 -0.03794 -0.03185 0.01092 -0.00710 100 4YZ 0.00507 -0.03427 -0.00951 0.00501 -0.04524 101 12 H 1S 0.07310 -0.18340 -0.10892 -0.02171 -0.11505 102 2S 0.05760 0.32738 0.15065 0.14324 0.28210 103 13 H 1S 0.01203 -0.04646 -0.03633 -0.03503 0.15568 104 2S -0.07862 -0.15064 0.11524 0.21835 0.18002 105 14 H 1S -0.04931 0.08257 0.05228 -0.13805 -0.00927 106 2S -0.05209 -0.07416 0.14160 0.17066 -0.20160 107 15 C 1S -0.00075 -0.00348 -0.00528 -0.00542 0.05059 108 2S 0.00285 -0.09033 0.16664 0.06717 0.14286 109 2PX -0.06475 -0.02226 -0.14522 -0.04903 -0.21131 110 2PY -0.10545 0.16699 0.13931 -0.07441 -0.15014 111 2PZ 0.09163 -0.08114 0.23076 0.17191 0.01307 112 3S 0.20215 0.20304 -0.19187 -0.17275 -0.79681 113 3PX 0.07294 0.11216 0.10474 -0.05530 -0.15767 114 3PY 0.63264 -0.31995 -0.41052 0.35616 0.74526 115 3PZ -0.05332 0.17737 -0.18588 -0.23296 -0.47873 116 4XX 0.00677 0.00567 -0.00316 -0.01580 -0.03044 117 4YY 0.00002 -0.02309 0.02627 0.03333 0.06304 118 4ZZ -0.00016 0.01138 0.00436 -0.02607 0.03878 119 4XY -0.00659 0.00081 0.00901 0.00223 0.01580 120 4XZ 0.00168 0.00508 -0.00577 -0.02986 0.05784 121 4YZ -0.01570 -0.00714 0.01303 0.01085 -0.00118 122 16 H 1S -0.00812 0.02329 -0.05329 -0.13378 0.28956 123 2S 0.03199 -0.02282 0.02448 0.09155 -0.20307 124 17 C 1S -0.00140 0.01753 0.00372 -0.01455 -0.03517 125 2S -0.00488 0.02295 0.21229 0.02602 0.07160 126 2PX 0.08378 -0.00173 -0.21184 0.02385 -0.07641 127 2PY 0.04124 0.08372 -0.05401 -0.12509 -0.21910 128 2PZ 0.09476 -0.03917 0.22116 0.08325 -0.16503 129 3S 0.22384 -0.21666 -0.30987 -0.03587 0.46335 130 3PX 0.31138 -0.12855 -0.00531 0.05815 0.67221 131 3PY 0.30056 -0.13640 -0.00663 0.30728 0.18053 132 3PZ 0.16597 -0.11202 -0.30646 0.12310 0.80895 133 4XX 0.02182 -0.01883 -0.00372 0.01900 0.00723 134 4YY -0.01984 0.02802 0.04607 -0.02053 -0.01459 135 4ZZ 0.00219 0.01441 0.00582 -0.02209 0.00208 136 4XY -0.01417 -0.00760 0.02595 0.01982 -0.00884 137 4XZ -0.00358 0.02405 0.01538 -0.03081 -0.01633 138 4YZ -0.00183 -0.01140 0.01991 0.02278 -0.02533 139 18 H 1S -0.05083 0.15823 0.01732 -0.21419 -0.03852 140 2S -0.05047 -0.04830 0.05408 0.08547 0.20311 141 19 O 1S -0.00596 0.00511 0.00198 0.00460 0.00260 142 2S -0.03698 -0.05976 -0.15370 -0.05797 0.00581 143 2PX 0.08360 -0.04798 0.01316 0.01907 -0.11184 144 2PY -0.03810 -0.09187 -0.05859 -0.17019 0.12870 145 2PZ -0.12794 -0.06305 -0.10301 -0.00475 -0.01182 146 3S 0.20609 0.16751 0.55234 0.24375 -0.39666 147 3PX 0.05621 0.25990 0.04309 0.03304 0.05812 148 3PY 0.09803 -0.08877 0.15216 -0.03596 -0.14292 149 3PZ -0.06404 0.21517 0.05189 0.08733 0.13530 150 4XX -0.02505 -0.00636 -0.04024 0.01566 -0.01341 151 4YY -0.00676 -0.02792 -0.02433 -0.02121 -0.01044 152 4ZZ -0.00508 0.00913 -0.03469 -0.00466 -0.00725 153 4XY 0.00004 0.05628 0.01320 -0.00406 0.03510 154 4XZ 0.00507 0.02064 0.02299 0.03933 -0.04925 155 4YZ 0.00696 0.03166 0.02198 0.00438 0.03893 156 20 O 1S -0.00609 -0.00580 0.00171 -0.00285 0.00079 157 2S -0.01306 0.14160 -0.13187 0.04929 -0.00829 158 2PX 0.12163 -0.07210 0.00062 0.03533 0.01733 159 2PY 0.03748 -0.24459 0.08986 -0.09412 0.01094 160 2PZ -0.11683 -0.07404 -0.06494 0.05400 0.02609 161 3S 0.13136 -0.58202 0.42392 -0.09541 0.20287 162 3PX 0.01430 -0.16186 -0.01045 -0.19041 0.02601 163 3PY -0.00235 0.13669 -0.12147 0.09998 -0.05454 164 3PZ -0.19044 -0.07167 -0.01680 -0.17040 -0.03821 165 4XX -0.01156 0.02522 -0.03969 0.02516 0.00152 166 4YY -0.00999 -0.00840 0.00272 -0.03454 0.00208 167 4ZZ 0.00112 0.04012 -0.05409 0.03998 0.01089 168 4XY 0.01738 0.04738 -0.01225 0.02964 -0.01297 169 4XZ 0.00827 -0.03232 0.00020 0.03228 0.01808 170 4YZ 0.00729 0.02152 -0.00395 0.02073 -0.00110 171 21 C 1S 0.00118 0.00892 -0.01886 -0.00394 -0.00048 172 2S -0.04597 -0.04524 0.17196 0.00214 0.00583 173 2PX 0.16342 -0.06547 -0.24527 -0.01689 -0.06593 174 2PY -0.04798 -0.69386 0.11170 -0.47936 0.01392 175 2PZ -0.28586 -0.19498 -0.30042 0.01958 -0.01220 176 3S 0.02985 0.00882 -0.23612 0.06681 -0.00810 177 3PX -0.41056 0.26186 0.66561 -0.20610 0.32489 178 3PY 0.04462 1.19888 -0.34428 0.93495 -0.14057 179 3PZ 0.64689 0.36896 0.96647 -0.23059 0.14149 180 4XX 0.03797 -0.00956 0.01799 -0.01808 0.00111 181 4YY -0.01374 0.02437 -0.01849 0.02606 -0.00888 182 4ZZ -0.04110 -0.00712 -0.03290 0.00060 0.00561 183 4XY -0.00492 -0.03970 -0.01400 -0.00840 -0.00081 184 4XZ -0.01894 0.00120 0.02284 -0.03348 0.02830 185 4YZ 0.00527 -0.02914 0.00118 -0.00916 0.00192 186 22 H 1S 0.17951 -0.05222 -0.10894 0.06014 -0.10892 187 2S 0.17846 -0.05407 -0.04699 0.04389 -0.09080 188 23 H 1S -0.12722 0.01799 -0.29267 0.10544 -0.06376 189 2S -0.21945 0.02013 -0.36912 0.16112 -0.07611 76 77 78 79 80 V V V V V Eigenvalues -- 0.58455 0.59782 0.61565 0.63718 0.65278 1 1 C 1S 0.00234 -0.00849 -0.01157 0.00211 -0.02371 2 2S 0.01131 0.16560 0.04671 -0.06046 0.16985 3 2PX -0.15348 -0.07553 -0.09379 0.02392 -0.02532 4 2PY -0.39684 0.13451 0.16630 0.31310 -0.33959 5 2PZ 0.00369 -0.38804 0.04258 -0.03555 -0.14136 6 3S 0.23217 -0.49148 -0.43087 0.21699 -0.77805 7 3PX 0.19564 0.04057 0.18149 -0.12828 0.05595 8 3PY 0.46068 -0.50656 -0.17505 -0.56211 0.76462 9 3PZ 0.03241 0.83371 0.04754 0.03356 0.40756 10 4XX -0.02141 -0.00987 0.00664 -0.00762 0.02533 11 4YY 0.04551 0.00427 -0.01245 0.00956 -0.05210 12 4ZZ 0.00026 0.01399 -0.01527 -0.00234 0.01204 13 4XY -0.00794 0.00397 -0.00811 0.00084 -0.00226 14 4XZ -0.01301 0.00252 -0.02583 -0.00446 0.00754 15 4YZ -0.00752 -0.01028 -0.01103 -0.00148 0.02954 16 2 C 1S -0.02961 0.04228 0.01274 0.02344 -0.00279 17 2S -0.03908 -0.01647 -0.04937 -0.26559 -0.13359 18 2PX 0.13570 -0.07111 0.02202 -0.01466 0.05791 19 2PY -0.11562 0.05695 0.02842 0.06203 0.21739 20 2PZ -0.07030 0.16246 -0.09952 0.30199 -0.33172 21 3S -0.25551 -0.00248 0.35045 0.26581 0.51844 22 3PX -0.25065 0.61412 -0.00562 0.37495 -0.19841 23 3PY 0.17381 -0.23234 -0.12964 0.01134 -0.50875 24 3PZ 0.10304 0.34098 0.20774 -0.26647 0.24611 25 4XX 0.01257 -0.01566 -0.00885 -0.01286 -0.02807 26 4YY -0.05194 0.04491 -0.01986 -0.01524 0.00623 27 4ZZ -0.00285 0.01826 0.03746 0.02583 0.00002 28 4XY -0.04114 0.01363 -0.01141 -0.00685 -0.00520 29 4XZ -0.05306 0.05756 0.02453 0.01487 -0.00655 30 4YZ 0.00216 -0.03601 -0.01697 -0.00707 0.01998 31 3 C 1S -0.04990 -0.02475 0.03161 0.01699 0.02156 32 2S -0.02946 -0.13711 -0.08545 -0.11532 -0.03125 33 2PX 0.05837 -0.04020 0.20213 -0.43344 -0.29062 34 2PY 0.12220 0.12323 -0.08245 0.01812 -0.28056 35 2PZ 0.17594 0.01568 -0.04827 0.10548 0.49035 36 3S 0.40542 0.21225 -0.12120 0.33780 -0.15176 37 3PX -0.38028 -0.25219 0.07586 0.53756 0.39181 38 3PY 0.34611 -0.05453 -0.36712 -0.14392 0.33614 39 3PZ -0.49662 -0.34479 0.30354 0.00341 -0.58075 40 4XX 0.03296 0.02102 -0.02018 0.01855 -0.00956 41 4YY -0.07396 -0.05196 0.00388 -0.01396 0.03743 42 4ZZ -0.01637 -0.03130 0.03638 0.00597 0.00877 43 4XY 0.00995 0.00668 -0.01166 -0.01205 -0.01987 44 4XZ -0.04420 -0.04735 0.03464 0.00823 0.02412 45 4YZ -0.01882 -0.02804 -0.04110 -0.00430 0.01353 46 4 C 1S 0.02123 0.00355 -0.01534 -0.00881 0.02851 47 2S -0.10900 -0.11732 0.05177 0.06608 -0.20534 48 2PX 0.01769 0.12735 -0.17367 0.02750 -0.08268 49 2PY 0.12833 -0.20821 -0.16788 0.07145 -0.19794 50 2PZ 0.21827 0.21703 -0.16358 -0.08068 -0.27652 51 3S 0.50517 0.33408 -0.12282 -0.48251 0.85607 52 3PX 0.03299 -0.27615 0.39757 -0.12497 0.11502 53 3PY -0.41204 0.25208 0.46802 -0.22929 0.41289 54 3PZ -0.31741 -0.64659 0.27656 0.23706 0.53785 55 4XX -0.02498 0.00343 -0.00098 0.01383 -0.03280 56 4YY 0.02556 -0.00604 -0.02047 -0.02246 0.04714 57 4ZZ 0.02438 0.00096 0.00427 0.00420 -0.00069 58 4XY 0.03082 0.00920 0.01134 0.00295 0.01079 59 4XZ 0.02912 -0.01941 0.00231 -0.02883 0.02325 60 4YZ 0.02813 0.00593 0.01562 -0.02081 -0.00526 61 5 H 1S -0.11511 -0.06602 -0.10943 -0.02466 0.00377 62 2S 0.04209 0.06526 -0.08066 0.08896 -0.09111 63 6 H 1S -0.05328 -0.04453 -0.00121 -0.01395 -0.08891 64 2S -0.03876 -0.10277 -0.01286 0.00985 -0.23427 65 7 H 1S -0.14189 0.01194 -0.08968 -0.06605 -0.01734 66 2S -0.06949 -0.06233 -0.03825 -0.02873 0.05836 67 8 H 1S -0.02946 0.01361 -0.03012 0.01323 0.12046 68 2S 0.03255 0.03778 0.13104 -0.21355 -0.05213 69 9 C 1S -0.00699 0.01098 -0.00333 -0.00707 0.00280 70 2S -0.26064 0.34493 -0.17773 -0.12292 0.01795 71 2PX -0.04370 0.35686 -0.02060 -0.27794 0.08976 72 2PY 0.00360 0.11373 0.12079 -0.08171 -0.05700 73 2PZ -0.05934 0.28903 0.01061 -0.02994 0.10777 74 3S 0.72496 -0.55614 0.23986 0.03361 0.08169 75 3PX 0.18285 -0.70002 -0.12162 0.62907 -0.34512 76 3PY 0.04002 -0.13471 -0.28821 0.33375 -0.21236 77 3PZ 0.16007 -0.62995 0.02222 -0.09662 -0.22632 78 4XX 0.00986 -0.02499 -0.04134 0.00927 -0.01656 79 4YY -0.04138 0.06190 -0.00426 -0.04715 0.00725 80 4ZZ 0.00594 -0.00557 0.00623 0.01034 -0.00496 81 4XY 0.01152 -0.00286 0.03819 -0.00620 -0.00799 82 4XZ -0.01378 -0.00183 0.00274 -0.01023 -0.00318 83 4YZ 0.03581 0.03266 -0.01317 0.02337 -0.00173 84 10 H 1S -0.14320 0.09433 -0.02233 -0.15820 0.13926 85 2S -0.02130 -0.05660 0.16023 -0.08647 0.14300 86 11 C 1S -0.00982 -0.00835 -0.01903 0.00783 0.00734 87 2S -0.14724 -0.11313 -0.20103 -0.02000 0.06125 88 2PX -0.05917 -0.03596 -0.33153 0.33725 0.00873 89 2PY 0.11025 0.35187 0.03176 -0.01572 0.06716 90 2PZ -0.11197 -0.20619 0.19293 -0.31090 -0.19851 91 3S 0.33738 0.30746 0.17365 0.12107 -0.31358 92 3PX -0.04720 0.19130 0.45899 -0.50473 0.14420 93 3PY -0.32433 -0.68860 -0.06467 0.20805 -0.29424 94 3PZ 0.03220 0.27517 -0.22231 0.52941 0.17339 95 4XX 0.00520 0.02407 -0.05331 0.01889 0.03936 96 4YY -0.00467 -0.03359 -0.03375 0.02429 0.00559 97 4ZZ -0.02544 -0.00465 0.02551 -0.03556 -0.00914 98 4XY -0.00885 -0.00135 -0.02943 0.01188 0.01325 99 4XZ -0.01695 0.00742 -0.02066 -0.01528 -0.00106 100 4YZ -0.04056 -0.02302 -0.02465 -0.00423 0.00201 101 12 H 1S -0.14853 -0.14028 -0.15537 0.03837 0.01026 102 2S -0.17629 -0.12266 0.21347 0.05029 -0.13299 103 13 H 1S -0.36331 -0.18575 0.00948 -0.03184 0.14177 104 2S 0.19114 0.01290 -0.05011 -0.01717 0.03052 105 14 H 1S -0.35339 0.14369 -0.03611 -0.00647 0.03165 106 2S 0.09562 -0.06627 0.08760 -0.10191 0.10301 107 15 C 1S 0.01831 0.01301 -0.03952 0.01605 -0.04238 108 2S -0.12887 -0.18791 -0.03156 -0.22426 0.06006 109 2PX 0.00755 0.08828 0.47787 -0.03153 -0.00043 110 2PY 0.29785 0.03193 -0.14729 -0.31960 0.07781 111 2PZ -0.04789 -0.16343 -0.18268 -0.01573 0.08216 112 3S -0.39508 0.02369 0.57057 0.49483 -0.25408 113 3PX -0.26875 -0.24928 -0.27138 -0.06789 0.09364 114 3PY -0.01866 0.35927 -0.16421 0.43822 -0.31710 115 3PZ -0.25157 -0.00359 0.35422 -0.08808 0.09307 116 4XX -0.00968 0.00239 0.01744 -0.00856 -0.00104 117 4YY 0.03595 -0.01426 -0.03460 0.00736 -0.07118 118 4ZZ -0.03488 -0.01390 -0.04133 -0.01997 0.02842 119 4XY -0.00052 -0.00923 0.00816 0.02765 0.02595 120 4XZ -0.02819 -0.00855 -0.04240 -0.01607 -0.03098 121 4YZ -0.01775 -0.01296 0.00315 -0.01176 0.00030 122 16 H 1S -0.17537 -0.04862 -0.22303 -0.03670 -0.07908 123 2S -0.03555 -0.11450 0.10662 -0.07848 0.07651 124 17 C 1S 0.00315 -0.02871 -0.00131 -0.04925 0.03045 125 2S -0.13456 0.07692 -0.11234 -0.10344 -0.19623 126 2PX -0.04655 0.03225 0.45058 0.33433 0.22355 127 2PY -0.17593 0.05457 0.07788 -0.14060 0.24844 128 2PZ -0.18613 0.27443 -0.11688 -0.17243 -0.05813 129 3S 0.27086 0.35288 0.18092 0.19932 0.11064 130 3PX 0.22818 0.25117 -0.55922 -0.25165 -0.54544 131 3PY 0.20397 0.08327 0.02681 0.26766 -0.23506 132 3PZ 0.27877 0.17343 -0.11194 0.47264 -0.21883 133 4XX 0.01361 0.00432 0.00207 -0.00240 0.00878 134 4YY -0.01469 -0.00956 -0.01954 -0.05975 0.01739 135 4ZZ -0.01017 -0.00525 -0.02154 -0.02122 -0.03192 136 4XY 0.02730 0.00664 -0.00736 -0.02303 -0.00733 137 4XZ -0.00059 -0.02757 -0.01849 -0.06622 0.01179 138 4YZ 0.05374 0.01542 0.02881 0.01422 0.00405 139 18 H 1S -0.19331 -0.14087 -0.12484 -0.25922 0.13737 140 2S 0.16440 0.16839 -0.10284 0.07850 -0.17060 141 19 O 1S 0.00470 0.00228 0.00254 -0.00074 -0.00102 142 2S 0.01305 0.02420 -0.05973 0.02625 0.01605 143 2PX -0.03253 -0.02962 0.00916 0.02770 -0.03424 144 2PY 0.11573 0.13810 0.06025 -0.00147 0.01777 145 2PZ 0.02996 0.02723 -0.05729 -0.00236 0.04416 146 3S -0.23011 -0.45494 0.01269 0.02666 -0.11200 147 3PX 0.03748 0.07418 0.03863 -0.02462 0.00612 148 3PY -0.07763 -0.08212 -0.02895 -0.01367 -0.01738 149 3PZ 0.01658 0.01313 0.05403 -0.07952 0.00932 150 4XX 0.00185 -0.01996 -0.00828 0.00472 -0.01048 151 4YY -0.00415 -0.00074 -0.02958 0.01022 0.00448 152 4ZZ 0.00638 0.00434 -0.01433 0.00964 0.00763 153 4XY 0.01489 0.02841 0.00541 0.00446 0.01738 154 4XZ -0.02277 -0.03669 -0.02107 0.01695 -0.00547 155 4YZ -0.00146 0.00827 0.03100 -0.02558 -0.00386 156 20 O 1S 0.00685 -0.00493 0.00052 0.00195 -0.00393 157 2S -0.03855 0.00018 -0.02388 -0.03673 0.03253 158 2PX -0.02419 0.13166 0.02874 -0.05900 -0.00404 159 2PY -0.08540 0.09264 -0.01252 -0.10145 0.04325 160 2PZ -0.04165 0.09978 -0.08180 -0.00423 0.04322 161 3S -0.14037 0.52605 0.05769 -0.13492 0.12401 162 3PX 0.09386 -0.16827 0.00419 0.01971 -0.06724 163 3PY 0.01875 -0.04623 0.04704 0.02749 0.00130 164 3PZ 0.14204 -0.12826 -0.03849 0.09651 -0.03459 165 4XX -0.01941 0.04456 0.00011 -0.02186 0.02288 166 4YY -0.00857 -0.01612 -0.00754 -0.00441 0.00279 167 4ZZ -0.00726 0.01157 -0.01086 -0.02563 0.00776 168 4XY -0.01125 -0.01584 -0.00107 0.00133 0.00212 169 4XZ -0.02817 0.06949 -0.00526 -0.03543 0.01701 170 4YZ -0.01029 -0.00272 -0.00522 -0.00908 0.01011 171 21 C 1S 0.00430 0.00340 -0.00535 0.00185 0.00233 172 2S -0.04487 0.02563 -0.03243 -0.01324 0.03525 173 2PX -0.04444 0.01952 0.06599 -0.04538 -0.06746 174 2PY 0.04513 0.07924 0.01137 -0.01476 -0.01677 175 2PZ 0.10596 0.07972 -0.17223 0.07009 0.10549 176 3S 0.06865 -0.07212 0.12595 0.05461 -0.07567 177 3PX 0.23337 -0.15519 -0.03466 0.15648 0.14775 178 3PY -0.12926 -0.07782 -0.08931 -0.02777 0.10323 179 3PZ -0.20317 -0.25737 0.59292 -0.14167 -0.30295 180 4XX -0.00382 -0.00183 0.01738 -0.00279 -0.00956 181 4YY 0.00780 -0.00052 -0.00161 0.01375 -0.00169 182 4ZZ 0.00603 0.01475 -0.02727 -0.00058 0.02124 183 4XY -0.00394 0.02697 -0.00681 -0.01231 0.01217 184 4XZ 0.01634 -0.00571 0.01803 0.00743 0.00418 185 4YZ 0.00176 0.01651 0.00622 -0.00043 -0.00628 186 22 H 1S -0.08657 0.05201 -0.04173 -0.04139 -0.01786 187 2S -0.13396 0.04490 0.09805 -0.09506 -0.09115 188 23 H 1S -0.01262 0.07556 -0.18362 -0.01615 0.09369 189 2S 0.06585 0.09981 -0.27182 0.05967 0.15336 81 82 83 84 85 V V V V V Eigenvalues -- 0.67532 0.68413 0.69917 0.71926 0.73577 1 1 C 1S -0.01239 -0.02988 -0.00868 0.00054 -0.01837 2 2S 0.20419 0.31571 0.02848 0.05629 0.12882 3 2PX -0.25293 -0.00740 -0.03756 0.03140 0.03096 4 2PY -0.21176 -0.00415 -0.24520 -0.28941 0.22364 5 2PZ -0.29847 -0.13441 -0.27788 0.07416 -0.02769 6 3S -0.79814 -1.32622 -0.18323 0.00162 -0.77995 7 3PX 0.77534 0.21947 0.18615 -0.02434 0.03702 8 3PY 0.53247 0.32117 0.80950 0.87286 -0.74266 9 3PZ 1.23616 0.50126 0.90431 -0.24306 0.20389 10 4XX -0.02387 0.05308 -0.02014 0.00176 0.02648 11 4YY -0.01075 -0.03574 -0.03347 0.00312 -0.01286 12 4ZZ 0.03014 -0.02510 0.04572 0.00466 -0.02605 13 4XY 0.00350 -0.00488 -0.01448 -0.01422 0.00906 14 4XZ 0.00342 -0.01680 0.00596 0.00118 0.01549 15 4YZ 0.01917 -0.05813 0.02885 -0.04716 0.03302 16 2 C 1S -0.00858 0.01430 0.00299 -0.01860 -0.00796 17 2S -0.13536 -0.05450 -0.18927 0.20857 -0.13972 18 2PX 0.15648 0.02014 0.14125 -0.29592 0.20212 19 2PY 0.19181 -0.00359 0.31253 -0.16278 0.14697 20 2PZ -0.04383 -0.19341 0.16206 0.22218 -0.50144 21 3S 1.07829 0.26156 0.05505 -0.72444 0.31784 22 3PX -0.33061 -0.04465 -0.62495 0.31997 -0.09573 23 3PY -1.04007 0.23236 -0.62727 0.57432 -0.49068 24 3PZ -0.35853 0.45146 -0.34477 -0.58526 1.32183 25 4XX -0.06410 0.01483 0.01404 0.01716 -0.01295 26 4YY 0.04278 -0.00621 0.00899 0.00366 -0.01528 27 4ZZ 0.01193 0.00990 -0.02015 -0.02008 0.00086 28 4XY -0.00567 -0.01547 -0.00108 0.01067 -0.01533 29 4XZ 0.01961 -0.01349 -0.01579 -0.03536 -0.03047 30 4YZ 0.01889 -0.04399 -0.00881 -0.00554 -0.02537 31 3 C 1S -0.02724 0.02044 0.01545 0.00585 -0.00664 32 2S 0.21899 0.12347 -0.14479 0.26857 -0.13364 33 2PX 0.12597 0.21426 0.11925 -0.28119 -0.33384 34 2PY 0.16165 0.24812 -0.10535 0.13635 0.10315 35 2PZ -0.14225 0.11894 -0.24684 0.42483 -0.26399 36 3S -0.60281 -0.97992 0.83009 -0.73005 0.64953 37 3PX -0.41545 0.01840 -0.21929 0.72198 0.60766 38 3PY -0.14451 -1.53583 0.52288 -0.57569 -0.03492 39 3PZ -0.02555 0.13122 0.47170 -0.75137 0.54317 40 4XX -0.00197 0.00773 -0.00872 -0.01723 0.01184 41 4YY 0.00135 0.00563 0.03555 0.03580 -0.04627 42 4ZZ -0.01553 -0.00866 -0.00999 0.00604 0.00988 43 4XY 0.01365 -0.04908 0.02864 -0.00927 0.01950 44 4XZ -0.02811 -0.00804 0.03025 -0.00584 -0.00201 45 4YZ -0.00309 -0.01835 -0.02310 -0.00744 0.01026 46 4 C 1S 0.01632 0.01215 0.00982 0.01689 -0.01847 47 2S -0.21828 -0.15073 -0.14473 -0.07307 0.06509 48 2PX -0.04688 0.16999 -0.33467 0.15942 -0.06797 49 2PY -0.14132 -0.63590 -0.12333 -0.16618 -0.06973 50 2PZ 0.21907 0.00664 -0.10716 0.05149 -0.20106 51 3S 0.99095 0.42649 0.48561 0.50574 -0.62124 52 3PX -0.08888 -0.44500 0.80457 -0.49598 0.25111 53 3PY 0.68561 2.07429 0.33859 0.83268 -0.07825 54 3PZ -0.66681 -0.12320 0.22586 -0.07632 0.49332 55 4XX -0.01816 0.03377 -0.03881 0.00869 -0.00829 56 4YY 0.04329 -0.03772 0.05710 -0.01102 0.00907 57 4ZZ -0.02259 0.00742 -0.02386 0.01925 -0.02569 58 4XY 0.01092 -0.01128 0.03007 0.00397 -0.01242 59 4XZ 0.00498 -0.00668 -0.02355 0.01305 -0.02863 60 4YZ 0.00202 0.06474 -0.03358 0.03245 -0.00893 61 5 H 1S -0.15257 -0.01671 -0.14159 0.01986 0.01862 62 2S -0.40639 -0.17429 -0.23640 0.00842 -0.11714 63 6 H 1S -0.05535 -0.18148 -0.01539 0.00521 -0.17212 64 2S -0.21199 -0.04572 -0.42954 0.07758 0.07633 65 7 H 1S 0.09465 0.25359 -0.06198 0.10737 -0.11464 66 2S 0.13090 0.48632 -0.16074 0.36655 -0.15273 67 8 H 1S 0.07380 0.00049 0.13894 0.13464 -0.06020 68 2S 0.21627 0.45901 -0.01549 0.18973 -0.13497 69 9 C 1S 0.00720 -0.01757 0.00108 0.00557 -0.01050 70 2S -0.01242 -0.08057 -0.01689 0.06545 -0.15780 71 2PX -0.20333 -0.01912 0.03805 0.07234 -0.10842 72 2PY 0.12719 -0.15124 -0.05961 0.10276 0.02920 73 2PZ 0.20246 -0.13412 -0.29479 -0.00904 0.21132 74 3S -0.23653 0.55484 -0.22806 -0.62828 1.07291 75 3PX 0.30007 0.05190 0.18589 0.00517 0.32123 76 3PY -0.43265 0.33459 0.57972 0.08205 -0.01443 77 3PZ -0.27288 0.32605 0.73123 -0.01961 -0.10869 78 4XX -0.03645 0.01195 0.05958 0.01551 -0.02297 79 4YY 0.03196 -0.03122 -0.01900 -0.00774 0.00996 80 4ZZ 0.00224 -0.00111 -0.02500 0.00780 0.00364 81 4XY -0.00915 0.01164 -0.01236 -0.02304 0.03883 82 4XZ 0.00397 0.01002 0.01152 -0.01432 -0.01030 83 4YZ -0.04713 0.01931 0.01224 0.01004 0.03812 84 10 H 1S 0.17288 -0.17198 -0.07530 -0.13362 -0.22155 85 2S 0.17757 -0.08486 -0.12546 -0.02494 0.03789 86 11 C 1S 0.00087 0.00125 0.01403 0.00087 -0.00927 87 2S 0.10854 0.06319 -0.17661 0.11616 0.13863 88 2PX 0.09811 -0.02907 0.10350 0.05348 0.28294 89 2PY -0.08658 -0.05703 0.04969 -0.13585 0.17747 90 2PZ 0.06259 0.02266 -0.01792 0.14940 0.13310 91 3S -0.63879 0.11066 0.67392 -0.17498 -0.43148 92 3PX -0.24536 -0.05990 -0.01955 -0.11778 -0.72208 93 3PY 0.40206 -0.12216 0.35448 0.69991 -0.50689 94 3PZ -0.05538 -0.17652 0.14638 -0.17131 -0.49120 95 4XX -0.01307 -0.01070 -0.00254 -0.00499 -0.01751 96 4YY -0.04256 0.04065 0.01582 -0.00062 -0.00861 97 4ZZ 0.04631 -0.01448 -0.02345 0.01351 -0.00004 98 4XY 0.01232 -0.01533 0.00113 0.02948 -0.00871 99 4XZ 0.01019 -0.00386 0.00590 0.00386 -0.03741 100 4YZ 0.01933 -0.00082 0.01704 -0.01081 -0.02278 101 12 H 1S 0.17798 -0.07275 0.13561 0.06005 -0.15607 102 2S 0.16579 -0.16063 0.18542 0.15388 -0.26188 103 13 H 1S 0.01076 0.05139 0.16851 0.12199 -0.10086 104 2S 0.05888 -0.47475 0.17062 -0.26489 0.10506 105 14 H 1S 0.08948 -0.15174 -0.08893 -0.08629 -0.08658 106 2S 0.30931 -0.18528 0.32347 -0.15661 0.11499 107 15 C 1S 0.04526 -0.00086 0.01425 0.01413 0.02990 108 2S 0.02399 0.06682 -0.12438 0.06393 0.05650 109 2PX -0.09984 -0.25787 0.24920 0.47409 0.18252 110 2PY 0.00034 -0.23621 -0.23745 -0.08072 0.21912 111 2PZ -0.08423 0.29001 -0.17195 -0.29878 -0.13069 112 3S 0.26344 0.79719 -0.25547 0.27456 0.02602 113 3PX 0.35216 0.63253 -0.69461 -0.80809 -0.54460 114 3PY 0.29030 -0.35756 0.43787 -0.12518 -0.21975 115 3PZ 0.07074 -0.07011 -0.12032 0.66640 0.10365 116 4XX 0.01667 -0.02105 0.02512 0.00704 -0.00084 117 4YY 0.04667 0.00893 -0.03181 0.01962 0.04842 118 4ZZ 0.00356 0.03316 -0.01927 -0.00231 -0.00283 119 4XY 0.01151 -0.01539 0.01689 0.00392 -0.01174 120 4XZ 0.07608 0.00390 0.01065 0.02751 0.02510 121 4YZ 0.00548 -0.00746 0.02482 -0.01247 -0.01926 122 16 H 1S 0.27835 -0.02836 0.10992 0.06946 0.13699 123 2S -0.09191 0.03628 -0.32874 -0.05822 -0.11810 124 17 C 1S -0.01228 -0.02124 -0.03037 0.00243 0.01644 125 2S 0.24592 -0.03705 -0.11729 0.01351 0.06543 126 2PX 0.29888 -0.08263 -0.35461 -0.24026 -0.22920 127 2PY -0.30188 -0.05118 0.02429 -0.11864 -0.06373 128 2PZ -0.34123 0.02979 0.16387 -0.06443 0.04185 129 3S -1.14543 0.35559 -0.24477 0.06822 0.43747 130 3PX -0.61093 0.00757 0.65766 0.37781 0.77665 131 3PY 0.73138 -0.26075 -0.14529 -0.12053 0.14114 132 3PZ 0.29986 -0.08871 -0.22994 0.04186 -0.00645 133 4XX 0.02554 0.01747 -0.02154 0.00052 0.01382 134 4YY 0.01362 -0.04871 -0.02098 -0.00993 0.02793 135 4ZZ -0.02957 0.00776 -0.00884 0.02723 0.00138 136 4XY -0.02487 0.03328 -0.00852 -0.00473 0.01472 137 4XZ -0.00407 -0.00693 -0.05646 0.02284 0.03502 138 4YZ 0.00764 0.01164 -0.00689 0.00620 0.01229 139 18 H 1S 0.03252 -0.18285 -0.05741 -0.02003 0.13494 140 2S -0.10531 0.22169 0.15988 0.12350 0.06041 141 19 O 1S -0.00868 0.00392 -0.00018 -0.00739 -0.00141 142 2S -0.01415 -0.04887 -0.03837 0.00567 0.07571 143 2PX 0.06249 0.04923 -0.05021 0.11602 0.15973 144 2PY -0.15975 0.07264 0.00112 -0.08295 -0.00780 145 2PZ -0.12527 -0.02373 -0.01297 -0.11652 -0.01227 146 3S 0.40980 0.04213 0.06172 0.32287 0.12090 147 3PX -0.09104 0.00083 0.01078 -0.18649 -0.08658 148 3PY 0.15812 -0.03996 -0.04484 0.08775 0.14204 149 3PZ 0.01759 0.02576 0.03507 0.00297 -0.03819 150 4XX -0.00106 -0.00345 -0.01350 0.01708 0.03349 151 4YY 0.02096 -0.03537 -0.01663 0.00948 0.02312 152 4ZZ -0.01442 -0.00366 -0.00579 -0.01577 0.02862 153 4XY -0.01883 0.00152 0.00918 -0.02233 -0.01418 154 4XZ 0.00671 0.00848 -0.00760 0.01544 0.03509 155 4YZ -0.00937 -0.00237 -0.00104 -0.01422 -0.00456 156 20 O 1S -0.00736 0.00945 0.00910 -0.00315 0.00619 157 2S 0.07704 -0.03864 -0.01339 -0.03908 0.10732 158 2PX -0.02114 -0.04812 -0.14946 0.10356 0.04306 159 2PY 0.09210 -0.15165 -0.13103 0.00216 -0.12764 160 2PZ 0.03533 -0.02594 0.06876 -0.03512 0.02995 161 3S -0.04387 -0.27131 -0.34904 0.16385 -0.37786 162 3PX -0.06004 0.13507 0.19858 -0.10766 0.09648 163 3PY -0.02158 0.10718 0.06099 -0.01321 0.03900 164 3PZ -0.05366 0.05394 0.03581 -0.02370 0.02256 165 4XX 0.02934 -0.02081 -0.03869 -0.01170 0.03743 166 4YY 0.02721 -0.01292 0.00714 -0.01854 0.04561 167 4ZZ 0.00576 -0.01060 0.00966 -0.00575 0.01576 168 4XY 0.01903 -0.00547 0.00252 -0.00375 -0.02234 169 4XZ 0.00042 -0.01716 -0.01630 0.00294 0.00383 170 4YZ 0.00648 -0.00255 0.00589 0.00652 -0.03951 171 21 C 1S 0.00068 -0.00130 -0.00675 0.00665 0.02033 172 2S 0.01785 -0.04880 -0.02179 -0.03283 0.18648 173 2PX 0.02369 0.04477 -0.08046 0.01876 0.06045 174 2PY -0.03374 -0.03042 -0.10364 0.00424 0.02599 175 2PZ -0.09290 -0.04784 0.12792 -0.12620 -0.13460 176 3S -0.07409 0.11140 0.05802 0.05053 -0.43623 177 3PX -0.06108 -0.14059 0.28290 -0.16464 -0.45709 178 3PY 0.07375 0.08791 0.16703 -0.02655 -0.04248 179 3PZ 0.23216 0.06911 -0.29195 0.20237 0.21638 180 4XX 0.00724 -0.00849 -0.01368 0.00408 0.03243 181 4YY -0.02460 0.02550 0.00964 -0.00491 0.04345 182 4ZZ 0.00330 -0.01428 -0.00040 -0.00204 -0.01480 183 4XY -0.00982 -0.00198 -0.01483 -0.00404 0.00163 184 4XZ -0.01389 0.00225 0.01817 -0.02416 -0.03708 185 4YZ -0.02053 0.00482 -0.00754 -0.00716 0.01904 186 22 H 1S 0.07615 -0.03837 -0.13335 0.14732 0.25533 187 2S 0.04797 0.08722 -0.15705 0.04586 0.25541 188 23 H 1S 0.05230 -0.04597 -0.03761 0.06627 0.04221 189 2S -0.11874 -0.01216 0.21243 -0.16434 0.00974 86 87 88 89 90 V V V V V Eigenvalues -- 0.74853 0.77152 0.80393 0.81187 0.82033 1 1 C 1S -0.00984 0.01638 -0.00245 0.00553 0.00777 2 2S -0.04331 0.12767 -0.10435 -0.06177 -0.09605 3 2PX -0.14755 -0.10998 -0.29498 -0.25762 0.13290 4 2PY 0.13812 -0.11051 0.02207 0.25450 -0.31876 5 2PZ 0.12674 0.07165 0.01664 -0.08479 0.07352 6 3S -0.19766 0.12724 0.56683 0.02238 0.04520 7 3PX 0.21543 0.32477 0.54820 0.55522 -0.84491 8 3PY -0.34760 0.14701 0.01282 -1.17686 1.35841 9 3PZ -0.51572 -0.42045 0.05237 0.36678 -0.60247 10 4XX 0.02086 0.00227 0.01565 0.01823 0.02187 11 4YY -0.01334 0.03350 0.00723 -0.00998 -0.03333 12 4ZZ -0.02987 0.00663 -0.03368 -0.01994 0.00448 13 4XY 0.01734 -0.02549 0.05487 0.00197 -0.00878 14 4XZ -0.01363 0.00944 0.06139 0.01177 0.00110 15 4YZ -0.02184 -0.01154 -0.01796 0.01455 -0.02616 16 2 C 1S 0.00288 0.01387 0.01007 0.00808 -0.01129 17 2S -0.06253 -0.01987 -0.13647 0.00884 0.06437 18 2PX 0.05216 0.59036 0.17406 0.04363 -0.25877 19 2PY -0.18792 -0.28671 0.07764 0.08562 -0.29538 20 2PZ -0.30554 0.12553 0.12409 -0.13009 0.06903 21 3S -0.07734 0.23664 0.16710 0.18054 -0.84475 22 3PX 0.09778 -1.05589 -0.50705 -0.02730 0.82649 23 3PY 0.57433 0.44759 0.03330 -0.38222 0.88458 24 3PZ 0.82093 -0.38437 -0.34108 0.93737 -0.63355 25 4XX -0.00781 0.00638 0.01448 -0.00601 -0.01826 26 4YY -0.00738 0.00017 -0.01635 0.00084 0.01983 27 4ZZ -0.01111 0.01318 0.00840 0.01959 -0.04190 28 4XY -0.02258 0.02935 -0.00625 -0.00195 0.02626 29 4XZ -0.00540 0.05147 0.00983 -0.00932 -0.02082 30 4YZ 0.00846 0.02206 -0.00839 -0.02592 0.03451 31 3 C 1S 0.00042 0.00866 -0.00033 -0.00868 0.01566 32 2S -0.02678 0.13949 -0.02455 0.21254 -0.19391 33 2PX -0.07065 0.14299 -0.00665 -0.12826 0.14700 34 2PY 0.11254 0.01663 -0.22592 0.05396 0.04108 35 2PZ -0.06517 0.29415 0.12146 0.07854 -0.11698 36 3S 0.22694 -0.11863 0.24996 -0.77440 0.98964 37 3PX 0.54525 -0.55053 -0.09480 0.11977 -0.13352 38 3PY -0.47942 0.11202 0.80599 0.11833 -0.48678 39 3PZ 0.22884 -0.95620 -0.43556 -0.38600 0.87923 40 4XX -0.00427 0.01042 -0.01229 -0.00022 0.00400 41 4YY -0.03382 0.03852 0.01457 0.02910 -0.03519 42 4ZZ 0.01930 -0.01343 0.00955 -0.01495 0.02979 43 4XY -0.01713 -0.01032 -0.02407 0.01378 0.00208 44 4XZ 0.00608 0.01178 -0.00423 -0.01777 0.02399 45 4YZ -0.02271 -0.00569 -0.01934 0.01772 -0.02409 46 4 C 1S -0.00551 0.01333 0.00204 0.00283 0.00203 47 2S 0.03127 0.08796 -0.09694 -0.04420 -0.00399 48 2PX 0.08502 0.11616 -0.09169 0.03174 -0.46399 49 2PY -0.13402 0.10760 0.07785 0.13337 -0.11301 50 2PZ -0.14369 0.07591 0.13688 0.17869 -0.15708 51 3S -0.57310 0.41779 0.30017 -0.14898 0.02641 52 3PX -0.35209 -0.32961 -0.10112 -0.43116 1.47922 53 3PY 0.27957 -0.11381 -0.40378 -0.45311 0.62971 54 3PZ 0.61508 -0.52199 -0.23106 -0.81696 0.95967 55 4XX 0.02277 -0.00335 0.00017 0.00324 0.01599 56 4YY -0.03298 -0.00092 0.00745 -0.02252 -0.00134 57 4ZZ -0.00295 0.04551 -0.02029 0.00928 -0.01915 58 4XY -0.02319 0.03470 -0.07626 -0.00765 -0.01514 59 4XZ -0.01155 0.01331 0.02376 -0.01164 0.00281 60 4YZ 0.03634 -0.00814 0.04009 -0.02041 0.02085 61 5 H 1S 0.04066 0.17693 0.18109 0.15977 0.07859 62 2S 0.02824 -0.03011 -0.53770 -0.43525 0.41005 63 6 H 1S -0.12187 0.10058 -0.33505 -0.04417 0.14067 64 2S 0.28774 0.28009 0.40910 0.18010 -0.21115 65 7 H 1S 0.03662 -0.04613 0.20150 0.03365 0.13782 66 2S 0.20270 0.18368 -0.31256 0.02677 -0.62450 67 8 H 1S -0.17032 0.27962 -0.28187 0.11128 -0.12970 68 2S -0.08409 -0.03714 0.24093 -0.01745 0.36012 69 9 C 1S 0.01421 -0.00604 -0.01401 -0.00306 0.01295 70 2S -0.30060 -0.09253 -0.16815 0.11232 -0.04549 71 2PX -0.13519 -0.32775 -0.19736 0.20405 -0.08913 72 2PY 0.29743 -0.03885 0.14215 -0.25380 0.13126 73 2PZ 0.11455 0.32453 -0.18521 -0.11687 0.24503 74 3S 0.06085 1.20215 0.45799 -0.70932 0.78983 75 3PX 0.04426 0.62306 0.52594 -0.56653 0.35898 76 3PY -0.51439 0.13495 -0.46811 0.94764 -0.65646 77 3PZ -0.27973 -0.15005 0.49998 0.29246 -0.79126 78 4XX -0.01131 -0.00985 0.00119 -0.01171 -0.03887 79 4YY 0.00453 0.04108 0.00451 -0.02950 0.03960 80 4ZZ -0.00475 -0.02306 -0.01573 0.02820 0.00934 81 4XY -0.05059 0.03322 0.01370 -0.01174 0.01289 82 4XZ 0.00314 0.03538 -0.04284 0.02150 -0.01335 83 4YZ -0.03198 0.00641 -0.02673 -0.02319 0.05410 84 10 H 1S 0.25762 -0.00156 -0.00386 0.00491 -0.05425 85 2S -0.05827 -0.33861 0.27329 -0.30717 0.02773 86 11 C 1S -0.00728 0.00201 -0.00586 0.01190 -0.00830 87 2S 0.08053 0.24073 -0.21657 -0.04231 0.16564 88 2PX -0.02938 0.08670 -0.18670 0.02361 0.22191 89 2PY 0.03128 0.20132 0.03889 -0.20862 0.32340 90 2PZ -0.30183 0.10543 -0.05758 0.03278 -0.01741 91 3S -0.61858 -0.45206 0.08026 0.67663 -0.88557 92 3PX 0.25154 -0.46467 0.20693 0.17618 -0.66424 93 3PY 0.39105 -0.52795 -0.18213 0.78596 -1.07617 94 3PZ 0.86636 -0.34393 -0.16949 0.04369 -0.11019 95 4XX 0.05707 0.00448 -0.00642 -0.04305 -0.00447 96 4YY -0.06031 -0.00250 -0.04365 0.04979 -0.01941 97 4ZZ 0.02868 0.01608 0.01191 0.00997 0.00360 98 4XY 0.03017 -0.02663 0.01543 0.00374 0.00663 99 4XZ 0.05777 0.01615 -0.04553 0.01774 -0.01352 100 4YZ -0.01254 0.01402 0.02069 0.00509 -0.03081 101 12 H 1S 0.27235 0.06198 0.00440 0.00897 -0.05870 102 2S 0.50172 -0.38751 -0.16029 0.17679 -0.27934 103 13 H 1S -0.08571 0.08439 -0.05507 0.01454 0.02410 104 2S -0.07389 -0.19647 0.33352 0.01793 -0.13400 105 14 H 1S -0.00380 0.21330 -0.05757 -0.00693 0.11698 106 2S -0.34393 -0.12600 0.15300 0.09197 -0.57201 107 15 C 1S 0.00062 -0.01248 -0.01015 0.01286 -0.01634 108 2S 0.06909 0.03319 -0.00687 0.02143 0.05077 109 2PX 0.17105 0.08596 -0.04240 0.14042 -0.08796 110 2PY -0.03597 -0.12418 -0.15474 0.17646 -0.16358 111 2PZ -0.10719 -0.00821 0.04533 -0.01860 0.01420 112 3S 0.38513 -0.54686 -0.77683 -0.21832 0.58889 113 3PX -0.32630 -0.28561 -0.34075 -0.43356 0.54089 114 3PY -0.02997 0.56399 0.33118 -0.39637 0.38276 115 3PZ 0.35318 0.03476 -0.31487 -0.07009 0.10317 116 4XX -0.01282 0.00666 -0.00227 0.01159 0.00581 117 4YY 0.04317 -0.04733 -0.02294 -0.00433 0.02919 118 4ZZ -0.01899 0.02269 -0.00465 0.00328 -0.03045 119 4XY -0.01703 0.01465 0.01367 -0.00504 -0.00070 120 4XZ -0.00564 -0.00593 -0.03027 0.02558 -0.03103 121 4YZ -0.00952 0.00842 0.01976 -0.01873 0.00618 122 16 H 1S -0.07035 -0.05769 -0.11385 0.08484 -0.10659 123 2S 0.12962 -0.07082 -0.10243 -0.26924 0.39078 124 17 C 1S 0.00149 -0.03414 -0.02816 0.00147 0.00901 125 2S 0.12225 0.14319 0.09848 -0.07559 0.02319 126 2PX -0.22379 0.02834 -0.11866 0.05876 -0.05254 127 2PY -0.07347 0.16904 0.17956 0.02456 -0.10325 128 2PZ 0.14912 0.34295 0.13156 0.00810 -0.14388 129 3S 0.25728 -0.80494 -0.44355 0.82944 -0.19129 130 3PX 0.65884 0.17536 0.25233 0.18805 -0.01402 131 3PY 0.06895 -0.38750 -0.53606 -0.16149 0.37987 132 3PZ -0.16630 -0.57912 -0.19962 0.05692 0.55470 133 4XX 0.01854 -0.01988 -0.00862 0.00860 0.01268 134 4YY -0.00479 0.01565 0.00183 0.00765 -0.01684 135 4ZZ 0.01814 -0.02454 -0.00430 -0.01614 0.02328 136 4XY 0.00934 -0.01675 0.01137 0.00218 -0.01064 137 4XZ 0.03188 -0.06013 -0.04080 0.00347 0.02966 138 4YZ 0.01052 -0.02953 0.00417 0.02320 -0.01445 139 18 H 1S -0.03510 -0.05059 -0.15711 0.03376 -0.02166 140 2S 0.07532 0.08918 0.36907 0.07137 -0.04016 141 19 O 1S -0.00087 0.00178 -0.00999 -0.00140 -0.00021 142 2S -0.05840 -0.08403 0.19343 -0.06613 0.00867 143 2PX -0.16119 0.01547 0.09459 -0.09681 0.00573 144 2PY -0.12889 0.07552 -0.15855 0.00120 -0.01474 145 2PZ -0.06726 -0.07599 0.09375 0.02310 0.09988 146 3S 0.02410 0.21785 -0.24789 0.16849 0.07606 147 3PX 0.05304 0.01670 -0.05060 0.05631 0.08264 148 3PY -0.03468 0.00845 0.21906 -0.02604 0.16010 149 3PZ 0.01927 0.00790 -0.09893 -0.09570 -0.12430 150 4XX -0.03797 -0.02811 0.02926 0.04173 0.03721 151 4YY 0.03396 -0.01918 0.08679 -0.04616 0.01638 152 4ZZ -0.04884 -0.02248 0.04296 -0.06046 -0.03651 153 4XY -0.00433 -0.00452 0.01267 0.01688 0.02272 154 4XZ -0.03532 0.00737 -0.03169 0.01549 0.01151 155 4YZ -0.01304 -0.01061 0.02104 -0.02645 -0.00397 156 20 O 1S -0.00629 0.00934 -0.00361 0.00291 -0.00598 157 2S -0.10109 0.05892 0.18907 -0.11897 0.06542 158 2PX -0.09473 -0.18619 0.10050 -0.12001 0.00655 159 2PY 0.16301 -0.05018 0.03552 -0.07198 0.03795 160 2PZ 0.01722 0.06663 0.15258 0.05741 0.05848 161 3S 0.23362 -0.47875 -0.49183 0.24130 0.10175 162 3PX -0.05259 0.29504 0.06579 0.15523 -0.07795 163 3PY -0.05333 0.00218 -0.04971 0.04894 -0.06911 164 3PZ 0.05956 0.06153 -0.13986 -0.17940 -0.05615 165 4XX -0.02679 0.01206 0.02185 0.00606 0.05555 166 4YY -0.03730 0.02845 0.08990 -0.05355 -0.00361 167 4ZZ -0.03313 0.00726 0.04641 -0.05223 0.00434 168 4XY 0.03230 0.00291 0.01596 -0.02643 -0.05497 169 4XZ -0.02658 -0.00168 -0.03912 0.00306 -0.00249 170 4YZ 0.02741 -0.04145 0.01845 0.04961 -0.00182 171 21 C 1S -0.02603 -0.01407 0.04802 -0.02433 0.00090 172 2S -0.22640 0.03929 -0.15527 0.08034 0.25041 173 2PX -0.10448 0.10465 0.10115 0.40235 0.23814 174 2PY -0.07693 -0.01201 0.11741 0.05208 0.09305 175 2PZ 0.22130 -0.05849 -0.34789 -0.36278 -0.24676 176 3S 0.50728 -0.05332 0.08979 -0.09808 -0.53311 177 3PX 0.71612 -0.33468 -0.14994 -0.78033 -0.45977 178 3PY 0.04328 -0.03177 -0.31653 -0.06179 -0.17127 179 3PZ -0.37136 0.20227 0.86844 0.57515 0.44126 180 4XX -0.03281 0.00133 0.03864 -0.15751 -0.09552 181 4YY -0.06152 0.01360 -0.05845 0.04856 0.03455 182 4ZZ 0.01410 -0.02820 0.05078 0.09127 0.08708 183 4XY -0.02344 -0.00104 -0.01889 0.01227 0.00754 184 4XZ 0.04679 -0.00689 0.00815 0.04253 0.02096 185 4YZ -0.03799 0.02144 -0.05110 -0.03357 -0.01050 186 22 H 1S -0.32119 -0.05735 0.26507 -0.71546 -0.36278 187 2S -0.42060 0.25276 0.09150 1.26633 0.89397 188 23 H 1S -0.06723 -0.16721 0.44505 0.33225 0.31359 189 2S 0.06444 -0.01769 -0.84695 -0.75461 -0.52065 91 92 93 94 95 V V V V V Eigenvalues -- 0.82830 0.83647 0.85385 0.87522 0.87747 1 1 C 1S -0.00075 -0.01954 -0.00602 -0.01608 0.00182 2 2S 0.03671 0.10065 0.02642 0.27855 0.20818 3 2PX 0.07557 -0.00665 0.01600 0.19501 -0.61004 4 2PY 0.07648 -0.21033 0.03775 0.03588 -0.07829 5 2PZ 0.03980 0.07730 -0.03590 0.01549 0.28457 6 3S 0.05062 0.33779 -0.77811 0.02683 -0.33522 7 3PX -0.79335 0.22196 0.08611 -0.73028 1.46380 8 3PY -0.47560 1.13997 -0.42800 0.02931 0.65775 9 3PZ -0.34570 -0.31703 0.22121 0.10604 -0.90271 10 4XX 0.03319 -0.03368 0.00958 -0.01467 0.04356 11 4YY -0.00262 0.04345 -0.02681 0.07173 0.01818 12 4ZZ -0.02641 -0.00404 -0.00677 -0.01255 -0.02392 13 4XY -0.03300 -0.01992 0.00005 0.03832 0.01861 14 4XZ 0.03766 0.07421 -0.03808 0.04249 0.04516 15 4YZ -0.01421 -0.00161 0.01937 -0.02217 -0.02786 16 2 C 1S 0.01236 -0.00035 0.00721 0.02144 -0.00114 17 2S -0.16523 0.05262 -0.20542 -0.08516 0.07645 18 2PX -0.06703 -0.04904 0.04126 -0.01953 -0.10008 19 2PY -0.31685 -0.01646 0.08354 -0.12200 -0.01113 20 2PZ -0.05790 0.20191 -0.07955 -0.00846 0.18508 21 3S -0.57083 -0.57757 1.34505 0.23724 -0.06088 22 3PX 0.88837 -0.11723 -0.36760 0.07448 -0.45329 23 3PY 1.14391 0.17355 -0.98094 0.49674 0.15528 24 3PZ 0.66675 -1.02892 0.48115 -0.23740 -0.78442 25 4XX -0.01141 -0.02889 0.01280 -0.02681 0.00523 26 4YY -0.03508 0.00316 0.01045 0.01944 -0.00203 27 4ZZ 0.00180 0.02736 -0.02099 0.01718 0.01121 28 4XY 0.02917 0.05951 0.03423 0.02318 0.01599 29 4XZ -0.04083 -0.01660 0.02387 0.01028 0.00674 30 4YZ -0.03427 -0.00051 0.03718 0.00591 0.00796 31 3 C 1S -0.00255 -0.01532 -0.00796 0.00125 -0.00872 32 2S 0.03993 0.00198 0.03866 0.13946 -0.22395 33 2PX 0.02915 -0.06880 0.03686 -0.16514 -0.05833 34 2PY 0.15742 -0.19921 0.08908 -0.05650 -0.14788 35 2PZ -0.07373 -0.27114 0.12841 0.10688 -0.09987 36 3S 0.64329 0.70088 -1.11312 -0.41529 0.77341 37 3PX -0.13411 0.29778 -0.21096 -0.21511 0.55192 38 3PY -0.03167 0.70205 -0.90869 0.30635 0.43439 39 3PZ 0.61860 0.64718 -0.68426 -0.46791 0.71665 40 4XX 0.00176 0.00934 0.01684 -0.00114 0.02238 41 4YY 0.03700 -0.03324 -0.06730 -0.00805 -0.03314 42 4ZZ -0.03492 0.03248 0.02325 0.03400 -0.00901 43 4XY 0.01582 -0.01183 0.00117 0.00900 0.00811 44 4XZ 0.01095 0.00539 -0.00948 0.00174 -0.00979 45 4YZ 0.00008 -0.02709 0.01063 -0.01372 -0.03895 46 4 C 1S 0.00778 -0.00705 0.01416 -0.01485 0.00289 47 2S -0.02273 0.08142 -0.18006 0.36222 0.10460 48 2PX -0.45213 0.20687 -0.06786 -0.43397 0.09822 49 2PY 0.00484 -0.09737 0.01168 -0.11674 -0.12098 50 2PZ 0.23201 -0.26937 0.03296 0.39530 -0.16847 51 3S -0.67672 -0.05625 0.70342 -0.30524 -0.53886 52 3PX 1.30543 -0.13586 -0.12321 0.98907 -0.36717 53 3PY -0.07153 0.05478 0.07166 -0.06910 0.50458 54 3PZ -0.53654 1.13167 -0.34309 -1.07510 1.07664 55 4XX 0.00398 -0.02733 0.01942 0.00820 0.00920 56 4YY -0.03633 0.04991 -0.02170 0.04069 0.01271 57 4ZZ 0.01657 -0.01250 -0.00322 0.00512 -0.00789 58 4XY 0.01980 0.03663 -0.01185 -0.06208 -0.00058 59 4XZ -0.04176 0.00423 0.00837 0.06155 -0.03379 60 4YZ -0.00236 0.02344 -0.02309 0.07841 0.03178 61 5 H 1S 0.15160 -0.09967 -0.02380 -0.11106 0.25645 62 2S 0.40628 -0.20920 0.14346 0.39080 -0.91031 63 6 H 1S -0.05539 -0.30723 0.15548 -0.30294 -0.22975 64 2S 0.08865 0.39923 -0.13415 0.05156 1.25102 65 7 H 1S 0.04123 -0.23587 0.13522 0.09254 0.02601 66 2S -0.66661 0.25846 -0.14570 -0.74646 0.45266 67 8 H 1S 0.15079 -0.09050 0.07585 -0.54260 0.01400 68 2S 0.47663 -0.43137 -0.02447 1.42460 -0.30503 69 9 C 1S 0.00250 0.01920 -0.00245 0.00291 0.01424 70 2S -0.05080 -0.05142 -0.17116 -0.02514 -0.13932 71 2PX 0.02957 0.03696 0.02949 0.04904 0.07803 72 2PY -0.44809 -0.37565 -0.41328 -0.05001 -0.26730 73 2PZ 0.15530 0.28854 0.04418 -0.06052 -0.01537 74 3S -1.33512 -1.45140 -0.27517 0.69059 0.64314 75 3PX -0.61728 -0.51420 -0.34697 0.18005 0.00634 76 3PY 2.21244 2.30568 1.69469 -0.43283 0.44579 77 3PZ -0.58996 -0.93841 -0.11964 0.34496 -0.01691 78 4XX -0.00764 0.03031 -0.02582 0.02853 -0.04264 79 4YY -0.05917 -0.06253 -0.02754 0.02500 0.03518 80 4ZZ -0.01034 -0.00874 -0.02231 -0.01212 -0.01239 81 4XY -0.05211 -0.01126 -0.01366 -0.03642 -0.01764 82 4XZ -0.03781 0.00683 -0.01590 0.04731 -0.02066 83 4YZ -0.01384 -0.04087 -0.03654 -0.01963 -0.01638 84 10 H 1S 0.01613 0.08993 0.12988 0.08151 0.20165 85 2S -1.22353 -1.46823 -1.10385 0.08710 -0.59505 86 11 C 1S -0.00470 -0.01270 -0.00357 0.02997 0.00905 87 2S -0.25355 0.05108 -0.17070 -0.33973 -0.33760 88 2PX -0.17402 -0.24202 -0.15508 0.22845 0.19056 89 2PY -0.18291 -0.23174 -0.12493 0.10440 0.15575 90 2PZ -0.25637 -0.39397 -0.03968 0.19696 0.27014 91 3S 1.61796 1.36801 1.29074 0.20899 0.90061 92 3PX 0.97229 1.34503 0.58240 -0.75307 -0.75551 93 3PY 1.27358 1.35117 0.65922 -0.51349 -0.65585 94 3PZ 1.41639 2.04584 0.54088 -1.00432 -0.91601 95 4XX -0.04462 0.03312 -0.02877 0.00313 -0.02676 96 4YY 0.04618 0.05952 0.03368 -0.04054 -0.01412 97 4ZZ -0.00382 0.00463 -0.01188 0.01105 -0.02968 98 4XY 0.05210 -0.03215 0.01678 0.01598 0.02900 99 4XZ -0.00565 0.01216 -0.01299 0.03233 -0.00776 100 4YZ 0.02383 0.01355 0.03583 0.01192 0.03147 101 12 H 1S 0.04221 -0.13517 -0.03271 0.22158 0.04378 102 2S 1.04403 1.59332 0.35586 -1.15539 -1.19315 103 13 H 1S 0.04667 -0.19952 -0.01973 -0.03337 -0.10612 104 2S -0.14944 0.63327 -0.33759 0.20291 0.46884 105 14 H 1S 0.09886 0.03143 0.00625 0.14423 -0.07399 106 2S -0.80290 0.08360 0.11929 -0.42014 0.16744 107 15 C 1S 0.00939 0.00763 -0.02801 0.00036 0.00918 108 2S 0.16672 -0.04158 0.03607 0.08317 -0.22712 109 2PX 0.20872 -0.01153 -0.31513 -0.07230 0.14316 110 2PY 0.18763 0.02427 -0.15181 0.07286 0.01631 111 2PZ 0.22145 -0.00045 -0.54923 -0.09448 0.26384 112 3S -0.88908 -0.23008 1.43984 -0.69260 0.33603 113 3PX -0.73542 -0.14718 1.46752 0.18066 -0.41418 114 3PY -0.65796 0.12506 0.91849 0.06678 -0.43573 115 3PZ -1.15128 -0.30292 2.30834 0.31049 -0.65767 116 4XX 0.00584 -0.01613 0.00116 0.02868 0.02704 117 4YY -0.01518 -0.00520 0.05916 -0.00887 -0.03627 118 4ZZ 0.01604 0.00785 -0.01286 -0.01299 -0.02783 119 4XY -0.01803 -0.02046 0.01315 -0.00004 0.02883 120 4XZ 0.01640 -0.00050 -0.02940 0.01224 0.01746 121 4YZ -0.03530 0.02246 0.00713 -0.00112 0.02322 122 16 H 1S 0.06972 0.09526 -0.34942 0.03354 0.19815 123 2S -0.73304 -0.19408 1.71476 0.29385 -0.72429 124 17 C 1S -0.01191 0.00849 0.02300 0.00923 0.00703 125 2S -0.11747 -0.07902 -0.15087 -0.16104 -0.04571 126 2PX 0.01911 -0.05769 0.10725 0.09155 0.10213 127 2PY 0.26546 -0.02099 -0.57563 -0.01321 -0.18442 128 2PZ -0.06904 0.03602 0.42332 0.10657 0.10160 129 3S 1.82075 -0.34104 -1.04407 0.18499 -0.06774 130 3PX 0.46900 -0.10882 -0.37696 -0.28927 -0.55617 131 3PY -1.37535 -0.10336 2.64861 -0.09834 0.03249 132 3PZ 0.88536 0.06213 -1.37755 -0.23015 -0.42141 133 4XX 0.00404 -0.00252 -0.02776 -0.00285 -0.00920 134 4YY 0.01207 0.01477 -0.03673 0.00833 0.03512 135 4ZZ 0.00178 -0.02185 0.00343 -0.03319 -0.03376 136 4XY 0.02264 -0.00033 -0.03524 -0.02898 -0.04644 137 4XZ 0.00183 -0.00385 -0.00518 0.00564 0.00237 138 4YZ 0.01679 -0.04771 -0.04080 -0.02519 -0.00879 139 18 H 1S -0.09286 0.15000 0.30462 0.19312 0.13001 140 2S 0.83366 -0.07029 -1.79823 -0.32425 -0.42878 141 19 O 1S -0.00743 0.01585 -0.00357 -0.00741 -0.00753 142 2S 0.08833 -0.02820 0.15341 -0.17431 0.05198 143 2PX 0.15651 -0.05553 0.01966 -0.05682 -0.00301 144 2PY -0.12920 0.14461 -0.10589 0.06286 -0.07591 145 2PZ -0.12046 -0.06094 0.02719 -0.09792 0.03475 146 3S -0.28190 -0.66631 -0.32877 0.37390 0.20749 147 3PX -0.16054 0.30476 -0.00274 -0.04231 -0.02446 148 3PY 0.06586 -0.45845 0.11693 0.02825 0.31059 149 3PZ 0.18527 -0.08155 0.03882 0.03964 0.09920 150 4XX 0.04128 -0.01765 0.05004 -0.06414 0.00734 151 4YY -0.00110 -0.03130 0.02671 -0.05422 0.01518 152 4ZZ 0.02622 0.01702 0.05251 -0.05599 0.02994 153 4XY 0.03174 0.02608 0.01874 -0.03565 0.01024 154 4XZ -0.01731 -0.01417 0.00869 -0.03276 0.02850 155 4YZ 0.01734 -0.00443 0.01311 -0.00786 0.01344 156 20 O 1S -0.01100 -0.00172 -0.00564 0.00659 -0.00865 157 2S 0.06265 -0.11495 0.00375 -0.16769 0.04506 158 2PX 0.10648 -0.03652 0.08791 -0.12970 0.07462 159 2PY 0.06845 -0.01676 0.00989 -0.05627 0.12455 160 2PZ 0.12435 -0.04175 0.03403 -0.14606 0.01184 161 3S 0.45220 0.44821 0.22816 -0.04424 0.05796 162 3PX -0.31558 -0.05555 -0.11910 0.27427 -0.16419 163 3PY -0.31039 -0.01050 -0.21828 0.14598 -0.33227 164 3PZ -0.18379 -0.09547 -0.07071 0.18394 -0.01242 165 4XX 0.01233 -0.03340 -0.01397 -0.06761 0.02702 166 4YY 0.04933 -0.04727 0.03085 -0.04953 0.01771 167 4ZZ 0.01416 -0.01364 -0.00701 -0.04030 -0.00414 168 4XY 0.01740 0.04708 0.01004 0.02562 -0.01033 169 4XZ 0.02311 0.01643 -0.00397 -0.00181 -0.00724 170 4YZ 0.03813 0.01996 0.01975 0.00088 -0.01041 171 21 C 1S 0.01011 -0.00663 0.00983 -0.02649 -0.01081 172 2S 0.08602 -0.26789 0.14419 -0.30991 0.36515 173 2PX -0.18174 0.24204 -0.03501 0.06727 -0.04405 174 2PY -0.05808 0.01261 0.00427 0.05652 -0.09043 175 2PZ 0.15900 -0.33039 0.01290 0.00306 0.23437 176 3S -0.26007 0.60264 -0.37772 0.66186 -0.94094 177 3PX 0.58258 -0.74770 0.14505 -0.25892 0.24563 178 3PY 0.07135 -0.03006 -0.07106 -0.14212 0.20852 179 3PZ -0.24135 0.85535 0.05642 -0.05110 -0.52481 180 4XX 0.02267 0.01437 0.01085 0.00712 -0.00058 181 4YY -0.02160 -0.02833 -0.00066 -0.01699 0.02637 182 4ZZ 0.00467 -0.01654 0.00867 -0.05981 -0.02090 183 4XY -0.01151 0.01185 -0.01024 -0.01129 0.01756 184 4XZ 0.01352 -0.00587 0.00979 -0.01669 0.01402 185 4YZ -0.00618 0.01376 -0.00423 0.01384 0.01717 186 22 H 1S 0.13521 0.02232 0.05568 -0.02348 -0.09501 187 2S -0.40809 0.41797 0.00231 -0.08110 0.04355 188 23 H 1S -0.02210 -0.03375 0.02626 -0.21186 -0.22579 189 2S 0.27884 -0.68419 0.03607 0.01768 0.86603 96 97 98 99 100 V V V V V Eigenvalues -- 0.88123 0.88570 0.89677 0.90288 0.91504 1 1 C 1S 0.01225 -0.01162 0.00453 0.00671 -0.01249 2 2S 0.06098 0.24757 -0.17896 0.17709 0.14443 3 2PX 0.10604 0.16755 0.06706 -0.54031 -0.13762 4 2PY 0.02150 0.08153 0.12707 0.07052 0.16946 5 2PZ 0.04126 0.16171 -0.24911 0.14951 0.04030 6 3S -0.46237 -0.62413 0.36085 -0.48941 -0.00191 7 3PX -0.28324 -0.30439 -0.12899 0.93487 0.75496 8 3PY -0.38377 -0.40021 -1.04442 -0.45316 -1.29430 9 3PZ 0.04014 -0.36120 0.49722 -0.37922 0.32821 10 4XX 0.02130 -0.00858 -0.01177 0.05237 -0.05197 11 4YY 0.00964 0.06041 -0.04784 0.00492 0.00724 12 4ZZ -0.01469 -0.03296 0.03571 -0.02084 0.06074 13 4XY 0.01691 0.01166 0.00382 0.00888 0.02619 14 4XZ -0.05934 -0.03150 -0.03240 0.07853 0.02357 15 4YZ 0.00594 -0.01732 0.01862 0.00507 0.03661 16 2 C 1S -0.00919 -0.02758 -0.00990 0.00613 -0.00798 17 2S 0.06276 0.32137 -0.17305 0.07240 -0.11732 18 2PX 0.13415 0.07210 -0.19312 -0.12750 -0.20452 19 2PY 0.14477 0.46639 -0.19586 0.01364 -0.03218 20 2PZ -0.02293 0.11292 -0.23828 -0.04507 -0.25284 21 3S 0.07691 -0.38403 0.00534 -0.19011 -0.36593 22 3PX -0.21321 -0.26223 0.85246 0.30733 0.76872 23 3PY -0.77274 -1.29549 0.21844 -0.23756 -0.10668 24 3PZ 0.32103 -0.29109 1.23671 0.47651 1.43764 25 4XX 0.01930 0.03891 -0.01424 -0.03033 -0.04923 26 4YY 0.00054 -0.07663 0.04185 0.02391 0.06143 27 4ZZ 0.00174 0.06731 -0.06862 0.01253 -0.04949 28 4XY -0.01900 -0.05140 -0.01865 0.03598 -0.03139 29 4XZ 0.01398 -0.00114 -0.03197 -0.02304 -0.03693 30 4YZ 0.02487 -0.03783 -0.00591 0.00150 -0.01656 31 3 C 1S -0.00610 0.02487 -0.00189 0.01314 0.01409 32 2S 0.23463 -0.36927 0.09120 0.09846 0.08470 33 2PX 0.06616 0.18261 0.10422 0.20909 0.14022 34 2PY -0.36420 0.42578 -0.32820 0.16309 -0.31019 35 2PZ 0.02787 0.23443 0.02066 0.04183 0.18136 36 3S 0.37442 0.68675 0.31347 -0.08828 0.19367 37 3PX -0.26183 -0.48099 -0.39192 -0.57373 -1.04889 38 3PY 1.34297 -0.88404 1.42883 -0.27308 1.42297 39 3PZ -0.19356 -0.71415 -0.30100 -0.28445 -1.57351 40 4XX -0.01731 -0.06387 0.02901 -0.01708 -0.03516 41 4YY 0.03375 0.07023 0.02352 0.03229 0.05470 42 4ZZ 0.04207 -0.03755 -0.01934 0.00381 0.01638 43 4XY -0.04805 0.03956 -0.02357 0.04278 -0.02103 44 4XZ -0.01153 0.00274 0.01258 0.02682 -0.01350 45 4YZ -0.05502 0.05776 -0.02867 0.00897 -0.02377 46 4 C 1S 0.00543 0.00573 0.00570 0.00995 0.00741 47 2S 0.17774 -0.08137 0.05307 0.09484 -0.08625 48 2PX -0.15884 -0.09659 0.15134 -0.14355 0.01933 49 2PY -0.03230 0.18581 0.07077 0.13015 0.20345 50 2PZ 0.26818 -0.04189 -0.00959 -0.01728 0.18893 51 3S -0.50643 0.48131 -0.46267 0.10398 0.69445 52 3PX 0.21292 -0.02093 -0.47833 0.10328 -0.73468 53 3PY -0.10120 -0.60962 -0.52096 -0.40541 -1.13906 54 3PZ -0.60021 -0.05777 -0.45018 -0.10762 -1.22216 55 4XX 0.06369 0.00648 0.00150 -0.00965 0.02256 56 4YY -0.01623 0.00749 -0.03167 0.02064 0.01311 57 4ZZ -0.01999 -0.01094 0.03297 0.02283 -0.02565 58 4XY -0.01731 -0.03783 0.02159 -0.02552 -0.02872 59 4XZ 0.01634 0.02327 -0.02417 0.01984 0.03990 60 4YZ 0.05875 -0.01459 -0.01135 -0.02995 -0.00373 61 5 H 1S 0.03425 -0.15204 -0.02619 0.34505 -0.25438 62 2S 0.35207 0.59816 0.04006 -0.68094 -0.36405 63 6 H 1S 0.18706 -0.03636 0.27220 -0.24180 -0.09617 64 2S -0.20866 0.28811 -0.53770 1.02379 0.34916 65 7 H 1S 0.25867 0.14794 -0.00026 0.06229 0.22240 66 2S -0.29192 -0.44406 0.28019 -0.23468 -0.33847 67 8 H 1S -0.20875 -0.10865 0.18135 0.02114 -0.08499 68 2S 0.69743 -0.14245 -0.22969 -0.06124 0.02780 69 9 C 1S -0.01220 0.01679 0.00705 0.00915 0.01193 70 2S 0.16194 -0.31403 -0.43007 0.13060 -0.19650 71 2PX 0.00745 0.01970 0.00748 0.14500 0.04604 72 2PY 0.15423 -0.09435 -0.15318 0.05839 -0.20809 73 2PZ -0.00168 0.28427 0.13254 0.01888 0.14415 74 3S -0.35748 0.45767 1.36825 -0.66192 0.45050 75 3PX -0.05733 -0.24858 0.02077 -0.42465 -0.15446 76 3PY -0.32841 0.77476 0.09646 0.18653 0.66539 77 3PZ 0.00764 -0.91620 -0.36152 -0.34869 -0.49389 78 4XX 0.00842 -0.01630 -0.04170 -0.00157 -0.03009 79 4YY -0.03262 0.01279 0.03305 -0.02199 0.00507 80 4ZZ 0.03149 -0.03269 -0.03403 0.03574 -0.00666 81 4XY 0.04961 -0.01523 -0.05192 0.03583 0.03814 82 4XZ -0.00380 -0.00869 0.01041 0.00651 -0.00825 83 4YZ 0.03563 -0.02306 -0.01978 0.03923 -0.01214 84 10 H 1S -0.16690 0.13884 0.19457 -0.18564 0.15350 85 2S 0.49633 -0.99692 -0.68317 0.15528 -0.68880 86 11 C 1S -0.01045 -0.00804 0.00581 -0.00597 0.00015 87 2S 0.46832 -0.05079 -0.15407 0.32925 0.21585 88 2PX -0.11628 0.01602 0.12585 0.11241 -0.03278 89 2PY -0.10623 0.17029 0.20185 0.00241 0.03976 90 2PZ -0.30542 -0.07528 0.19955 -0.13685 -0.07891 91 3S -1.21220 0.40235 0.15541 -0.47572 -0.23786 92 3PX 0.38475 0.21879 -0.45798 0.11877 0.22529 93 3PY 0.39028 -0.24582 -0.72718 0.24860 -0.10552 94 3PZ 0.66908 0.65845 -0.48398 0.66330 0.42775 95 4XX -0.00265 0.02078 0.01048 0.01175 0.00419 96 4YY 0.05114 -0.02745 -0.04475 0.04547 0.03173 97 4ZZ 0.00913 0.01296 0.00709 0.00130 -0.00196 98 4XY -0.03232 0.01465 0.03462 -0.03947 -0.02920 99 4XZ -0.05408 0.02659 0.07033 0.00478 -0.02759 100 4YZ -0.04426 0.01193 0.02461 -0.03535 0.01015 101 12 H 1S -0.28502 0.10878 0.22087 -0.15819 -0.10841 102 2S 1.18653 0.05967 -0.92466 0.81829 0.44662 103 13 H 1S -0.20565 0.41940 -0.07544 0.26054 0.07214 104 2S 0.84054 -1.32050 0.75640 -0.46037 0.31110 105 14 H 1S -0.07619 -0.41895 0.07229 0.14430 0.11364 106 2S 0.44859 1.44829 -0.56575 -0.12148 -0.39339 107 15 C 1S 0.01256 0.00992 -0.00228 -0.00481 -0.01064 108 2S -0.09623 -0.16480 -0.19797 0.21872 0.05563 109 2PX 0.38076 0.10072 0.20015 -0.06839 -0.00045 110 2PY -0.13974 -0.01412 -0.11615 -0.06071 -0.37140 111 2PZ 0.36962 0.15081 0.31986 -0.22029 -0.11484 112 3S 0.08707 0.42436 -0.14831 -0.19880 -0.89317 113 3PX -1.07177 -0.03920 -0.76673 0.44477 -0.40703 114 3PY 0.85342 0.10343 0.74564 0.51590 2.15765 115 3PZ -1.05939 -0.03739 -1.06561 0.65434 -0.08843 116 4XX 0.00286 0.01332 -0.00845 0.03491 0.00672 117 4YY -0.04398 -0.05029 -0.03722 0.01954 0.00084 118 4ZZ 0.01204 0.02561 -0.01266 -0.02081 -0.02171 119 4XY 0.03740 0.01118 0.04259 -0.00823 0.01973 120 4XZ 0.04430 0.06000 -0.00811 0.00422 -0.03492 121 4YZ 0.06339 0.01925 0.02180 0.00141 0.03540 122 16 H 1S 0.26129 0.21369 0.13552 -0.05062 -0.05475 123 2S -1.17390 -0.41882 -0.82747 0.63853 0.18607 124 17 C 1S 0.01698 -0.00043 0.00723 0.00366 -0.00321 125 2S -0.06619 -0.07648 -0.38106 0.02503 0.19451 126 2PX 0.10962 -0.02311 -0.13171 0.03978 -0.41154 127 2PY -0.35896 -0.10994 -0.21026 -0.08444 0.13570 128 2PZ 0.19505 0.06360 -0.07570 -0.08172 -0.43648 129 3S 0.12036 -0.20189 1.46546 -0.00924 -0.53516 130 3PX 0.06169 -0.19668 0.78385 0.10150 1.66885 131 3PY 1.10953 0.42313 0.57146 0.51888 0.24667 132 3PZ -0.30142 -0.32997 0.68387 0.33848 1.61252 133 4XX -0.03561 0.00447 -0.01686 0.02979 0.04532 134 4YY 0.04651 -0.01431 -0.02126 -0.01546 -0.03900 135 4ZZ -0.01814 -0.01785 0.01125 -0.01304 0.04450 136 4XY -0.03822 0.01273 -0.02993 -0.01344 0.00350 137 4XZ 0.00677 -0.01805 0.01959 0.01949 0.02256 138 4YZ -0.06215 0.01798 -0.00506 0.00944 0.02008 139 18 H 1S 0.27856 -0.00193 0.02827 0.07711 -0.21401 140 2S -0.99068 -0.24142 -0.22527 -0.13014 1.07008 141 19 O 1S 0.00356 0.00080 -0.00403 0.00911 0.00369 142 2S 0.06250 -0.01809 -0.12374 -0.15469 0.08537 143 2PX 0.02578 -0.09378 0.00480 0.00073 -0.06001 144 2PY 0.01199 -0.00322 0.12955 0.24187 -0.00527 145 2PZ 0.04861 0.08695 0.04173 0.08133 0.06285 146 3S -0.12517 -0.23896 0.18013 0.00669 -0.22229 147 3PX -0.09679 0.20703 -0.01713 -0.06236 0.13787 148 3PY -0.09125 -0.02244 -0.06212 -0.44063 0.01240 149 3PZ -0.08454 -0.09980 -0.07245 -0.12104 -0.03543 150 4XX 0.05197 -0.01529 -0.07376 -0.03895 0.03663 151 4YY -0.02226 0.01494 0.02450 -0.06094 -0.01283 152 4ZZ 0.02662 -0.03076 -0.08409 -0.05027 0.05447 153 4XY 0.00271 0.00710 -0.00720 -0.01485 0.00515 154 4XZ 0.02568 -0.02134 -0.03108 0.00612 0.03766 155 4YZ -0.00432 0.01059 -0.00088 -0.00916 0.01385 156 20 O 1S 0.00620 -0.00929 -0.00731 -0.00005 -0.00073 157 2S 0.02875 -0.04248 -0.10310 -0.10090 -0.04212 158 2PX -0.00792 0.08412 0.05186 -0.01203 0.08578 159 2PY -0.04871 0.05053 -0.06428 -0.17436 0.02622 160 2PZ 0.01379 -0.09944 -0.08007 -0.01969 -0.12600 161 3S -0.01933 0.37453 0.07766 0.20668 0.22911 162 3PX 0.03116 -0.20385 -0.12156 -0.21472 -0.09568 163 3PY 0.10882 -0.12559 0.05702 0.29481 -0.12629 164 3PZ 0.06588 0.05561 0.06368 -0.00626 0.14685 165 4XX 0.01897 -0.03472 -0.04494 -0.00014 -0.00266 166 4YY 0.00379 -0.01100 -0.03745 -0.07199 -0.00949 167 4ZZ 0.01371 -0.00142 -0.04326 -0.03513 -0.00849 168 4XY -0.02369 0.01446 0.02593 0.00148 -0.01498 169 4XZ 0.01248 0.00831 -0.02880 0.01528 -0.00503 170 4YZ -0.02759 0.00995 0.04070 -0.01530 -0.03889 171 21 C 1S 0.00839 -0.00248 0.00502 -0.00017 -0.00313 172 2S 0.18800 -0.11033 -0.63606 -0.59570 0.49854 173 2PX -0.06164 0.05584 -0.20158 -0.40781 0.15672 174 2PY -0.00053 0.04356 0.08512 -0.01007 -0.04552 175 2PZ 0.12392 -0.10610 -0.22613 0.02959 0.12731 176 3S -0.34285 0.23776 1.57873 1.65675 -1.25120 177 3PX 0.14618 -0.11625 0.27384 0.58655 -0.35502 178 3PY -0.00972 -0.12742 -0.12765 0.23696 0.07272 179 3PZ -0.38421 0.31051 0.39129 -0.48434 -0.25632 180 4XX -0.01057 -0.00136 -0.01088 -0.02612 0.02302 181 4YY 0.03742 -0.02998 -0.06623 -0.00448 0.05621 182 4ZZ 0.01596 0.01320 0.02127 -0.00823 -0.03097 183 4XY 0.00344 -0.02515 -0.01026 0.02315 0.00233 184 4XZ -0.01407 0.00775 0.01002 -0.03226 -0.01266 185 4YZ 0.01931 0.01264 -0.03425 0.00930 0.05460 186 22 H 1S -0.01432 -0.01050 0.21109 0.24128 -0.07898 187 2S -0.06231 0.09299 -0.59210 -1.05662 0.48872 188 23 H 1S 0.01025 0.03336 0.32074 0.17913 -0.30944 189 2S 0.31366 -0.35277 -0.93681 -0.08001 0.80781 101 102 103 104 105 V V V V V Eigenvalues -- 0.93241 0.94811 0.95291 0.97987 1.02053 1 1 C 1S 0.01489 0.01854 -0.02273 -0.00571 -0.00201 2 2S -0.33200 -0.47029 -0.03601 0.38896 0.15031 3 2PX -0.13568 -0.03974 -0.08611 0.21614 -0.01236 4 2PY -0.12773 0.01312 0.03969 0.07455 0.02403 5 2PZ -0.20589 -0.14751 -0.14557 0.22168 0.12901 6 3S 0.90605 0.84735 0.55527 -1.31385 -0.19841 7 3PX 0.62613 -0.11908 0.27378 -1.06443 0.39516 8 3PY 0.92881 -0.49090 -0.36230 -0.45016 0.05515 9 3PZ 0.01085 0.40745 0.39476 -0.20994 -0.34890 10 4XX -0.01621 0.04457 -0.05932 0.00896 -0.04501 11 4YY -0.04480 -0.01943 0.03111 0.05221 0.03419 12 4ZZ 0.03366 -0.06802 0.00189 -0.02149 0.03096 13 4XY -0.00030 0.00528 -0.01493 0.00354 -0.04478 14 4XZ -0.04917 -0.00424 0.01890 0.04036 -0.07277 15 4YZ 0.00518 0.02538 0.03717 -0.01929 0.00356 16 2 C 1S 0.00458 -0.00855 0.00003 -0.00325 -0.01019 17 2S 0.08524 0.21242 -0.60180 0.26067 -0.36403 18 2PX 0.16195 -0.07475 -0.16243 0.06242 0.23294 19 2PY -0.15108 0.31573 -0.32175 0.07781 -0.08429 20 2PZ -0.00522 -0.00136 -0.16956 -0.14783 0.07944 21 3S -0.38291 -1.29077 1.49247 -1.30720 2.19037 22 3PX -0.84577 0.59263 0.20155 0.87132 -1.22653 23 3PY 0.53803 -0.89865 0.61838 -0.50063 0.58228 24 3PZ -0.50835 0.65624 0.27944 0.81674 -0.87116 25 4XX -0.00885 0.03375 -0.04607 -0.01014 0.02094 26 4YY 0.04968 -0.03450 0.00961 0.02664 -0.04748 27 4ZZ -0.04111 0.00666 -0.03984 -0.01390 0.00025 28 4XY -0.02291 -0.00543 0.05305 0.04042 -0.04244 29 4XZ 0.03029 -0.04240 -0.02474 0.02334 0.03594 30 4YZ 0.04278 -0.00266 0.01240 -0.01898 -0.00569 31 3 C 1S 0.00021 0.01414 0.00397 -0.00164 0.00468 32 2S -0.47769 0.03756 -0.42332 -0.33161 -0.01421 33 2PX -0.18937 0.12524 0.10545 0.09921 -0.06136 34 2PY 0.33294 -0.02690 0.30529 0.02061 -0.13258 35 2PZ 0.02693 0.12810 0.16692 0.15826 -0.04170 36 3S 1.06868 0.63787 0.91100 1.98061 -0.28109 37 3PX 0.77815 -0.82252 -0.66182 -1.00956 0.27569 38 3PY -1.09907 0.42567 -0.16182 0.49428 0.10326 39 3PZ 0.28017 -0.96233 -1.12860 -0.88770 0.14527 40 4XX -0.06550 0.00028 -0.06971 0.07141 -0.00904 41 4YY -0.04014 0.02162 0.03154 -0.03124 -0.01144 42 4ZZ 0.03721 0.01335 -0.02438 -0.06633 0.02490 43 4XY 0.00150 -0.00472 0.01315 -0.00789 0.00068 44 4XZ -0.04474 0.05814 -0.00342 0.03743 -0.00835 45 4YZ 0.03019 -0.01689 0.03990 -0.04433 -0.00965 46 4 C 1S -0.01642 -0.02294 -0.02051 -0.00166 0.00630 47 2S 0.26264 0.67955 0.15236 -0.05116 0.26465 48 2PX -0.09963 0.14427 0.15362 -0.01138 -0.01467 49 2PY -0.11384 -0.24819 0.07058 -0.01054 -0.22934 50 2PZ -0.04144 0.23215 -0.04172 0.03901 0.11448 51 3S -0.64722 -1.13983 0.25334 0.30964 -0.95925 52 3PX 0.05950 -0.26401 -0.64060 0.43139 -0.26651 53 3PY 0.80460 -0.05950 -0.47884 -0.25460 0.53521 54 3PZ 0.69297 -0.81755 -0.48106 -0.45329 -0.07895 55 4XX 0.05428 -0.04286 -0.03715 -0.08058 0.04932 56 4YY 0.02683 0.04025 0.04272 -0.01073 0.00316 57 4ZZ -0.06573 0.07770 -0.00036 0.08368 -0.00809 58 4XY -0.03926 0.01418 0.02731 0.05442 0.04801 59 4XZ 0.04569 0.06707 0.04820 -0.04218 0.02015 60 4YZ 0.00844 -0.00277 -0.00895 -0.00606 0.00518 61 5 H 1S 0.06434 0.37567 -0.20619 -0.07257 -0.31481 62 2S -0.52297 -0.53916 -0.17486 0.99330 0.45351 63 6 H 1S 0.41306 0.21179 -0.16871 -0.34832 0.10795 64 2S -0.52155 -0.50056 -0.04416 0.37617 0.10323 65 7 H 1S 0.07872 -0.51497 -0.29118 -0.33195 -0.08922 66 2S 0.18207 0.78944 0.43973 0.12313 0.67849 67 8 H 1S -0.34770 -0.40009 -0.14442 0.22314 -0.11457 68 2S 0.50199 0.81583 -0.07412 -0.13467 0.42492 69 9 C 1S -0.01123 0.00452 -0.00353 0.00723 -0.00606 70 2S 0.01716 -0.22109 0.08779 0.65259 0.12490 71 2PX 0.02805 0.03005 -0.09512 -0.10838 -0.06716 72 2PY -0.31689 -0.08848 0.18523 -0.03486 -0.18882 73 2PZ -0.00506 0.05694 -0.22095 -0.07853 -0.01752 74 3S 0.43261 0.22006 -0.79295 -1.55460 -1.13513 75 3PX 0.29863 -0.23387 0.11649 0.49544 0.16708 76 3PY 0.18631 0.45040 -0.17577 -0.17030 1.21336 77 3PZ 0.67566 -0.26084 0.32200 0.54407 0.11310 78 4XX -0.00397 -0.03787 0.01743 0.00818 -0.01485 79 4YY 0.00636 -0.00144 -0.02751 0.01851 -0.04678 80 4ZZ -0.00044 -0.00847 0.00409 0.06870 0.02327 81 4XY 0.00038 -0.00782 0.00530 -0.02898 0.01552 82 4XZ 0.05402 -0.02989 -0.05676 0.03975 -0.04931 83 4YZ -0.07133 -0.00842 0.05388 -0.04136 0.04396 84 10 H 1S 0.40126 0.07594 -0.28009 0.20728 -0.10650 85 2S -0.31808 -0.48455 0.64973 0.52043 -0.24927 86 11 C 1S 0.00148 0.00628 -0.01089 -0.00282 0.00899 87 2S -0.01828 0.03554 0.04679 -0.38767 -0.06681 88 2PX -0.09012 0.05343 -0.14058 0.02603 0.14090 89 2PY -0.26420 0.03475 -0.01211 -0.17311 -0.18205 90 2PZ -0.04416 -0.01688 -0.03763 0.00254 0.07586 91 3S 0.00104 0.05865 0.17815 1.05376 1.20377 92 3PX -0.32896 0.12438 0.33418 -0.33773 -0.03103 93 3PY 0.41934 0.06159 0.23455 0.52365 1.03398 94 3PZ -0.52952 0.15643 0.23405 -0.37769 0.40497 95 4XX -0.01604 0.01914 0.02372 -0.05710 0.00076 96 4YY 0.03783 -0.00157 0.01001 0.01172 0.05246 97 4ZZ -0.03177 0.01728 -0.02234 -0.00837 -0.01482 98 4XY -0.02838 0.01509 0.01983 0.00546 0.01226 99 4XZ -0.05350 0.01536 -0.00499 -0.03448 0.03718 100 4YZ 0.00640 0.01042 -0.01548 -0.01357 -0.03588 101 12 H 1S -0.41363 0.09001 -0.00546 -0.15349 0.08443 102 2S 0.01955 0.05073 0.19063 -0.27321 0.21719 103 13 H 1S 0.13893 0.05666 0.35644 -0.01114 -0.02259 104 2S -0.81611 -0.15040 -0.98518 -0.18861 0.20516 105 14 H 1S 0.15551 -0.22284 0.30743 0.01340 -0.17560 106 2S -0.21558 0.75083 -1.13145 0.06234 -0.18712 107 15 C 1S 0.00149 -0.00169 -0.00143 -0.01124 0.01161 108 2S -0.49059 0.20768 -0.35903 -0.36671 0.26637 109 2PX 0.08010 -0.05302 0.03116 0.06079 -0.02674 110 2PY 0.00640 -0.14452 -0.02015 -0.34761 -0.00654 111 2PZ 0.02166 -0.05351 0.10425 0.13042 -0.14049 112 3S 1.53906 -0.66032 0.02992 1.19579 -0.99131 113 3PX -0.26843 -0.04648 -0.02216 -0.39137 0.07647 114 3PY -0.12441 1.43451 0.73700 2.79683 -0.57044 115 3PZ 0.08893 -0.07355 -0.02810 -0.68711 0.42376 116 4XX 0.00287 0.00217 -0.00684 -0.02754 0.02551 117 4YY -0.02532 0.01714 -0.08988 0.01614 0.01094 118 4ZZ -0.03402 -0.00480 0.04009 -0.04024 0.01240 119 4XY -0.01290 0.01508 -0.00475 0.05943 0.01609 120 4XZ -0.00554 -0.01180 0.03612 -0.04856 0.03079 121 4YZ -0.00771 0.01642 0.02315 0.01619 0.01893 122 16 H 1S 0.06389 -0.10242 0.24925 -0.18372 0.04320 123 2S -0.39171 0.28195 -0.35596 -0.32934 0.28270 124 17 C 1S -0.00632 0.00485 0.00163 0.01434 0.00747 125 2S 0.34679 0.00214 -0.36344 0.53113 0.52600 126 2PX -0.08551 -0.08830 0.00881 -0.16594 0.07545 127 2PY 0.08789 -0.01869 -0.15563 -0.24109 0.17105 128 2PZ -0.11988 -0.12409 0.08105 -0.15382 0.07535 129 3S -1.37730 0.08386 0.20735 -1.51668 -2.01834 130 3PX 0.30227 0.76530 0.03578 1.41626 -0.84815 131 3PY -0.49860 0.75810 0.22663 1.69444 -1.07016 132 3PZ 0.15591 0.88586 -0.10854 1.52197 -1.11559 133 4XX 0.01482 0.01040 -0.02377 -0.00927 -0.01193 134 4YY 0.01032 -0.01241 -0.02218 0.02136 0.07034 135 4ZZ 0.01561 0.01997 -0.00660 0.05009 0.00853 136 4XY -0.02342 0.01053 -0.03590 -0.02264 -0.00476 137 4XZ 0.00128 0.01078 0.00166 0.06042 -0.01964 138 4YZ -0.00298 0.01375 -0.08507 -0.03627 -0.00760 139 18 H 1S -0.01467 -0.01600 0.28611 0.13600 -0.01062 140 2S 0.62386 0.12307 -0.57509 0.09771 0.34291 141 19 O 1S -0.00356 0.00276 0.00321 -0.00702 -0.00186 142 2S 0.07822 -0.11685 -0.04835 -0.04991 -0.20458 143 2PX -0.00690 0.17776 0.02517 0.08111 -0.21516 144 2PY 0.01797 0.11682 -0.00048 0.00863 0.21527 145 2PZ 0.11603 -0.20023 0.01585 -0.08763 0.15694 146 3S 0.04012 0.27181 0.08295 0.26829 0.59798 147 3PX -0.20047 -0.11971 0.08547 -0.18106 0.31785 148 3PY 0.05247 -0.13142 -0.06027 0.05701 -0.37964 149 3PZ -0.23046 0.25107 -0.00450 0.12041 -0.13135 150 4XX 0.02511 -0.05442 -0.02074 0.01694 -0.00960 151 4YY -0.01558 0.00077 0.00763 -0.04348 -0.04139 152 4ZZ 0.04769 -0.01993 -0.00700 -0.02260 -0.13990 153 4XY -0.00983 0.02864 0.01945 0.02464 0.02098 154 4XZ 0.03702 -0.00139 -0.01455 -0.01557 0.00561 155 4YZ -0.01157 -0.00668 0.01104 -0.01759 -0.00952 156 20 O 1S 0.01072 -0.00642 -0.00217 0.00648 0.00658 157 2S -0.06946 0.16318 0.10816 0.08451 0.37401 158 2PX -0.12810 -0.01229 0.12210 -0.03787 0.30424 159 2PY -0.03069 0.07480 0.10273 0.05941 0.23076 160 2PZ -0.03597 0.20783 0.11665 -0.08678 -0.10733 161 3S -0.27715 -0.15889 -0.17720 -0.18445 -0.76126 162 3PX 0.38026 -0.10857 -0.16169 0.11128 -0.54157 163 3PY 0.05131 -0.16769 -0.15261 -0.07446 -0.44420 164 3PZ 0.19446 -0.29413 -0.23219 0.15847 0.10174 165 4XX -0.02320 0.07358 0.03863 0.05155 0.11810 166 4YY -0.00686 0.04074 0.03019 0.02387 0.08263 167 4ZZ -0.02856 0.01878 0.04424 0.01463 0.14968 168 4XY 0.04360 -0.01419 -0.01841 0.00384 -0.04995 169 4XZ -0.01010 0.00031 -0.02453 0.01449 0.00851 170 4YZ 0.01055 0.01048 -0.01906 0.05085 -0.02285 171 21 C 1S -0.00123 0.00228 0.00941 0.00315 0.00441 172 2S -0.21740 0.21084 0.21923 -0.06785 -0.06307 173 2PX -0.11619 0.02144 0.15093 -0.07987 -0.21083 174 2PY 0.07412 -0.11141 -0.09302 0.05180 -0.11855 175 2PZ -0.00318 0.02407 -0.01997 -0.01753 -0.08088 176 3S 0.57683 -0.51120 -0.62414 0.19410 0.35263 177 3PX 0.06214 0.03209 -0.13362 0.30842 0.53753 178 3PY -0.26330 0.33677 0.17403 -0.12990 0.45741 179 3PZ -0.12027 -0.01905 0.26517 -0.04686 0.07465 180 4XX 0.00574 0.00754 0.02801 -0.04504 -0.07850 181 4YY -0.01270 0.01690 -0.00364 -0.01872 -0.03167 182 4ZZ -0.01349 -0.00270 0.01105 0.05169 0.10432 183 4XY 0.02442 0.04060 0.00165 0.01812 -0.00944 184 4XZ -0.01302 0.03145 0.02385 -0.00710 -0.01650 185 4YZ 0.00454 -0.02616 -0.00143 -0.02648 0.05231 186 22 H 1S 0.12110 -0.04562 -0.08010 -0.04278 -0.01678 187 2S -0.32594 0.16553 0.35670 -0.14787 -0.29112 188 23 H 1S 0.04421 -0.04278 -0.05015 0.22048 0.26561 189 2S -0.09982 0.26123 0.04330 -0.37866 -0.40867 106 107 108 109 110 V V V V V Eigenvalues -- 1.03595 1.04859 1.07833 1.10777 1.11684 1 1 C 1S 0.00572 0.01149 0.01864 -0.01513 0.00681 2 2S -0.26176 -0.28424 0.22394 -0.36694 0.17258 3 2PX 0.02358 -0.11044 -0.11641 -0.04294 0.08626 4 2PY -0.09977 -0.01717 -0.04606 -0.06650 -0.02104 5 2PZ -0.26676 -0.18837 0.16478 -0.24066 -0.16040 6 3S 0.35975 0.68942 -1.26878 1.93414 0.29233 7 3PX -0.21804 0.43833 0.48250 0.01140 -0.22692 8 3PY -0.01524 -0.03477 0.10512 -0.18788 0.21948 9 3PZ 0.72699 0.30421 -0.01818 0.35563 0.06620 10 4XX 0.07046 0.04107 -0.01092 -0.00611 0.00501 11 4YY -0.05544 -0.02454 -0.01422 -0.03512 0.04981 12 4ZZ -0.05049 -0.04224 0.06791 -0.00343 -0.01993 13 4XY 0.04265 -0.04148 -0.00513 0.06476 -0.02384 14 4XZ 0.05827 0.01741 0.03424 0.06408 -0.00225 15 4YZ 0.00196 0.02059 0.03575 -0.03109 -0.03494 16 2 C 1S -0.00652 -0.00867 -0.00751 -0.01800 0.01618 17 2S 0.18462 -0.05311 0.26266 -0.20294 0.36281 18 2PX 0.00743 0.07059 0.04230 0.08472 0.12775 19 2PY 0.06419 -0.03539 0.11002 -0.19606 -0.12130 20 2PZ -0.13360 -0.02339 -0.08731 0.02345 0.00099 21 3S -1.00217 0.21819 -0.81692 1.81553 -0.56980 22 3PX 0.69309 -0.05900 0.18902 -0.33442 -0.26465 23 3PY -0.62824 0.09005 -0.99869 0.97414 0.62669 24 3PZ 0.81249 0.15285 0.57438 -0.65657 -0.27326 25 4XX 0.00103 -0.02840 -0.03197 0.01160 -0.02301 26 4YY 0.00097 -0.02398 0.10382 -0.04084 0.01054 27 4ZZ 0.00176 0.03873 -0.05070 -0.01018 0.05690 28 4XY 0.03959 0.03109 0.02013 -0.02027 -0.01066 29 4XZ -0.02196 -0.02769 0.00255 0.03721 0.01439 30 4YZ 0.00601 0.00430 0.01936 -0.02617 -0.01105 31 3 C 1S -0.00780 -0.01797 0.00595 0.00212 0.01712 32 2S 0.05950 -0.76679 0.19901 -0.01991 0.40379 33 2PX -0.09163 0.13421 -0.13378 -0.01439 0.08160 34 2PY 0.09846 -0.05354 0.02711 -0.20718 0.00318 35 2PZ -0.00817 0.18481 -0.14036 -0.15641 0.00171 36 3S 0.00661 3.10130 -1.26153 -0.89127 -0.78709 37 3PX 0.35241 -1.09565 0.98554 0.48232 -0.32211 38 3PY -0.30382 0.56567 -0.50975 1.15831 0.02752 39 3PZ 0.50451 -1.50295 1.23562 1.11879 -0.22804 40 4XX 0.04362 -0.02026 0.01508 0.00900 0.02170 41 4YY -0.01922 -0.05969 0.02304 0.06091 -0.00188 42 4ZZ -0.01974 -0.01140 -0.01412 -0.06343 0.02927 43 4XY 0.01473 -0.03882 0.00434 0.03639 0.02133 44 4XZ -0.00623 -0.02570 0.02352 0.00974 0.02595 45 4YZ -0.00724 -0.08740 0.06682 0.09350 -0.03717 46 4 C 1S 0.01579 -0.01288 0.00409 -0.00147 0.00477 47 2S -0.14060 -0.11555 0.51055 -0.06725 0.25101 48 2PX -0.15121 0.04859 0.01699 0.02421 0.11173 49 2PY 0.13080 0.03736 -0.26301 -0.00265 -0.00572 50 2PZ -0.02944 -0.05268 0.19961 0.03080 -0.08362 51 3S 0.09624 0.70328 -1.78251 -0.59335 -0.11864 52 3PX 0.60555 -0.34161 -0.03496 0.28690 -0.32075 53 3PY -0.08324 -0.18999 0.97247 -0.75051 0.10478 54 3PZ 0.16747 -0.04129 0.13571 -0.04513 -0.11570 55 4XX -0.00327 0.02221 -0.03265 -0.06717 0.00358 56 4YY -0.00394 -0.02286 0.06170 0.03131 -0.01571 57 4ZZ 0.00844 -0.02727 0.03856 0.00547 0.04570 58 4XY -0.07489 0.04421 0.02147 -0.09698 0.03531 59 4XZ -0.05263 -0.00805 0.01598 -0.02926 0.01236 60 4YZ -0.00015 0.01684 -0.03644 -0.05390 0.03374 61 5 H 1S 0.46999 0.30767 0.05468 0.23932 0.06336 62 2S -0.93648 -0.83953 -0.15866 -0.84187 0.06841 63 6 H 1S 0.04558 0.17578 0.05219 -0.05326 0.03485 64 2S -0.44739 -0.24430 0.33583 -0.32618 -0.16643 65 7 H 1S 0.32103 -0.11191 -0.29424 0.02130 -0.10269 66 2S -0.79449 0.19914 1.07327 -0.51618 0.50282 67 8 H 1S 0.12115 -0.07400 -0.12238 -0.01595 0.05888 68 2S -0.03931 -0.21336 0.60491 -0.05892 -0.00978 69 9 C 1S 0.00141 0.00844 0.01072 0.00030 -0.02442 70 2S 0.33048 0.25929 0.41455 0.00577 -0.13917 71 2PX -0.16994 0.08973 -0.14516 -0.07959 -0.00201 72 2PY -0.00789 0.02062 0.01807 0.07917 0.06562 73 2PZ -0.07765 0.09329 0.10531 0.05137 -0.07620 74 3S -1.94015 -1.14627 -1.00384 0.61124 -0.12462 75 3PX 0.13931 -0.65123 -0.03772 0.51730 -0.01413 76 3PY 1.01467 0.76722 0.44606 -0.66678 -0.37963 77 3PZ 0.15868 -0.54422 -0.45148 -0.10982 0.13537 78 4XX 0.03525 0.04570 0.01688 -0.04471 -0.01648 79 4YY -0.02501 -0.05127 0.04130 -0.01919 0.02965 80 4ZZ -0.00728 0.03725 -0.02963 0.10447 -0.05334 81 4XY 0.01112 -0.03242 0.04422 -0.08785 -0.05766 82 4XZ -0.01840 0.02504 0.01459 0.02797 0.01536 83 4YZ -0.01689 0.04873 -0.00537 0.03865 -0.07152 84 10 H 1S -0.13839 -0.31876 -0.10125 0.06877 -0.00847 85 2S 0.05247 -0.04643 -0.03590 0.17231 0.18442 86 11 C 1S -0.00174 -0.00920 0.00700 0.00187 -0.02301 87 2S -0.31374 -0.34540 0.23463 0.09193 -0.40627 88 2PX 0.02285 -0.00257 -0.16306 -0.02937 0.12741 89 2PY -0.15998 0.01771 0.05312 0.02515 -0.03687 90 2PZ -0.01925 0.03398 0.02018 -0.11424 -0.20385 91 3S 1.87202 1.52237 -0.05169 -0.96196 -0.20698 92 3PX 0.25529 0.65919 0.63848 -0.13220 -0.85117 93 3PY 1.02764 0.10475 0.23844 -0.24439 0.45658 94 3PZ 0.69387 0.73941 0.52104 -0.03893 0.02615 95 4XX 0.03086 0.01368 -0.00344 -0.03226 -0.04072 96 4YY -0.00932 0.00381 0.02211 0.02942 -0.06988 97 4ZZ 0.00103 -0.03494 0.00274 0.00046 0.00604 98 4XY -0.01530 0.03773 0.01533 0.06461 0.05898 99 4XZ 0.05513 -0.00010 -0.01250 -0.01039 0.00085 100 4YZ 0.02195 -0.03581 0.05909 -0.09312 0.04373 101 12 H 1S 0.14815 0.23683 0.27906 -0.12833 -0.16512 102 2S 0.11152 -0.00807 0.30887 0.27013 0.03315 103 13 H 1S -0.02897 -0.24130 0.16038 0.43738 0.04360 104 2S 0.05773 -0.40642 0.10448 0.57683 0.15562 105 14 H 1S -0.01458 -0.06233 0.23045 -0.30911 0.01298 106 2S 0.18008 -0.10052 0.29596 -0.36141 -0.10001 107 15 C 1S -0.01620 0.00931 -0.01836 -0.00149 0.01123 108 2S -0.47516 0.59594 -0.49700 -0.18163 0.21665 109 2PX 0.05780 0.01913 -0.02633 -0.08273 0.02395 110 2PY -0.01238 -0.25321 0.17789 0.07971 -0.02154 111 2PZ 0.06452 0.04275 0.03224 -0.08091 -0.08667 112 3S 2.16471 -2.62008 2.35209 -0.36625 -0.58335 113 3PX -0.17486 -0.13135 0.06956 0.11568 0.06753 114 3PY 0.35556 2.10265 -1.26795 -1.58199 0.13338 115 3PZ -0.25929 -0.18838 -0.07769 -0.03674 0.26622 116 4XX -0.01274 0.02422 -0.04840 -0.01767 0.03888 117 4YY 0.01474 -0.01100 -0.00264 -0.02060 0.01711 118 4ZZ -0.06700 0.05091 -0.01184 0.02192 -0.03811 119 4XY -0.00083 0.01444 0.00194 0.04892 -0.02059 120 4XZ -0.05058 0.03004 -0.04808 -0.01093 0.01190 121 4YZ -0.03174 0.07073 -0.05876 -0.00457 0.00667 122 16 H 1S -0.17807 0.19211 -0.20593 -0.03863 0.09192 123 2S -0.32008 0.28007 -0.28500 -0.05583 0.23686 124 17 C 1S -0.00089 0.01386 -0.02052 -0.00387 0.01036 125 2S 0.03750 0.26613 -0.52697 0.20625 0.26795 126 2PX -0.05822 0.04025 -0.11660 0.07938 0.05425 127 2PY -0.14952 0.08372 -0.08181 -0.08665 0.03693 128 2PZ -0.07041 -0.06535 -0.01580 0.19512 -0.04460 129 3S 0.34509 -1.18094 1.81949 -0.09598 -0.62029 130 3PX 0.79035 0.18800 0.30451 -1.06737 -0.07918 131 3PY 0.98952 -0.03342 0.81941 -0.72019 -0.49897 132 3PZ 0.85993 0.45588 -0.00314 -1.26400 0.16711 133 4XX 0.01121 0.03023 -0.02088 -0.02110 0.04624 134 4YY -0.02928 0.04867 -0.06609 0.02697 0.01773 135 4ZZ 0.01684 -0.02453 0.01603 0.01353 -0.03953 136 4XY -0.00213 -0.01081 0.01353 -0.00147 -0.01373 137 4XZ 0.02565 0.01687 -0.02169 0.00897 0.02435 138 4YZ 0.01155 -0.05383 0.04812 0.01134 0.00249 139 18 H 1S 0.03658 0.11927 -0.27940 -0.06593 0.15012 140 2S -0.04738 0.20719 -0.36600 -0.24121 0.29231 141 19 O 1S -0.00529 0.00983 -0.00284 0.00146 -0.02265 142 2S -0.38591 0.17315 0.08037 0.01391 -0.36968 143 2PX -0.27602 -0.21746 -0.17554 0.25245 0.20318 144 2PY 0.20329 -0.28498 -0.22109 0.07363 -0.09504 145 2PZ 0.09119 -0.06566 0.15229 -0.19402 0.45724 146 3S 0.59593 -0.83939 -0.15657 -0.07158 1.10012 147 3PX 0.57848 0.53166 0.28420 -0.46297 -0.50050 148 3PY -0.51831 0.24672 0.33748 -0.11290 0.28715 149 3PZ -0.12388 0.22046 -0.15961 0.21768 -0.91793 150 4XX -0.16451 0.09290 0.06003 0.06025 -0.13344 151 4YY -0.10459 -0.00201 -0.01129 0.00702 -0.02501 152 4ZZ -0.10234 0.07581 0.02427 -0.05294 -0.16162 153 4XY -0.03516 0.00674 0.04127 0.02832 0.03411 154 4XZ -0.03876 -0.05237 -0.03500 0.00620 -0.06359 155 4YZ 0.03417 -0.02773 -0.02651 0.00148 0.06775 156 20 O 1S 0.00714 0.00180 -0.00130 0.00007 -0.00936 157 2S 0.27996 -0.06773 -0.00668 -0.10503 -0.27540 158 2PX 0.13621 0.07326 0.16236 0.11774 0.24243 159 2PY 0.15710 -0.17876 -0.19541 0.03654 -0.21026 160 2PZ 0.00730 -0.26973 -0.22446 -0.47334 0.04831 161 3S -0.68312 0.41550 0.29245 0.05798 0.58737 162 3PX -0.24786 -0.24803 -0.37297 -0.05498 -0.34147 163 3PY -0.16326 0.31025 0.25124 -0.00228 0.36877 164 3PZ -0.15421 0.26761 0.24572 0.88028 -0.12050 165 4XX 0.05968 -0.03427 -0.05736 -0.00936 -0.18073 166 4YY 0.08716 -0.00148 0.03409 -0.04365 0.04237 167 4ZZ 0.10822 -0.02398 0.00935 -0.05686 -0.09949 168 4XY 0.01764 -0.00355 -0.02258 0.00138 0.08497 169 4XZ 0.04582 0.07995 0.05166 -0.00252 0.00245 170 4YZ -0.04258 0.02502 -0.00171 0.06295 0.05711 171 21 C 1S -0.00668 -0.00942 0.01061 0.00590 0.01711 172 2S 0.06982 -0.10714 0.15178 0.18187 0.23001 173 2PX 0.22326 0.03077 -0.05528 0.11563 0.08981 174 2PY -0.16114 0.04798 0.02909 0.00223 -0.02796 175 2PZ -0.06209 -0.01146 -0.02516 0.06152 0.09592 176 3S -0.43582 0.13355 -0.21206 -0.61714 -0.20735 177 3PX -0.70492 -0.16478 0.13904 -0.08993 -0.04870 178 3PY 0.61520 0.17139 0.08045 -0.10879 -0.12143 179 3PZ 0.36036 0.04683 0.16767 -0.61335 -0.07394 180 4XX 0.07989 -0.02805 -0.02914 -0.02260 0.12222 181 4YY -0.02202 0.01224 0.00943 0.00777 -0.05563 182 4ZZ -0.06141 -0.02163 0.04758 0.04146 0.04734 183 4XY -0.00683 -0.05680 -0.07800 0.00213 -0.12785 184 4XZ -0.00680 -0.05426 -0.02012 0.01877 0.18204 185 4YZ 0.06880 0.00410 0.02414 0.01423 0.01308 186 22 H 1S 0.08482 0.03794 0.03198 -0.09631 -0.10150 187 2S 0.41889 0.02065 0.02118 0.19433 0.17392 188 23 H 1S -0.32289 -0.04896 0.08334 -0.01768 -0.08576 189 2S 0.48073 0.07045 -0.16242 0.59891 0.18108 111 112 113 114 115 V V V V V Eigenvalues -- 1.14421 1.15935 1.19329 1.23013 1.24619 1 1 C 1S 0.00234 0.01403 -0.01897 -0.03551 -0.04397 2 2S 0.15328 0.14251 -0.33859 -0.55867 -0.82556 3 2PX -0.12768 0.03944 0.08631 -0.11313 0.06260 4 2PY 0.04041 -0.09541 -0.02333 0.06280 -0.02683 5 2PZ -0.00957 0.14547 -0.13267 0.03276 0.05343 6 3S 0.33137 -0.70383 1.23928 1.73656 1.94634 7 3PX 0.29617 -0.21171 -0.44433 0.18131 0.26732 8 3PY -0.62703 -0.17848 -0.36800 0.04117 1.13970 9 3PZ -0.64714 -0.41625 0.44674 -0.31310 -0.11924 10 4XX -0.03876 -0.01445 0.01383 -0.01070 -0.05315 11 4YY 0.05832 0.01693 0.00825 0.01895 -0.08144 12 4ZZ 0.00442 0.02201 -0.06569 -0.09010 -0.00183 13 4XY -0.04852 0.06432 0.05981 -0.07732 0.00016 14 4XZ -0.01910 -0.06131 -0.00493 -0.06466 0.02710 15 4YZ -0.02373 -0.01144 -0.03177 -0.01127 -0.03133 16 2 C 1S 0.00817 -0.01056 0.00089 0.00463 0.01918 17 2S 0.73995 0.01617 -0.11469 -0.27845 0.41578 18 2PX -0.01833 -0.10840 -0.11383 -0.03719 0.17296 19 2PY -0.14006 -0.23295 -0.10595 -0.04991 0.07856 20 2PZ -0.18309 -0.12333 -0.02008 0.12520 0.00208 21 3S -1.55136 1.14886 0.37545 -0.03281 -1.87410 22 3PX 0.48940 0.07123 0.41446 0.08276 -0.73671 23 3PY 1.14200 0.06185 0.33218 1.06027 -0.37555 24 3PZ 0.88045 0.26664 0.05821 -0.50043 -0.69066 25 4XX -0.02028 -0.03502 0.04863 -0.02626 -0.05438 26 4YY -0.00864 0.00183 -0.08192 -0.08473 0.12213 27 4ZZ 0.08572 0.00516 0.01098 0.08412 -0.04950 28 4XY 0.01689 -0.08354 -0.01148 0.01429 0.04908 29 4XZ 0.02670 0.09670 0.01041 -0.01477 0.04241 30 4YZ -0.04887 0.04619 -0.01844 0.02533 0.01854 31 3 C 1S 0.00448 0.00168 0.02642 0.02366 0.02996 32 2S 0.06229 -0.39154 0.31954 0.62120 0.38438 33 2PX -0.08899 0.03543 0.08191 -0.03714 0.03907 34 2PY -0.24463 -0.24865 -0.08174 0.09586 0.06812 35 2PZ -0.08039 -0.00642 -0.00333 -0.04431 0.06620 36 3S -1.13576 0.30293 -0.98913 -1.96957 -1.34602 37 3PX 0.21283 0.21120 -0.41323 0.02626 -0.36881 38 3PY 0.64716 1.37698 0.73766 -0.02884 -0.24488 39 3PZ 0.18154 0.24938 -0.04649 -0.01341 -0.91259 40 4XX -0.05709 -0.01165 0.10298 -0.10108 -0.09704 41 4YY 0.00237 0.04629 0.06623 0.06171 0.06473 42 4ZZ 0.07866 -0.06839 -0.11143 0.09461 0.06550 43 4XY 0.01005 0.00226 0.01324 0.02902 0.00080 44 4XZ -0.08281 -0.02642 0.07492 0.00585 0.01164 45 4YZ 0.05077 0.02166 0.01511 0.00614 -0.02961 46 4 C 1S -0.00011 -0.02056 0.00137 -0.02156 -0.06419 47 2S -0.03661 -0.35899 0.09355 -0.54127 -0.98489 48 2PX -0.04079 0.11847 0.08695 0.05110 0.10247 49 2PY -0.02468 -0.00975 -0.09872 -0.09026 0.04666 50 2PZ -0.00281 0.03310 0.10762 0.07324 -0.10972 51 3S -0.23281 0.48326 -0.51218 1.07235 3.40837 52 3PX -0.09818 -0.24876 -0.28728 -0.44870 -0.52688 53 3PY -0.59355 -0.63948 -0.23079 -0.17518 -0.19918 54 3PZ -0.20497 0.29232 -0.82247 -0.50961 0.03761 55 4XX 0.07645 -0.03175 -0.09943 0.06029 -0.00454 56 4YY 0.00305 0.02002 -0.00716 -0.07819 -0.08669 57 4ZZ -0.09204 -0.04471 0.10845 -0.05704 -0.05887 58 4XY 0.01610 -0.03701 -0.02154 0.06672 -0.01934 59 4XZ 0.04037 -0.02812 -0.07217 0.04718 0.07961 60 4YZ -0.02057 -0.00885 0.01559 0.00089 0.02229 61 5 H 1S -0.11885 -0.05046 0.04476 -0.14993 -0.16353 62 2S 0.21316 0.61688 -0.20480 -0.13944 -0.48764 63 6 H 1S 0.19522 0.05915 -0.12610 -0.11456 -0.13194 64 2S 0.30239 0.15234 -0.42119 -0.06646 -0.33001 65 7 H 1S 0.07340 -0.10012 -0.26449 -0.11521 -0.11251 66 2S -0.38172 -0.17811 0.69950 0.00112 -0.51450 67 8 H 1S -0.04344 -0.22625 0.05003 -0.11782 -0.29932 68 2S 0.02505 -0.33747 0.13707 -0.11354 -0.55694 69 9 C 1S -0.00402 0.00476 0.00321 0.00729 -0.00389 70 2S 0.50537 0.35522 -0.16700 -0.14179 0.18933 71 2PX -0.17243 0.00972 0.02512 0.15195 -0.06518 72 2PY -0.05884 -0.07352 -0.05515 0.04303 -0.13363 73 2PZ 0.07149 0.04928 0.00036 0.18052 -0.02165 74 3S -1.24630 -2.24451 1.15023 0.41678 -0.87947 75 3PX -0.66179 -0.53188 0.52804 -0.27356 0.10507 76 3PY 0.81058 0.91603 -0.15536 -0.06308 0.98348 77 3PZ -0.48486 -0.20009 0.23292 -0.45141 0.21527 78 4XX -0.05178 -0.01438 0.07013 0.03227 -0.10309 79 4YY 0.01354 -0.02231 -0.00899 -0.03692 0.03773 80 4ZZ 0.00571 0.02055 -0.03019 0.01871 0.01609 81 4XY -0.05216 0.01532 0.06755 0.01314 0.13177 82 4XZ 0.03019 0.00083 0.00880 0.00769 0.04406 83 4YZ 0.07851 -0.04807 0.00617 0.02641 -0.05125 84 10 H 1S -0.31493 0.03820 0.03333 -0.05260 0.02723 85 2S -0.06940 -0.18471 -0.06746 -0.17458 -0.36582 86 11 C 1S 0.00425 -0.01552 -0.00029 -0.00572 -0.01022 87 2S -0.10891 -0.56829 0.02782 -0.10029 -0.39531 88 2PX -0.05945 0.07456 0.12797 0.04440 0.17420 89 2PY 0.08772 -0.15083 0.07629 0.10590 0.02204 90 2PZ -0.01818 -0.07677 -0.06115 0.06647 -0.03838 91 3S 0.72697 2.27994 -0.72651 0.01438 1.53518 92 3PX 0.25961 0.79351 -1.00740 0.27114 -0.33564 93 3PY -0.05480 1.00093 -0.40080 -0.14256 0.44966 94 3PZ 0.22212 1.14133 -0.36069 0.35701 0.05373 95 4XX 0.00776 0.01600 -0.02139 -0.03125 -0.19385 96 4YY 0.05156 -0.02254 0.00679 -0.01690 0.05070 97 4ZZ -0.06855 0.00546 -0.02878 0.02663 0.08704 98 4XY 0.05172 -0.01530 -0.06586 0.01426 -0.04610 99 4XZ 0.01736 -0.02827 -0.10258 -0.01145 -0.02874 100 4YZ 0.02014 0.00028 -0.00700 0.01383 -0.01888 101 12 H 1S 0.01024 0.12599 -0.29549 0.36864 -0.01408 102 2S -0.10096 0.51463 0.02918 -0.14211 -0.22503 103 13 H 1S 0.12509 0.36592 0.28809 0.19625 0.00476 104 2S 0.52786 0.37432 0.27642 0.19333 -0.13506 105 14 H 1S -0.36591 0.05621 -0.09167 -0.20479 0.34360 106 2S -0.18794 -0.35688 -0.18434 -0.35675 0.37106 107 15 C 1S -0.01684 0.01000 0.01486 -0.02612 0.01138 108 2S -0.53239 0.38429 0.33721 -0.66489 0.30857 109 2PX -0.15484 0.08846 0.08009 0.00608 0.09742 110 2PY -0.07347 0.05608 0.01919 -0.00513 0.03449 111 2PZ -0.15496 0.03019 -0.01732 0.09215 0.11617 112 3S 0.69004 -1.30724 -1.11307 2.13513 -0.40563 113 3PX 0.51993 -0.13115 -0.20371 -0.32619 -0.28083 114 3PY -0.23327 -0.75858 -0.33515 0.09404 -0.03061 115 3PZ 0.53329 0.03884 -0.19217 -0.78272 -0.04058 116 4XX -0.03235 0.01691 0.00533 -0.05810 -0.00148 117 4YY -0.06432 0.03545 0.03478 0.01040 0.04265 118 4ZZ 0.04105 -0.01110 -0.01766 -0.03405 -0.02119 119 4XY -0.04881 0.06918 0.06378 -0.11913 -0.07024 120 4XZ -0.06333 0.04114 0.02689 -0.05289 0.06137 121 4YZ 0.04057 0.01814 -0.04694 0.06000 0.03614 122 16 H 1S 0.10650 0.12154 0.01238 -0.38482 0.02204 123 2S 0.23586 0.03588 0.01053 -0.62774 -0.11843 124 17 C 1S 0.00483 0.00622 -0.00172 0.02459 -0.01436 125 2S 0.02736 0.24615 0.06011 0.55995 -0.33304 126 2PX -0.02298 0.06358 0.07026 0.04933 -0.02539 127 2PY 0.00680 -0.23800 -0.11700 0.01594 -0.05325 128 2PZ -0.10477 0.10575 0.04922 -0.03173 0.05815 129 3S 0.77581 0.38695 0.63686 -1.68060 0.66959 130 3PX 0.25446 -0.88912 -0.29380 0.25526 0.10023 131 3PY -0.30238 0.70671 -0.08058 -0.66134 0.32787 132 3PZ 0.39003 -1.19225 -0.19951 0.83392 -0.26056 133 4XX 0.05743 0.02407 -0.02388 0.05304 -0.01271 134 4YY -0.06596 0.02364 0.00813 0.04146 -0.00129 135 4ZZ 0.01269 -0.03573 0.00666 -0.02764 -0.02897 136 4XY 0.03456 -0.00622 -0.00825 0.03202 0.07019 137 4XZ 0.05018 0.05247 0.02613 0.05300 -0.00370 138 4YZ -0.05058 0.10811 0.06210 -0.11304 -0.01818 139 18 H 1S 0.03988 -0.41705 -0.03125 0.44013 -0.13726 140 2S 0.19009 -0.58423 -0.14886 0.56812 -0.30803 141 19 O 1S -0.00073 0.00104 0.00408 0.00259 0.00373 142 2S -0.08558 -0.03902 0.10914 0.03611 -0.07517 143 2PX 0.09816 -0.15422 -0.19125 -0.02700 0.14272 144 2PY -0.17800 0.14809 -0.31598 0.00163 0.02370 145 2PZ -0.08013 -0.03993 0.29593 0.11582 -0.08729 146 3S -0.25291 -0.13540 -0.12752 -0.16552 -0.09452 147 3PX -0.20117 0.56771 0.17001 0.08208 -0.34908 148 3PY 0.23636 -0.38037 0.64924 -0.01163 -0.12648 149 3PZ 0.05958 0.21121 -0.68670 -0.17946 0.08974 150 4XX -0.02373 -0.07018 0.12381 0.02996 0.13201 151 4YY -0.07206 -0.01487 -0.10089 -0.02315 -0.12170 152 4ZZ 0.03418 0.03197 0.10913 0.01905 -0.05599 153 4XY 0.00435 -0.00995 -0.00372 0.01294 0.03184 154 4XZ -0.05222 -0.01272 -0.00864 -0.00405 -0.02098 155 4YZ -0.02723 0.02402 -0.01897 0.03869 -0.00163 156 20 O 1S -0.00357 -0.00424 0.01122 0.00361 0.01779 157 2S -0.02735 0.03329 0.13226 0.13657 0.14087 158 2PX 0.04125 -0.14042 -0.21486 -0.23292 0.23541 159 2PY 0.05146 -0.25196 0.24052 -0.17098 0.00916 160 2PZ 0.28864 0.26347 0.02519 -0.03075 -0.02417 161 3S 0.24976 0.47336 -0.67659 0.05305 -0.67734 162 3PX -0.38039 0.04551 0.57315 0.39213 -0.52102 163 3PY 0.00896 0.37010 -0.40674 0.22223 0.08004 164 3PZ -0.66287 -0.59008 0.08888 0.10716 0.02760 165 4XX 0.06569 0.01018 0.03540 0.03843 0.07824 166 4YY -0.04293 0.07366 -0.03346 0.05390 0.03417 167 4ZZ -0.02006 -0.06411 0.12866 0.00515 0.04884 168 4XY -0.00569 0.01417 0.03352 -0.01745 -0.04071 169 4XZ -0.00024 0.05298 0.01054 0.07927 0.00197 170 4YZ -0.00250 0.00761 -0.12496 -0.01438 -0.10329 171 21 C 1S -0.04895 0.03355 -0.03453 0.02224 -0.02895 172 2S -0.84973 0.53051 -0.56749 0.42421 -0.43825 173 2PX 0.02252 -0.03654 0.03362 -0.14008 -0.07170 174 2PY 0.00846 0.04735 -0.00546 0.03939 -0.03235 175 2PZ 0.03550 -0.06192 -0.02722 -0.03097 0.08343 176 3S 2.07561 -1.09683 1.06570 -0.75810 1.28015 177 3PX 0.01003 -0.10577 -0.28027 0.04186 0.21406 178 3PY 0.08353 0.22128 -0.39099 -0.16116 0.35097 179 3PZ 0.09778 0.45173 0.27521 0.03419 -0.59736 180 4XX -0.03055 0.07574 -0.03726 0.00458 -0.10084 181 4YY -0.01419 0.05921 -0.05596 0.05040 0.04185 182 4ZZ -0.07379 -0.04425 -0.02270 -0.00646 0.01591 183 4XY 0.02945 0.00033 0.01445 0.00911 -0.02365 184 4XZ -0.00835 0.00937 -0.13752 -0.01175 -0.04866 185 4YZ -0.04534 -0.04769 0.13240 0.03518 0.09201 186 22 H 1S -0.14331 0.16772 0.02248 0.15288 -0.15708 187 2S -0.41252 0.27760 -0.15865 0.04533 -0.42958 188 23 H 1S -0.16715 0.06768 -0.13785 0.05922 -0.09793 189 2S -0.46320 -0.01213 -0.38155 0.15348 0.31100 116 117 118 119 120 V V V V V Eigenvalues -- 1.29391 1.33324 1.36626 1.38879 1.41649 1 1 C 1S -0.02906 0.04859 -0.00414 0.00147 0.00429 2 2S -0.63445 0.70413 0.04815 0.10425 0.19315 3 2PX -0.09457 -0.05330 0.08783 -0.20102 0.00451 4 2PY 0.08481 0.01769 -0.03308 0.07630 -0.00950 5 2PZ 0.01916 -0.08439 -0.16647 -0.00320 -0.05428 6 3S 1.88415 -2.09972 0.59733 0.34777 -0.22663 7 3PX -0.28713 0.24235 -0.42293 0.62339 -0.07303 8 3PY -0.25502 -0.48031 0.12275 0.67328 -0.05670 9 3PZ -0.23198 0.08586 0.09022 -0.60514 0.05118 10 4XX 0.00533 0.05964 -0.00121 -0.04163 -0.00424 11 4YY 0.03682 0.08094 0.08259 -0.03355 0.00238 12 4ZZ -0.11742 -0.04283 -0.09226 0.09382 0.02430 13 4XY -0.06803 -0.05582 0.04039 0.29309 -0.09103 14 4XZ -0.00861 -0.06024 -0.04347 -0.12039 0.06181 15 4YZ -0.07534 -0.00279 -0.08652 -0.10194 0.04676 16 2 C 1S 0.00030 -0.00668 0.01156 0.01169 0.02931 17 2S 0.38569 0.01774 0.09548 0.20880 0.30380 18 2PX -0.14459 -0.03744 -0.02107 0.03724 -0.01760 19 2PY -0.13675 -0.03951 -0.11682 -0.07378 0.02658 20 2PZ -0.13202 -0.11078 0.01211 0.01357 0.00038 21 3S -1.01773 -0.09849 0.60747 -1.29391 -1.15884 22 3PX 0.78067 0.39440 -0.40337 -0.16871 0.13245 23 3PY 1.27336 -0.32630 0.56143 1.30604 -0.12478 24 3PZ 0.22301 1.02684 -0.61940 -0.42449 0.34581 25 4XX -0.06298 0.02078 -0.08504 0.23026 0.07187 26 4YY -0.02178 -0.05848 -0.01808 0.06970 -0.01548 27 4ZZ 0.08357 0.04712 0.11000 -0.27384 0.00717 28 4XY 0.04051 -0.01972 -0.08428 -0.13607 0.08396 29 4XZ 0.01784 -0.05863 0.02850 0.09522 -0.06161 30 4YZ -0.07251 -0.01974 0.01431 -0.04003 -0.04249 31 3 C 1S 0.00974 0.02356 0.02520 0.00953 -0.00003 32 2S 0.05660 0.45027 0.48988 0.25325 -0.05034 33 2PX -0.00087 0.05284 0.08285 0.05037 0.00329 34 2PY -0.03749 0.02874 0.03862 0.11192 -0.04276 35 2PZ 0.10599 -0.05296 -0.00782 -0.02555 -0.01697 36 3S -1.48356 -1.13044 -2.26986 -0.46259 0.27704 37 3PX -0.80362 0.12414 -0.14469 -0.31033 0.11640 38 3PY -1.02300 -0.04980 -0.98003 -0.59891 0.26097 39 3PZ -1.20711 0.18597 0.19010 -0.64263 0.23319 40 4XX 0.03767 -0.13388 0.09616 0.12424 -0.02105 41 4YY -0.01570 0.02022 -0.04476 -0.02032 -0.02602 42 4ZZ -0.01181 0.15212 -0.00591 -0.09018 0.06632 43 4XY -0.00172 0.10671 0.00249 -0.12667 -0.05759 44 4XZ 0.01156 -0.05233 0.04847 0.07383 -0.07315 45 4YZ 0.00929 -0.11670 0.03846 0.07941 0.05557 46 4 C 1S -0.01674 0.00875 0.02295 -0.02960 0.01280 47 2S -0.24904 0.26355 0.43112 -0.28686 0.25410 48 2PX -0.26275 0.16371 -0.02486 -0.00677 0.02837 49 2PY -0.09468 0.15664 0.05549 0.06648 -0.01651 50 2PZ 0.04353 -0.20103 -0.14519 -0.13827 -0.00228 51 3S 0.96324 -0.03063 -0.52632 1.68128 -0.78333 52 3PX 0.31063 -0.57336 0.03332 -0.28032 -0.01386 53 3PY -0.01629 -0.15652 -0.00269 0.06527 0.04625 54 3PZ -1.19222 0.47164 -0.10185 0.27397 0.09651 55 4XX -0.01345 0.13268 -0.06795 -0.13269 0.06548 56 4YY -0.08966 -0.01150 -0.02491 -0.01428 0.02265 57 4ZZ 0.06717 -0.08572 0.14188 0.10534 -0.06708 58 4XY 0.07381 0.09396 -0.04034 -0.13315 0.03229 59 4XZ -0.03595 0.09556 -0.02856 -0.04100 0.04635 60 4YZ 0.04520 0.04648 0.08487 0.09925 -0.05103 61 5 H 1S 0.02847 0.12577 0.04336 -0.10552 -0.00444 62 2S -0.29564 0.30997 0.18631 -0.06454 0.09942 63 6 H 1S -0.15877 0.24598 -0.00364 0.07376 -0.00102 64 2S -0.08822 0.25194 -0.25942 0.32011 0.02298 65 7 H 1S -0.16806 0.11928 0.02910 -0.01442 -0.01384 66 2S -0.09891 0.11059 0.17045 -0.26135 0.26838 67 8 H 1S 0.06960 0.00737 0.14549 -0.13972 0.04762 68 2S 0.34029 -0.36889 0.06535 -0.26574 0.07782 69 9 C 1S 0.00093 0.01455 -0.03607 -0.00136 -0.02061 70 2S 0.30480 0.23503 -0.55344 0.09435 -0.30599 71 2PX -0.20752 -0.07217 0.11038 0.02200 0.03191 72 2PY 0.05252 0.03144 0.01763 -0.01522 -0.00038 73 2PZ 0.05497 -0.03599 -0.10921 0.10947 -0.07230 74 3S -0.13297 -1.09260 2.03461 -0.30833 1.20489 75 3PX 0.93011 0.79627 -0.20356 -0.03598 -0.29632 76 3PY -0.63744 0.96807 -1.42361 0.38680 -0.37283 77 3PZ 0.33124 0.77655 -0.25606 -0.00812 0.22392 78 4XX -0.02225 0.21541 -0.09358 0.05929 -0.16258 79 4YY 0.05821 -0.04501 0.01457 -0.03196 -0.04445 80 4ZZ -0.00765 -0.08479 0.03030 -0.02678 0.21178 81 4XY 0.01597 0.05430 0.21364 -0.00516 -0.11096 82 4XZ 0.03928 -0.01778 -0.07104 0.06276 -0.01459 83 4YZ -0.06611 -0.03532 -0.13095 0.03300 -0.01412 84 10 H 1S 0.25932 0.01106 0.12224 -0.08097 -0.03154 85 2S 0.21691 0.07652 0.17308 -0.07608 0.00096 86 11 C 1S 0.00610 -0.04113 0.00002 -0.01442 0.00383 87 2S 0.22338 -0.82355 -0.19195 -0.21725 -0.04133 88 2PX -0.03657 0.11204 0.11443 0.00535 0.03987 89 2PY -0.13179 0.02866 0.00188 -0.01436 0.03168 90 2PZ 0.06030 -0.15978 -0.12987 -0.06223 -0.02505 91 3S -0.64674 2.81340 -0.50084 0.67331 0.02747 92 3PX -0.26542 0.03534 0.07208 0.22237 0.10307 93 3PY 0.36666 0.64722 -1.67681 0.30006 -0.84214 94 3PZ -0.30643 0.71771 -0.02748 0.41812 -0.25845 95 4XX -0.02725 0.02792 -0.00078 -0.05939 -0.23179 96 4YY -0.01316 -0.04688 -0.05920 0.01232 0.04703 97 4ZZ 0.03404 -0.01324 0.07601 0.02434 0.23824 98 4XY -0.04842 -0.00627 -0.20365 0.01524 0.11480 99 4XZ 0.01402 -0.13732 -0.09462 0.00636 0.09315 100 4YZ 0.03017 -0.00498 0.02819 -0.03735 -0.25380 101 12 H 1S -0.01521 -0.07142 -0.08732 0.08510 -0.10682 102 2S 0.05470 0.09681 -0.26938 0.14041 -0.31248 103 13 H 1S -0.26794 0.10493 0.03883 -0.15049 0.04815 104 2S -0.43356 0.21674 -0.06649 -0.25385 0.13683 105 14 H 1S -0.28559 0.06842 0.00092 -0.11674 0.06133 106 2S -0.36924 -0.07936 -0.14506 -0.28364 0.19237 107 15 C 1S 0.00320 0.00861 -0.02664 0.00390 -0.00390 108 2S -0.13204 0.12641 -0.60621 -0.07682 -0.05172 109 2PX -0.11496 -0.04802 -0.05856 -0.05135 -0.01799 110 2PY -0.11044 0.03806 0.01390 -0.08507 0.00098 111 2PZ -0.20950 -0.03360 -0.09670 -0.08879 0.03226 112 3S -0.35292 -0.33958 2.35624 -0.66486 0.14465 113 3PX 1.25091 -0.04416 1.18332 0.09173 -0.02694 114 3PY 0.16086 -0.59574 -0.26994 0.19264 0.04760 115 3PZ 1.73824 0.23499 1.16741 0.18422 -0.19502 116 4XX -0.07266 0.14460 -0.07485 -0.07205 -0.04806 117 4YY -0.07844 -0.01969 -0.03565 -0.03978 -0.01900 118 4ZZ 0.15811 -0.11614 0.07228 0.09252 0.08289 119 4XY -0.06879 -0.11242 -0.03486 0.14481 -0.00350 120 4XZ 0.03590 -0.00353 -0.07159 -0.02126 -0.08647 121 4YZ 0.04037 0.03068 -0.00142 -0.18006 -0.00240 122 16 H 1S 0.52499 0.06085 0.19489 0.09950 -0.03535 123 2S 0.82537 0.16816 0.34482 0.15082 -0.03798 124 17 C 1S -0.02732 -0.03106 0.02188 -0.00911 0.00065 125 2S -0.70461 -0.55433 0.31301 -0.33721 0.00631 126 2PX -0.04919 -0.06968 0.00870 0.00552 0.00543 127 2PY 0.08320 -0.00699 0.07695 0.18162 -0.02357 128 2PZ 0.08593 -0.04469 0.04533 -0.13634 -0.00828 129 3S 1.70399 2.14958 -1.98975 0.43679 0.48223 130 3PX -0.01580 0.53289 -0.55420 0.33421 0.27087 131 3PY -0.15611 -0.17842 -0.00624 -1.56698 0.19975 132 3PZ -0.39475 0.15391 -0.46653 0.68971 0.31677 133 4XX 0.03960 0.03327 0.11624 -0.26098 -0.00808 134 4YY -0.10350 -0.10168 -0.03572 -0.03870 -0.03957 135 4ZZ -0.01684 0.00636 -0.06486 0.27177 0.07336 136 4XY 0.12250 0.04221 0.01378 -0.09280 0.03230 137 4XZ -0.00802 -0.06511 0.00188 -0.04075 -0.04448 138 4YZ -0.09977 0.02937 -0.03463 0.05072 -0.02157 139 18 H 1S -0.16708 -0.04951 0.09706 0.33691 -0.01115 140 2S -0.31940 -0.01041 0.07856 0.60203 0.02124 141 19 O 1S -0.00173 0.00323 0.00507 -0.00661 0.00049 142 2S 0.06862 0.00837 0.09148 -0.19096 0.12424 143 2PX -0.05377 0.05248 -0.27044 0.05284 -0.17812 144 2PY 0.13119 0.00556 -0.04796 -0.01472 0.00442 145 2PZ 0.16930 -0.15593 -0.30863 -0.04991 -0.09787 146 3S 0.29397 -0.25483 -0.29458 0.29330 -0.15460 147 3PX -0.02419 0.11000 0.97679 -0.01785 0.65239 148 3PY -0.18236 -0.07281 0.14322 -0.00266 0.10076 149 3PZ -0.30872 0.37178 1.00197 0.13052 0.39280 150 4XX 0.00764 0.05330 0.06797 0.02418 0.33713 151 4YY 0.05507 -0.00931 -0.08540 -0.07619 0.02959 152 4ZZ -0.02983 -0.02282 0.10128 -0.09977 -0.28417 153 4XY -0.01469 0.11478 -0.03347 0.02454 -0.09433 154 4XZ 0.05973 -0.04260 0.00567 -0.05951 -0.06263 155 4YZ 0.04589 -0.04568 -0.09903 0.01924 0.13408 156 20 O 1S -0.00104 0.01480 0.02006 0.01463 -0.01023 157 2S 0.03204 0.32717 0.17227 0.26852 -0.16120 158 2PX -0.12918 -0.23642 0.25767 -0.07950 -0.08404 159 2PY 0.01322 0.15878 -0.16510 -0.07761 0.03209 160 2PZ -0.08632 -0.19855 0.04328 0.02237 0.12581 161 3S -0.10342 -0.70198 -0.69273 -0.50488 0.40004 162 3PX 0.39546 0.76439 -0.61607 0.20358 0.33112 163 3PY -0.10899 -0.56789 0.62068 0.13072 -0.14203 164 3PZ 0.31479 0.62013 -0.11434 0.06597 -0.33260 165 4XX -0.00603 -0.00669 0.06141 0.02496 0.01523 166 4YY 0.01279 0.07465 0.11811 0.12385 0.05403 167 4ZZ -0.00646 0.20182 0.00214 0.05687 -0.19846 168 4XY 0.02778 0.00313 -0.07096 0.00760 0.21736 169 4XZ 0.01815 0.10438 -0.05938 0.11662 -0.03603 170 4YZ 0.00332 0.00041 -0.02813 -0.01106 -0.15466 171 21 C 1S 0.02854 0.03221 0.01456 0.01161 0.02078 172 2S 0.52476 0.37015 0.11975 0.18255 0.26674 173 2PX -0.10781 0.00082 -0.04827 -0.03410 0.01130 174 2PY -0.02531 -0.01544 0.15580 0.03076 0.01109 175 2PZ -0.01985 -0.02516 0.07668 0.01652 0.03684 176 3S -1.14939 -1.41352 -0.41609 -0.40627 -1.11590 177 3PX 0.08921 0.24655 0.45145 0.10016 0.11355 178 3PY -0.22553 -0.30171 0.80250 0.07760 0.07108 179 3PZ -0.02947 0.01218 0.02681 -0.04737 0.25988 180 4XX 0.02066 -0.04460 -0.07897 -0.00508 0.06350 181 4YY -0.00982 -0.05521 0.11292 -0.00331 -0.12724 182 4ZZ 0.03570 0.11081 -0.02398 0.02356 0.06209 183 4XY -0.00381 -0.01287 -0.04691 -0.04815 -0.22111 184 4XZ 0.02979 -0.04371 -0.09565 -0.00012 -0.07275 185 4YZ 0.04932 0.07267 -0.07379 0.04771 0.19739 186 22 H 1S 0.15753 0.09339 -0.00914 0.03173 0.10845 187 2S 0.09381 0.15059 -0.13906 0.00586 0.07901 188 23 H 1S 0.07166 0.20036 0.12906 0.04374 0.08593 189 2S 0.27323 0.02812 0.11783 0.13499 0.09538 121 122 123 124 125 V V V V V Eigenvalues -- 1.42409 1.46292 1.47940 1.51826 1.53562 1 1 C 1S -0.00415 -0.02064 0.00532 0.01872 -0.05592 2 2S 0.05623 -0.19797 -0.01307 0.24651 -0.75114 3 2PX 0.06464 -0.11746 0.02473 0.02515 0.05373 4 2PY -0.03022 0.00572 0.01711 -0.07610 -0.01874 5 2PZ -0.05965 -0.07193 0.05230 0.09985 0.10112 6 3S 0.20771 2.00156 -0.22241 -1.29308 1.84640 7 3PX -0.09985 0.30252 -0.06703 -0.10676 -0.50248 8 3PY 0.37688 0.03303 -0.04911 -0.23678 -0.08409 9 3PZ 0.04189 -0.51038 -0.06713 0.14385 0.01305 10 4XX -0.02666 -0.04025 -0.01390 -0.07373 0.03406 11 4YY -0.00540 -0.01539 -0.01656 -0.14197 -0.04656 12 4ZZ 0.02438 0.05073 0.03262 0.22296 -0.05596 13 4XY -0.08392 -0.02736 0.19216 0.23282 -0.09092 14 4XZ 0.05993 0.04307 -0.06397 0.04031 0.04401 15 4YZ 0.01578 -0.07383 -0.03890 0.01348 0.07768 16 2 C 1S 0.02982 0.01617 -0.03804 -0.01914 -0.00852 17 2S 0.37471 0.39924 -0.38572 -0.38591 -0.25091 18 2PX 0.11175 0.18705 -0.04788 -0.06587 -0.05141 19 2PY -0.00409 -0.08964 0.03511 0.01691 0.05738 20 2PZ -0.01744 0.02347 0.03945 0.00628 -0.06624 21 3S -0.96877 -3.12748 0.99569 1.80896 1.68205 22 3PX -0.45982 0.57820 0.17334 -0.19401 -0.30140 23 3PY -0.13383 1.71194 0.22881 -0.72673 -0.52222 24 3PZ -0.16145 0.26385 -0.21508 0.16962 -0.85597 25 4XX 0.10386 0.10633 -0.08072 0.07294 0.27449 26 4YY 0.03516 -0.00110 0.05944 0.04359 -0.08147 27 4ZZ -0.09243 -0.14123 -0.02414 -0.12926 -0.19495 28 4XY 0.09842 0.10470 -0.15612 -0.09712 0.12915 29 4XZ -0.02771 0.00216 0.03556 0.07261 0.02555 30 4YZ -0.10349 -0.21937 0.07541 -0.03880 -0.08238 31 3 C 1S 0.00990 0.00239 0.00582 -0.01858 0.01067 32 2S 0.20381 -0.07026 0.22522 -0.27527 0.30843 33 2PX 0.04882 -0.05756 -0.06990 -0.03104 0.10595 34 2PY 0.02763 -0.01133 0.08747 -0.00241 -0.00053 35 2PZ 0.00489 -0.09838 0.03957 0.05918 0.10172 36 3S -0.72531 2.15644 -0.50035 0.69107 -2.08380 37 3PX 0.05268 0.11266 0.04619 0.39588 -0.01206 38 3PY -0.36895 2.03843 -0.62978 -0.41736 -1.31209 39 3PZ -0.01089 0.64811 0.10712 0.67064 -0.02982 40 4XX -0.02401 -0.00099 -0.01503 -0.05351 -0.12457 41 4YY -0.02666 0.07789 0.08772 -0.02919 -0.01365 42 4ZZ 0.05172 -0.05046 -0.06236 0.06190 0.12123 43 4XY -0.05199 0.10545 0.34879 0.08111 0.05789 44 4XZ -0.02438 0.04264 0.11609 0.00431 -0.02759 45 4YZ 0.00299 -0.09119 -0.23574 -0.02888 -0.03304 46 4 C 1S 0.00743 0.00572 0.00867 0.02586 0.03210 47 2S 0.20906 -0.03465 0.12166 0.37171 0.36920 48 2PX 0.02758 0.03419 0.04001 0.02137 -0.07285 49 2PY 0.03482 -0.03224 -0.01186 0.01852 0.00213 50 2PZ -0.05597 0.13980 -0.03076 0.04485 -0.06389 51 3S -0.16877 -1.17055 -0.29043 -1.27344 -0.83722 52 3PX -0.16107 -0.08478 -0.12291 0.42925 0.24771 53 3PY 0.14317 -0.49808 0.26393 0.26024 -0.18703 54 3PZ 0.11669 0.10765 0.07295 0.37839 -0.32385 55 4XX 0.06705 0.06840 -0.12127 -0.15803 0.11874 56 4YY -0.01416 -0.07284 0.01459 0.11027 0.01604 57 4ZZ -0.03200 -0.00362 0.11476 0.07624 -0.08876 58 4XY 0.04402 0.06278 -0.02830 -0.14188 0.07987 59 4XZ 0.04698 -0.04982 -0.05630 -0.00867 0.11685 60 4YZ 0.01605 -0.01003 0.02918 -0.14396 -0.07669 61 5 H 1S -0.06169 -0.11155 -0.00376 0.07337 -0.13208 62 2S 0.11845 -0.37984 0.12722 0.22077 -0.03778 63 6 H 1S -0.02830 -0.00526 0.02993 0.02644 -0.33834 64 2S -0.12316 0.08375 0.00281 0.08945 -0.26744 65 7 H 1S 0.00197 -0.01794 0.01694 0.07398 0.13028 66 2S 0.27472 0.16995 0.29665 0.00028 -0.19951 67 8 H 1S 0.01878 -0.07504 0.05842 0.12936 0.17661 68 2S 0.01103 -0.00609 -0.03159 0.13231 0.19593 69 9 C 1S -0.02434 -0.01336 0.02136 0.00805 0.01059 70 2S -0.40914 0.12216 0.34077 -0.05945 0.00508 71 2PX 0.08248 -0.11133 -0.14916 0.08601 0.03899 72 2PY -0.00223 0.03307 0.01749 -0.04980 0.01070 73 2PZ -0.05242 0.03557 0.07348 -0.03245 0.06484 74 3S 1.05274 0.20168 -0.63150 -0.02028 0.65808 75 3PX 0.36855 0.04746 0.51635 -0.09357 0.06795 76 3PY 0.67758 -0.60517 -0.57484 0.35798 -0.96419 77 3PZ 0.48173 -0.28774 -0.19187 0.06429 -0.32019 78 4XX -0.23438 0.02496 -0.14733 0.00167 -0.02577 79 4YY -0.10146 0.01016 0.01987 0.00234 0.00472 80 4ZZ 0.34292 -0.05181 0.13939 0.02537 0.06072 81 4XY 0.03644 -0.05513 -0.16113 0.06147 -0.09878 82 4XZ 0.04217 0.04507 -0.01533 0.01592 -0.02997 83 4YZ -0.02115 -0.05032 0.09461 -0.04949 0.01674 84 10 H 1S -0.13302 0.03737 0.19755 -0.03869 0.15805 85 2S -0.35600 0.18519 0.27145 -0.17379 0.13985 86 11 C 1S -0.01140 0.00252 -0.00371 0.00462 0.00524 87 2S -0.27251 -0.10522 0.13578 0.00925 0.10594 88 2PX 0.05433 0.11402 -0.10816 0.02159 -0.02238 89 2PY -0.00434 0.01752 -0.01247 0.00571 0.03837 90 2PZ -0.07185 -0.00099 0.02044 -0.01136 0.06384 91 3S 0.47244 0.31098 -0.39529 -0.19237 -1.07426 92 3PX -0.16273 -0.25360 -0.16879 -0.14336 -0.47053 93 3PY 0.45737 -1.00966 -0.18268 0.38934 -0.74368 94 3PZ 0.48632 -0.13967 -0.08761 -0.06038 -0.55586 95 4XX -0.00511 0.17653 -0.09792 0.00350 0.24145 96 4YY -0.01545 -0.02173 0.11642 -0.03782 0.03063 97 4ZZ 0.01749 -0.09981 -0.07397 0.04783 -0.28943 98 4XY 0.02192 -0.07585 0.13762 -0.01501 0.04162 99 4XZ -0.06719 0.00638 0.02900 -0.01298 -0.01923 100 4YZ -0.04165 -0.00735 -0.15359 0.04326 -0.00744 101 12 H 1S 0.13798 -0.29668 -0.10658 0.07414 -0.09271 102 2S 0.16598 -0.20112 0.08205 0.01518 -0.32673 103 13 H 1S 0.01560 0.31470 -0.09513 -0.08802 -0.10782 104 2S -0.04107 0.55838 -0.18253 -0.12187 -0.25575 105 14 H 1S 0.15952 -0.13356 -0.17020 0.01693 0.02852 106 2S 0.20981 -0.29042 -0.14610 0.03508 0.18392 107 15 C 1S 0.00012 0.03704 0.00598 -0.00349 -0.02349 108 2S 0.02545 0.68240 -0.01083 -0.01424 -0.37525 109 2PX 0.01697 0.07264 -0.12331 0.08707 -0.05357 110 2PY 0.02593 -0.04459 -0.00024 -0.00691 0.03859 111 2PZ -0.02619 0.10727 0.00443 -0.00709 -0.01925 112 3S 0.33301 -4.27172 -0.10693 0.80057 2.66740 113 3PX 0.22900 -1.99020 0.08769 0.23559 1.38439 114 3PY -0.23004 -0.58956 -0.43867 -0.24148 -0.29471 115 3PZ 0.50448 -2.61506 0.05688 0.30760 1.75593 116 4XX -0.01552 -0.02656 0.32062 -0.25203 0.09566 117 4YY -0.00034 0.04701 -0.03667 0.06785 0.00845 118 4ZZ 0.00829 -0.03779 -0.27724 0.18107 -0.11576 119 4XY 0.01847 -0.06945 -0.10672 -0.28122 0.03748 120 4XZ -0.02317 -0.00535 0.13976 -0.06407 0.03979 121 4YZ -0.04875 0.03915 0.09435 0.30196 -0.03114 122 16 H 1S 0.12180 -0.36730 -0.03872 0.05801 0.28032 123 2S 0.17856 -0.80971 0.04352 0.04288 0.54098 124 17 C 1S -0.00418 -0.04186 -0.01291 0.01090 0.02231 125 2S -0.06467 -0.66441 -0.38020 0.24630 0.45908 126 2PX 0.02644 0.05691 -0.10330 0.14002 0.11937 127 2PY -0.01614 -0.00257 0.10299 -0.07631 -0.04807 128 2PZ 0.05260 -0.11964 -0.00138 -0.01577 0.08483 129 3S 0.10643 4.31954 0.56669 -0.95025 -2.51704 130 3PX -0.02576 1.01024 0.02273 -0.50020 -1.18564 131 3PY 0.21664 -2.53395 -0.72303 0.66684 1.37453 132 3PZ -0.31779 1.59694 -0.11309 -0.70155 -1.37863 133 4XX -0.09088 -0.18458 0.08786 -0.05414 -0.21236 134 4YY -0.04076 -0.00977 0.02503 0.00350 -0.00736 135 4ZZ 0.13897 0.16936 -0.11203 0.03897 0.19982 136 4XY 0.04931 0.19772 -0.05738 0.43780 -0.00079 137 4XZ -0.06349 -0.02365 -0.01512 -0.02955 0.02070 138 4YZ 0.01586 -0.11137 -0.01798 -0.23734 0.06732 139 18 H 1S -0.07434 0.37494 0.03633 -0.10970 -0.25472 140 2S -0.13066 0.67709 0.12141 -0.31141 -0.61797 141 19 O 1S -0.00477 0.00302 -0.01029 -0.01362 -0.01967 142 2S -0.14536 0.22643 -0.09363 -0.27511 -0.30970 143 2PX -0.02392 -0.25961 -0.11066 0.08917 -0.04623 144 2PY -0.08864 0.03483 -0.04024 -0.06414 -0.06024 145 2PZ 0.15678 -0.10385 -0.00005 0.05104 -0.06041 146 3S 0.33103 -0.31876 0.34602 0.70391 0.86675 147 3PX 0.06127 0.88149 0.30203 -0.32428 0.08347 148 3PY 0.17188 0.01890 0.18877 0.18775 0.28340 149 3PZ -0.41596 0.56864 -0.03646 -0.19888 0.23038 150 4XX -0.15520 -0.06960 0.07969 -0.07322 -0.11095 151 4YY -0.12278 0.13868 -0.16354 -0.07672 -0.09730 152 4ZZ 0.17826 0.06682 -0.00379 -0.04928 -0.04034 153 4XY -0.10314 -0.06856 -0.06744 0.04696 0.15300 154 4XZ -0.06342 0.10192 -0.03797 -0.08043 0.01688 155 4YZ 0.13829 -0.07083 0.06886 -0.01647 -0.24060 156 20 O 1S 0.01900 -0.01795 0.00851 -0.00065 0.01551 157 2S 0.28424 -0.37695 0.17754 0.07226 0.27463 158 2PX -0.09534 0.14903 0.03151 -0.06341 0.04432 159 2PY 0.07231 0.03418 -0.09028 -0.00501 -0.16082 160 2PZ -0.17556 0.09036 0.05311 -0.00498 0.05326 161 3S -0.85911 0.93565 -0.45067 -0.08142 -0.72400 162 3PX 0.57133 -0.34392 -0.19420 0.16929 -0.22952 163 3PY -0.34527 -0.08783 0.38032 -0.07661 0.62516 164 3PZ 0.54431 -0.18210 -0.18580 0.01582 -0.18327 165 4XX 0.41810 -0.14044 0.15884 0.02236 0.01254 166 4YY 0.00826 -0.06758 0.09276 0.00857 0.21304 167 4ZZ -0.18371 -0.08548 -0.11687 0.00626 -0.02581 168 4XY -0.07327 0.05019 0.01725 0.02546 0.10427 169 4XZ -0.03577 -0.08491 -0.01924 0.04578 0.07365 170 4YZ 0.11325 0.09973 0.04840 -0.05318 -0.01357 171 21 C 1S 0.01850 0.01866 -0.00332 -0.00492 -0.01058 172 2S 0.20028 0.29190 -0.06213 -0.07588 -0.09120 173 2PX -0.03776 0.03804 0.01626 0.01922 0.02955 174 2PY -0.04879 0.03309 0.09418 -0.01479 0.14410 175 2PZ -0.01081 0.05693 -0.01420 -0.00598 0.02648 176 3S -0.68291 -1.17411 0.28280 0.15231 0.40160 177 3PX 0.13904 0.15975 -0.13250 -0.01174 -0.14359 178 3PY -0.26675 0.30260 0.22137 -0.12627 0.41091 179 3PZ 0.00330 0.14479 0.35394 -0.00084 0.13589 180 4XX 0.08400 0.03416 0.04549 0.00804 -0.03281 181 4YY 0.10540 -0.01884 0.04939 -0.03553 -0.00682 182 4ZZ -0.17829 -0.02054 -0.09238 0.02744 0.03477 183 4XY 0.28835 -0.01575 0.02771 -0.01026 -0.13822 184 4XZ 0.01290 0.03364 -0.03097 -0.01972 -0.01257 185 4YZ -0.22255 -0.12772 -0.04802 0.04293 0.06359 186 22 H 1S 0.05970 0.08086 0.01875 -0.03725 -0.01480 187 2S -0.00486 0.14281 0.04051 -0.00741 0.04315 188 23 H 1S 0.09110 0.07030 -0.03734 -0.00537 -0.07333 189 2S 0.05904 0.20905 -0.22157 -0.08268 -0.02364 126 127 128 129 130 V V V V V Eigenvalues -- 1.56413 1.59204 1.66562 1.68350 1.71941 1 1 C 1S -0.00017 -0.00626 0.02363 -0.01648 0.02330 2 2S 0.04617 -0.00320 0.17905 -0.22935 0.26972 3 2PX -0.00363 0.02246 -0.04351 -0.00696 0.03117 4 2PY -0.03065 -0.02294 0.03095 0.03550 -0.05638 5 2PZ -0.04795 -0.05063 0.10642 0.04834 -0.00880 6 3S 0.18389 0.69811 -0.98202 0.08943 -1.01215 7 3PX 0.21396 -0.07431 0.08602 0.18430 -0.22297 8 3PY 0.18490 -0.01984 -0.18608 0.60623 0.03872 9 3PZ -0.08892 -0.34610 -0.15495 0.00460 0.09962 10 4XX -0.01821 -0.01846 -0.02857 0.00599 -0.05182 11 4YY 0.05816 0.03279 -0.06141 -0.09543 -0.07883 12 4ZZ -0.03941 -0.02365 0.10387 0.07976 0.11359 13 4XY 0.03054 0.05588 -0.07609 0.04949 -0.09683 14 4XZ -0.06874 0.01628 0.04413 -0.05759 0.16077 15 4YZ -0.06179 -0.05235 0.00917 -0.04527 -0.11411 16 2 C 1S 0.02397 0.00714 -0.02897 0.04874 -0.01691 17 2S 0.34065 0.15749 -0.42168 0.55963 -0.11944 18 2PX 0.08753 0.00137 -0.11541 0.07807 0.00710 19 2PY 0.07738 -0.08831 -0.00755 0.07758 -0.03632 20 2PZ -0.00634 -0.01042 0.10384 -0.05833 -0.08784 21 3S -1.55154 -0.85166 0.32036 -0.59996 0.79236 22 3PX -0.31776 0.09388 0.73284 -1.16611 0.43644 23 3PY -0.30908 0.88480 0.51199 -0.81126 0.41917 24 3PZ 0.18116 0.08426 0.29425 -0.20643 0.28573 25 4XX -0.16777 0.03280 -0.19128 -0.02333 -0.03068 26 4YY 0.06109 -0.02772 0.07460 0.14987 0.11297 27 4ZZ 0.12154 -0.04235 0.10781 -0.08775 -0.13131 28 4XY -0.07196 0.09070 -0.08434 -0.07243 -0.02964 29 4XZ -0.00557 0.04521 -0.06321 0.10321 0.06077 30 4YZ 0.08195 -0.10859 0.00607 0.13390 -0.17973 31 3 C 1S -0.00383 -0.02836 0.00474 0.03212 -0.00432 32 2S 0.12020 -0.48725 0.05474 0.45116 -0.07918 33 2PX 0.08523 -0.13791 -0.00407 0.04312 -0.04083 34 2PY 0.04838 -0.04898 0.06411 -0.00331 0.06327 35 2PZ -0.05416 0.01024 -0.09982 0.07191 -0.06719 36 3S 0.37559 1.95471 0.46708 -3.22297 -0.23192 37 3PX -0.08434 0.38128 -0.13689 -0.42081 0.03273 38 3PY 0.28641 0.77801 0.11695 -1.56629 -0.69799 39 3PZ 0.07647 0.34966 -0.10040 -0.69511 -0.05762 40 4XX 0.07063 0.05457 -0.04323 -0.01406 -0.08995 41 4YY -0.03706 0.03899 0.03020 -0.04494 -0.06515 42 4ZZ -0.07928 -0.08162 0.00603 0.03966 0.11809 43 4XY -0.10230 0.19596 -0.16016 0.13933 0.01929 44 4XZ 0.11727 -0.04373 0.08458 0.09040 0.10487 45 4YZ 0.02601 -0.11894 0.16358 -0.05725 0.05241 46 4 C 1S 0.01118 0.01495 -0.02935 -0.03497 -0.01479 47 2S 0.09223 0.15530 -0.44434 -0.43480 -0.17757 48 2PX 0.02906 -0.01580 0.01377 -0.06223 0.01646 49 2PY 0.06772 -0.02772 0.00851 -0.02625 0.04687 50 2PZ -0.02319 0.01332 0.06889 -0.00953 0.06552 51 3S -0.17756 -1.18884 1.12665 2.26643 0.66666 52 3PX -0.18326 0.21175 0.01714 -0.14744 0.12800 53 3PY -0.18762 -0.21539 0.11226 0.42519 0.32693 54 3PZ 0.23768 0.36139 -0.11755 -0.48007 -0.09599 55 4XX -0.04727 -0.02922 0.02459 -0.05586 0.02435 56 4YY -0.05469 0.01478 0.00691 -0.09551 -0.10515 57 4ZZ 0.11019 0.03260 -0.06825 0.14008 0.05327 58 4XY -0.04700 -0.02771 -0.02596 -0.00285 0.01772 59 4XZ -0.05538 -0.09823 0.12588 0.01119 0.14532 60 4YZ 0.12534 0.01271 -0.11120 0.00856 -0.07455 61 5 H 1S -0.03858 -0.08272 0.04184 -0.01687 0.18365 62 2S -0.03671 0.13559 0.15301 -0.08273 0.10419 63 6 H 1S 0.05223 0.07517 0.09957 -0.10179 0.13271 64 2S 0.00429 -0.01642 0.24380 -0.06493 -0.02040 65 7 H 1S 0.09798 0.06387 -0.00769 -0.14747 -0.03210 66 2S -0.00090 -0.08086 -0.32053 -0.07139 -0.06816 67 8 H 1S -0.01495 0.01654 -0.06434 -0.13404 0.01852 68 2S -0.12191 0.03907 -0.09741 0.01776 0.01709 69 9 C 1S -0.00456 -0.01174 0.01051 -0.04798 0.02060 70 2S -0.05965 -0.10415 0.23994 -0.50708 0.20268 71 2PX -0.00161 0.12929 -0.07755 0.05111 -0.04441 72 2PY 0.00367 0.04152 -0.05509 -0.22122 0.08832 73 2PZ -0.01701 -0.06044 -0.06045 -0.08465 0.01003 74 3S -1.05970 -0.31986 0.97926 1.70651 -2.07132 75 3PX -0.25581 -0.68161 1.07448 -0.73951 -0.59780 76 3PY 0.79886 0.80389 -0.59055 1.63120 -0.31097 77 3PZ 0.38644 -0.15078 0.25923 0.16763 -0.47926 78 4XX -0.09157 -0.24659 -0.14319 0.05659 0.02470 79 4YY -0.10857 0.01085 0.07326 -0.10373 -0.02817 80 4ZZ 0.16534 0.17927 0.12312 -0.01262 0.00312 81 4XY -0.10126 0.26797 0.02739 -0.02846 -0.00580 82 4XZ -0.02625 0.14422 0.08248 0.13116 -0.19412 83 4YZ 0.16374 -0.17938 -0.13577 0.14494 -0.00285 84 10 H 1S 0.07687 -0.27286 -0.03319 -0.43186 0.20870 85 2S -0.12170 -0.34925 0.24527 -0.82715 0.30692 86 11 C 1S -0.01799 -0.00057 0.01074 -0.01155 0.00325 87 2S -0.47512 0.13337 0.28436 -0.05527 -0.08549 88 2PX -0.01408 -0.10290 -0.01433 -0.06954 -0.06727 89 2PY -0.08342 -0.05228 0.09381 0.07102 -0.02602 90 2PZ 0.05930 -0.01188 0.04350 0.01214 -0.03556 91 3S 1.81502 0.21704 -1.35633 1.13025 -0.02825 92 3PX 0.61252 1.06504 -1.27746 0.45859 0.63936 93 3PY 0.85731 0.69362 -0.70016 -0.68666 0.86272 94 3PZ 0.75236 0.71272 -1.19306 0.14774 0.69103 95 4XX 0.34672 -0.01274 0.06500 0.08681 0.03582 96 4YY 0.08472 -0.09764 -0.03292 -0.02622 -0.03981 97 4ZZ -0.41320 0.11207 -0.06928 -0.05751 0.05498 98 4XY 0.20816 -0.15125 -0.08494 -0.04291 0.10300 99 4XZ -0.09473 -0.02569 0.01996 0.12680 -0.16658 100 4YZ -0.12268 0.22736 0.06551 -0.01270 0.01107 101 12 H 1S 0.16596 0.27672 -0.30572 -0.16328 0.30681 102 2S 0.34215 0.53001 -0.52130 -0.11192 0.53558 103 13 H 1S 0.05943 0.00040 -0.08739 -0.04743 -0.11462 104 2S 0.08853 0.12536 -0.03153 -0.34957 -0.27509 105 14 H 1S 0.20861 -0.11414 -0.23339 0.23486 -0.23502 106 2S 0.29577 -0.27830 -0.35341 0.47840 -0.27519 107 15 C 1S 0.00144 0.00539 0.01624 -0.03715 -0.00535 108 2S 0.10104 0.04367 0.29730 -0.59873 -0.20069 109 2PX 0.09048 -0.09855 0.07762 -0.05549 -0.05763 110 2PY 0.04367 -0.01642 -0.07667 -0.00328 -0.10468 111 2PZ -0.02514 0.03583 0.00906 -0.00876 -0.02069 112 3S -0.38309 -1.21510 -1.49991 3.60819 0.53844 113 3PX -0.37818 -0.43269 -0.83528 1.61884 0.38104 114 3PY 0.15958 -0.02390 -0.02722 0.39159 0.09503 115 3PZ -0.40344 -0.72700 -0.90589 1.95039 0.43191 116 4XX -0.21262 0.27308 -0.12215 0.07329 0.03633 117 4YY 0.04847 -0.06432 0.05484 0.00952 0.05568 118 4ZZ 0.12609 -0.18949 0.03650 -0.07373 -0.11038 119 4XY -0.03000 0.03479 0.09614 -0.06773 0.09767 120 4XZ -0.04826 0.05554 0.09325 -0.04633 0.05751 121 4YZ -0.02123 0.00558 -0.02712 0.04485 0.03906 122 16 H 1S -0.04883 -0.10868 -0.17827 0.28933 0.09097 123 2S -0.15883 -0.18522 -0.33792 0.59123 0.14648 124 17 C 1S -0.00540 0.00214 -0.02189 0.02605 0.00333 125 2S -0.17063 -0.02504 -0.49102 0.56366 0.02492 126 2PX -0.03951 -0.03690 -0.08377 0.10335 0.07730 127 2PY 0.02247 0.00274 0.09367 0.01096 0.10555 128 2PZ -0.01829 -0.05253 0.04747 0.06917 0.05701 129 3S 0.65905 0.68992 1.80603 -2.88923 -0.19834 130 3PX 0.48956 0.18274 0.58070 -0.52894 -0.15944 131 3PY -0.06057 -0.76730 -1.13290 1.72058 -0.30966 132 3PZ 0.43718 0.41078 0.61071 -0.89611 -0.01024 133 4XX 0.11581 -0.00824 0.13656 0.02625 -0.14191 134 4YY -0.02138 0.00813 0.11635 -0.03017 0.12069 135 4ZZ -0.09428 0.02730 -0.23104 -0.04237 0.00356 136 4XY 0.07199 -0.10694 -0.05866 -0.06894 -0.04166 137 4XZ -0.01127 0.02452 -0.02543 0.08398 0.03241 138 4YZ -0.04630 0.01730 0.02133 0.06723 0.09255 139 18 H 1S 0.05456 0.08895 0.15158 -0.19552 0.08590 140 2S 0.11920 0.27491 0.32506 -0.41213 0.07164 141 19 O 1S 0.03286 0.02294 -0.06382 -0.01588 -0.01645 142 2S 0.43113 0.23935 -0.93362 -0.19473 -0.13966 143 2PX 0.03038 0.12534 -0.05483 -0.08601 0.02665 144 2PY 0.09814 0.02373 -0.15445 -0.11693 0.09186 145 2PZ 0.06807 0.02909 -0.06496 -0.08514 0.06429 146 3S -1.44033 -0.97169 3.01930 0.60137 0.60867 147 3PX -0.09491 -0.42457 0.13614 0.67175 -0.11030 148 3PY -0.52399 -0.35967 0.93205 0.47041 -0.00828 149 3PZ -0.17487 -0.08300 0.36879 0.69525 -0.15657 150 4XX 0.05393 -0.05762 -0.29147 -0.15733 0.06033 151 4YY 0.20145 0.26318 -0.23781 0.15973 -0.26041 152 4ZZ 0.09507 0.00283 -0.16143 -0.15561 0.11036 153 4XY 0.21753 0.14895 0.07456 -0.06268 0.07911 154 4XZ 0.13480 0.03281 -0.17137 -0.07398 -0.11528 155 4YZ -0.17887 -0.12199 -0.20777 -0.06452 -0.01816 156 20 O 1S 0.00080 -0.00878 -0.00079 -0.04246 -0.05127 157 2S -0.07775 -0.12080 0.15114 -0.68976 -0.73510 158 2PX -0.01385 -0.03975 -0.04242 -0.06075 0.01938 159 2PY 0.03550 0.02435 0.04513 0.23507 -0.03191 160 2PZ -0.00872 -0.03289 -0.03557 -0.02592 0.07206 161 3S 0.14655 0.52456 -0.33715 2.03757 2.53175 162 3PX 0.14011 0.17023 0.36014 0.57867 -0.40324 163 3PY -0.08419 -0.18827 -0.35597 -1.35522 -0.17501 164 3PZ -0.10385 0.01104 0.23929 0.19356 -0.52780 165 4XX 0.16462 0.16688 0.14499 -0.15245 -0.14721 166 4YY -0.01887 -0.04619 0.08785 -0.29268 -0.36308 167 4ZZ -0.18016 -0.22376 -0.15360 -0.05235 0.00799 168 4XY 0.05565 0.11727 0.20743 0.01982 -0.05831 169 4XZ -0.03327 0.03444 0.02666 -0.05239 -0.30789 170 4YZ -0.17469 -0.26277 0.03982 0.04028 -0.20717 171 21 C 1S 0.00310 -0.00121 0.02203 0.05349 0.02904 172 2S 0.00137 -0.03244 0.33307 0.67691 0.46068 173 2PX -0.02981 -0.05036 0.08105 0.07048 -0.04074 174 2PY -0.06428 -0.11044 0.09131 -0.15103 -0.02352 175 2PZ -0.09674 -0.02884 0.11639 0.09752 -0.09182 176 3S 0.29494 0.26258 -1.77763 -3.31081 -1.23348 177 3PX -0.19560 0.09230 0.35606 0.53521 0.36166 178 3PY -0.25366 -0.29804 0.08380 -0.34702 -0.26728 179 3PZ 0.07721 -0.29922 0.23443 0.21188 0.47309 180 4XX -0.04087 -0.01930 0.06527 0.03945 -0.07889 181 4YY 0.03013 -0.06711 -0.16837 -0.19628 0.07547 182 4ZZ 0.02491 0.09924 0.07741 0.10599 0.01680 183 4XY -0.01923 -0.08390 -0.08092 -0.04120 0.09229 184 4XZ -0.03515 0.00949 -0.01605 0.04898 -0.28015 185 4YZ 0.15036 0.15421 -0.06833 -0.11735 0.08775 186 22 H 1S 0.02228 -0.04881 0.09090 0.26523 0.05229 187 2S 0.06943 -0.13766 0.14257 0.27566 0.13346 188 23 H 1S -0.01903 0.03180 0.08303 0.19954 0.04071 189 2S -0.14267 0.02796 0.21155 0.41570 -0.02652 131 132 133 134 135 V V V V V Eigenvalues -- 1.75520 1.76276 1.80593 1.85006 1.87238 1 1 C 1S 0.00371 0.04427 0.08354 -0.05606 0.00765 2 2S -0.02225 0.53842 1.16082 -0.44274 -0.04477 3 2PX 0.07342 -0.03699 0.07518 -0.02304 0.04969 4 2PY 0.25467 0.11733 0.04288 -0.13157 0.01562 5 2PZ -0.02134 -0.05800 -0.07762 -0.01671 0.01979 6 3S 0.22905 -2.37903 -4.28112 2.57495 0.16041 7 3PX -0.50274 0.51773 -0.22317 -0.07556 -0.75773 8 3PY -0.19012 0.49440 0.76905 0.32957 -0.12496 9 3PZ -0.22473 0.62722 0.93605 -0.43839 -0.00118 10 4XX -0.12473 0.12617 -0.00125 0.21324 -0.09079 11 4YY -0.09159 0.14981 -0.16883 -0.20931 0.00793 12 4ZZ 0.23644 -0.26901 0.19636 0.01923 0.09290 13 4XY 0.19950 -0.01556 -0.16023 -0.03206 0.12811 14 4XZ 0.17513 -0.14823 0.08859 -0.14055 0.01727 15 4YZ 0.33572 0.03200 0.06706 -0.20787 -0.04851 16 2 C 1S -0.00119 -0.01137 0.01729 0.04463 0.00173 17 2S 0.39557 -0.19913 0.17675 0.48312 -0.12508 18 2PX 0.09953 0.04181 -0.04503 0.01316 -0.00572 19 2PY -0.20903 0.07259 -0.15713 -0.00902 0.08021 20 2PZ 0.15652 0.05562 0.00230 -0.01566 0.02676 21 3S -1.14973 1.57391 0.74013 -2.40882 -0.16139 22 3PX 0.47871 -0.65717 0.27464 -0.16912 0.33510 23 3PY 1.35318 -1.30063 -0.30791 0.73406 0.12206 24 3PZ 0.17143 -0.48981 0.49120 -0.33037 0.12813 25 4XX -0.01691 0.16491 0.11918 0.03136 -0.08430 26 4YY -0.07743 -0.07148 0.03939 -0.05957 0.21570 27 4ZZ 0.03786 -0.03527 -0.05765 0.06902 -0.13023 28 4XY -0.00385 0.10913 -0.13094 -0.10916 -0.15034 29 4XZ 0.01617 -0.10298 -0.18446 -0.16028 0.14336 30 4YZ 0.19388 0.08734 -0.00585 -0.05584 0.04579 31 3 C 1S -0.00117 0.00126 0.03109 0.00105 -0.00657 32 2S 0.34976 -0.09991 0.26583 -0.15515 -0.01937 33 2PX 0.13795 -0.10214 -0.06969 -0.05092 0.04087 34 2PY 0.02963 -0.09674 0.01912 -0.02197 0.01285 35 2PZ 0.16137 -0.04157 -0.02841 0.00451 0.01531 36 3S -0.49826 -0.59740 -2.59352 1.45923 0.65403 37 3PX -0.35978 -0.13998 -0.62015 0.00355 -0.12387 38 3PY -0.62547 0.63704 -0.86282 0.99727 0.71874 39 3PZ -0.41266 -0.41034 -1.11083 0.07078 0.29881 40 4XX -0.08048 0.03779 0.05117 0.20317 -0.12533 41 4YY 0.15005 0.11002 -0.10858 -0.06713 0.00282 42 4ZZ -0.11285 -0.13554 0.05938 -0.02233 0.11218 43 4XY -0.08394 -0.02744 0.07198 0.07240 -0.17647 44 4XZ -0.17078 -0.09268 0.06595 -0.29615 -0.16904 45 4YZ -0.10896 -0.12809 -0.02978 0.07788 -0.10989 46 4 C 1S -0.01532 -0.06379 -0.10905 -0.00417 0.00596 47 2S -0.24132 -0.75759 -1.37910 0.31854 0.22460 48 2PX -0.10096 -0.08315 -0.01090 -0.00703 -0.07133 49 2PY -0.20358 0.02316 0.01617 0.06817 0.04246 50 2PZ -0.10565 -0.05161 0.14771 0.01929 -0.01979 51 3S 0.65891 2.94000 5.49620 -1.03702 -0.75584 52 3PX 0.24476 0.08713 -0.07471 0.19215 0.73900 53 3PY 0.49114 0.32010 1.10886 -0.72338 -0.33882 54 3PZ -0.14703 -0.04323 -0.72841 -0.05255 -0.03302 55 4XX -0.10134 -0.01704 -0.03183 0.18452 0.16111 56 4YY 0.38604 -0.05236 -0.10102 -0.19075 -0.07271 57 4ZZ -0.26760 0.04723 0.11721 0.02493 -0.10797 58 4XY -0.01663 0.10172 0.04356 -0.18476 0.23448 59 4XZ -0.03044 -0.21583 -0.01399 -0.18355 -0.07085 60 4YZ -0.20688 0.38509 -0.04838 -0.19072 0.18834 61 5 H 1S 0.05408 0.13481 0.33718 -0.31963 0.18293 62 2S 0.19898 -0.08655 0.35622 -0.07633 0.24499 63 6 H 1S -0.02073 0.18104 0.15790 -0.29741 -0.09744 64 2S -0.07730 0.13483 0.01633 -0.08047 -0.14960 65 7 H 1S -0.13946 -0.13575 -0.39554 -0.14434 -0.12114 66 2S 0.03295 -0.40596 -0.24928 -0.10747 -0.14761 67 8 H 1S -0.02886 -0.20678 -0.41507 -0.07260 0.11959 68 2S 0.10212 -0.16975 -0.10756 0.09518 0.16659 69 9 C 1S -0.00878 0.00617 -0.01728 -0.02610 -0.01261 70 2S -0.04965 -0.02498 -0.34168 -0.24232 -0.25448 71 2PX -0.04167 0.03847 0.08199 -0.08911 -0.13352 72 2PY 0.05896 -0.02639 0.10135 0.01585 0.02532 73 2PZ -0.00709 -0.00393 -0.05956 -0.02481 -0.18983 74 3S -0.04834 0.66560 1.65424 1.13455 0.72109 75 3PX 0.10979 0.06838 0.25569 0.23014 0.21702 76 3PY -0.45984 -0.61645 -1.15120 -0.75249 -0.23336 77 3PZ 0.06047 -0.01891 0.37417 0.37572 0.06796 78 4XX -0.02262 -0.04890 -0.03481 0.02693 0.02081 79 4YY -0.01127 0.02434 0.02915 0.02919 0.07061 80 4ZZ 0.03205 0.08821 0.06170 -0.07134 -0.06375 81 4XY 0.00508 -0.04001 -0.08875 -0.08240 -0.31322 82 4XZ -0.06489 -0.16139 -0.14076 -0.00643 0.13492 83 4YZ -0.01668 -0.03009 -0.00601 0.00380 -0.22898 84 10 H 1S 0.09755 0.07236 0.01009 0.03163 -0.28599 85 2S 0.17841 0.13328 0.42715 0.25177 0.10995 86 11 C 1S -0.00555 0.02218 0.01218 0.00044 0.00189 87 2S -0.18761 0.48425 0.28418 0.15381 0.01642 88 2PX 0.02428 -0.07129 -0.07865 -0.11907 -0.15099 89 2PY -0.00771 0.05418 -0.00818 -0.05353 0.10949 90 2PZ 0.00310 0.08948 0.02902 -0.01308 -0.11985 91 3S 0.14446 -1.89386 -1.56712 -1.33346 -0.55993 92 3PX -0.12414 -0.50826 -0.31161 -0.27138 -0.14638 93 3PY -0.01889 -0.20131 -0.53212 0.01079 -0.31143 94 3PZ 0.04325 -0.86690 -0.65391 -0.51958 -0.16550 95 4XX 0.07694 -0.02351 0.03685 -0.01179 0.12277 96 4YY -0.01683 -0.01255 -0.02963 -0.03966 -0.24285 97 4ZZ -0.04842 0.00140 -0.07543 -0.02150 0.13927 98 4XY -0.01873 0.02408 -0.09471 0.09483 0.05385 99 4XZ -0.08200 0.00868 0.10312 0.12189 0.25296 100 4YZ 0.00628 0.02675 0.09198 -0.00483 0.15252 101 12 H 1S 0.05778 -0.02180 -0.07403 -0.05571 -0.29629 102 2S -0.09277 -0.17227 -0.15561 0.00293 0.07375 103 13 H 1S -0.15878 0.12993 0.05454 0.06033 0.20263 104 2S -0.23289 0.29304 -0.21816 0.24058 0.18248 105 14 H 1S -0.24742 0.13239 0.02637 0.22980 -0.12401 106 2S -0.39697 0.50049 -0.12288 0.04337 -0.06371 107 15 C 1S -0.00186 0.00005 -0.00950 0.02840 0.00873 108 2S 0.18784 -0.03333 -0.24935 0.52208 -0.01468 109 2PX 0.03404 -0.04418 -0.00837 0.09372 -0.06652 110 2PY 0.02596 0.18807 -0.08486 -0.07679 0.04794 111 2PZ 0.03554 -0.10266 0.00909 0.10320 -0.06763 112 3S -0.42457 0.24570 1.46270 -2.24390 -0.86733 113 3PX -0.02756 0.03165 0.82730 -0.74640 -0.32873 114 3PY -0.16182 0.06807 0.63963 0.10530 -0.25330 115 3PZ -0.03043 0.18078 1.11023 -0.94090 -0.47046 116 4XX 0.05939 -0.00812 0.06553 0.22116 -0.05983 117 4YY -0.09831 -0.13284 0.03458 -0.13745 -0.02604 118 4ZZ -0.00157 0.17663 -0.07325 -0.00654 0.03857 119 4XY -0.13480 -0.11041 -0.03855 0.00263 -0.05722 120 4XZ -0.07727 0.09491 -0.14840 -0.24746 0.08654 121 4YZ -0.18935 0.01534 0.09174 0.00285 -0.01670 122 16 H 1S 0.07483 -0.16100 0.28100 0.03626 -0.11180 123 2S 0.01522 0.07086 0.37851 -0.20036 -0.15021 124 17 C 1S -0.01494 0.01223 0.01332 -0.00174 -0.01399 125 2S -0.02526 0.25333 0.21398 0.04663 -0.06907 126 2PX -0.00290 -0.03421 0.12950 0.01754 -0.00172 127 2PY -0.05398 -0.08235 0.01698 -0.11206 -0.01999 128 2PZ 0.01532 -0.10482 0.11406 0.02692 -0.00865 129 3S 1.03012 -1.53994 -1.07229 0.98196 0.88455 130 3PX 0.43457 -0.46823 -0.02810 0.34061 0.08242 131 3PY -0.79161 0.96711 0.69722 -0.84760 -0.33752 132 3PZ 0.60342 -0.59836 -0.13378 0.50431 0.11874 133 4XX 0.14797 -0.09891 -0.00244 0.22822 -0.03574 134 4YY -0.24783 -0.04474 -0.03415 -0.14556 0.10966 135 4ZZ 0.09754 0.19265 0.05541 -0.00864 -0.07184 136 4XY -0.04732 0.01651 0.03221 0.03541 -0.04171 137 4XZ -0.01167 -0.01852 -0.17977 -0.24749 0.11605 138 4YZ 0.03120 -0.20982 0.13170 0.04106 0.01045 139 18 H 1S 0.22216 -0.27434 0.11594 0.26596 -0.06369 140 2S 0.30639 -0.27707 -0.13890 0.27399 0.07336 141 19 O 1S -0.00470 -0.04355 0.01116 -0.02554 -0.00748 142 2S -0.00006 -0.60278 0.24096 -0.49477 -0.15225 143 2PX -0.05008 0.04997 0.00382 0.02295 -0.02510 144 2PY 0.04605 -0.01587 0.03292 -0.04462 -0.05744 145 2PZ 0.04133 0.01899 0.05058 0.00256 -0.02325 146 3S 0.21291 2.07985 -0.56274 1.57961 0.44408 147 3PX 0.17224 -0.26137 -0.19884 -0.17345 -0.10431 148 3PY 0.00862 0.50493 -0.18716 0.38235 0.20693 149 3PZ 0.00140 0.00683 -0.22506 -0.02890 -0.04383 150 4XX 0.00711 -0.11904 -0.01257 -0.06922 -0.03640 151 4YY -0.06236 -0.26468 0.05037 -0.18133 -0.05502 152 4ZZ 0.04968 -0.02837 0.09076 -0.03659 -0.01888 153 4XY 0.05684 0.06749 -0.04551 0.11045 0.00302 154 4XZ 0.02870 -0.16165 0.21762 -0.08690 0.16409 155 4YZ -0.08007 -0.11620 -0.03026 -0.08349 0.03968 156 20 O 1S -0.00917 -0.01741 0.03560 -0.00135 -0.00168 157 2S -0.23242 -0.17977 0.46003 0.00407 -0.07133 158 2PX 0.02303 0.01705 -0.01530 -0.01657 0.04412 159 2PY 0.02149 -0.02246 0.02418 -0.05231 0.04713 160 2PZ 0.00217 -0.02684 -0.06291 0.00966 0.00870 161 3S 0.60235 0.58772 -1.75999 -0.03835 0.04724 162 3PX -0.04750 -0.08430 0.06706 0.15952 -0.11900 163 3PY -0.11577 -0.10612 0.46519 0.00394 -0.05647 164 3PZ -0.05954 -0.04706 0.15431 0.03058 -0.04021 165 4XX -0.01657 -0.04271 0.06094 -0.02090 0.05105 166 4YY -0.10326 -0.07013 0.27541 -0.02885 0.02062 167 4ZZ -0.00162 -0.00776 -0.00181 0.05029 -0.12926 168 4XY -0.02321 0.06063 0.03663 -0.10423 -0.04313 169 4XZ -0.14289 -0.18371 0.04044 0.00405 0.09900 170 4YZ -0.00602 -0.01943 0.03308 -0.04201 -0.03841 171 21 C 1S 0.01952 0.00654 -0.02628 0.02591 0.01466 172 2S 0.27827 0.17995 -0.44055 0.33515 0.01136 173 2PX -0.05316 0.01959 0.03109 -0.03117 0.00422 174 2PY 0.00068 0.04227 0.04217 0.04025 0.03456 175 2PZ -0.00930 0.02874 -0.02734 0.02087 -0.00039 176 3S -0.76721 -0.74880 1.57157 -1.04401 -0.24106 177 3PX 0.22440 0.24120 -0.38001 0.27096 0.16068 178 3PY -0.07402 -0.00481 0.20741 -0.09373 -0.05507 179 3PZ 0.23605 0.19826 -0.22889 0.24445 0.07324 180 4XX -0.07482 -0.01153 -0.01213 -0.14270 -0.21880 181 4YY 0.02992 -0.07506 0.10749 0.10500 0.30961 182 4ZZ 0.04354 0.07894 -0.07106 0.01585 -0.10710 183 4XY 0.00758 -0.02230 -0.11609 0.09048 0.13203 184 4XZ -0.06136 -0.12682 0.00228 -0.09578 -0.13546 185 4YZ 0.00361 -0.04853 0.09589 0.03758 0.25225 186 22 H 1S 0.10083 0.00266 -0.12635 0.14556 0.09458 187 2S 0.04068 0.05569 -0.08691 0.05854 -0.03663 188 23 H 1S 0.03817 -0.03694 -0.03761 0.03175 0.15325 189 2S -0.03229 0.09120 -0.15826 0.09574 -0.05612 136 137 138 139 140 V V V V V Eigenvalues -- 1.87662 1.91049 1.92538 1.94179 1.95058 1 1 C 1S -0.00520 -0.00154 0.01421 -0.03466 -0.01801 2 2S 0.17319 0.26426 0.25209 -0.40942 0.39292 3 2PX -0.08507 0.00083 0.01878 -0.04752 0.02853 4 2PY 0.04753 -0.05646 0.00334 -0.01508 -0.02802 5 2PZ -0.03139 -0.04158 0.03315 0.08139 -0.16816 6 3S -0.57472 -0.64104 -0.99467 1.21124 -0.36716 7 3PX 1.05032 0.12544 0.22445 0.39642 -0.47262 8 3PY 0.10065 -0.09563 -0.10190 -0.27188 0.24899 9 3PZ -0.03862 0.14739 -0.07131 -0.43534 0.57147 10 4XX 0.07448 0.09807 -0.00776 0.02288 0.29099 11 4YY 0.04862 -0.14537 -0.15201 -0.17396 -0.21774 12 4ZZ -0.14731 0.03083 0.15341 0.17361 -0.12774 13 4XY -0.10479 0.07922 -0.09591 0.08252 0.20633 14 4XZ -0.05524 -0.01204 0.08335 -0.01403 -0.07417 15 4YZ 0.11201 -0.08502 0.03937 0.01206 -0.12664 16 2 C 1S 0.00058 -0.01771 -0.01607 -0.01280 -0.01065 17 2S 0.24770 -0.15145 -0.18817 -0.27375 0.09288 18 2PX 0.07149 -0.01078 0.00436 -0.00337 -0.01596 19 2PY -0.06301 0.07912 0.05846 0.14212 -0.04642 20 2PZ 0.00019 -0.02858 -0.01737 0.00029 0.04328 21 3S 0.14530 0.82268 1.17792 0.78939 0.14403 22 3PX -0.72269 -0.10055 -0.11121 -0.30429 0.23996 23 3PY -0.31218 -0.32807 -0.18686 -0.16960 0.20710 24 3PZ -0.10140 0.15443 0.14252 -0.18709 -0.18774 25 4XX 0.05143 -0.02391 -0.05996 -0.04657 0.10646 26 4YY -0.19451 0.07266 0.13753 0.15008 0.01050 27 4ZZ 0.11787 -0.06439 -0.07038 -0.07209 -0.13448 28 4XY 0.29758 0.20790 0.21673 0.15722 0.00024 29 4XZ -0.06659 0.01323 -0.06092 -0.00517 0.02086 30 4YZ 0.05062 0.04066 -0.00874 0.10655 0.17922 31 3 C 1S 0.00594 -0.00385 0.00700 0.01368 0.00357 32 2S 0.04826 -0.00514 0.18515 0.23870 0.16440 33 2PX -0.03270 -0.01143 0.00519 0.08122 0.00919 34 2PY -0.04924 0.00333 0.04259 0.06992 -0.03194 35 2PZ -0.03501 -0.03197 0.02536 0.05529 -0.09474 36 3S -0.98442 0.02470 -0.94995 -0.75926 -0.52910 37 3PX 0.19506 0.07562 0.02696 -0.08829 -0.41768 38 3PY -1.07685 -0.28195 -0.37651 -0.02357 -0.44024 39 3PZ -0.20837 0.13885 -0.22616 -0.11840 0.05326 40 4XX 0.04408 -0.11065 0.10676 0.15961 -0.39040 41 4YY 0.08483 0.02482 -0.04970 -0.24063 0.14873 42 4ZZ -0.15973 0.07327 -0.08068 0.03951 0.20009 43 4XY 0.20650 -0.04172 -0.00727 -0.07187 -0.03507 44 4XZ 0.31733 -0.05661 0.01756 0.04003 -0.01398 45 4YZ 0.15979 0.10948 -0.05614 -0.12469 0.26361 46 4 C 1S -0.00010 0.00005 -0.01762 0.01457 -0.02211 47 2S -0.21773 0.26337 -0.01286 0.20772 -0.07926 48 2PX 0.08552 0.03707 0.02930 0.04559 -0.01645 49 2PY -0.08282 0.06825 0.08499 0.08347 0.03594 50 2PZ -0.00153 -0.01736 -0.02831 0.00703 0.07759 51 3S 0.72068 -0.38442 0.65517 -0.55759 0.72914 52 3PX -0.93100 -0.01168 -0.41051 -0.40389 0.66137 53 3PY 0.60173 0.01320 -0.01784 -0.59081 0.22368 54 3PZ 0.14785 0.10292 0.14128 0.00328 -0.64770 55 4XX -0.26537 0.02660 -0.02980 0.06605 0.17923 56 4YY 0.13418 -0.12715 -0.07028 -0.16630 -0.20015 57 4ZZ 0.13444 0.08295 0.09036 0.09816 0.00620 58 4XY -0.25714 -0.10836 -0.04907 -0.01258 -0.09486 59 4XZ 0.14465 -0.03234 -0.08766 -0.03470 0.04132 60 4YZ -0.17814 -0.04773 0.04656 0.07139 -0.15882 61 5 H 1S -0.23634 -0.06808 -0.05413 -0.18665 -0.04925 62 2S -0.18253 0.05723 0.19106 -0.19070 0.10782 63 6 H 1S 0.15715 0.02485 0.11025 -0.06745 -0.16594 64 2S 0.26609 0.05922 0.14701 0.14031 -0.17598 65 7 H 1S 0.19223 -0.08663 0.02156 0.07319 -0.38364 66 2S 0.30167 0.14872 0.03242 0.03455 -0.07515 67 8 H 1S -0.08309 0.01380 -0.15977 -0.03672 0.10633 68 2S -0.20410 0.00050 -0.16732 -0.13081 0.24879 69 9 C 1S -0.00996 0.00200 0.00911 0.01713 0.00400 70 2S -0.08928 -0.09664 -0.18327 0.57994 0.23567 71 2PX -0.09057 0.02298 -0.05307 0.06831 0.00140 72 2PY -0.04255 0.18607 0.16637 -0.01113 -0.10778 73 2PZ -0.11834 0.05350 -0.00353 0.11039 -0.00276 74 3S 0.23904 -1.27909 -0.51605 -1.74750 0.06865 75 3PX -0.04790 -0.00041 -0.05191 -0.47897 0.16018 76 3PY 0.37605 0.95967 0.08014 1.86288 -0.40932 77 3PZ 0.12204 0.07976 -0.06388 -0.61630 -0.11549 78 4XX 0.06816 0.02303 0.06409 -0.13649 -0.03537 79 4YY 0.03197 -0.02230 -0.08310 0.13085 -0.01451 80 4ZZ -0.05789 -0.03390 -0.03087 -0.05480 0.05725 81 4XY -0.23854 -0.01966 -0.04260 -0.17603 0.05654 82 4XZ 0.01015 0.18847 0.13762 -0.12575 -0.10471 83 4YZ -0.22818 0.01116 -0.01985 -0.22461 -0.02547 84 10 H 1S -0.26877 -0.08552 0.02737 -0.49520 0.12623 85 2S -0.07542 -0.20847 0.00451 -0.58061 0.07060 86 11 C 1S -0.00194 -0.01597 -0.01518 -0.00835 0.00925 87 2S -0.10367 -0.39958 -0.11146 0.12140 0.02391 88 2PX -0.05744 -0.02006 0.06765 0.11186 0.11706 89 2PY 0.09343 0.13783 0.07646 0.08101 -0.07613 90 2PZ -0.08423 -0.01575 0.05215 0.05323 0.02256 91 3S 0.28842 1.59032 0.63511 1.72043 -0.15060 92 3PX -0.12850 0.55946 0.23361 0.14480 -0.44663 93 3PY -0.03880 1.03143 0.21979 0.52993 -0.47514 94 3PZ 0.00777 0.92142 0.37223 0.71198 -0.30090 95 4XX 0.13051 -0.05723 -0.08307 -0.07016 0.16189 96 4YY -0.23281 0.19031 0.19706 -0.11275 -0.11852 97 4ZZ 0.17389 -0.13682 -0.07821 0.23045 0.00693 98 4XY 0.13666 -0.27140 -0.10808 0.18983 0.07608 99 4XZ 0.10736 -0.03320 -0.09508 -0.25980 -0.08171 100 4YZ 0.05463 -0.07800 -0.02368 0.17980 0.01584 101 12 H 1S -0.21916 0.40808 0.19388 -0.11064 -0.17049 102 2S -0.03692 0.31095 0.06326 0.26234 -0.21052 103 13 H 1S -0.31497 -0.11608 0.05312 0.27506 -0.26561 104 2S -0.25640 -0.08407 -0.09639 -0.04938 -0.08631 105 14 H 1S 0.11304 -0.17721 -0.23878 -0.22138 -0.13647 106 2S 0.14162 0.03891 -0.01996 0.10126 -0.09127 107 15 C 1S -0.02356 -0.00788 -0.00706 0.00198 -0.01044 108 2S -0.04376 0.07220 -0.07783 0.07131 0.15819 109 2PX 0.06551 0.01957 0.00485 0.06336 0.02205 110 2PY -0.01309 0.05714 0.08181 0.13612 0.00689 111 2PZ 0.03556 0.00223 -0.02117 0.03279 0.01277 112 3S 1.59546 0.40744 0.73561 0.14131 0.23652 113 3PX 0.47044 0.07176 0.37117 0.27085 0.02973 114 3PY 0.17822 -0.09758 -0.13931 -0.15990 0.00024 115 3PZ 0.70384 0.12665 0.52853 0.42253 -0.00351 116 4XX -0.01994 0.06051 0.03986 -0.00760 0.02811 117 4YY 0.04345 -0.11947 -0.05518 0.06272 -0.16965 118 4ZZ -0.00230 0.07965 0.02431 -0.05775 0.15980 119 4XY 0.04103 -0.04355 -0.01222 -0.02342 -0.10895 120 4XZ 0.10251 0.08203 -0.03741 -0.22923 0.18066 121 4YZ 0.03697 0.02492 -0.02566 -0.07997 0.07908 122 16 H 1S -0.00864 -0.11145 0.06568 0.27738 -0.21742 123 2S 0.20326 0.04544 0.15774 0.11487 0.05038 124 17 C 1S 0.00769 -0.00271 0.00326 0.01410 -0.00634 125 2S 0.07820 0.07706 0.21094 0.19679 0.00521 126 2PX -0.01361 -0.03451 0.05261 0.04468 -0.04828 127 2PY 0.08048 -0.00015 0.02508 0.05965 -0.00568 128 2PZ -0.05178 -0.03880 0.04886 0.04387 -0.07468 129 3S -1.14028 -0.28553 -0.73363 -0.88459 0.02621 130 3PX -0.12217 -0.08788 -0.32203 -0.37768 0.06948 131 3PY 0.67478 0.36504 0.37039 0.16966 0.03087 132 3PZ -0.28250 -0.27253 -0.47501 -0.45596 0.08197 133 4XX -0.02941 0.03708 0.03153 0.10621 0.00741 134 4YY -0.06705 0.01071 0.01817 -0.03401 -0.03485 135 4ZZ 0.03208 -0.04327 -0.03739 -0.04921 0.03132 136 4XY -0.04474 -0.15692 -0.06013 -0.05390 -0.24623 137 4XZ 0.07333 0.05791 0.01471 -0.00193 0.03977 138 4YZ -0.13117 -0.15401 -0.12292 -0.06398 -0.12515 139 18 H 1S -0.16786 -0.24230 -0.17099 -0.07675 -0.16501 140 2S -0.14622 -0.08543 -0.12607 -0.05118 0.05384 141 19 O 1S -0.01100 -0.00544 0.02781 -0.00739 0.01594 142 2S -0.09128 0.03656 -0.21866 0.51103 0.33961 143 2PX -0.03345 0.15619 -0.13835 -0.08144 -0.10410 144 2PY -0.01266 0.13638 -0.12274 0.21233 -0.02465 145 2PZ -0.00554 0.16500 -0.16776 -0.00381 -0.04183 146 3S 0.35265 -0.09200 -0.06140 -1.07803 -0.86163 147 3PX -0.03312 -0.03034 0.26440 0.08765 0.09576 148 3PY 0.14518 -0.32691 0.00318 -0.39498 -0.09343 149 3PZ -0.05955 -0.11359 0.25676 -0.10228 -0.03443 150 4XX 0.02074 0.18880 0.05010 0.04672 -0.13033 151 4YY -0.04776 -0.40685 -0.09596 0.04197 0.28889 152 4ZZ -0.06096 0.18257 0.04526 0.09762 0.02744 153 4XY 0.06104 -0.06423 0.15937 0.10444 -0.09682 154 4XZ 0.03843 0.18660 0.23645 -0.08231 -0.00651 155 4YZ -0.01496 -0.12368 0.14672 -0.04077 0.11564 156 20 O 1S -0.00385 0.01905 -0.02016 -0.01710 -0.00298 157 2S -0.03344 -0.33512 0.03387 0.11125 0.19452 158 2PX -0.01581 -0.00020 0.14539 -0.10097 0.06184 159 2PY 0.01636 0.29322 -0.19591 0.06009 -0.12268 160 2PZ 0.00491 0.04605 0.11405 -0.05636 -0.05358 161 3S 0.13030 0.46962 0.32762 0.26314 -0.45158 162 3PX -0.04172 0.04116 -0.17326 -0.14525 -0.21607 163 3PY -0.08007 -0.51064 0.12852 -0.19021 0.34543 164 3PZ -0.06489 -0.00849 -0.18402 -0.09134 0.07946 165 4XX 0.00017 -0.14500 0.02764 -0.06439 0.08032 166 4YY 0.02806 0.20107 -0.20373 0.10561 -0.05803 167 4ZZ -0.06369 -0.11912 0.12575 -0.04747 0.03874 168 4XY -0.06581 0.17189 0.19886 0.18502 0.00381 169 4XZ 0.05546 0.03779 0.01756 -0.11361 -0.06143 170 4YZ 0.04039 0.14940 0.05858 0.16203 -0.11387 171 21 C 1S 0.01055 0.02261 0.01446 -0.03607 -0.02873 172 2S 0.12359 0.18092 0.08787 -0.20799 -0.24990 173 2PX -0.06801 0.00410 0.04004 -0.04875 -0.00117 174 2PY -0.00001 -0.12767 0.29522 -0.06178 0.04979 175 2PZ 0.01918 -0.05460 0.09555 -0.00604 -0.02642 176 3S -0.33213 -0.70602 -0.37353 0.94824 1.08492 177 3PX 0.18371 0.20684 0.05576 -0.16812 -0.13251 178 3PY -0.03668 0.14167 -0.21451 0.08079 0.03866 179 3PZ 0.10205 0.07702 -0.01021 -0.12211 -0.30435 180 4XX -0.23988 -0.00941 0.08393 0.01396 0.15189 181 4YY 0.24985 0.19139 -0.23406 -0.11429 -0.13213 182 4ZZ -0.04067 -0.18361 0.15304 0.09346 0.00272 183 4XY 0.12671 -0.23044 0.41022 -0.01966 0.07742 184 4XZ -0.08669 -0.04721 0.23029 -0.07464 0.00462 185 4YZ 0.08537 -0.09994 0.29885 -0.17329 0.05851 186 22 H 1S 0.14520 0.04674 0.06011 -0.13278 -0.23347 187 2S -0.05895 0.03081 0.02153 -0.08511 -0.10205 188 23 H 1S 0.03487 0.18560 0.09366 -0.25043 -0.03633 189 2S 0.00696 0.03431 -0.02415 0.00413 -0.04312 141 142 143 144 145 V V V V V Eigenvalues -- 1.96779 1.99541 2.00861 2.02051 2.04702 1 1 C 1S -0.01262 0.02416 -0.01540 -0.01003 -0.00464 2 2S -0.14134 0.05593 -0.03967 -0.26815 -0.00841 3 2PX -0.01959 0.07125 0.04859 0.00033 -0.00619 4 2PY -0.01008 -0.08226 0.10119 -0.03531 0.04544 5 2PZ -0.06861 0.03554 -0.09327 0.06631 -0.03010 6 3S 0.64050 -0.67302 0.72560 0.37758 0.38894 7 3PX -0.14989 0.07055 -0.33353 -0.11934 0.06730 8 3PY 0.26507 0.37040 -0.33960 0.28982 -0.03211 9 3PZ 0.29000 0.05429 0.10034 -0.14450 -0.15309 10 4XX 0.05795 -0.12657 0.12417 -0.09346 0.06086 11 4YY 0.23680 0.03972 0.04837 -0.02581 -0.04112 12 4ZZ -0.29302 0.07173 -0.18177 0.10661 -0.01716 13 4XY 0.15275 0.04906 0.21125 -0.17500 0.04907 14 4XZ -0.18819 0.19257 0.02177 -0.12837 0.04564 15 4YZ -0.06861 -0.23421 0.23429 0.05017 0.02982 16 2 C 1S 0.01835 0.03642 -0.00881 0.02246 0.01977 17 2S 0.25712 0.23330 0.39227 0.46531 0.40937 18 2PX 0.07420 0.02125 -0.12459 -0.08316 0.03301 19 2PY -0.07319 0.05937 -0.16095 -0.04904 -0.05157 20 2PZ 0.04038 -0.09745 -0.07439 -0.16477 0.00345 21 3S -1.03862 -1.10251 -0.47405 -0.99664 -1.26111 22 3PX -0.36935 -0.21290 0.43121 -0.02085 -0.03806 23 3PY -0.29541 -0.27148 0.52957 -0.21069 0.44086 24 3PZ -0.38238 0.56600 0.08301 0.22688 0.26296 25 4XX 0.12827 -0.09314 0.09159 -0.06448 0.01313 26 4YY -0.29095 0.06508 0.02637 0.10430 0.00321 27 4ZZ 0.12261 0.02294 -0.05524 -0.02699 -0.04549 28 4XY -0.28363 0.05104 -0.04244 -0.28290 0.11078 29 4XZ 0.09312 0.05290 -0.13541 -0.08026 0.03069 30 4YZ 0.06852 -0.28505 0.15476 -0.06772 -0.02331 31 3 C 1S -0.00814 -0.00651 0.00143 0.00413 -0.00124 32 2S -0.44906 -0.05824 0.28721 0.57104 0.06199 33 2PX -0.05836 -0.03254 -0.02338 0.04579 0.00286 34 2PY -0.08062 -0.06495 0.24723 0.12435 0.03490 35 2PZ -0.03409 0.00843 -0.03568 0.03663 0.02975 36 3S 1.24548 -0.00067 0.17896 -1.11567 0.14371 37 3PX 0.06273 -0.28707 0.08598 0.01201 -0.02393 38 3PY 0.28741 -0.15937 0.24172 -1.07351 0.08742 39 3PZ 0.27865 -0.22036 0.40985 -0.41596 0.05973 40 4XX -0.15133 -0.25098 0.15596 0.06836 0.04785 41 4YY -0.00613 0.22940 -0.30518 0.29038 -0.03133 42 4ZZ 0.21520 0.01210 0.24119 -0.34772 -0.00512 43 4XY 0.00787 -0.12701 0.02692 0.24278 -0.05742 44 4XZ 0.00202 -0.11204 -0.09432 -0.05771 -0.05461 45 4YZ 0.10411 0.10028 0.02996 0.04969 0.02667 46 4 C 1S 0.02727 -0.02680 0.02573 -0.01875 -0.00255 47 2S -0.11853 -0.13792 -0.02215 0.21024 0.00613 48 2PX -0.02893 -0.02020 0.03396 -0.08113 -0.00592 49 2PY -0.11331 0.00157 -0.06643 -0.01854 -0.01685 50 2PZ 0.10310 -0.03651 0.04474 -0.21358 -0.00316 51 3S -0.54615 0.93224 -0.72415 0.41934 -0.13074 52 3PX 0.53953 0.30887 0.31146 -0.33572 0.10196 53 3PY 0.21746 0.34296 -0.22742 0.18342 -0.02539 54 3PZ -0.23282 -0.19872 -0.09848 0.38880 -0.02738 55 4XX -0.03800 -0.06753 0.07009 0.06352 0.01732 56 4YY 0.08920 0.03778 0.10690 0.10104 0.04236 57 4ZZ -0.00453 0.01948 -0.16824 -0.19638 -0.06837 58 4XY 0.02403 -0.23559 -0.02083 0.11998 -0.08781 59 4XZ 0.14888 -0.07157 -0.02354 -0.15413 -0.06044 60 4YZ -0.08428 0.13442 0.05921 -0.12725 0.00286 61 5 H 1S 0.06007 0.02637 -0.08087 0.10932 -0.11308 62 2S -0.13390 -0.06530 -0.01501 -0.05420 0.02143 63 6 H 1S -0.11174 0.23478 -0.06778 -0.18028 0.02824 64 2S -0.17928 -0.07475 -0.12876 -0.08607 0.01408 65 7 H 1S -0.00402 -0.22766 -0.08143 0.05444 -0.08614 66 2S -0.07943 -0.07700 -0.09417 0.12284 0.00115 67 8 H 1S 0.20664 0.09665 0.15518 -0.24834 0.03210 68 2S 0.25709 0.11621 0.02896 -0.12258 0.03357 69 9 C 1S -0.00894 -0.02025 0.00928 -0.00337 -0.02663 70 2S -0.15165 -0.38087 0.11699 -0.04958 -0.35224 71 2PX 0.03004 0.11835 -0.05585 0.08568 0.07466 72 2PY 0.15907 -0.01642 0.01770 0.00465 0.14370 73 2PZ 0.00685 -0.01680 0.01545 0.00857 0.01455 74 3S -0.35001 1.71298 -0.79704 -0.49099 1.41587 75 3PX -0.11310 -0.18822 0.01674 -0.47139 -0.14358 76 3PY 0.98667 -0.07678 0.10331 1.23601 -0.59925 77 3PZ 0.11555 0.44950 -0.08844 -0.02335 0.08142 78 4XX -0.08574 0.02500 -0.06357 0.06912 -0.17253 79 4YY 0.07066 -0.06781 -0.04998 -0.02182 0.34359 80 4ZZ -0.03167 0.11584 0.11597 -0.04089 -0.20998 81 4XY -0.16878 -0.06566 0.04929 -0.08294 -0.00229 82 4XZ 0.03919 -0.21456 0.05600 -0.03942 -0.25615 83 4YZ -0.07916 0.00413 -0.03469 -0.07497 0.19827 84 10 H 1S -0.35560 -0.11468 0.07923 -0.27935 -0.12563 85 2S -0.25238 -0.06257 0.00924 -0.38505 0.11932 86 11 C 1S 0.00162 0.01675 -0.00528 -0.01461 0.00563 87 2S 0.24738 0.22813 -0.15316 -0.14242 0.00707 88 2PX -0.01313 0.01610 -0.00806 0.08439 -0.00837 89 2PY 0.08833 0.06831 0.01739 0.07522 -0.20244 90 2PZ 0.08706 0.07712 -0.02256 0.04066 -0.09135 91 3S 0.38534 -0.77239 0.48006 1.53781 -0.91392 92 3PX 0.31409 -0.25399 0.18721 0.25259 -0.38241 93 3PY 0.73755 -0.42620 0.27070 0.32670 -0.26196 94 3PZ 0.30927 -0.51294 0.42426 0.52771 -0.43794 95 4XX -0.16033 -0.03293 -0.02197 0.02130 -0.14670 96 4YY 0.12716 -0.01709 0.01236 -0.02887 0.16957 97 4ZZ 0.01448 0.07603 0.02830 0.06558 -0.09670 98 4XY -0.07008 0.00406 -0.05928 0.04771 0.19110 99 4XZ -0.10650 -0.05365 -0.01621 -0.17171 -0.11172 100 4YZ 0.12505 -0.02459 -0.06754 0.03753 0.31535 101 12 H 1S 0.18554 0.02878 0.08946 0.07425 -0.20808 102 2S 0.30161 -0.30092 0.24009 -0.01149 -0.07537 103 13 H 1S -0.08549 -0.21656 0.25787 -0.34435 0.03812 104 2S 0.04543 -0.04067 0.10288 -0.22281 0.02087 105 14 H 1S 0.47515 0.18256 -0.11327 0.23097 -0.01833 106 2S 0.17943 0.11034 -0.11308 0.06978 0.00500 107 15 C 1S 0.00640 -0.00520 0.01285 -0.01077 -0.00127 108 2S 0.08198 -0.16282 0.08115 -0.31326 0.03926 109 2PX 0.02469 -0.07313 0.00338 -0.08568 0.01103 110 2PY -0.08971 -0.07398 -0.05642 -0.17537 -0.04179 111 2PZ 0.06859 -0.06263 0.00576 -0.13671 -0.03029 112 3S -0.44711 0.48752 -0.69235 1.68862 -0.29777 113 3PX -0.27581 0.10575 -0.29792 0.39084 -0.15606 114 3PY 0.33369 0.34341 -0.03706 0.34119 0.02757 115 3PZ -0.35353 0.01775 -0.40977 0.57811 -0.18510 116 4XX -0.04466 0.13391 -0.02478 -0.04248 -0.02321 117 4YY 0.13527 -0.11337 0.05255 -0.22424 0.05306 118 4ZZ -0.07264 -0.03622 -0.00819 0.28704 -0.06839 119 4XY -0.04331 -0.08661 0.24725 0.21700 0.02609 120 4XZ -0.05559 0.19019 -0.03697 0.24654 0.09950 121 4YZ 0.06583 0.00005 0.37334 0.09012 0.10221 122 16 H 1S 0.05437 -0.16628 -0.06155 -0.32872 -0.06477 123 2S -0.11671 0.03667 -0.13241 0.21066 -0.04492 124 17 C 1S 0.00737 -0.00632 0.00325 0.00175 -0.00638 125 2S -0.18281 0.15520 -0.32616 0.28899 -0.07846 126 2PX -0.08308 0.01421 0.00735 0.05402 0.03252 127 2PY -0.03774 -0.12152 0.22270 -0.05581 0.08101 128 2PZ -0.07666 -0.00073 -0.01282 0.01808 -0.03566 129 3S -0.02380 0.02607 1.03644 -0.64076 0.69552 130 3PX 0.28510 0.32219 -0.01502 -0.04345 0.20607 131 3PY -0.02532 0.41254 -0.58097 0.58989 -0.29653 132 3PZ 0.32244 0.23429 0.04497 -0.01869 0.30020 133 4XX -0.01901 0.03808 -0.20949 -0.16638 -0.05592 134 4YY -0.11726 0.01733 0.38029 0.25344 0.11724 135 4ZZ 0.10238 -0.08076 -0.12972 -0.10939 -0.09756 136 4XY 0.06933 0.02445 -0.11391 0.05775 -0.00693 137 4XZ -0.01421 0.04119 -0.15030 -0.09816 0.10874 138 4YZ 0.24125 0.09115 -0.13910 -0.04560 -0.06023 139 18 H 1S 0.24043 0.05157 -0.21144 -0.09133 -0.06009 140 2S 0.03782 -0.03629 0.11397 -0.08108 0.13261 141 19 O 1S -0.00525 -0.00297 0.00781 0.00526 -0.02619 142 2S -0.00240 0.06219 0.05494 0.29768 -0.34631 143 2PX -0.07143 -0.10337 -0.03810 -0.00514 -0.21177 144 2PY 0.08022 0.00153 -0.01459 0.10411 -0.00996 145 2PZ -0.02376 0.07204 0.09036 -0.03683 -0.20723 146 3S 0.13117 -0.02539 -0.28578 -0.82963 1.19854 147 3PX 0.02382 0.16523 0.19665 0.03760 0.26165 148 3PY -0.15274 0.05551 -0.06692 -0.30954 0.35927 149 3PZ 0.00720 -0.27692 -0.24183 0.09066 0.42457 150 4XX 0.05229 0.14136 0.09261 0.02205 -0.06759 151 4YY -0.26112 0.06063 0.07476 -0.03865 -0.13257 152 4ZZ 0.17075 -0.20409 -0.12528 0.14099 0.02138 153 4XY 0.10124 0.16280 0.10634 0.01069 0.06623 154 4XZ 0.17300 0.07967 0.07265 0.01370 0.01703 155 4YZ 0.01400 -0.14676 -0.12768 0.03481 0.12746 156 20 O 1S -0.00994 0.01152 0.00013 -0.00302 -0.01502 157 2S -0.10026 0.34098 -0.12401 0.02602 -0.14790 158 2PX 0.08278 -0.14023 -0.00405 0.00120 -0.21014 159 2PY 0.05158 -0.00996 -0.01070 0.06645 0.13276 160 2PZ -0.03630 0.04053 0.08039 -0.02943 -0.16069 161 3S 0.32270 -1.04268 0.30165 0.06699 0.41816 162 3PX -0.09194 0.48853 0.02844 -0.04545 0.37045 163 3PY -0.36223 0.11841 0.04780 -0.23770 -0.38962 164 3PZ 0.09214 -0.11534 -0.25352 0.04853 0.26456 165 4XX -0.01147 0.05287 0.04536 -0.07213 -0.03281 166 4YY 0.01556 0.04983 -0.11946 0.07770 0.08594 167 4ZZ -0.03905 0.07213 0.03605 0.00165 -0.13622 168 4XY 0.28430 -0.11096 -0.13218 0.18884 -0.13571 169 4XZ -0.13734 -0.04975 -0.05938 -0.01016 -0.03630 170 4YZ 0.15691 0.36797 0.16679 0.02741 -0.14292 171 21 C 1S 0.00511 -0.01404 0.00286 -0.01213 0.04552 172 2S 0.05896 -0.15017 0.03097 -0.07247 -0.04965 173 2PX 0.02248 -0.02816 -0.01829 -0.00624 0.13848 174 2PY 0.07537 0.02281 -0.01468 -0.02476 -0.04553 175 2PZ 0.04082 0.07727 0.01500 -0.01909 0.13165 176 3S -0.32686 0.47447 -0.04673 0.29920 -1.30082 177 3PX 0.15553 -0.72833 -0.44764 0.13628 0.16827 178 3PY -0.07785 -0.07743 -0.13358 0.05743 0.08506 179 3PZ -0.09753 0.51528 0.55565 -0.31242 -0.26619 180 4XX 0.05819 -0.26024 -0.21405 0.11934 0.03353 181 4YY -0.15734 -0.03650 0.03857 -0.07897 0.14113 182 4ZZ 0.09253 0.29625 0.18342 -0.03755 -0.20790 183 4XY 0.14949 -0.03195 0.02339 0.02067 -0.15881 184 4XZ 0.03878 0.13045 0.04112 -0.04783 0.39812 185 4YZ 0.08400 -0.07209 -0.05167 -0.01381 0.11628 186 22 H 1S -0.03238 0.35326 0.29479 -0.19276 0.26923 187 2S -0.02581 0.20918 0.21587 -0.10769 -0.02171 188 23 H 1S 0.03658 -0.45070 -0.29939 0.05551 0.46796 189 2S 0.10146 -0.18781 -0.17220 0.09847 0.17844 146 147 148 149 150 V V V V V Eigenvalues -- 2.09099 2.11266 2.13474 2.18061 2.19272 1 1 C 1S 0.00922 -0.02127 0.01227 0.02773 0.02652 2 2S 0.04785 0.38752 0.39549 0.24912 0.22987 3 2PX 0.02295 -0.03009 -0.02367 -0.01855 0.01516 4 2PY -0.07432 -0.09201 -0.03731 -0.10923 -0.04227 5 2PZ 0.05275 -0.19426 -0.04974 0.07745 0.01992 6 3S -1.03548 0.29280 -0.72874 -1.89243 -1.34328 7 3PX -0.13316 -0.48533 0.35850 0.64260 -0.02147 8 3PY -0.00801 0.15356 0.06588 0.11426 0.11322 9 3PZ 0.46632 0.31546 0.35397 0.44326 0.36786 10 4XX -0.05820 0.02190 0.44908 0.01565 -0.16480 11 4YY -0.03649 -0.13501 -0.35725 -0.12547 0.02638 12 4ZZ 0.08345 0.02757 -0.09715 0.08850 0.13030 13 4XY -0.06431 -0.11019 -0.16701 0.35846 0.11216 14 4XZ -0.12719 -0.11966 0.06227 -0.14761 -0.22000 15 4YZ -0.00847 -0.02732 0.18167 -0.05370 -0.03299 16 2 C 1S -0.05236 0.00376 -0.01114 -0.03643 -0.02159 17 2S -0.87350 0.02041 -0.03078 -0.52066 -0.21650 18 2PX -0.16421 0.08794 0.08432 -0.00624 -0.02667 19 2PY 0.06733 0.00729 -0.15958 0.04429 0.04065 20 2PZ -0.04374 0.13135 0.19815 0.02032 -0.03319 21 3S 3.43300 -0.85321 0.37154 2.58999 1.39543 22 3PX 0.22002 0.40786 0.11424 -0.76738 -0.27932 23 3PY -1.07265 0.44404 0.03534 -1.50418 -0.72690 24 3PZ -0.59498 0.00792 0.02241 -0.21444 -0.12254 25 4XX 0.19406 -0.09357 0.20361 0.08812 -0.02325 26 4YY -0.09003 0.04367 -0.13400 -0.27297 -0.11852 27 4ZZ -0.01306 -0.03499 -0.09011 0.23340 0.13075 28 4XY -0.15103 -0.08964 -0.06711 0.20103 0.18868 29 4XZ -0.25709 0.26538 -0.11357 -0.06450 -0.03115 30 4YZ -0.04408 0.26731 -0.00836 -0.20106 -0.12859 31 3 C 1S 0.00275 0.00198 -0.01450 0.01547 0.01621 32 2S 0.09402 -0.28591 -0.05129 0.47750 0.31119 33 2PX 0.01824 -0.00857 0.11327 0.13747 0.02978 34 2PY -0.02567 -0.09725 -0.12208 0.04205 0.06534 35 2PZ -0.07155 0.00772 0.18858 0.11718 -0.01295 36 3S -0.74935 0.61889 -0.36897 -2.16599 -1.16950 37 3PX -0.10171 0.38215 -0.12181 -0.19942 -0.08495 38 3PY -0.46000 0.28929 -0.12195 -1.29319 -0.70124 39 3PZ -0.12758 0.02281 -0.16294 -0.48326 -0.10517 40 4XX -0.21722 0.19678 -0.04240 -0.02708 -0.01719 41 4YY 0.16120 0.00392 0.12885 -0.01463 -0.04874 42 4ZZ -0.00103 -0.18036 -0.16361 -0.01688 0.04989 43 4XY -0.01698 0.25367 -0.15765 -0.01516 -0.04329 44 4XZ 0.14153 0.08880 0.06027 0.00092 -0.05821 45 4YZ -0.00173 -0.04805 -0.11598 0.00242 0.08539 46 4 C 1S 0.00053 -0.00571 -0.01327 -0.01417 -0.01271 47 2S 0.08719 0.18205 0.24582 -0.07807 -0.10380 48 2PX 0.02025 -0.00119 0.00613 0.00916 0.01523 49 2PY 0.07155 0.11884 0.13768 0.02202 0.01523 50 2PZ -0.02981 0.02591 -0.00595 -0.06542 -0.05408 51 3S 0.35544 -0.24420 0.25474 1.43702 0.94810 52 3PX -0.24794 -0.04251 0.04726 -0.34518 -0.20924 53 3PY 0.09407 -0.38481 -0.05041 0.40837 0.33154 54 3PZ 0.07703 0.19743 0.11324 0.06722 0.05583 55 4XX -0.09187 0.31443 0.15530 0.15613 -0.08346 56 4YY -0.05930 -0.26798 -0.05488 -0.00672 0.04907 57 4ZZ 0.14442 -0.08660 -0.12430 -0.11104 0.03946 58 4XY 0.17990 0.27573 -0.23013 0.10892 0.11750 59 4XZ 0.07622 0.06559 -0.24858 -0.15247 -0.01162 60 4YZ 0.00359 -0.28984 0.06327 -0.10868 -0.12426 61 5 H 1S 0.22966 0.14720 -0.28409 0.06597 0.24637 62 2S -0.08787 -0.02380 -0.03972 -0.14377 0.06600 63 6 H 1S -0.10615 -0.25063 -0.01918 0.12479 -0.03372 64 2S -0.03547 -0.18461 0.10979 0.13467 -0.01632 65 7 H 1S 0.16814 0.12146 -0.22042 -0.11553 0.06003 66 2S 0.05835 -0.17578 0.03486 0.14039 0.04097 67 8 H 1S -0.07650 -0.22106 -0.04738 -0.23642 -0.15015 68 2S -0.11669 -0.05731 -0.01749 -0.08204 -0.09378 69 9 C 1S 0.04603 0.00376 -0.00757 0.03413 -0.02969 70 2S 0.70896 -0.24292 -0.02432 0.60547 -0.39697 71 2PX -0.13254 0.07748 -0.09345 0.06743 0.00852 72 2PY 0.06822 0.07173 0.07242 -0.01620 0.19279 73 2PZ 0.05586 -0.01010 -0.03041 0.12484 -0.04462 74 3S -3.18826 0.27310 -0.02090 -2.68244 0.77927 75 3PX -0.08365 0.01366 0.26493 -0.60279 0.40655 76 3PY 0.68913 -0.24995 -0.38852 1.73747 -0.84623 77 3PZ -0.90840 0.22385 -0.04924 -0.46966 0.05494 78 4XX -0.33668 -0.02091 -0.01482 -0.05897 -0.09532 79 4YY 0.19055 0.00278 0.02746 0.06757 0.22934 80 4ZZ 0.01332 0.10757 -0.08434 -0.04835 -0.20024 81 4XY 0.05047 0.09647 -0.01282 0.16318 -0.15315 82 4XZ 0.28745 -0.16219 0.25739 -0.17806 0.17816 83 4YZ -0.07802 0.03274 0.03114 -0.20673 0.28923 84 10 H 1S -0.03598 0.07705 0.02345 -0.17064 0.02765 85 2S 0.00736 0.02516 0.21126 -0.38488 0.30095 86 11 C 1S -0.01370 -0.00046 0.00002 -0.03554 -0.02482 87 2S -0.41841 -0.02179 0.00804 -0.47519 -0.43824 88 2PX 0.03983 -0.04810 -0.00663 -0.09550 -0.00875 89 2PY -0.04748 -0.03371 -0.04100 0.12720 -0.22405 90 2PZ -0.07124 -0.01913 -0.02428 -0.10982 -0.13400 91 3S 1.85360 -0.33114 -0.13716 2.69489 0.15910 92 3PX 0.15943 0.10930 0.19388 0.88128 -0.07940 93 3PY 0.57474 0.23750 -0.08647 0.74321 -0.18339 94 3PZ 0.84864 0.03432 0.10828 1.11949 0.09624 95 4XX -0.13269 -0.13432 -0.01719 0.02593 0.01263 96 4YY 0.12203 0.06592 0.02453 0.10783 0.10406 97 4ZZ 0.06885 0.04894 -0.00420 -0.14316 -0.16687 98 4XY 0.11596 -0.10313 0.00124 0.04477 -0.11857 99 4XZ -0.06665 0.03202 -0.09374 0.32512 0.07122 100 4YZ 0.06049 -0.01081 0.07200 -0.10681 0.36213 101 12 H 1S -0.07767 0.10582 0.04556 -0.03633 -0.18910 102 2S 0.22654 0.08176 0.04325 0.37386 0.00410 103 13 H 1S -0.15073 -0.00908 -0.00338 -0.06866 -0.02886 104 2S -0.07583 0.02186 -0.05074 -0.31609 -0.14706 105 14 H 1S -0.00240 -0.13577 0.06763 0.22861 0.06603 106 2S 0.04596 -0.12754 -0.12576 0.31952 0.17010 107 15 C 1S -0.00454 -0.00775 -0.02092 -0.01717 -0.00520 108 2S -0.08459 0.11695 -0.60977 -0.47339 0.01575 109 2PX -0.02143 0.05224 -0.14673 -0.04002 0.05108 110 2PY 0.12596 -0.03218 -0.10090 -0.06531 0.00885 111 2PZ -0.04548 0.05290 -0.16076 -0.07496 0.00867 112 3S 1.21131 -0.56486 0.85362 2.53347 1.04276 113 3PX 0.44353 -0.35027 0.53697 1.10105 0.38240 114 3PY 0.06305 -0.19667 0.05942 0.24967 -0.02584 115 3PZ 0.64851 -0.25898 0.60934 1.36258 0.43739 116 4XX -0.05524 -0.19620 -0.19242 0.01043 0.11703 117 4YY -0.14679 0.09465 0.29044 0.12540 -0.04747 118 4ZZ 0.21774 0.09703 -0.15825 -0.07259 -0.05114 119 4XY -0.04762 0.03288 -0.17437 0.17693 0.13706 120 4XZ 0.00959 0.04634 0.19218 0.01799 0.02364 121 4YZ -0.10396 -0.16875 -0.00113 -0.08297 -0.03539 122 16 H 1S -0.03065 -0.02786 0.07764 0.14060 -0.00024 123 2S 0.19957 -0.09299 0.21220 0.42204 0.12753 124 17 C 1S 0.03485 -0.02252 -0.01093 0.01841 0.00663 125 2S 0.54525 -0.33799 -0.23855 0.10924 0.11003 126 2PX 0.03478 -0.07931 0.07321 -0.05300 -0.03515 127 2PY -0.15785 0.05491 0.11271 0.06183 -0.00731 128 2PZ 0.05379 -0.06393 0.06255 -0.01224 -0.02612 129 3S -2.51537 1.31629 -0.02960 -2.53005 -1.04678 130 3PX -0.81864 0.39338 0.12013 -0.58359 -0.38194 131 3PY 0.94494 -0.42681 -0.12199 1.12359 0.60115 132 3PZ -0.79893 0.56526 0.05436 -0.82120 -0.42919 133 4XX 0.06365 -0.08721 0.05001 0.02295 -0.03653 134 4YY -0.08271 -0.13024 0.09749 0.07106 0.01985 135 4ZZ 0.09915 0.17034 -0.15904 -0.15929 -0.01896 136 4XY -0.04254 0.03879 0.15773 0.17695 0.07121 137 4XZ -0.27377 0.28833 0.16754 0.08273 0.00951 138 4YZ 0.05455 -0.09115 0.27993 0.02306 -0.16952 139 18 H 1S 0.06047 -0.04870 0.18400 -0.03728 -0.14380 140 2S -0.32912 0.18319 0.01150 -0.33658 -0.19655 141 19 O 1S 0.00190 0.00729 -0.00195 0.01682 -0.01617 142 2S 0.07170 -0.14135 0.16105 0.00401 0.14960 143 2PX -0.13407 0.00949 0.00662 0.05626 0.01056 144 2PY -0.01055 -0.04358 0.07743 -0.09668 0.05942 145 2PZ 0.00197 0.05542 -0.00137 0.04895 0.00440 146 3S -0.41461 0.11161 -0.26369 -0.68966 -0.02695 147 3PX 0.41786 0.00027 0.05115 0.17705 0.15914 148 3PY -0.03685 0.01784 -0.12786 -0.06255 0.00216 149 3PZ -0.10556 -0.24912 0.04100 0.01466 0.19596 150 4XX 0.01508 0.15038 0.13534 0.15231 0.02179 151 4YY 0.11593 -0.00476 0.01373 0.09312 0.03257 152 4ZZ -0.09145 -0.14910 -0.09104 -0.20708 -0.08330 153 4XY 0.12753 0.17009 0.00869 0.00146 -0.09979 154 4XZ 0.08209 0.06153 -0.08626 0.19732 -0.07049 155 4YZ -0.02791 -0.08849 0.02114 -0.05782 0.13581 156 20 O 1S -0.02005 0.00536 0.00652 -0.02463 -0.01230 157 2S -0.59609 0.11663 -0.08379 -0.10111 0.11131 158 2PX -0.00369 -0.08734 0.08662 -0.04269 0.02934 159 2PY 0.07315 -0.00498 -0.01416 -0.01100 -0.11408 160 2PZ 0.08471 0.01339 0.06524 -0.11440 0.02211 161 3S 1.75010 -0.42177 0.04727 0.99143 -0.11439 162 3PX -0.33280 0.28662 -0.08332 -0.25329 0.14850 163 3PY -0.17903 0.12053 0.05384 -0.21413 0.09193 164 3PZ -0.46461 -0.10898 -0.05923 0.02147 0.03664 165 4XX -0.07542 0.11088 0.11643 -0.11012 0.25374 166 4YY -0.15656 0.00905 -0.05881 0.00664 -0.10941 167 4ZZ -0.03523 -0.04780 -0.06530 0.00482 -0.17849 168 4XY -0.19793 -0.15523 -0.04994 0.19102 -0.19795 169 4XZ -0.01832 -0.07049 0.03207 -0.18375 -0.08022 170 4YZ -0.00947 0.20057 0.06623 -0.17181 0.20910 171 21 C 1S 0.01310 0.00452 0.00338 0.00193 0.01452 172 2S -0.22503 -0.19603 0.12697 0.01834 0.31019 173 2PX 0.12091 0.09305 -0.02301 0.00989 -0.00415 174 2PY -0.09662 -0.00083 -0.01432 -0.00656 0.01265 175 2PZ 0.04856 0.03606 -0.03190 0.00502 -0.00578 176 3S -0.17376 0.20140 -0.13508 -0.16550 -0.68379 177 3PX -0.62563 -0.72381 0.02827 0.07757 0.25075 178 3PY -0.05131 -0.12420 -0.03650 -0.02378 -0.14714 179 3PZ 0.48365 0.52977 0.24455 0.00633 0.42503 180 4XX -0.21007 -0.14227 0.00492 0.04847 0.05108 181 4YY 0.16767 0.03389 -0.04313 0.06315 -0.31092 182 4ZZ 0.06168 0.15375 0.04381 -0.11829 0.24330 183 4XY -0.01083 -0.01918 -0.00461 0.26065 -0.10363 184 4XZ 0.21946 0.06435 -0.15655 0.03306 -0.45796 185 4YZ -0.07926 0.00329 -0.03559 -0.21734 0.12119 186 22 H 1S 0.40116 0.27443 -0.02796 -0.00581 -0.14470 187 2S 0.27104 0.31623 0.07345 -0.00483 0.13865 188 23 H 1S -0.16773 -0.30391 -0.09932 0.01527 -0.17635 189 2S -0.14418 -0.17694 -0.07191 0.01380 -0.02332 151 152 153 154 155 V V V V V Eigenvalues -- 2.20240 2.23867 2.24303 2.26305 2.28815 1 1 C 1S -0.02549 0.02189 0.00737 -0.02603 0.01901 2 2S -0.19762 0.00212 -0.01996 -0.07641 0.46757 3 2PX 0.00460 0.06573 -0.00389 -0.02200 0.06065 4 2PY 0.05248 0.00549 -0.02836 0.00670 0.00013 5 2PZ -0.06576 0.08647 0.05526 -0.05482 -0.08123 6 3S 1.46916 -1.06880 -0.61044 0.94306 -1.45781 7 3PX -0.43991 0.38822 0.05315 -0.42244 -0.42011 8 3PY -0.13790 -0.05000 0.08538 -0.29653 0.20280 9 3PZ -0.44495 0.23857 0.28848 -0.11853 0.38032 10 4XX -0.16621 0.31923 -0.00664 -0.02934 -0.19542 11 4YY 0.12385 0.02131 0.00497 0.02187 0.07414 12 4ZZ 0.04695 -0.31638 0.01299 -0.02227 0.03329 13 4XY -0.26069 0.13126 0.04624 -0.28621 0.16984 14 4XZ 0.06704 0.44103 -0.11012 -0.04110 0.26493 15 4YZ 0.06296 -0.15288 0.01923 0.15228 0.02292 16 2 C 1S 0.02288 -0.01838 -0.02524 0.00902 0.00268 17 2S 0.28924 -0.39902 -0.33380 0.15444 -0.12306 18 2PX 0.01430 -0.04359 -0.01600 -0.04930 0.00351 19 2PY -0.02531 0.05260 0.02865 -0.04286 0.02193 20 2PZ -0.02993 -0.06052 0.00919 -0.01959 0.05058 21 3S -1.77410 1.91990 1.48236 -0.57082 0.51001 22 3PX 0.51629 -0.19385 -0.07969 0.74344 -0.12490 23 3PY 1.09707 -0.76254 -0.66035 0.47231 -0.33938 24 3PZ 0.22233 -0.12712 -0.37989 0.05730 -0.08281 25 4XX 0.03168 -0.10118 -0.04746 -0.19019 0.14247 26 4YY 0.07239 0.20416 -0.04625 0.18139 -0.19546 27 4ZZ -0.15210 -0.00576 0.12648 0.00814 0.05594 28 4XY -0.06215 -0.10484 -0.06125 -0.27731 -0.00873 29 4XZ 0.05690 -0.04534 -0.04207 -0.00788 0.12764 30 4YZ 0.07988 0.01952 0.01845 0.27073 0.00838 31 3 C 1S -0.00898 0.00927 0.00364 -0.00435 0.00908 32 2S -0.15499 0.04859 0.04106 -0.12864 0.16374 33 2PX -0.06413 0.00960 -0.01039 0.01135 -0.03205 34 2PY 0.00811 0.00883 0.00829 -0.07497 0.06548 35 2PZ -0.03237 -0.06729 -0.00069 -0.00830 -0.04102 36 3S 1.34285 -0.74318 -0.60964 0.37103 -0.71838 37 3PX 0.15052 -0.00868 -0.19485 -0.22180 -0.25685 38 3PY 0.72953 -0.39415 -0.27515 0.23256 -0.51100 39 3PZ 0.35615 -0.40177 -0.15140 0.35863 -0.21636 40 4XX -0.08239 0.07479 -0.01402 -0.00411 0.08869 41 4YY -0.01862 0.11670 -0.03173 -0.00722 -0.02955 42 4ZZ 0.13600 -0.19275 0.05003 -0.01499 -0.03784 43 4XY 0.03423 0.26629 -0.08904 -0.29602 0.04304 44 4XZ -0.09493 0.10549 -0.02893 0.00178 0.08089 45 4YZ 0.02178 -0.14874 0.07682 0.18070 0.24003 46 4 C 1S 0.02073 -0.01466 -0.01304 0.02059 -0.01670 47 2S 0.10820 -0.09004 -0.29581 0.30447 -0.54875 48 2PX -0.03104 0.05553 -0.03270 0.00295 -0.04747 49 2PY -0.04774 -0.00170 -0.02353 0.00181 -0.09449 50 2PZ 0.02850 -0.04198 0.03497 -0.02097 0.04486 51 3S -1.23283 0.72656 0.96895 -1.16992 1.57829 52 3PX 0.16497 -0.26080 0.16290 0.18151 0.42108 53 3PY -0.34624 0.36578 0.17518 -0.36492 0.41881 54 3PZ 0.12432 -0.25833 -0.26654 -0.09010 -0.35417 55 4XX -0.23843 0.26688 0.02256 -0.03356 0.35009 56 4YY 0.00041 0.05848 -0.02737 -0.07910 -0.14415 57 4ZZ 0.23776 -0.32807 0.05741 0.07426 -0.10323 58 4XY 0.00070 -0.18586 0.03227 -0.26228 0.08488 59 4XZ -0.12966 0.38822 -0.05280 0.08020 0.01499 60 4YZ -0.01177 0.19011 -0.00438 0.08578 0.08251 61 5 H 1S 0.06374 -0.31878 0.11384 0.05692 0.17259 62 2S 0.02521 0.09131 -0.14729 0.03729 0.22264 63 6 H 1S -0.09775 0.39913 -0.04744 -0.19348 0.18414 64 2S -0.07531 -0.01032 0.01951 -0.01747 -0.14375 65 7 H 1S 0.17523 -0.25515 -0.06237 -0.07589 -0.27868 66 2S -0.06202 0.25246 -0.18049 0.07674 -0.10498 67 8 H 1S -0.01586 0.28425 -0.05888 0.22987 -0.00701 68 2S 0.06177 -0.04891 0.06138 -0.00923 0.09229 69 9 C 1S -0.02003 0.01123 0.02919 0.00816 -0.02549 70 2S -0.22155 0.18371 0.40690 0.12868 -0.85423 71 2PX 0.01218 0.07073 -0.01358 0.07476 -0.12786 72 2PY 0.12094 0.05034 -0.15503 0.04529 0.10338 73 2PZ 0.01361 0.03460 -0.02312 0.08072 -0.18690 74 3S 0.54551 -1.15617 -0.61950 -1.05087 2.75545 75 3PX 0.12830 -0.18206 0.03856 -0.43705 0.64348 76 3PY -0.31588 0.59574 0.21061 0.70949 -1.90361 77 3PZ 0.15792 -0.34087 -0.38422 -0.41342 0.50492 78 4XX 0.13413 0.03125 0.35316 -0.10662 0.14033 79 4YY 0.23778 0.14108 -0.21770 0.10502 0.06146 80 4ZZ -0.39331 -0.21173 -0.13004 -0.01890 -0.10012 81 4XY 0.21067 -0.01776 0.07135 0.03252 -0.03286 82 4XZ -0.03132 0.00994 0.02348 -0.02951 0.25077 83 4YZ -0.07517 0.04597 -0.11532 -0.02680 0.07033 84 10 H 1S -0.07999 -0.11185 0.09876 -0.14961 0.12934 85 2S 0.08568 -0.10112 -0.10202 -0.23258 0.52786 86 11 C 1S -0.01492 -0.01588 0.02360 -0.01956 0.02411 87 2S -0.18073 -0.22328 0.54605 -0.42951 0.55130 88 2PX 0.01013 -0.03751 0.09136 -0.06244 0.09240 89 2PY -0.09870 -0.04896 0.14593 0.02096 -0.12438 90 2PZ -0.11213 -0.07168 0.15020 -0.11751 0.11502 91 3S -0.02111 0.99456 -0.61386 1.39567 -2.65326 92 3PX 0.04839 0.34937 -0.20684 0.53063 -0.88899 93 3PY 0.12059 0.50141 -0.19723 0.28437 -0.92388 94 3PZ -0.00158 0.48868 -0.43340 0.79884 -1.21444 95 4XX 0.02687 0.01884 0.29585 -0.07525 -0.20078 96 4YY 0.13759 0.04153 -0.23754 0.09774 0.08866 97 4ZZ -0.22440 -0.09542 -0.04869 0.00062 0.05016 98 4XY 0.10628 -0.08714 -0.06624 -0.00487 0.21909 99 4XZ 0.12914 0.14838 -0.25488 0.13572 -0.18633 100 4YZ 0.02771 0.16253 0.04219 0.04028 -0.05210 101 12 H 1S -0.08778 -0.04947 0.10819 -0.01521 -0.05680 102 2S 0.11031 0.24197 -0.19613 0.24320 -0.43109 103 13 H 1S 0.03964 -0.07954 -0.01661 0.00357 -0.11878 104 2S 0.18464 -0.12065 -0.06350 0.06662 -0.12273 105 14 H 1S -0.13701 -0.06364 0.04588 -0.14847 0.11057 106 2S -0.28228 0.11333 0.14137 -0.18823 0.07678 107 15 C 1S 0.01301 0.00226 0.00340 -0.00931 0.00713 108 2S 0.32905 0.02165 -0.07405 -0.04263 0.03155 109 2PX 0.01801 0.02015 0.00429 0.00636 0.05543 110 2PY -0.01421 0.03840 0.00458 0.02153 -0.04648 111 2PZ 0.06044 0.00777 -0.00005 -0.02820 0.01631 112 3S -1.65327 0.68147 0.54039 -0.05546 0.48859 113 3PX -0.80664 0.21505 0.43027 0.33079 0.32619 114 3PY -0.17203 0.06410 0.08301 -0.05024 0.24257 115 3PZ -0.83246 0.49008 0.28754 -0.32984 0.25094 116 4XX -0.12515 -0.10258 0.24062 0.43993 0.25501 117 4YY -0.07884 -0.12611 -0.03179 -0.02853 -0.11815 118 4ZZ 0.16668 0.23787 -0.15919 -0.44813 -0.03158 119 4XY -0.20648 0.08498 0.08313 0.05601 0.11798 120 4XZ -0.03028 -0.15058 -0.05907 0.18126 -0.02462 121 4YZ 0.20081 -0.16780 -0.06956 -0.16179 0.05050 122 16 H 1S -0.11035 0.06611 0.09975 -0.02038 0.01436 123 2S -0.26750 0.10163 0.11231 -0.01588 0.15161 124 17 C 1S -0.01762 0.01350 0.00653 0.00049 -0.00571 125 2S -0.10936 0.45327 0.13554 0.12454 0.00572 126 2PX 0.03262 0.05021 -0.01888 0.04679 -0.06554 127 2PY -0.02688 -0.12695 -0.03269 -0.00111 -0.03803 128 2PZ -0.02656 0.05123 0.01247 0.04494 -0.07567 129 3S 1.81486 -1.55322 -1.10451 0.42073 -0.48963 130 3PX 0.50649 -0.57065 -0.49452 -0.24595 -0.07775 131 3PY -0.85535 0.67525 0.46218 -0.05394 0.43002 132 3PZ 0.54684 -0.59762 -0.35158 0.47965 -0.07324 133 4XX -0.07058 -0.05575 -0.07729 -0.20668 0.07675 134 4YY 0.00530 -0.03394 -0.02468 -0.01744 -0.11739 135 4ZZ 0.07044 0.06499 0.08012 0.23666 -0.05074 136 4XY -0.31115 0.06699 0.17811 0.37199 0.14519 137 4XZ 0.03550 -0.16290 -0.04780 -0.05312 0.13486 138 4YZ 0.16336 -0.01523 -0.08814 -0.34409 -0.14196 139 18 H 1S 0.02579 0.00207 -0.02486 -0.04879 -0.05735 140 2S 0.26502 -0.26194 -0.18034 0.08383 -0.13084 141 19 O 1S -0.01192 0.00074 0.01352 0.00201 -0.02776 142 2S -0.01321 0.04098 0.00264 0.06259 0.09949 143 2PX -0.01325 0.01351 -0.03157 0.00821 -0.13713 144 2PY 0.01276 -0.01331 -0.00186 -0.02922 0.10498 145 2PZ 0.05060 0.04192 -0.03922 0.02525 -0.00268 146 3S 0.22565 -0.19514 -0.13484 -0.43983 0.66978 147 3PX 0.12497 0.06898 -0.16047 0.20182 0.13200 148 3PY 0.05682 -0.04263 -0.07346 -0.02569 0.14054 149 3PZ -0.06256 -0.02608 -0.08342 0.03565 -0.10309 150 4XX 0.33820 0.13585 0.41863 0.00196 -0.06610 151 4YY 0.02031 0.01129 -0.01523 0.07583 0.02560 152 4ZZ -0.42107 -0.15084 -0.32797 -0.06933 -0.04164 153 4XY 0.16946 -0.00938 0.10066 -0.02078 0.21139 154 4XZ -0.03431 0.05100 -0.14902 0.14573 -0.14843 155 4YZ -0.08219 0.01249 0.04081 -0.04628 -0.11157 156 20 O 1S -0.01017 -0.01310 0.02244 -0.01607 0.01737 157 2S 0.16545 -0.01603 -0.22285 -0.01413 -0.09733 158 2PX -0.02235 -0.03269 0.07704 -0.05213 0.15232 159 2PY -0.03378 -0.01195 0.07414 -0.01307 0.02235 160 2PZ -0.05792 -0.02419 0.04295 -0.03631 0.06311 161 3S -0.21615 0.45570 0.11979 0.54705 -0.55797 162 3PX 0.11365 -0.06508 -0.32906 -0.02776 -0.03320 163 3PY -0.05075 -0.09432 0.08910 -0.10864 0.05247 164 3PZ 0.20669 -0.02107 -0.10663 -0.03737 0.12315 165 4XX 0.13675 0.13675 0.40191 -0.12167 -0.02989 166 4YY 0.06371 -0.03856 -0.09976 0.00800 0.11571 167 4ZZ -0.20312 -0.15208 -0.25264 0.05113 -0.04776 168 4XY 0.11301 0.02972 -0.08398 0.08948 0.07793 169 4XZ -0.02375 -0.10986 -0.12172 -0.05986 0.33398 170 4YZ -0.03977 0.04212 0.21747 -0.11239 -0.18227 171 21 C 1S 0.00972 0.00287 -0.02130 0.00597 0.00610 172 2S 0.17627 0.09662 -0.32116 0.06557 0.00622 173 2PX 0.00507 -0.02125 0.00858 0.01675 0.02213 174 2PY 0.01351 -0.00752 -0.00555 -0.00346 -0.01981 175 2PZ 0.00970 -0.01050 -0.02257 0.00692 0.01191 176 3S -0.47052 -0.17311 0.88917 -0.28498 -0.12431 177 3PX 0.07172 0.09051 -0.50750 0.06378 0.05848 178 3PY -0.10393 -0.05178 0.13897 -0.03381 0.00721 179 3PZ 0.26490 0.11401 -0.15834 0.11487 0.08976 180 4XX 0.17279 0.11568 0.34224 -0.02340 -0.05283 181 4YY -0.00920 -0.05187 0.14239 -0.01190 0.07572 182 4ZZ -0.17631 -0.07972 -0.45988 0.03313 -0.01043 183 4XY 0.28611 0.03342 -0.10708 0.10687 0.19109 184 4XZ -0.17245 -0.07600 0.22871 -0.05609 -0.04360 185 4YZ -0.27647 0.00347 0.20108 -0.13991 -0.29251 186 22 H 1S -0.07312 -0.05913 -0.04161 0.00851 0.01389 187 2S 0.12459 0.02812 0.07526 0.03732 0.00813 188 23 H 1S -0.06493 0.03819 0.22156 -0.05850 -0.08394 189 2S -0.01311 -0.08309 -0.14210 0.01354 -0.00036 156 157 158 159 160 V V V V V Eigenvalues -- 2.32922 2.35928 2.38181 2.39764 2.43452 1 1 C 1S 0.00175 0.02698 -0.07867 0.02099 0.01331 2 2S 0.20150 0.18994 -0.51170 0.14786 0.22911 3 2PX 0.01121 -0.02180 -0.06309 0.00208 0.02100 4 2PY -0.08787 -0.10560 -0.02929 -0.02814 0.03143 5 2PZ -0.00057 0.09960 -0.08810 0.02937 -0.02555 6 3S -0.77710 -1.85929 3.28890 -0.93642 -0.59047 7 3PX 0.10236 0.40897 -0.59586 0.09724 0.02839 8 3PY 0.01352 -0.00482 -0.43834 0.01112 0.27163 9 3PZ 0.12578 0.47260 -1.46456 0.31182 0.12940 10 4XX -0.09678 -0.10339 -0.50179 -0.00293 0.11297 11 4YY 0.06690 0.22266 0.02943 0.05843 0.00719 12 4ZZ -0.02725 -0.13643 0.47351 -0.05707 -0.16643 13 4XY -0.04401 -0.28265 0.07358 -0.05510 0.09420 14 4XZ 0.04841 0.02444 0.10785 -0.10290 0.10691 15 4YZ -0.08131 0.12156 0.20211 0.01977 -0.16290 16 2 C 1S -0.01972 -0.06746 0.04863 -0.02117 0.03362 17 2S -0.54851 -1.22623 0.57025 -0.25851 0.26526 18 2PX 0.02939 0.02789 -0.02927 0.00290 0.00245 19 2PY 0.07629 0.18039 -0.00009 0.02143 -0.03735 20 2PZ -0.00835 0.13286 -0.07781 0.02625 -0.00090 21 3S 1.45704 3.24128 -2.90756 0.99145 -0.75666 22 3PX 0.19508 -0.28605 0.32293 -0.07026 -0.12845 23 3PY -0.39575 -1.46340 1.22119 -0.40554 0.26489 24 3PZ -0.38415 -0.52687 0.10665 -0.03449 0.17007 25 4XX -0.43686 0.17843 0.05557 -0.00947 -0.21465 26 4YY 0.01168 0.02897 -0.34236 0.06974 0.14322 27 4ZZ 0.51141 -0.09275 0.20238 -0.03608 0.09607 28 4XY 0.06073 -0.07632 0.01448 0.06429 -0.00719 29 4XZ -0.10715 0.36276 -0.14081 0.08133 -0.05837 30 4YZ 0.17466 -0.04273 0.18110 -0.07960 0.04457 31 3 C 1S 0.01376 0.02025 -0.02553 0.00820 -0.00295 32 2S 0.40712 0.74626 -0.48921 0.28239 -0.13593 33 2PX 0.13244 0.09538 0.00623 0.05962 -0.02359 34 2PY 0.03549 0.18538 -0.06702 0.03940 -0.04442 35 2PZ 0.11093 0.06802 0.00715 0.03913 0.00975 36 3S -1.33868 -1.41468 2.30996 -0.69062 -0.20229 37 3PX -0.14560 -0.21947 0.37905 -0.13928 -0.00508 38 3PY -0.81756 -1.11197 0.95829 -0.46093 -0.04747 39 3PZ -0.25767 -0.30399 0.64193 -0.08840 -0.19003 40 4XX -0.34880 0.09129 -0.04655 -0.04162 -0.04865 41 4YY -0.00555 -0.06277 -0.01444 0.00344 0.01405 42 4ZZ 0.27283 -0.10953 0.15857 -0.01795 0.03674 43 4XY 0.22449 0.11885 0.22655 0.00041 -0.01256 44 4XZ -0.22436 -0.08659 0.16970 -0.00834 -0.06793 45 4YZ -0.14911 0.30123 0.02993 0.03559 -0.11195 46 4 C 1S -0.00846 -0.00880 0.07294 -0.00258 -0.02215 47 2S -0.02761 -0.09702 0.47342 0.02053 -0.29557 48 2PX 0.00856 0.02986 0.03134 0.00834 -0.03275 49 2PY -0.00933 -0.03387 -0.09833 0.00245 -0.00777 50 2PZ -0.05010 -0.12041 0.03116 -0.04039 0.04623 51 3S 0.69933 1.20454 -3.22036 0.37953 0.94633 52 3PX -0.04893 -0.38644 0.52744 -0.15113 0.09437 53 3PY 0.16851 0.31708 -1.28534 0.30022 0.38966 54 3PZ -0.14773 0.13811 0.53584 -0.01013 -0.25803 55 4XX -0.01762 0.14144 0.39902 -0.00558 -0.08579 56 4YY -0.06025 0.01546 -0.40919 0.08213 0.08220 57 4ZZ 0.08795 -0.12476 0.00551 -0.07944 0.04870 58 4XY -0.26600 -0.27899 -0.25111 -0.10595 0.10809 59 4XZ -0.29283 -0.20169 -0.06693 -0.03069 -0.01696 60 4YZ -0.12395 0.07830 0.34864 -0.01982 -0.16955 61 5 H 1S 0.04550 0.16832 0.03159 0.08185 -0.11570 62 2S -0.00127 -0.09896 0.18108 0.03072 0.19759 63 6 H 1S 0.12522 0.14210 -0.17658 0.01050 0.15531 64 2S 0.07894 0.10939 0.16875 0.00588 -0.07321 65 7 H 1S -0.20438 -0.22922 -0.12969 -0.08678 0.01079 66 2S 0.09795 0.18038 -0.12419 0.26235 -0.08255 67 8 H 1S -0.09918 -0.08890 0.31921 0.01106 -0.11394 68 2S 0.02052 -0.22850 -0.08510 -0.03962 0.16750 69 9 C 1S 0.02076 0.04664 -0.01436 -0.00022 -0.00358 70 2S 0.14305 0.69381 0.03924 0.03810 -0.73393 71 2PX -0.02044 -0.00003 0.01190 -0.00807 -0.09035 72 2PY -0.01112 0.00150 -0.00174 -0.00285 0.15323 73 2PZ -0.02259 0.07950 0.06091 -0.00246 -0.08736 74 3S -0.34365 -2.77641 -0.06985 -0.06619 1.10347 75 3PX 0.42774 -0.00494 -0.33998 0.22825 -0.52488 76 3PY -0.31719 1.30062 0.37729 -0.20327 -0.17282 77 3PZ -0.24665 -0.42272 0.07972 -0.06161 0.64719 78 4XX 0.08052 -0.22781 -0.13477 -0.20403 -0.29340 79 4YY -0.00213 0.04645 0.04529 0.03096 0.09267 80 4ZZ -0.05777 0.09291 0.04565 0.16742 0.34016 81 4XY -0.10354 0.06958 0.06011 -0.18799 0.27373 82 4XZ 0.10237 0.11617 -0.01761 0.03826 0.07298 83 4YZ 0.05893 -0.23813 -0.08802 0.14781 -0.42553 84 10 H 1S 0.10240 -0.11094 -0.11379 0.03905 -0.22747 85 2S 0.12113 -0.21798 -0.16689 0.10666 0.08179 86 11 C 1S -0.00134 -0.02347 -0.00777 -0.00014 -0.00986 87 2S 0.08299 -0.30893 -0.07183 -0.22691 0.42319 88 2PX 0.06183 0.00825 -0.00425 -0.03979 0.07466 89 2PY -0.03061 0.10900 -0.02586 -0.05746 0.04672 90 2PZ 0.06268 -0.04798 -0.03307 -0.01393 0.07474 91 3S -0.10919 2.15297 0.41543 0.16108 -0.58227 92 3PX -0.44172 0.29564 0.41947 -0.31470 0.22502 93 3PY -0.23309 0.67428 0.29835 -0.15215 -0.03455 94 3PZ -0.13901 0.75015 0.24413 0.24057 -0.58139 95 4XX -0.11984 0.15724 0.09771 -0.37991 0.14056 96 4YY -0.01195 0.06468 -0.01092 0.01418 0.20098 97 4ZZ 0.11807 -0.18496 -0.09458 0.41075 -0.44818 98 4XY -0.01126 0.11140 -0.02117 -0.06099 0.36899 99 4XZ -0.01820 0.04631 0.10186 0.05622 0.05930 100 4YZ -0.01277 -0.01183 0.00936 -0.08485 0.02751 101 12 H 1S -0.09724 -0.07127 0.02908 -0.07304 -0.05216 102 2S -0.13489 0.29214 0.16581 0.00079 -0.07467 103 13 H 1S -0.02748 -0.16531 -0.01663 -0.03665 0.02078 104 2S -0.24130 -0.29438 0.22727 -0.11911 -0.03112 105 14 H 1S -0.09859 -0.02526 0.12577 -0.04962 -0.00965 106 2S 0.03799 0.27097 -0.24245 0.08038 -0.07466 107 15 C 1S -0.00248 0.02749 -0.02185 0.00481 -0.00764 108 2S -0.01998 0.31291 -0.01942 0.05343 -0.10368 109 2PX -0.03146 0.14121 -0.01649 0.01935 -0.03202 110 2PY -0.10914 -0.16236 0.05764 -0.03627 0.00711 111 2PZ 0.06860 0.09096 0.04358 0.01056 -0.00781 112 3S 0.71584 0.29590 -0.37759 0.24670 0.18783 113 3PX 0.31476 0.08243 -0.33712 0.09906 0.12291 114 3PY -0.19152 -0.09629 0.40638 -0.09152 0.02105 115 3PZ 0.55937 0.24860 -0.45278 0.18596 0.10130 116 4XX -0.24542 0.14860 -0.17677 -0.02851 -0.02311 117 4YY 0.14844 -0.11765 0.08767 0.01714 0.07700 118 4ZZ 0.09633 0.06502 0.09074 0.01338 -0.07361 119 4XY 0.12102 -0.06871 0.15791 -0.05091 0.03757 120 4XZ -0.10888 -0.29584 0.24109 -0.06488 0.00139 121 4YZ -0.14463 0.14822 0.07733 0.01298 -0.10397 122 16 H 1S 0.13851 0.14319 -0.20564 0.05557 0.04589 123 2S 0.12686 0.02143 -0.06336 0.03762 0.01574 124 17 C 1S -0.00798 -0.00978 0.01578 0.00018 0.00217 125 2S -0.13422 -0.27299 0.07123 -0.10716 0.10618 126 2PX -0.05416 -0.16499 0.02892 -0.03539 0.04713 127 2PY 0.08575 -0.04234 0.04581 0.01156 0.04549 128 2PZ 0.06751 -0.18258 0.05516 -0.03558 0.06240 129 3S -0.39805 -0.97667 0.67249 -0.23548 0.00499 130 3PX -0.37762 -0.28305 0.48042 -0.07148 -0.02634 131 3PY 0.07868 0.10839 0.02067 0.01499 -0.05451 132 3PZ -0.20322 -0.42349 0.59484 -0.15668 0.12791 133 4XX -0.56212 0.03743 0.08446 -0.00130 -0.16792 134 4YY 0.09456 -0.02161 -0.24598 0.05045 0.05102 135 4ZZ 0.45457 -0.03229 0.13426 -0.01760 0.11322 136 4XY -0.00173 0.02723 -0.06645 -0.02175 0.01998 137 4XZ 0.05680 0.21206 -0.06538 0.02351 0.01541 138 4YZ 0.10806 0.10969 0.06281 0.02405 -0.07348 139 18 H 1S -0.07241 0.01284 0.11701 -0.01615 -0.03307 140 2S -0.06449 -0.06406 0.03982 -0.00820 0.07549 141 19 O 1S 0.00305 0.00928 0.01420 -0.00376 -0.02085 142 2S 0.08662 0.05247 -0.02250 0.03451 0.06255 143 2PX -0.04818 0.02399 0.06473 -0.07879 -0.03321 144 2PY 0.00609 -0.01797 0.00452 -0.03640 0.08088 145 2PZ 0.00014 -0.02236 -0.02385 0.07747 -0.04808 146 3S -0.12646 -0.49298 -0.19221 -0.02986 0.33034 147 3PX 0.11125 0.04724 -0.13298 0.34201 -0.01217 148 3PY -0.01167 -0.10525 -0.14007 0.12611 -0.00928 149 3PZ -0.04935 0.08405 0.11433 -0.28240 0.20835 150 4XX -0.14032 -0.02997 0.08934 -0.18666 0.12001 151 4YY 0.03382 -0.00391 -0.07934 0.21581 -0.12724 152 4ZZ 0.14282 0.09124 0.06128 -0.05575 -0.08482 153 4XY 0.01778 -0.15937 -0.02841 0.33112 0.06194 154 4XZ -0.06522 0.06229 -0.05685 0.13528 -0.08722 155 4YZ -0.04155 0.14273 0.01767 -0.47079 0.14452 156 20 O 1S 0.00952 -0.00765 -0.00725 -0.00223 -0.01462 157 2S -0.03413 -0.12511 0.09472 0.01945 -0.15681 158 2PX 0.05745 -0.02727 -0.06846 -0.02196 -0.04189 159 2PY 0.00115 0.02937 -0.03065 -0.01901 0.04256 160 2PZ 0.00860 -0.00330 0.00606 0.01513 0.09549 161 3S -0.08544 0.64071 0.03254 -0.02053 0.36190 162 3PX -0.19063 -0.16315 0.17802 0.09664 0.28185 163 3PY 0.11124 -0.10788 -0.00415 0.05815 -0.28110 164 3PZ 0.04858 -0.15960 -0.05622 -0.07552 -0.34960 165 4XX 0.11755 -0.00454 -0.09726 -0.12530 -0.38939 166 4YY 0.00934 -0.10758 -0.07180 -0.10090 -0.04314 167 4ZZ -0.09163 0.05304 0.14905 0.21689 0.33380 168 4XY 0.05030 -0.06544 -0.09494 -0.22982 -0.16589 169 4XZ 0.03867 -0.13468 -0.05297 -0.02264 0.27772 170 4YZ -0.14489 0.09687 0.12814 0.12683 0.25151 171 21 C 1S -0.00783 -0.00364 -0.00065 0.00311 0.01298 172 2S -0.03586 -0.10332 0.17890 0.02520 0.04547 173 2PX -0.02837 0.02425 -0.06969 0.01553 0.03961 174 2PY -0.00104 -0.01149 0.01437 0.00495 -0.04289 175 2PZ -0.01558 -0.00898 -0.02758 -0.03401 0.03196 176 3S 0.26342 0.14647 -0.14716 -0.07891 -0.50694 177 3PX -0.06494 -0.13636 0.21444 -0.01446 0.20861 178 3PY 0.07701 0.03309 -0.05956 -0.02624 -0.08290 179 3PZ -0.06897 0.03954 -0.11869 0.14740 0.08104 180 4XX -0.11779 -0.05931 0.15475 0.63743 0.21252 181 4YY 0.03982 -0.01501 -0.09426 -0.04782 -0.10581 182 4ZZ 0.07427 0.09714 -0.11156 -0.58480 -0.10966 183 4XY -0.01732 -0.15391 -0.06280 0.04489 -0.02047 184 4XZ 0.11303 0.03509 -0.02848 -0.17499 -0.17718 185 4YZ -0.07613 0.11830 0.18069 0.14360 0.10089 186 22 H 1S 0.07045 0.04819 -0.10999 -0.31778 -0.13405 187 2S -0.05856 0.03384 -0.06207 0.16816 0.04937 188 23 H 1S -0.05086 -0.01781 0.16647 0.32921 0.12335 189 2S 0.00614 -0.05540 -0.00688 -0.23068 -0.02589 161 162 163 164 165 V V V V V Eigenvalues -- 2.47277 2.49485 2.50792 2.52063 2.61216 1 1 C 1S 0.01598 -0.00462 -0.06139 0.00865 -0.00683 2 2S 0.20849 -0.06395 -0.35046 0.03160 -0.30064 3 2PX 0.02685 0.02397 -0.06831 0.02265 -0.05242 4 2PY 0.04477 -0.10486 -0.05017 0.03201 -0.00387 5 2PZ -0.05260 0.03144 -0.05184 -0.00696 0.11329 6 3S -0.93710 0.33562 1.86167 0.05753 0.25647 7 3PX -0.49466 -0.20073 0.27952 -0.30785 0.36007 8 3PY 0.37846 -0.36392 0.08233 -0.11926 -0.03621 9 3PZ 0.59861 -0.03185 -1.00974 0.13636 -0.42783 10 4XX -0.33298 -0.04225 -0.21223 0.01273 0.04283 11 4YY 0.11807 0.21057 0.28462 -0.10376 -0.00886 12 4ZZ 0.17169 -0.17847 -0.09338 0.09076 0.06361 13 4XY -0.09381 0.14358 0.08845 0.03169 -0.02329 14 4XZ -0.44493 -0.14598 0.50735 -0.21918 0.07351 15 4YZ -0.29589 0.11266 -0.31324 0.07247 -0.01774 16 2 C 1S 0.02481 -0.02597 0.04134 0.00693 -0.01272 17 2S -0.02411 -0.02780 -0.05131 0.26884 -0.24772 18 2PX -0.04198 -0.07717 -0.03057 -0.00144 -0.02618 19 2PY 0.08528 -0.01686 0.15882 -0.09063 0.06350 20 2PZ -0.07373 -0.09742 -0.20538 0.02714 -0.03436 21 3S -0.13412 1.07930 -0.71289 -0.54979 0.59943 22 3PX 0.30027 -0.15011 -0.24758 0.29831 -0.18844 23 3PY -0.14431 -0.34460 0.27843 0.38982 -0.24736 24 3PZ 0.13527 -0.07036 -0.45179 0.32169 -0.38898 25 4XX 0.04444 -0.30025 0.17035 -0.09522 0.02573 26 4YY -0.01225 0.41792 -0.22151 0.07446 -0.16996 27 4ZZ 0.02887 -0.10053 0.16054 -0.02948 0.20422 28 4XY 0.00363 0.24041 -0.15452 0.03800 -0.05557 29 4XZ -0.18444 0.07309 -0.20286 -0.07360 0.04970 30 4YZ -0.07052 0.01811 0.21083 -0.08866 0.01116 31 3 C 1S 0.01189 -0.07075 -0.00258 -0.02270 0.00473 32 2S 0.03799 -0.41668 0.24069 -0.27237 0.13923 33 2PX 0.04378 0.10660 0.05550 -0.03229 -0.01709 34 2PY -0.05946 -0.07155 -0.02845 -0.02162 0.06494 35 2PZ 0.06792 0.22917 0.16142 -0.03268 -0.00084 36 3S -1.03225 2.43237 -0.68878 1.04660 -0.35630 37 3PX -0.25852 0.35402 0.11570 -0.03859 -0.03522 38 3PY -0.46018 0.74223 -0.45882 0.60287 -0.29079 39 3PZ -0.22163 0.69983 0.07369 0.16664 -0.16885 40 4XX 0.29698 -0.17888 0.28786 -0.08120 0.06041 41 4YY -0.10985 0.20546 -0.14406 0.12293 -0.07838 42 4ZZ -0.22058 -0.02749 -0.27639 -0.00229 0.00080 43 4XY -0.11481 0.01590 -0.28308 -0.03517 -0.04894 44 4XZ 0.03043 0.46913 0.11816 0.14670 -0.02004 45 4YZ -0.17100 0.35169 0.11518 -0.03267 -0.10368 46 4 C 1S -0.03076 0.06665 0.02910 0.00703 -0.00015 47 2S -0.31497 0.33615 0.28461 -0.02523 0.01024 48 2PX -0.05142 0.07167 -0.01568 -0.00261 -0.01041 49 2PY -0.00146 -0.05192 -0.06570 0.00414 -0.04359 50 2PZ 0.02367 0.11154 -0.09700 0.09118 -0.00183 51 3S 1.38579 -2.25355 -0.99449 -0.44253 -0.08076 52 3PX 0.46031 0.47951 -0.45279 0.40255 -0.18170 53 3PY 0.66872 -0.55890 -0.49061 -0.01904 0.08485 54 3PZ -0.61224 0.83430 0.46445 -0.11803 -0.06698 55 4XX 0.28812 0.30241 0.12725 0.07092 0.00475 56 4YY 0.20839 0.06911 -0.16042 0.07597 -0.03335 57 4ZZ -0.45124 -0.34805 0.02390 -0.12498 0.02814 58 4XY -0.38713 0.12364 0.18419 -0.05489 -0.08571 59 4XZ 0.29047 -0.47095 -0.18758 0.06867 -0.00627 60 4YZ -0.05556 -0.01956 -0.34022 0.11862 0.02603 61 5 H 1S 0.48932 0.06280 -0.25162 0.11104 -0.14107 62 2S -0.11572 0.02842 0.00876 0.01658 0.06433 63 6 H 1S -0.24580 -0.04831 0.33896 -0.18215 0.07247 64 2S -0.15055 -0.04981 0.07466 -0.04244 0.23151 65 7 H 1S -0.46694 0.01667 0.21593 -0.11259 -0.06432 66 2S 0.08543 -0.08350 0.04146 -0.00634 0.22957 67 8 H 1S 0.29605 -0.05857 -0.29637 0.18039 0.02294 68 2S 0.17496 -0.03493 -0.08790 0.09940 0.02928 69 9 C 1S -0.00574 0.00413 0.00509 -0.00120 0.03666 70 2S -0.15951 -0.17061 0.38717 -0.25326 0.34681 71 2PX -0.05032 0.01408 0.02451 -0.06035 -0.14903 72 2PY 0.01446 0.01955 -0.05443 0.05229 -0.12184 73 2PZ -0.04952 -0.04085 0.08355 -0.02686 -0.03622 74 3S 0.69226 -0.00197 -1.05846 0.33471 -1.29795 75 3PX 0.20973 -0.24679 -0.12821 -0.20579 -0.23728 76 3PY -0.64400 -0.03846 0.89071 -0.13902 0.72066 77 3PZ 0.15238 -0.11306 -0.28303 0.04386 -0.55615 78 4XX -0.02850 0.00150 0.04856 0.36202 -0.07149 79 4YY -0.01451 0.01117 0.00623 0.11943 -0.03576 80 4ZZ 0.07299 0.03881 -0.14996 -0.43303 0.06560 81 4XY -0.00053 -0.00228 -0.01471 0.39600 0.13537 82 4XZ 0.04491 -0.07479 0.03666 -0.07018 -0.25558 83 4YZ 0.00022 0.08277 -0.04515 -0.26255 0.14968 84 10 H 1S 0.08341 0.01095 -0.09404 -0.05103 0.10002 85 2S 0.18341 -0.02022 -0.28725 0.03222 -0.31527 86 11 C 1S 0.00895 0.00388 -0.01318 0.00501 0.03331 87 2S 0.29805 -0.04037 -0.33121 0.12451 -0.10310 88 2PX 0.02588 -0.00304 -0.04117 0.00004 -0.19132 89 2PY -0.03855 -0.02521 0.06458 0.03349 0.19332 90 2PZ 0.04890 -0.02029 -0.05773 -0.00979 -0.04566 91 3S -0.96254 -0.13104 1.36991 -0.45470 -0.17818 92 3PX -0.15861 0.16711 0.26320 0.06358 -0.31465 93 3PY -0.25614 0.05414 0.26919 0.00054 0.19256 94 3PZ -0.42358 0.06116 0.62324 -0.10958 -0.20659 95 4XX 0.07867 0.02774 -0.06546 -0.29585 -0.02929 96 4YY -0.04215 -0.00153 0.01448 0.23638 0.04708 97 4ZZ -0.10501 0.00792 0.10865 0.04695 0.07075 98 4XY -0.03187 -0.09494 0.03953 0.41625 0.01280 99 4XZ -0.05289 -0.00637 0.04327 0.14309 -0.42711 100 4YZ 0.04900 0.08194 -0.09337 -0.39990 0.05383 101 12 H 1S 0.02056 0.02583 -0.00409 0.00975 0.14177 102 2S -0.08760 0.06379 0.11081 0.04593 -0.12487 103 13 H 1S 0.12313 -0.27098 0.05729 -0.03500 0.04652 104 2S -0.16496 0.25708 -0.13464 0.16609 -0.12806 105 14 H 1S 0.04745 -0.29235 0.17861 -0.06893 0.07860 106 2S -0.00215 0.18109 -0.01375 -0.14312 0.10532 107 15 C 1S -0.01572 -0.00801 -0.02484 0.02038 -0.00162 108 2S -0.10881 0.03483 -0.19874 -0.05114 -0.01361 109 2PX -0.00765 0.03440 0.02316 -0.07560 -0.00470 110 2PY 0.06491 0.13745 0.08994 0.02712 0.06158 111 2PZ -0.00587 0.02040 -0.04820 -0.05274 -0.00418 112 3S 0.75871 -0.11317 1.16648 -0.95930 0.36459 113 3PX 0.35795 -0.00298 0.54366 -0.15516 0.10457 114 3PY -0.06126 0.40800 -0.15971 0.02852 0.07808 115 3PZ 0.38804 -0.11516 0.58405 -0.32813 0.19210 116 4XX -0.07108 -0.04948 0.09110 0.08069 -0.00093 117 4YY 0.14007 0.32036 0.11299 -0.03697 -0.05429 118 4ZZ -0.09923 -0.27475 -0.19807 -0.01516 0.05488 119 4XY -0.33439 -0.09560 -0.32654 -0.02788 0.02640 120 4XZ -0.00484 -0.15904 0.15487 -0.13496 0.03297 121 4YZ 0.05888 0.18378 0.21796 -0.03088 0.08370 122 16 H 1S 0.09852 0.18365 0.01874 0.07844 -0.03155 123 2S 0.09235 -0.05856 0.20699 -0.06440 0.06312 124 17 C 1S -0.00359 0.05184 0.00702 -0.01199 0.01227 125 2S -0.05600 0.35325 0.09706 0.13371 -0.01064 126 2PX 0.05855 0.08427 0.04673 0.06250 -0.07658 127 2PY 0.04769 0.06060 0.05581 -0.04073 -0.00443 128 2PZ 0.04401 0.07015 0.03906 0.04017 -0.05308 129 3S 0.14521 -1.53429 -0.64482 0.68606 -0.76643 130 3PX 0.07254 -0.41830 -0.23568 0.03944 -0.18814 131 3PY 0.28565 0.55618 0.32786 -0.25793 0.18225 132 3PZ 0.00835 -0.38335 -0.29369 0.18825 -0.18535 133 4XX -0.13554 0.02172 -0.17707 -0.09194 -0.05792 134 4YY 0.09498 -0.16179 -0.02725 0.09705 -0.04189 135 4ZZ 0.09999 0.16616 0.17470 -0.04362 0.10217 136 4XY -0.30835 -0.03706 -0.22263 0.01352 -0.06281 137 4XZ 0.07431 -0.40941 -0.01863 0.02774 -0.05113 138 4YZ -0.11573 0.11850 -0.09440 0.00101 0.01265 139 18 H 1S -0.22903 0.15565 -0.15606 -0.02048 0.00690 140 2S 0.00084 -0.22078 -0.09790 0.07631 -0.05723 141 19 O 1S 0.00057 0.00559 0.00669 -0.01342 -0.05168 142 2S 0.12392 -0.12474 -0.00525 -0.06350 -0.92074 143 2PX -0.03385 0.03857 0.03858 -0.02802 -0.00921 144 2PY 0.01933 -0.00880 -0.01036 0.00808 -0.10908 145 2PZ 0.01197 -0.02202 -0.00913 0.00877 -0.03467 146 3S -0.10148 0.18717 -0.31666 0.38216 2.79621 147 3PX -0.00773 -0.06734 0.02032 0.08186 -0.02368 148 3PY -0.05009 0.05188 -0.07371 0.12864 1.22409 149 3PZ -0.08440 0.10010 0.05863 -0.03726 0.30732 150 4XX 0.12726 0.08822 -0.12121 -0.42478 -0.28489 151 4YY -0.01309 0.00182 0.00857 0.00586 0.39484 152 4ZZ -0.09989 -0.05156 0.14536 0.34698 -0.34147 153 4XY 0.00254 0.01753 -0.06399 0.03103 -0.04726 154 4XZ -0.06675 -0.04254 0.07667 0.14235 0.31230 155 4YZ 0.04530 0.08010 -0.08278 -0.09477 0.27473 156 20 O 1S 0.01234 -0.01151 -0.00397 -0.00769 -0.04728 157 2S -0.05779 -0.14201 0.10655 -0.17520 -0.82033 158 2PX 0.05938 -0.01014 -0.03187 0.01229 0.00015 159 2PY 0.01082 0.00848 -0.02739 0.02611 0.09416 160 2PZ 0.00082 0.00713 -0.00800 0.00611 0.02068 161 3S -0.23088 0.50615 0.05912 0.45195 2.72169 162 3PX -0.06744 -0.03075 -0.02334 -0.05245 -0.29778 163 3PY 0.07151 -0.14097 0.04625 -0.20414 -1.07969 164 3PZ 0.05118 -0.09539 0.01374 -0.04288 -0.37675 165 4XX -0.03601 -0.08865 0.14184 0.32863 -0.27352 166 4YY 0.04295 0.07201 -0.10943 -0.01155 0.37175 167 4ZZ 0.06106 -0.04124 -0.05813 -0.35594 -0.31912 168 4XY 0.04181 0.01457 -0.03611 -0.04528 0.05944 169 4XZ 0.05795 0.08141 -0.12098 -0.01767 0.17293 170 4YZ -0.08614 -0.01277 0.05515 0.22173 0.23075 171 21 C 1S -0.00479 0.01350 -0.00715 0.01394 0.08122 172 2S -0.04933 -0.06965 0.12926 -0.02961 -0.30993 173 2PX -0.00058 0.06178 -0.06366 0.06008 0.37129 174 2PY -0.02052 -0.03875 0.03640 -0.03568 -0.11325 175 2PZ -0.02211 0.02878 -0.01546 0.03844 0.32327 176 3S 0.22171 -0.23726 -0.00018 -0.37337 -2.06410 177 3PX -0.13332 0.06933 0.09920 0.10036 0.89840 178 3PY 0.01740 -0.06617 0.04255 -0.04128 -0.18839 179 3PZ -0.00058 0.08617 -0.10619 0.10476 0.38705 180 4XX -0.04073 -0.04609 0.03759 -0.00461 -0.00556 181 4YY 0.05592 0.01332 -0.07316 -0.11058 0.09222 182 4ZZ -0.00437 0.07698 -0.01987 0.14235 0.09985 183 4XY 0.09043 0.07135 -0.13332 -0.15467 0.17122 184 4XZ 0.05443 -0.05747 0.01779 -0.12599 -0.57112 185 4YZ -0.08861 -0.02342 0.09831 0.19118 0.03473 186 22 H 1S 0.03566 0.02155 -0.03778 -0.01315 -0.06632 187 2S 0.01460 0.02453 -0.05867 0.04313 0.02862 188 23 H 1S -0.05577 -0.02581 0.06568 0.00823 0.11569 189 2S 0.00335 -0.01464 0.03197 0.00820 0.10164 166 167 168 169 170 V V V V V Eigenvalues -- 2.64538 2.65942 2.67206 2.69186 2.72362 1 1 C 1S -0.06540 0.01484 0.00344 0.00271 0.04315 2 2S -0.11574 0.12705 0.02363 0.07792 0.09902 3 2PX -0.06845 0.02465 -0.00106 0.00475 0.05057 4 2PY -0.03639 0.15225 -0.08518 -0.27723 -0.10732 5 2PZ -0.12204 -0.01609 0.01032 0.07725 0.16002 6 3S 1.99284 -1.18911 0.09600 -0.88816 -1.94469 7 3PX -0.13696 0.02412 -0.04117 0.25918 0.16768 8 3PY -0.47045 0.79029 0.16988 -0.67618 -0.26707 9 3PZ -0.68292 0.36522 0.01828 0.53034 0.60553 10 4XX -0.40649 -0.04110 0.06531 -0.07155 0.17535 11 4YY 0.51900 0.03503 -0.06661 0.34117 -0.00986 12 4ZZ -0.23850 -0.01257 -0.00437 -0.28931 -0.12607 13 4XY 0.06027 -0.21906 -0.18547 0.12379 0.07807 14 4XZ 0.07704 0.02601 0.08674 -0.05687 -0.04118 15 4YZ 0.08243 -0.44788 -0.02293 0.45270 0.24966 16 2 C 1S 0.05439 0.01488 -0.02395 -0.06865 -0.03632 17 2S 0.32863 -0.23136 0.19656 -0.16440 -0.50573 18 2PX 0.04045 -0.03051 -0.19263 -0.18690 0.06522 19 2PY 0.02698 0.14829 -0.00894 -0.08287 -0.00198 20 2PZ 0.02263 -0.05653 -0.20464 -0.16068 0.15313 21 3S -2.35360 0.89762 0.32937 3.22778 2.24883 22 3PX 0.40158 -0.33915 -0.29546 -0.75166 0.10823 23 3PY 0.94905 -0.58756 -0.08160 -1.28095 -1.19501 24 3PZ 0.46599 -0.36994 -0.30887 -0.22356 0.23369 25 4XX 0.34086 0.27477 0.18556 -0.03229 -0.19204 26 4YY 0.12851 0.10709 -0.36776 0.01988 0.22144 27 4ZZ -0.41849 -0.34592 0.11649 0.05235 0.02982 28 4XY -0.12326 0.00989 -0.20938 0.05403 -0.10449 29 4XZ -0.36343 -0.02923 0.49555 0.44227 -0.09664 30 4YZ 0.01409 0.17574 -0.10512 -0.25010 -0.33105 31 3 C 1S -0.00797 0.02345 -0.07440 0.03020 0.04331 32 2S -0.31884 0.27619 -0.02340 0.21027 0.34348 33 2PX 0.10658 0.16859 -0.05847 0.06710 0.15652 34 2PY -0.19795 -0.07248 0.23638 -0.12299 -0.18615 35 2PZ 0.09403 0.17713 -0.03817 0.05692 0.15489 36 3S 0.88037 -2.16623 2.19783 -2.39731 -2.90654 37 3PX 0.26392 0.00224 0.01660 -0.07253 0.04050 38 3PY 0.48577 -1.43570 0.95771 -1.04397 -1.54488 39 3PZ 0.29187 -0.12513 0.13380 -0.37313 0.01515 40 4XX -0.24141 -0.05398 -0.31868 0.14215 0.26831 41 4YY 0.06867 -0.24913 0.03987 -0.33363 -0.57269 42 4ZZ 0.12200 0.28826 0.20094 0.06930 0.17264 43 4XY 0.24664 0.20612 -0.30261 -0.02081 0.16250 44 4XZ -0.09765 -0.12319 0.45947 -0.04632 -0.09102 45 4YZ 0.05735 -0.00661 -0.51310 -0.19838 0.19544 46 4 C 1S 0.05191 -0.03007 0.03357 0.02055 -0.00983 47 2S 0.03551 -0.22248 -0.01935 -0.16748 -0.25435 48 2PX -0.02081 0.00576 0.09399 -0.01763 -0.00220 49 2PY -0.19889 0.04863 0.05759 -0.12656 -0.00218 50 2PZ -0.03679 0.02393 0.18012 -0.07142 -0.01514 51 3S -1.67403 1.62242 -0.76435 0.52547 1.30805 52 3PX 0.04865 0.14467 0.25165 -0.46200 -0.14863 53 3PY -0.67219 0.97142 -0.11148 -0.12547 0.40689 54 3PZ 0.01816 -0.04765 0.39871 -0.54448 -0.20790 55 4XX 0.17607 -0.16577 0.07586 0.24983 0.01796 56 4YY -0.25941 0.39679 0.17623 -0.35901 0.05101 57 4ZZ 0.20044 -0.22158 -0.14382 0.20811 -0.02856 58 4XY -0.15138 -0.04684 -0.13062 -0.24743 -0.01340 59 4XZ -0.15866 -0.17621 -0.31767 0.00818 -0.03417 60 4YZ -0.23266 0.01295 -0.14743 -0.36248 -0.05451 61 5 H 1S 0.02681 0.11426 -0.03581 0.07361 0.01801 62 2S -0.04760 -0.04531 0.02727 -0.06541 0.06393 63 6 H 1S 0.07549 0.07203 -0.00799 0.05925 0.06717 64 2S 0.00772 -0.12578 -0.04618 -0.01795 0.02283 65 7 H 1S -0.00886 -0.13601 -0.04167 -0.12350 -0.04650 66 2S -0.02016 0.08928 -0.01821 0.13073 -0.08216 67 8 H 1S -0.02692 -0.04242 -0.06865 -0.10142 -0.08093 68 2S 0.06272 0.12704 0.04895 -0.01287 -0.05534 69 9 C 1S -0.00682 -0.00135 -0.00772 0.03228 0.01730 70 2S 0.10386 -0.01796 -0.08783 -0.09711 0.22811 71 2PX -0.06702 0.01431 -0.01649 0.03426 -0.17248 72 2PY -0.06680 0.02501 -0.09809 0.16929 -0.24065 73 2PZ -0.01445 0.02873 -0.07599 0.03683 -0.19056 74 3S -0.11196 0.13341 0.18542 -0.87731 -1.04416 75 3PX -0.15623 -0.00163 -0.20840 -0.09869 -0.45262 76 3PY 0.08417 0.06683 0.01580 0.61540 0.22958 77 3PZ -0.07060 -0.04976 -0.06442 -0.02403 -0.68309 78 4XX -0.05822 0.14504 -0.09591 0.26230 -0.23552 79 4YY 0.07386 -0.09183 0.20516 -0.34189 0.42660 80 4ZZ -0.04174 -0.09071 -0.04037 0.08069 -0.15652 81 4XY 0.07372 0.02493 0.05690 -0.07796 0.08400 82 4XZ -0.10705 0.05631 -0.04975 -0.00711 -0.16603 83 4YZ 0.13098 -0.09421 0.10763 -0.19128 0.14602 84 10 H 1S 0.04080 -0.01627 -0.06116 0.02008 -0.07008 85 2S -0.06171 -0.07157 -0.03674 -0.14285 -0.02126 86 11 C 1S 0.00434 0.00142 0.00197 -0.02238 0.00866 87 2S -0.01691 0.09851 0.03243 0.03811 -0.11563 88 2PX -0.01261 -0.04255 0.08264 -0.03993 0.01544 89 2PY -0.08673 0.09898 -0.18147 0.27201 -0.17772 90 2PZ -0.00881 0.00620 0.01158 0.04058 -0.04363 91 3S -0.01869 -0.19939 0.04764 0.82170 0.41741 92 3PX 0.14224 -0.06997 0.26398 0.05828 0.33559 93 3PY 0.06588 -0.02688 -0.10616 0.37153 -0.18529 94 3PZ 0.07199 -0.08347 0.10997 0.20153 0.40958 95 4XX 0.04977 -0.10357 0.11681 -0.19266 0.21567 96 4YY -0.10461 0.08604 -0.18689 0.27571 -0.40491 97 4ZZ 0.03351 -0.00204 0.04124 -0.07114 0.13128 98 4XY -0.07728 0.13482 -0.11178 0.17519 -0.02304 99 4XZ -0.03274 -0.05246 0.15777 0.01591 0.06223 100 4YZ -0.05371 0.00013 -0.12105 0.24242 -0.24348 101 12 H 1S 0.07548 0.00465 0.00280 -0.10368 0.06168 102 2S 0.03671 -0.03427 0.05210 0.09286 0.07196 103 13 H 1S -0.06848 0.02586 0.11509 0.19236 0.15358 104 2S 0.09969 -0.27993 0.11357 -0.34650 -0.35099 105 14 H 1S 0.00521 -0.03597 0.19758 0.00523 -0.01409 106 2S -0.11078 0.14077 -0.00859 0.29043 0.18655 107 15 C 1S 0.01627 -0.08668 0.02671 -0.04277 -0.05618 108 2S 0.18900 -0.24337 -0.06732 -0.26972 -0.21500 109 2PX 0.00677 0.11203 -0.15809 0.01125 0.13494 110 2PY -0.21751 0.13265 0.46292 0.02288 -0.15429 111 2PZ 0.04317 0.13626 -0.13337 0.00339 0.15106 112 3S -1.54456 3.90122 -1.35766 2.55126 3.41254 113 3PX -0.47450 1.19195 -0.45481 0.92785 1.13408 114 3PY -0.70736 0.63796 0.37412 -0.17257 -0.19581 115 3PZ -0.52491 1.39806 -0.59022 1.27454 1.25129 116 4XX -0.12187 -0.34088 0.05280 -0.09298 -0.00843 117 4YY 0.17214 0.51996 -0.18475 -0.08157 0.04384 118 4ZZ -0.07307 -0.16438 0.08268 0.14641 0.07587 119 4XY -0.10531 0.39968 0.35065 -0.13028 -0.21078 120 4XZ -0.20892 0.35337 -0.21216 0.34685 0.44792 121 4YZ -0.58252 -0.01437 0.10536 -0.19723 -0.16759 122 16 H 1S 0.18555 -0.05332 0.01247 -0.11669 -0.16977 123 2S -0.22703 0.43135 -0.18474 0.39568 0.43226 124 17 C 1S -0.04442 0.06564 0.02470 0.05521 0.02420 125 2S -0.13729 0.25762 -0.12722 0.27699 0.33567 126 2PX 0.16296 0.14083 -0.23196 -0.15783 0.08933 127 2PY -0.02627 0.28880 -0.07542 -0.09883 0.01330 128 2PZ 0.12023 0.11784 -0.24988 -0.17742 0.10010 129 3S 2.59026 -3.07001 -0.45638 -3.01634 -1.93655 130 3PX 0.43506 -0.22685 -0.17931 -0.85814 -0.35005 131 3PY -1.06579 1.60059 -0.04037 1.07148 1.17459 132 3PZ 0.42843 -0.30305 -0.13313 -1.18103 -0.33560 133 4XX 0.16772 0.54803 0.00638 0.05414 0.07990 134 4YY 0.34158 -0.61830 0.09592 0.08082 -0.27602 135 4ZZ -0.42849 0.07621 -0.13021 -0.12644 0.24524 136 4XY 0.05759 -0.01990 -0.21117 -0.04103 -0.00092 137 4XZ 0.23452 -0.08982 -0.28415 -0.48467 0.09421 138 4YZ -0.21578 -0.26603 -0.39977 0.00401 0.06314 139 18 H 1S -0.15430 0.05436 -0.15637 0.02170 0.03477 140 2S 0.31812 -0.30235 0.02969 -0.38068 -0.24139 141 19 O 1S 0.00991 -0.02252 0.03053 -0.02568 0.02291 142 2S -0.02382 -0.08672 0.27993 -0.14986 0.37335 143 2PX 0.02157 -0.03305 0.02941 -0.03007 0.01568 144 2PY -0.01484 0.00248 0.00722 0.01868 0.01056 145 2PZ -0.00484 0.00571 0.00645 -0.02328 0.01367 146 3S -0.03939 0.45795 -0.99128 0.53727 -1.20661 147 3PX -0.08901 0.07542 -0.05884 0.15792 -0.09769 148 3PY -0.00582 0.18857 -0.39226 0.19942 -0.44151 149 3PZ 0.00348 0.00254 -0.07569 0.15752 -0.20703 150 4XX -0.00860 -0.09699 0.10086 -0.04089 0.11170 151 4YY 0.04561 0.02124 -0.10101 -0.01179 -0.20895 152 4ZZ 0.00882 -0.03998 0.12004 -0.03658 0.12563 153 4XY -0.02380 0.00688 0.01692 0.03090 -0.13200 154 4XZ -0.08413 0.14992 -0.19978 0.21216 -0.10427 155 4YZ 0.00717 0.01510 -0.06633 0.08095 -0.22112 156 20 O 1S -0.01690 0.01290 -0.01355 0.01529 -0.04714 157 2S -0.16077 0.02662 -0.16032 0.03477 -0.63345 158 2PX -0.02017 0.02909 -0.00995 0.03632 -0.01535 159 2PY 0.01558 0.00341 0.00803 -0.00835 0.01368 160 2PZ 0.00133 0.00209 -0.01258 0.00329 -0.00579 161 3S 0.61549 -0.21013 0.47576 -0.16655 2.10465 162 3PX -0.01152 -0.08037 0.04209 -0.19561 -0.19352 163 3PY -0.25429 0.09418 -0.22442 0.19571 -0.64135 164 3PZ -0.08223 0.03805 -0.01927 -0.02673 -0.27727 165 4XX -0.08924 0.13372 -0.06606 0.17796 -0.05279 166 4YY 0.10682 -0.05925 0.13223 -0.19992 0.20294 167 4ZZ -0.09341 -0.01605 -0.09568 0.07778 -0.27942 168 4XY 0.03837 0.02841 -0.05725 0.03093 -0.20614 169 4XZ 0.04045 -0.05823 0.06243 0.00168 0.29057 170 4YZ 0.09057 -0.00700 0.03471 -0.07399 0.00252 171 21 C 1S 0.00811 0.00122 -0.00396 0.00338 0.00886 172 2S 0.02646 -0.04083 -0.01347 -0.03242 -0.09582 173 2PX 0.01233 0.02715 -0.03647 0.03579 0.00760 174 2PY -0.09201 0.08506 -0.19070 0.17708 -0.42385 175 2PZ 0.00458 0.04012 -0.08340 0.06671 -0.11030 176 3S -0.27404 -0.01445 0.17567 -0.06886 -0.14056 177 3PX 0.16626 -0.01348 -0.09092 0.00777 -0.10530 178 3PY -0.15749 0.14501 -0.23103 0.28560 -0.47065 179 3PZ -0.00986 0.05820 -0.10202 0.06540 -0.09714 180 4XX -0.04220 0.00688 0.03076 0.01993 0.16903 181 4YY 0.01092 0.03718 -0.12608 0.04185 -0.38674 182 4ZZ 0.03127 -0.03019 0.09525 -0.03910 0.27440 183 4XY 0.13254 -0.12262 0.19937 -0.25141 0.38364 184 4XZ -0.04039 -0.05030 0.12448 -0.06291 0.18574 185 4YZ 0.12631 -0.07958 0.14233 -0.20828 0.20233 186 22 H 1S 0.00496 -0.00554 0.00704 -0.01290 -0.00826 187 2S -0.03599 0.02123 -0.00597 0.02938 0.07170 188 23 H 1S 0.03754 -0.00937 -0.00549 -0.01680 -0.04023 189 2S 0.02373 0.00415 -0.03398 0.02779 0.00839 171 172 173 174 175 V V V V V Eigenvalues -- 2.72676 2.73592 2.84342 2.85466 2.88377 1 1 C 1S -0.01130 0.02818 0.02036 -0.00050 0.01421 2 2S -0.26157 -0.16249 0.25322 -0.07828 0.23445 3 2PX -0.02790 0.02457 0.02768 -0.02272 0.02832 4 2PY 0.02288 -0.08009 -0.01465 0.03482 -0.00335 5 2PZ 0.00785 0.09666 -0.02694 0.00097 -0.03438 6 3S 1.26350 0.06826 -0.80736 0.24438 -0.58872 7 3PX -0.05919 -0.03702 -0.19625 0.05366 -0.20402 8 3PY -0.02613 -0.17352 0.06075 -0.08295 0.04948 9 3PZ -0.48448 -0.03646 0.46526 -0.21637 0.38048 10 4XX 0.05001 0.23513 -0.00928 0.01156 -0.01907 11 4YY -0.07903 -0.16865 0.04206 -0.00473 0.02774 12 4ZZ 0.08522 0.02053 -0.07020 0.03668 -0.06642 13 4XY -0.01749 0.03233 0.04344 -0.00730 0.03957 14 4XZ 0.01353 0.00907 -0.02361 0.04994 -0.02900 15 4YZ 0.00840 0.21377 0.04654 -0.01531 0.03266 16 2 C 1S 0.02759 0.01946 0.00783 0.01160 0.01178 17 2S 0.24599 0.21823 0.13797 0.11045 0.29018 18 2PX 0.11859 0.20521 -0.06426 0.00720 -0.03372 19 2PY -0.00281 -0.04049 -0.04161 -0.00407 -0.05139 20 2PZ 0.10560 0.23357 0.01463 -0.01034 -0.00048 21 3S -2.11514 -1.73674 0.10476 -0.66724 -0.35252 22 3PX 0.48597 0.59414 -0.13668 0.10758 -0.13133 23 3PY 0.83900 0.24211 -0.08989 0.24820 0.03076 24 3PZ 0.32237 0.88674 0.09705 0.25710 0.23770 25 4XX -0.01878 -0.26254 -0.10017 0.00334 -0.10276 26 4YY -0.05967 0.06899 0.05991 -0.00681 0.04869 27 4ZZ -0.00121 0.05543 0.03925 -0.01875 -0.01245 28 4XY -0.18832 -0.37020 0.08192 -0.02453 0.04606 29 4XZ -0.21466 -0.27746 0.10810 -0.05260 0.08790 30 4YZ -0.12592 -0.48356 -0.05698 0.01447 -0.05074 31 3 C 1S -0.04004 -0.03309 0.00299 0.00684 -0.00111 32 2S -0.37272 -0.22357 -0.16429 0.10669 -0.29555 33 2PX -0.03744 0.06949 -0.03318 0.04186 -0.05695 34 2PY 0.03498 -0.08863 -0.04100 -0.03831 -0.03633 35 2PZ 0.00770 0.14284 -0.01972 0.03801 -0.02078 36 3S 2.51644 1.45232 -0.27315 -0.36876 0.20947 37 3PX 0.34703 0.60728 -0.08652 0.06212 -0.00493 38 3PY 1.07649 0.41130 0.00870 -0.20734 0.19323 39 3PZ 0.49496 0.89514 -0.16485 0.20032 -0.14588 40 4XX -0.11325 0.01889 0.03867 0.00804 0.03041 41 4YY 0.04965 -0.42618 0.01393 -0.09119 0.05187 42 4ZZ 0.14033 0.38452 0.01200 0.02985 0.05234 43 4XY 0.03959 0.12107 0.00998 0.03097 0.00467 44 4XZ 0.20434 0.36515 -0.04014 0.00776 -0.01028 45 4YZ 0.01011 0.13091 -0.07892 0.08794 -0.09450 46 4 C 1S 0.02920 0.04236 -0.01527 0.00891 -0.00790 47 2S 0.11430 0.06266 -0.31280 0.06486 -0.29532 48 2PX 0.06065 0.13469 -0.03684 0.00210 -0.02787 49 2PY -0.00356 0.03548 -0.02780 0.00214 -0.03009 50 2PZ 0.13385 0.21240 0.04068 -0.00700 0.06752 51 3S -1.58223 -1.49648 0.88419 -0.31754 0.58275 52 3PX 0.31490 0.28493 0.24478 -0.04769 0.26725 53 3PY -0.31304 -0.09109 0.29123 -0.05279 0.25469 54 3PZ 0.45632 0.68509 -0.42214 0.12201 -0.36829 55 4XX 0.01218 0.01092 0.07406 -0.02575 0.07623 56 4YY 0.11278 0.26678 -0.02485 0.04566 0.00164 57 4ZZ -0.10923 -0.25016 0.03381 -0.01624 0.02679 58 4XY 0.02767 0.05503 0.00134 -0.00833 0.00400 59 4XZ -0.16069 -0.30306 0.02309 -0.00763 0.01133 60 4YZ 0.08483 0.03492 -0.06674 0.02646 -0.05936 61 5 H 1S -0.08519 -0.10281 0.09386 -0.04473 0.07573 62 2S -0.07518 -0.02389 0.04001 0.03232 0.05073 63 6 H 1S -0.06292 -0.04049 -0.00073 0.02743 -0.00973 64 2S 0.06347 -0.00625 -0.13429 0.05866 -0.13871 65 7 H 1S 0.04496 0.06046 -0.10847 0.02677 -0.09082 66 2S -0.03446 -0.00162 -0.06697 0.02191 -0.04898 67 8 H 1S 0.05457 -0.00998 -0.00423 0.01306 0.00897 68 2S 0.02901 -0.04070 0.16584 -0.04167 0.18962 69 9 C 1S 0.01728 -0.01753 -0.10253 -0.01406 -0.07700 70 2S -0.02970 -0.07501 -0.42009 0.21244 -0.52461 71 2PX -0.16754 0.15116 0.16348 0.28298 0.30636 72 2PY -0.03891 0.13344 -0.43743 0.08524 -0.03579 73 2PZ -0.11345 0.13433 -0.13102 0.27779 0.08860 74 3S -0.24819 0.49072 5.28786 0.02649 4.15129 75 3PX 0.03305 0.20348 0.51807 0.31250 0.55414 76 3PY -0.22538 0.08027 -2.59304 0.74695 -1.96998 77 3PZ 0.04179 0.42146 0.61319 0.36084 0.88358 78 4XX -0.00081 0.07971 -0.24534 0.28959 -0.02138 79 4YY -0.03787 -0.17838 0.64416 -0.40030 0.42981 80 4ZZ 0.03058 0.06014 -0.19772 0.14504 -0.28136 81 4XY -0.21034 -0.00924 0.25314 -0.07374 -0.45255 82 4XZ -0.21855 0.14859 0.46273 0.33289 0.26215 83 4YZ -0.16406 -0.00388 0.43573 -0.11884 -0.43565 84 10 H 1S 0.03602 0.00666 -0.08455 -0.01614 -0.39200 85 2S 0.11518 -0.01295 0.56773 -0.18844 0.66424 86 11 C 1S 0.03647 -0.01202 0.08590 -0.05091 0.06675 87 2S -0.09349 0.00809 0.31847 0.12576 0.33924 88 2PX -0.24563 0.03475 -0.05405 0.33043 -0.20248 89 2PY 0.27252 -0.00439 -0.49087 -0.11378 0.04727 90 2PZ -0.11259 0.02061 -0.10517 0.23401 -0.09630 91 3S -0.97418 0.15075 -4.62189 2.01283 -3.69865 92 3PX -0.25938 -0.00044 -0.82591 0.53309 -0.87320 93 3PY 0.39003 0.19077 -1.80504 -0.11313 -1.05238 94 3PZ -0.28995 -0.00070 -1.77099 0.62029 -1.69483 95 4XX 0.04854 -0.12824 0.45433 0.06177 -0.04222 96 4YY -0.08849 0.24597 -0.80710 0.12270 0.28105 97 4ZZ 0.12800 -0.08929 0.26550 -0.08096 -0.28182 98 4XY 0.15896 -0.06444 0.15323 -0.33718 -0.24236 99 4XZ -0.20636 -0.00778 -0.11408 0.37338 -0.58249 100 4YZ 0.19224 0.07130 -0.44944 -0.13922 -0.45424 101 12 H 1S 0.04934 -0.00579 0.07768 -0.07250 0.43218 102 2S 0.09292 0.06229 -0.61605 0.09699 -0.73891 103 13 H 1S -0.03974 0.10392 0.03227 0.01821 0.00561 104 2S 0.24689 0.12566 -0.00736 -0.02295 0.04209 105 14 H 1S 0.10823 0.23007 -0.01996 0.00461 0.01781 106 2S -0.21936 -0.21713 0.06585 -0.09269 -0.00178 107 15 C 1S 0.03680 0.00947 -0.00622 -0.00170 -0.00076 108 2S 0.34086 0.23510 -0.17200 -0.05944 -0.13156 109 2PX -0.00902 0.06835 -0.03445 0.01062 -0.04303 110 2PY 0.04014 -0.00482 0.01132 -0.08918 0.03395 111 2PZ -0.00129 0.09658 0.00039 0.02243 -0.00837 112 3S -2.49200 -0.78421 0.38987 0.19457 0.01561 113 3PX -0.96182 -0.48620 0.18727 0.07977 0.02823 114 3PY -0.18325 -0.46960 0.11924 -0.27822 0.16031 115 3PZ -1.07720 -0.56196 0.11491 0.03683 -0.02059 116 4XX 0.02302 0.06641 0.01666 0.03697 0.00501 117 4YY -0.06648 -0.11846 0.03278 0.00539 0.02700 118 4ZZ 0.01500 0.12145 -0.00278 0.00735 0.01233 119 4XY 0.00922 -0.16046 0.01454 -0.09299 0.03839 120 4XZ -0.22659 0.07108 0.03346 0.04894 0.01024 121 4YZ -0.06310 -0.19507 -0.02184 -0.06475 -0.02297 122 16 H 1S 0.05839 -0.09819 -0.01305 -0.01992 -0.01302 123 2S -0.33500 -0.12789 0.04059 0.01572 0.00802 124 17 C 1S -0.04199 -0.04494 0.01310 -0.01436 0.00522 125 2S -0.16546 -0.04308 0.03035 -0.14900 0.05620 126 2PX 0.06621 0.12146 -0.02133 0.01202 0.00285 127 2PY -0.04393 -0.09197 0.00650 0.00007 0.00065 128 2PZ 0.06954 0.16011 -0.01393 0.03066 -0.00495 129 3S 2.50127 2.36195 -0.40682 0.81054 -0.05655 130 3PX 0.59567 0.72832 -0.07221 0.21454 0.05740 131 3PY -0.96743 -0.31706 0.19138 -0.19523 0.11503 132 3PZ 0.73511 0.73247 -0.06587 0.08760 0.03478 133 4XX -0.03675 0.00610 -0.01814 0.02116 0.00598 134 4YY 0.03797 -0.14471 0.02378 0.05593 -0.00077 135 4ZZ 0.01902 0.20257 0.01318 -0.03490 -0.02835 136 4XY -0.09429 -0.17170 0.01652 -0.00409 0.01087 137 4XZ 0.28024 0.44169 -0.07685 0.04851 -0.05811 138 4YZ -0.12644 -0.18514 -0.00576 0.00721 -0.02002 139 18 H 1S -0.10161 -0.19998 0.01589 -0.04168 0.01322 140 2S 0.33494 0.24842 -0.05543 0.05285 -0.02986 141 19 O 1S -0.05124 0.00816 -0.03460 0.01408 0.01320 142 2S -0.62856 -0.04924 -0.50461 0.16367 -0.36547 143 2PX 0.02410 0.00802 -0.01010 -0.05734 0.04638 144 2PY 0.04030 -0.01502 -0.02788 -0.02714 -0.06088 145 2PZ 0.01425 -0.00647 -0.01220 -0.05636 0.02674 146 3S 2.09560 -0.00102 1.89559 -0.63297 1.10434 147 3PX -0.21366 0.03185 0.01435 1.12036 -0.56317 148 3PY 0.53619 0.04627 0.64604 -0.20271 0.54892 149 3PZ 0.01710 0.06079 0.21687 0.89417 -0.26298 150 4XX 0.22534 -0.09817 0.03648 -0.09954 -0.03475 151 4YY -0.32865 0.23095 -0.16388 -0.09958 0.36136 152 4ZZ -0.08283 -0.04648 -0.00012 0.19775 -0.16699 153 4XY -0.10501 0.07717 0.25566 0.69734 -0.32288 154 4XZ 0.61981 -0.13113 0.35650 -0.05337 -0.14668 155 4YZ -0.00892 0.10663 0.26513 0.51857 -0.14136 156 20 O 1S -0.03584 0.03629 0.03878 -0.00186 -0.00788 157 2S -0.13438 0.50999 0.66139 -0.05270 0.47238 158 2PX -0.02079 -0.01260 -0.02599 -0.04811 -0.06130 159 2PY -0.05714 0.01593 -0.00852 0.07521 -0.01808 160 2PZ -0.01936 0.00835 -0.01697 -0.02159 -0.04888 161 3S 0.71990 -1.62174 -2.36516 0.20471 -1.46132 162 3PX -0.06008 0.16149 0.62123 0.90847 0.80565 163 3PY -0.00722 0.43731 0.50588 -0.78906 0.18464 164 3PZ -0.08100 0.15140 0.49836 0.57989 0.57384 165 4XX 0.14588 -0.02815 -0.07863 -0.31855 -0.16316 166 4YY -0.30592 -0.08886 -0.04800 0.60846 0.10847 167 4ZZ -0.04706 0.22950 0.22230 -0.34631 -0.10420 168 4XY -0.31625 0.27057 0.17688 -0.46545 -0.38039 169 4XZ 0.34876 -0.26142 -0.28739 -0.39866 -0.21601 170 4YZ -0.29417 0.09648 0.05649 -0.22130 -0.25163 171 21 C 1S 0.03848 -0.02318 0.01203 0.08250 -0.00077 172 2S 0.00416 0.05731 -0.04652 -0.15783 -0.01834 173 2PX 0.12172 -0.06277 0.09116 0.26886 -0.01458 174 2PY 0.09820 0.24609 0.43655 -0.17451 -0.10350 175 2PZ 0.13386 0.00072 0.17684 0.19110 -0.02693 176 3S -0.98025 0.56637 -0.22851 -1.94908 0.04383 177 3PX 0.17725 -0.06560 0.04612 0.42418 -0.03459 178 3PY 0.09358 0.25746 0.30267 -0.17136 -0.29325 179 3PZ 0.09813 0.04118 0.10209 0.24515 -0.13054 180 4XX 0.31224 -0.22443 -0.01245 0.25547 0.01778 181 4YY -0.43379 0.41164 0.12113 -0.43322 -0.05814 182 4ZZ 0.17620 -0.22966 -0.08830 0.26226 0.04294 183 4XY -0.25783 -0.16875 -0.34831 0.01606 0.09993 184 4XZ -0.06802 -0.07089 -0.14967 -0.17080 0.04121 185 4YZ -0.42251 0.01548 -0.26777 -0.21687 0.08093 186 22 H 1S -0.07579 0.03948 -0.00262 0.00603 -0.00412 187 2S 0.14533 -0.08136 0.02331 0.12338 -0.01751 188 23 H 1S -0.05674 0.02916 -0.00813 0.03295 0.00332 189 2S 0.18959 -0.10527 0.03971 0.14443 0.00812 176 177 178 179 180 V V V V V Eigenvalues -- 2.97137 3.11686 3.20117 4.01358 4.07915 1 1 C 1S -0.00479 0.00706 0.04867 0.05463 -0.03320 2 2S 0.00064 0.11825 0.04482 -0.43326 0.34252 3 2PX 0.00726 0.01765 0.02631 -0.01127 0.02457 4 2PY -0.18301 0.00811 -0.10152 0.00443 -0.01001 5 2PZ 0.05014 -0.02567 0.11104 0.03561 -0.00028 6 3S -0.14502 -0.15876 -1.61725 -0.04423 -0.59261 7 3PX -0.04506 -0.17878 0.13205 0.10831 0.13857 8 3PY -0.99577 0.01761 -0.01769 -0.04626 0.10061 9 3PZ 0.30445 0.15591 0.47389 -0.13718 0.48580 10 4XX -0.03859 -0.01224 0.24158 0.24243 -0.13220 11 4YY 0.23853 -0.01308 -0.23136 0.21570 -0.17230 12 4ZZ -0.23712 -0.01279 0.11496 0.21384 -0.19573 13 4XY 0.14058 0.01361 0.02055 -0.00428 0.00786 14 4XZ -0.05137 -0.00446 0.06466 -0.02703 -0.04497 15 4YZ 0.34839 0.01634 0.25912 0.02240 0.01216 16 2 C 1S 0.00463 0.01309 -0.04992 0.04364 -0.04558 17 2S -0.20697 0.16395 -0.01338 -0.49161 -0.10970 18 2PX 0.26122 -0.00079 -0.15325 -0.00890 -0.02367 19 2PY 0.01051 -0.02832 0.00819 0.02710 -0.00095 20 2PZ 0.31545 0.03136 -0.11825 -0.01559 -0.02858 21 3S -0.65754 -0.67730 2.03860 0.36836 1.66952 22 3PX 0.83174 0.06436 -0.34996 -0.14553 -0.25308 23 3PY -0.47465 0.20653 -0.92497 -0.17842 -0.67356 24 3PZ 1.22078 0.23928 -0.06488 -0.30190 -0.36133 25 4XX -0.23570 -0.08304 -0.04069 0.24968 -0.00476 26 4YY 0.34916 0.02593 -0.29125 0.18054 -0.09350 27 4ZZ -0.17016 0.02004 0.26630 0.25607 -0.03679 28 4XY -0.19048 0.00233 -0.26536 0.01080 -0.02181 29 4XZ -0.40314 0.00355 0.34796 0.02821 0.06651 30 4YZ -0.37379 -0.03942 -0.39664 0.03823 -0.02323 31 3 C 1S -0.00386 -0.00232 0.05775 0.05637 -0.09052 32 2S 0.20534 -0.22398 0.00273 -0.52294 0.88790 33 2PX -0.17707 -0.04806 0.11637 -0.02454 0.05282 34 2PY 0.31400 0.00865 -0.14939 0.01141 -0.02659 35 2PZ -0.24143 -0.02658 0.09858 -0.01183 0.02825 36 3S 0.70711 0.62701 -2.25485 0.20344 -0.90916 37 3PX -0.89103 0.02849 -0.23537 0.13966 -0.20953 38 3PY 0.69112 0.34428 -0.94019 0.15723 -0.71346 39 3PZ -1.14816 -0.05136 -0.49030 0.11164 -0.17872 40 4XX -0.12015 0.01191 0.00471 0.25820 -0.42069 41 4YY 0.48071 0.08187 0.35316 0.27566 -0.47188 42 4ZZ -0.29644 0.04110 -0.26932 0.25654 -0.44282 43 4XY -0.34960 0.00725 0.26093 -0.01222 0.02206 44 4XZ -0.10347 0.01185 -0.45616 0.02188 -0.07071 45 4YZ -0.39667 -0.03795 0.37520 -0.02545 0.04045 46 4 C 1S 0.00246 -0.00168 -0.05467 0.06279 -0.05345 47 2S 0.04283 -0.15535 -0.02827 -0.36382 0.17963 48 2PX -0.08716 -0.00652 -0.08291 0.00474 -0.05037 49 2PY -0.08444 -0.01275 -0.00750 -0.01334 -0.00675 50 2PZ -0.14835 0.05002 -0.16127 0.01039 -0.04234 51 3S 0.19891 0.12570 1.73651 -0.34193 0.80957 52 3PX -0.35044 0.20010 -0.24253 0.12224 -0.06744 53 3PY -0.61468 0.08898 0.32067 -0.10726 0.38268 54 3PZ -0.81508 -0.15346 -0.36015 0.14134 -0.22170 55 4XX 0.11853 0.04186 -0.13361 0.26318 -0.17322 56 4YY -0.37654 0.02050 -0.18372 0.20019 -0.12963 57 4ZZ 0.27283 0.00990 0.16690 0.19121 -0.12397 58 4XY -0.11030 0.01972 0.12448 -0.01337 -0.00909 59 4XZ 0.17517 -0.00680 0.21512 -0.06208 0.08971 60 4YZ -0.21385 -0.00859 0.24454 -0.00817 0.02742 61 5 H 1S 0.02724 0.03705 -0.02254 -0.02934 0.09673 62 2S -0.02971 0.03155 0.11564 0.03025 -0.24639 63 6 H 1S 0.00980 -0.01796 0.01654 -0.02216 0.00663 64 2S -0.02490 -0.08438 0.03193 0.15114 -0.10357 65 7 H 1S -0.03922 -0.03597 0.00935 -0.00874 -0.06433 66 2S 0.01090 -0.03746 -0.07318 -0.13922 0.16150 67 8 H 1S -0.00271 0.01441 -0.01017 -0.03406 0.04016 68 2S 0.01821 0.10801 -0.08543 0.04401 -0.00290 69 9 C 1S 0.00520 -0.05563 0.00719 0.00571 -0.11032 70 2S 0.14934 -0.16022 -0.02601 0.23884 1.06440 71 2PX -0.00336 0.35136 0.01731 -0.06006 -0.13823 72 2PY 0.00629 0.17944 -0.02241 -0.04194 0.08034 73 2PZ 0.02396 0.26740 -0.01890 -0.00190 -0.04860 74 3S -0.54519 2.54258 -0.14395 -0.85076 -2.76649 75 3PX -0.06161 1.00007 -0.05973 -0.21216 -1.18987 76 3PY 0.35829 -0.73068 0.20573 0.06424 1.11727 77 3PZ -0.10499 1.15961 -0.05746 -0.35371 -1.10748 78 4XX 0.01582 0.33363 0.01511 0.00368 -0.53597 79 4YY -0.05446 -0.56097 0.03854 -0.09313 -0.63518 80 4ZZ -0.02201 0.23041 -0.00771 0.01891 -0.49201 81 4XY -0.01266 0.27036 -0.01242 0.06656 0.07565 82 4XZ -0.01042 0.62280 0.01443 -0.05393 -0.12096 83 4YZ -0.00045 0.18073 -0.01221 0.03382 -0.00584 84 10 H 1S 0.01010 0.22879 -0.04343 0.10313 0.10519 85 2S -0.08338 0.13935 -0.05027 -0.04482 -0.47927 86 11 C 1S -0.01177 0.04689 -0.00718 0.01899 -0.00221 87 2S -0.03330 0.02444 0.00101 -0.01821 -0.06812 88 2PX 0.05085 -0.27934 0.01822 -0.03839 0.07737 89 2PY -0.01059 0.33574 -0.00961 0.05261 0.09750 90 2PZ 0.03048 -0.11169 0.01237 0.01745 0.09356 91 3S 0.68252 -2.30564 0.30141 -1.02310 2.29576 92 3PX 0.16055 -0.99760 0.03793 -0.41476 1.15924 93 3PY 0.09256 0.26109 -0.03282 0.25499 0.21417 94 3PZ 0.26525 -1.13468 0.07451 -0.35756 1.22478 95 4XX -0.00386 -0.08924 -0.00181 0.08962 0.00374 96 4YY 0.02603 -0.04502 -0.00128 0.11124 0.12263 97 4ZZ -0.00337 0.18615 -0.02348 0.06876 0.04487 98 4XY -0.06028 0.67035 -0.00403 -0.09502 -0.00608 99 4XZ 0.06770 -0.17918 0.01334 -0.10467 0.08681 100 4YZ -0.01020 0.48483 -0.03510 -0.07050 0.05677 101 12 H 1S -0.01951 -0.22638 0.00219 0.11104 0.01012 102 2S 0.06137 -0.11121 -0.03844 -0.06189 0.42468 103 13 H 1S -0.03570 -0.01757 -0.21883 -0.03393 0.03270 104 2S 0.00888 0.07327 -0.08640 0.11074 -0.28864 105 14 H 1S 0.02018 0.00725 0.21378 -0.01843 0.02682 106 2S -0.02453 -0.06759 0.05933 0.15040 0.14863 107 15 C 1S 0.00100 0.00636 -0.06872 -0.00318 -0.03810 108 2S -0.10387 0.16122 0.09337 0.06396 -0.00160 109 2PX -0.09227 -0.00537 0.09602 -0.01854 0.03406 110 2PY 0.44300 0.02708 -0.03133 0.05644 -0.03421 111 2PZ -0.12056 -0.01828 0.08156 -0.03307 0.04996 112 3S -0.39466 -0.79129 2.43480 -0.13625 1.36322 113 3PX -0.26490 -0.32977 0.81084 -0.06691 0.61397 114 3PY 1.76964 0.07239 0.24719 -0.06721 0.11096 115 3PZ -0.23692 -0.21914 1.03373 -0.02255 0.57511 116 4XX -0.05911 -0.05161 -0.41562 -0.04042 -0.07200 117 4YY 0.10938 -0.01759 0.76704 -0.05547 0.04920 118 4ZZ -0.08465 -0.01327 -0.51465 -0.02280 -0.10217 119 4XY 0.52056 0.02031 -0.14815 0.02295 -0.01825 120 4XZ -0.15824 -0.04891 -0.14417 -0.02238 0.04925 121 4YZ 0.62356 0.01653 -0.10884 0.01658 -0.02900 122 16 H 1S 0.01697 0.02794 0.29516 0.00966 0.04025 123 2S -0.02378 -0.06923 0.14271 -0.01674 0.16852 124 17 C 1S -0.00112 -0.01031 0.06531 -0.00305 -0.03114 125 2S 0.05540 -0.11335 -0.08394 0.08541 0.58947 126 2PX 0.27492 -0.00055 -0.06092 -0.04706 -0.01310 127 2PY 0.22897 -0.01486 0.09613 -0.01242 0.01863 128 2PZ 0.29638 0.01974 -0.03918 -0.05598 -0.02702 129 3S 0.33536 0.79496 -2.33918 -0.35074 -1.62562 130 3PX 1.06189 0.29294 -0.41182 -0.20173 -0.54211 131 3PY 0.95133 -0.14995 1.04443 -0.02201 0.58743 132 3PZ 1.02484 0.15038 -0.58932 -0.14961 -0.43595 133 4XX 0.32346 0.00919 -0.00162 -0.06974 -0.24420 134 4YY -0.64109 0.00068 0.04459 -0.01743 -0.25251 135 4ZZ 0.36498 0.01573 0.11308 -0.04680 -0.21563 136 4XY -0.12210 -0.03085 -0.51380 0.00902 -0.00672 137 4XZ 0.46793 0.02637 -0.29808 -0.05098 -0.07953 138 4YZ -0.08338 -0.02863 -0.56053 0.01213 -0.02254 139 18 H 1S -0.00140 -0.04609 -0.28960 0.02139 0.03160 140 2S 0.03739 0.05296 -0.12266 -0.03277 -0.21170 141 19 O 1S 0.00203 -0.00750 -0.01077 -0.43416 0.28308 142 2S 0.08859 -0.29975 0.06863 -0.44176 0.37701 143 2PX -0.00623 -0.01218 -0.00630 0.05158 -0.04412 144 2PY -0.00575 0.03841 -0.00560 -0.17010 0.13008 145 2PZ 0.00026 0.00636 -0.00100 -0.02235 0.02437 146 3S -0.30864 1.21026 -0.11230 5.17880 -3.64273 147 3PX 0.17053 -1.13193 0.05991 -0.06445 0.50855 148 3PY -0.09238 0.35505 -0.03958 1.01424 -0.66487 149 3PZ 0.08179 -0.87317 0.01618 0.25951 0.16672 150 4XX -0.02849 0.26097 -0.06224 -1.41708 0.91184 151 4YY -0.00723 -0.08124 -0.02649 -1.34673 0.84396 152 4ZZ 0.01242 -0.03342 -0.04172 -1.43039 0.99414 153 4XY 0.08011 -0.56511 0.01284 0.05624 0.14369 154 4XZ -0.02407 0.19400 -0.01540 0.12837 -0.10224 155 4YZ 0.05302 -0.49251 0.00222 0.11304 0.05789 156 20 O 1S -0.00516 -0.00063 0.01068 -0.30175 -0.46651 157 2S -0.02914 0.41879 -0.02103 -0.35612 -0.62642 158 2PX -0.01641 0.00229 0.00474 0.05233 0.08725 159 2PY 0.01800 0.02801 0.00359 0.08193 0.16793 160 2PZ 0.00205 0.01146 -0.00373 0.05641 0.07954 161 3S 0.19399 -1.42647 -0.03675 3.80491 6.01434 162 3PX 0.01146 1.26775 -0.03517 -0.21617 -0.85875 163 3PY -0.09614 -0.38522 -0.00930 -0.76416 -0.73316 164 3PZ -0.03003 0.87325 -0.00917 -0.30519 -0.75902 165 4XX -0.01827 -0.49151 0.04752 -0.97220 -1.39430 166 4YY 0.02049 0.52160 0.02652 -0.82727 -1.52408 167 4ZZ -0.03597 -0.28151 0.03051 -1.04536 -1.53030 168 4XY -0.00465 -0.17566 0.01067 -0.08370 0.03394 169 4XZ -0.00396 -0.53344 -0.00574 0.05095 0.29172 170 4YZ -0.00601 -0.03181 0.00619 -0.01031 0.07315 171 21 C 1S 0.00426 -0.00337 -0.00196 -0.14025 -0.00693 172 2S -0.04056 0.02579 -0.04267 1.15255 0.11075 173 2PX 0.02409 -0.04020 0.00139 0.14917 0.04229 174 2PY -0.01968 -0.28851 -0.00837 -0.04230 -0.07021 175 2PZ 0.00574 -0.10054 -0.00790 0.11536 -0.00468 176 3S -0.09435 0.01622 0.09095 -1.79676 -0.55888 177 3PX -0.03686 -0.09193 -0.05538 0.64665 0.04383 178 3PY -0.00114 -0.66785 0.01808 -0.11647 -0.41950 179 3PZ 0.04554 -0.22307 -0.00039 0.45280 0.06873 180 4XX 0.01187 0.05665 0.00575 -0.66832 -0.07455 181 4YY -0.01153 -0.21330 0.01060 -0.54342 0.03479 182 4ZZ 0.02193 0.13003 0.00694 -0.63353 -0.08444 183 4XY 0.00018 0.33235 0.00892 0.03924 -0.04391 184 4XZ -0.00213 0.14968 0.01679 -0.02882 -0.04042 185 4YZ -0.01499 0.21207 0.00484 0.06077 -0.03536 186 22 H 1S 0.01421 0.00410 0.00195 0.22456 0.06185 187 2S 0.03263 -0.00002 0.01062 -0.05945 0.06595 188 23 H 1S -0.01562 0.00054 -0.01030 0.23819 0.02846 189 2S 0.00244 0.00074 -0.01775 -0.03489 0.00567 181 182 183 184 185 V V V V V Eigenvalues -- 4.13574 4.22834 4.27496 4.32812 4.36974 1 1 C 1S -0.14586 0.19475 -0.09110 0.16820 -0.21707 2 2S 0.87520 -0.95069 0.51781 -1.05568 1.04740 3 2PX -0.01520 -0.01720 -0.00797 -0.02069 -0.04578 4 2PY -0.01313 0.02571 -0.02606 -0.01398 0.00402 5 2PZ -0.02393 -0.02022 0.02453 -0.03235 0.06340 6 3S 0.68495 -0.95585 0.27017 -0.37726 1.02144 7 3PX 0.01380 0.04058 0.02322 -0.06332 0.25081 8 3PY 0.04709 -0.06359 -0.02180 -0.03582 0.04297 9 3PZ -0.03853 0.05900 0.04393 -0.27310 -0.07727 10 4XX -0.57566 0.73770 -0.34605 0.66188 -0.80152 11 4YY -0.49041 0.61834 -0.32286 0.71058 -0.72407 12 4ZZ -0.55470 0.70326 -0.36760 0.68215 -0.80745 13 4XY 0.00282 -0.01991 0.02082 0.02743 0.01684 14 4XZ 0.00958 -0.02535 -0.01614 -0.00759 0.00589 15 4YZ 0.01417 -0.02652 0.03431 0.02280 -0.01143 16 2 C 1S -0.08948 0.07098 0.01756 0.10428 -0.10788 17 2S 0.67102 -0.34590 -0.13678 -0.29985 0.38864 18 2PX -0.05835 -0.10702 -0.00032 0.07723 -0.00407 19 2PY -0.03699 -0.00826 -0.01795 -0.02043 0.00715 20 2PZ -0.01209 -0.12891 0.01391 0.01089 0.03583 21 3S -0.19982 -0.48142 -0.15799 -0.84105 0.65060 22 3PX -0.00960 0.18869 0.14413 0.10612 -0.04056 23 3PY 0.19713 0.01959 -0.05087 0.41682 -0.08627 24 3PZ -0.02152 0.25453 0.11039 0.18562 -0.29793 25 4XX -0.35659 0.34709 0.08135 0.31378 -0.32964 26 4YY -0.35994 0.21227 0.09392 0.28294 -0.36230 27 4ZZ -0.29520 0.30273 0.08977 0.23555 -0.29803 28 4XY 0.00822 0.03151 -0.03296 0.01884 -0.03185 29 4XZ 0.04731 0.08265 -0.02566 -0.12214 -0.02342 30 4YZ -0.04404 0.07798 -0.04522 0.06204 -0.05614 31 3 C 1S -0.08313 0.02835 -0.13737 -0.30821 -0.01674 32 2S 0.44431 -0.02956 0.77622 1.52691 0.06114 33 2PX -0.04686 -0.09111 -0.03222 -0.05814 -0.01233 34 2PY 0.08529 0.12804 -0.00655 -0.08012 0.02708 35 2PZ -0.00800 -0.11317 0.00189 -0.02467 0.02889 36 3S 0.44786 -0.57391 0.43825 2.04960 -0.17709 37 3PX 0.11073 0.06639 -0.02388 0.16069 -0.01582 38 3PY 0.16925 -0.30564 0.10773 0.62568 -0.08038 39 3PZ 0.01645 0.10782 -0.07483 0.16404 -0.13990 40 4XX -0.26256 0.08559 -0.50242 -1.13455 -0.00774 41 4YY -0.25997 0.20698 -0.53375 -1.11660 -0.09668 42 4ZZ -0.22113 0.02379 -0.47596 -1.11503 0.01288 43 4XY -0.04222 -0.08081 -0.00029 0.01476 -0.00300 44 4XZ 0.07933 -0.02931 0.02297 0.03312 0.02511 45 4YZ -0.04849 -0.08955 -0.01719 0.00642 -0.03477 46 4 C 1S -0.13456 0.20414 -0.12781 -0.05830 -0.15271 47 2S 0.84414 -1.13165 0.62630 0.38291 0.71079 48 2PX 0.01830 -0.03411 -0.03129 -0.04421 -0.02489 49 2PY 0.03318 -0.00305 -0.00521 -0.04679 -0.00549 50 2PZ -0.00215 -0.03016 0.02116 -0.03483 0.05743 51 3S 0.33313 -0.75451 0.54015 -0.28232 0.78568 52 3PX 0.02201 0.02243 0.10845 0.23896 0.08698 53 3PY -0.18979 0.15798 -0.02847 -0.20666 -0.02805 54 3PZ 0.16210 -0.04161 -0.13475 0.22873 -0.19305 55 4XX -0.51672 0.79378 -0.46088 -0.19906 -0.55425 56 4YY -0.48583 0.70549 -0.45004 -0.34831 -0.49027 57 4ZZ -0.53489 0.79419 -0.42692 -0.14500 -0.56664 58 4XY 0.02237 -0.01765 0.00825 -0.00584 -0.00500 59 4XZ -0.01683 -0.00258 0.04216 0.07060 -0.01291 60 4YZ 0.02297 -0.03261 0.03002 -0.00628 0.04969 61 5 H 1S 0.03279 -0.05336 0.03266 -0.05456 0.03385 62 2S -0.12373 0.17037 -0.12405 0.21079 -0.37791 63 6 H 1S 0.05332 -0.04720 0.02118 -0.05650 0.07301 64 2S -0.14684 0.21446 -0.06077 0.24866 -0.09095 65 7 H 1S 0.08109 -0.08031 0.01559 0.03589 0.02243 66 2S -0.26094 0.26227 -0.17661 -0.22077 -0.28258 67 8 H 1S 0.02281 -0.05327 0.05625 0.04746 0.04696 68 2S -0.18885 0.25041 -0.06302 -0.08596 -0.05030 69 9 C 1S -0.12850 0.05966 0.17730 0.15784 0.17118 70 2S 0.73023 -0.41569 -0.93204 -1.16609 -0.81074 71 2PX 0.00442 -0.00920 0.02706 0.04035 -0.01034 72 2PY -0.14256 0.06550 -0.04280 -0.09919 0.05744 73 2PZ -0.06353 0.02406 0.05039 0.00520 0.09358 74 3S 1.30921 -0.04420 -0.30847 -0.47527 -0.76728 75 3PX 0.39912 0.09491 0.02920 -0.10813 0.07531 76 3PY -0.44355 -0.08877 0.09221 -0.24522 -0.03819 77 3PZ 0.37887 0.05906 -0.02868 0.15693 -0.28719 78 4XX -0.48941 0.23624 0.67112 0.72845 0.64648 79 4YY -0.34615 0.20467 0.66282 0.81288 0.50749 80 4ZZ -0.46939 0.26413 0.65497 0.67823 0.61309 81 4XY -0.00315 -0.00294 0.02377 0.03081 -0.00134 82 4XZ 0.03448 0.03028 0.01790 0.06034 0.03255 83 4YZ 0.05210 -0.02041 -0.01590 0.04779 -0.05933 84 10 H 1S 0.06297 -0.01800 -0.10261 -0.06364 -0.03181 85 2S 0.03318 0.10282 0.09957 0.30279 0.10722 86 11 C 1S -0.23716 0.10327 0.11548 -0.10617 0.29405 87 2S 1.69879 -0.71727 -0.42065 0.76193 -1.65087 88 2PX -0.11172 0.01836 -0.00863 -0.09430 0.01524 89 2PY 0.04568 -0.04266 -0.05394 -0.12019 -0.02315 90 2PZ -0.06530 0.01976 0.03713 -0.07890 0.10855 91 3S -0.56818 0.12962 -0.43504 -0.13750 -1.36712 92 3PX -0.44556 0.34212 -0.06280 0.04837 -0.05748 93 3PY -0.12197 -0.19414 -0.16652 0.27660 0.07192 94 3PZ -0.59390 0.23049 -0.29351 -0.19670 -0.24921 95 4XX -0.98823 0.42446 0.38168 -0.46339 1.18608 96 4YY -1.03182 0.43248 0.29395 -0.59278 1.14893 97 4ZZ -0.97325 0.43559 0.37806 -0.45953 1.12615 98 4XY 0.01973 -0.04072 -0.00943 -0.00296 -0.06140 99 4XZ -0.09862 0.06593 -0.03126 -0.05671 0.04202 100 4YZ -0.03746 -0.03539 -0.03473 -0.05523 -0.02325 101 12 H 1S 0.17361 -0.03240 -0.04397 0.14796 -0.09087 102 2S -0.44680 0.09059 -0.09131 -0.13486 0.22697 103 13 H 1S 0.03578 -0.01128 0.06758 0.10401 0.03193 104 2S -0.01035 -0.03070 -0.09763 -0.06769 -0.08866 105 14 H 1S 0.04936 -0.03103 -0.00146 -0.04192 0.05222 106 2S -0.11252 0.01939 0.01052 -0.06965 -0.05416 107 15 C 1S -0.19563 -0.29670 -0.09692 -0.09347 -0.05298 108 2S 1.37648 1.63426 0.62581 0.68674 0.36348 109 2PX -0.00706 -0.08534 -0.00322 -0.00171 -0.00705 110 2PY 0.05537 0.08303 -0.05395 -0.16991 0.01706 111 2PZ 0.00871 -0.06527 0.02823 0.02551 0.01742 112 3S 0.09447 1.33886 0.21751 -0.46072 0.15953 113 3PX -0.20351 0.24445 -0.01524 -0.24460 0.02288 114 3PY -0.06046 -0.10915 0.13907 0.20608 -0.01719 115 3PZ -0.21333 0.20324 -0.07382 -0.35756 0.02863 116 4XX -0.78657 -1.12614 -0.36430 -0.36717 -0.20144 117 4YY -0.78898 -1.06851 -0.37689 -0.42960 -0.21756 118 4ZZ -0.77795 -1.14884 -0.37970 -0.36614 -0.21995 119 4XY 0.02812 0.06301 -0.02076 -0.07681 0.00805 120 4XZ -0.03184 -0.00386 -0.00132 0.01288 -0.02443 121 4YZ 0.03206 0.08299 -0.02954 -0.10081 0.00075 122 16 H 1S 0.07623 0.12187 0.03982 0.02277 0.04562 123 2S -0.24487 -0.15628 -0.10482 -0.15929 -0.06618 124 17 C 1S -0.18429 -0.25303 0.00987 0.17610 -0.05700 125 2S 1.15403 1.36922 -0.07834 -1.12546 0.35432 126 2PX -0.03010 -0.11420 -0.00628 0.02946 -0.00168 127 2PY -0.05702 -0.01087 -0.04513 -0.07562 -0.01032 128 2PZ -0.00520 -0.09072 0.00281 -0.00272 0.03603 129 3S 0.70731 1.04816 0.04081 -0.14130 -0.15396 130 3PX 0.07808 0.22027 0.08447 0.15158 -0.12027 131 3PY -0.13044 -0.00251 0.13577 -0.14130 0.02118 132 3PZ 0.02285 0.14481 0.06490 0.24811 -0.18958 133 4XX -0.70767 -0.98117 0.06540 0.72052 -0.18898 134 4YY -0.63202 -0.83446 0.07014 0.77825 -0.22510 135 4ZZ -0.70685 -1.01276 0.04057 0.69918 -0.20487 136 4XY 0.02875 0.03476 0.01455 0.05915 0.00219 137 4XZ 0.00107 -0.03995 0.00129 0.03202 0.00705 138 4YZ 0.03704 0.03594 0.02988 0.04140 0.03988 139 18 H 1S 0.08198 0.09929 0.00057 -0.04052 0.04098 140 2S -0.12308 -0.16779 -0.03709 0.20799 -0.12280 141 19 O 1S -0.16702 0.09750 0.07587 -0.07483 -0.13486 142 2S -0.28537 0.20594 -0.03767 -0.12442 -0.10262 143 2PX -0.00429 0.00647 0.03472 0.00957 0.03576 144 2PY -0.04625 0.02129 0.03441 -0.01466 -0.08859 145 2PZ -0.03870 0.00596 0.03317 -0.01598 -0.00581 146 3S 2.26274 -1.45069 -0.79784 1.05861 1.78708 147 3PX -0.27415 0.16360 -0.01880 -0.26869 -0.05278 148 3PY 0.51198 -0.33455 0.00250 0.15231 0.15326 149 3PZ -0.02787 0.04897 0.04007 -0.09336 0.10477 150 4XX -0.46882 0.27128 0.27086 -0.19894 -0.52336 151 4YY -0.45929 0.25957 0.33187 -0.24387 -0.52773 152 4ZZ -0.56258 0.31162 0.28374 -0.27357 -0.49764 153 4XY -0.13500 0.06074 0.12961 -0.11999 0.03101 154 4XZ 0.13250 -0.08254 0.07628 0.02002 -0.14611 155 4YZ -0.06654 0.02598 0.15451 -0.08650 0.02032 156 20 O 1S 0.07921 0.03419 0.06867 -0.07246 -0.08395 157 2S 0.12253 0.08463 0.00269 0.02259 -0.07552 158 2PX -0.04686 0.01414 0.03198 0.01626 0.02885 159 2PY -0.02879 -0.00654 -0.04669 0.03131 0.04358 160 2PZ -0.03380 -0.00164 0.01137 0.03180 0.02213 161 3S -1.09418 -0.56224 -0.83693 0.80365 1.18734 162 3PX 0.26953 0.02936 0.07813 0.10558 -0.13825 163 3PY 0.04067 0.15532 -0.02718 -0.02172 -0.09156 164 3PZ 0.18468 0.06846 0.08972 0.01552 -0.02709 165 4XX 0.25364 0.08879 0.15796 -0.30348 -0.30437 166 4YY 0.26680 0.07673 0.47393 -0.31518 -0.36327 167 4ZZ 0.28482 0.10038 0.13188 -0.26406 -0.29842 168 4XY -0.02447 0.01338 -0.11269 0.01473 0.07018 169 4XZ -0.02156 -0.03506 -0.07164 -0.10788 -0.06492 170 4YZ -0.02228 -0.00220 -0.02237 -0.02013 0.01381 171 21 C 1S 0.03016 0.02581 -0.38701 0.14421 0.20193 172 2S -0.01812 -0.21700 2.12844 -0.81306 -1.25402 173 2PX 0.02402 -0.03187 0.09810 -0.02940 -0.03809 174 2PY 0.01839 0.01345 -0.03682 0.01476 0.01482 175 2PZ 0.02358 -0.03825 0.07319 -0.02609 -0.01362 176 3S -0.63675 0.35501 2.10891 -0.92857 -1.34748 177 3PX 0.17713 -0.14417 -0.13075 0.05750 0.06932 178 3PY 0.03908 0.01961 0.02479 -0.12396 0.08618 179 3PZ 0.13812 -0.04574 -0.12222 0.03605 -0.04638 180 4XX 0.06064 0.12260 -1.47266 0.55305 0.83936 181 4YY 0.06702 0.11789 -1.61523 0.62754 0.89434 182 4ZZ 0.08906 0.12204 -1.48691 0.56622 0.80579 183 4XY 0.02919 -0.01582 -0.01276 0.00450 -0.01186 184 4XZ -0.03127 0.01928 -0.01872 0.02464 0.06110 185 4YZ 0.02551 -0.01481 -0.04968 0.03648 0.03327 186 22 H 1S 0.02773 -0.03598 0.07226 -0.01087 -0.02774 187 2S 0.04028 0.02680 -0.43315 0.17442 0.23021 188 23 H 1S 0.01871 -0.03854 0.07428 -0.01484 -0.01370 189 2S 0.08985 -0.06917 -0.40062 0.14649 0.36920 186 187 188 189 V V V V Eigenvalues -- 4.45043 4.46120 4.66448 4.72126 1 1 C 1S -0.05770 -0.20607 0.25118 0.15451 2 2S 0.29903 1.02045 -0.97694 -0.68923 3 2PX 0.00393 0.03414 0.02713 -0.01111 4 2PY 0.07051 -0.01820 -0.00614 0.00224 5 2PZ -0.00534 0.04959 -0.11030 -0.00571 6 3S 0.22949 1.82374 -2.33593 -2.83628 7 3PX -0.03663 -0.10201 -0.26914 0.36985 8 3PY -0.26236 0.08619 0.38270 -0.02176 9 3PZ 0.10385 -0.21201 0.45684 0.62901 10 4XX -0.20692 -0.74091 0.84048 0.51972 11 4YY -0.25387 -0.86821 1.00200 0.70976 12 4ZZ -0.16889 -0.77220 0.85397 0.55562 13 4XY -0.04251 0.02989 0.04551 -0.02408 14 4XZ 0.01341 -0.01020 -0.00199 0.03782 15 4YZ -0.15515 0.05435 0.00719 -0.10109 16 2 C 1S -0.31390 0.22490 0.04867 -0.35970 17 2S 1.56765 -0.98425 0.31945 1.14192 18 2PX 0.05326 0.08651 -0.00245 0.06402 19 2PY 0.09434 -0.06586 -0.02923 0.15077 20 2PZ 0.11110 0.05541 0.02447 0.08825 21 3S 2.26819 -1.40112 -0.63497 4.80235 22 3PX -0.10349 -0.35554 -0.17182 -0.17978 23 3PY -0.36831 0.18539 0.12210 -1.33071 24 3PZ -0.25097 -0.08402 0.30544 -0.44160 25 4XX -1.25784 0.70815 -0.01512 -1.19510 26 4YY -1.14235 0.84163 0.03249 -1.21735 27 4ZZ -1.24010 0.78731 -0.03913 -1.32261 28 4XY -0.00456 -0.00741 0.05997 0.01236 29 4XZ -0.11706 -0.03344 0.01575 -0.16611 30 4YZ 0.00469 -0.08050 0.05163 0.06086 31 3 C 1S -0.19482 0.11631 -0.08185 0.29144 32 2S 1.12207 -0.68037 0.11139 -1.07800 33 2PX -0.03832 -0.06488 -0.06519 0.04944 34 2PY -0.05138 0.12682 -0.03176 0.20050 35 2PZ -0.05033 -0.06068 -0.00305 -0.00016 36 3S 1.31464 -1.06743 0.30515 -3.83509 37 3PX 0.19893 0.07122 -0.03734 -0.30194 38 3PY 0.07519 -0.29115 0.27256 -1.45621 39 3PZ 0.24513 0.09485 -0.19541 -0.42148 40 4XX -0.76174 0.48725 -0.23059 1.06000 41 4YY -0.74947 0.56835 -0.24162 1.04927 42 4ZZ -0.88937 0.49069 -0.13474 1.08606 43 4XY 0.02679 -0.08737 0.01034 -0.09629 44 4XZ -0.11223 0.09577 0.08542 0.08951 45 4YZ 0.02717 -0.10549 -0.05818 -0.07269 46 4 C 1S 0.28712 0.07448 -0.26512 -0.11789 47 2S -1.50181 -0.33243 1.00522 0.56615 48 2PX -0.03159 0.00862 -0.03979 0.04939 49 2PY 0.04935 0.02475 -0.06772 -0.00506 50 2PZ -0.06426 0.03170 0.08856 -0.01977 51 3S -2.14061 -0.68923 2.55056 2.37691 52 3PX 0.09401 -0.00230 0.45308 -0.50682 53 3PY -0.12622 -0.09292 0.46887 0.54911 54 3PZ 0.15819 -0.05773 -0.30699 -0.24033 55 4XX 1.11151 0.23579 -0.86899 -0.41756 56 4YY 1.08646 0.35380 -1.00130 -0.45834 57 4ZZ 1.16405 0.20596 -0.93699 -0.53116 58 4XY 0.03477 0.02743 -0.00899 -0.05861 59 4XZ 0.07863 -0.03161 -0.00732 -0.09802 60 4YZ 0.06214 0.02157 -0.07088 -0.08705 61 5 H 1S -0.00001 -0.00012 0.05418 0.05512 62 2S -0.01677 -0.19221 0.38756 0.08890 63 6 H 1S 0.01009 -0.01300 -0.02266 0.10031 64 2S -0.09479 -0.25158 0.06686 0.16769 65 7 H 1S -0.01685 0.00793 -0.07024 -0.05951 66 2S 0.28257 0.08725 -0.46273 0.11038 67 8 H 1S -0.01422 0.00360 0.03091 -0.09084 68 2S 0.28433 0.12483 -0.05145 -0.20756 69 9 C 1S -0.09108 -0.13127 -0.35697 0.16237 70 2S 0.70490 0.45993 1.15104 -0.19668 71 2PX 0.02063 0.00926 0.04957 -0.04146 72 2PY 0.05362 0.02663 0.19458 -0.07957 73 2PZ -0.00660 -0.01108 -0.08060 0.00147 74 3S 0.36256 0.94486 5.10270 -3.27915 75 3PX 0.00089 -0.55591 0.26004 -0.23012 76 3PY -0.11370 0.19672 -1.87159 0.97147 77 3PZ -0.16734 -0.06765 0.81062 -0.89102 78 4XX -0.44532 -0.40622 -1.18466 0.39055 79 4YY -0.46095 -0.47089 -1.31387 0.51666 80 4ZZ -0.43411 -0.47948 -1.23561 0.45505 81 4XY 0.00116 -0.01619 -0.01642 0.02651 82 4XZ -0.00910 -0.07447 -0.00448 0.01608 83 4YZ -0.04744 -0.01972 -0.10627 0.03171 84 10 H 1S 0.02807 -0.05894 0.07607 -0.01421 85 2S -0.08315 -0.27023 0.17053 -0.07967 86 11 C 1S 0.08553 0.00698 0.25130 -0.09065 87 2S -0.42280 -0.12019 -0.83585 0.20613 88 2PX -0.01382 0.03433 0.01232 0.04512 89 2PY 0.07329 0.04760 0.10300 -0.02278 90 2PZ 0.03611 0.02356 0.13632 -0.02349 91 3S -0.83654 0.19860 -4.28307 2.45616 92 3PX -0.03636 0.32878 -0.54623 0.37221 93 3PY -0.01670 -0.27092 -1.03833 0.24443 94 3PZ -0.14414 0.19292 -1.47065 0.94247 95 4XX 0.30473 0.05948 0.86377 -0.26747 96 4YY 0.40876 0.12738 1.05851 -0.36844 97 4ZZ 0.33094 0.04508 0.80259 -0.25664 98 4XY -0.00984 0.00513 0.04543 -0.01701 99 4XZ 0.00801 0.03577 -0.00368 0.03597 100 4YZ 0.02378 0.00604 0.01684 -0.02339 101 12 H 1S 0.00458 0.01683 -0.04160 -0.03287 102 2S 0.03501 -0.01870 -0.23087 0.14561 103 13 H 1S 0.04247 -0.03544 0.04453 -0.09234 104 2S -0.16364 0.08964 0.01046 -0.11152 105 14 H 1S 0.06458 -0.00845 0.01768 0.02830 106 2S -0.19639 0.23261 0.01709 -0.09044 107 15 C 1S -0.03956 -0.26446 -0.06090 -0.15941 108 2S 0.26734 1.35637 0.33667 0.68961 109 2PX 0.02394 -0.12982 -0.03285 -0.07542 110 2PY -0.10588 0.00513 -0.03448 0.07464 111 2PZ 0.03010 -0.12590 -0.00765 -0.11102 112 3S 0.26905 2.34076 0.06655 3.25583 113 3PX 0.04464 0.48177 -0.04209 0.94099 114 3PY 0.08074 0.14905 0.23212 -0.03104 115 3PZ 0.02767 0.43283 -0.09353 1.13119 116 4XX -0.15643 -0.95557 -0.21504 -0.55280 117 4YY -0.13668 -1.28144 -0.29395 -0.84139 118 4ZZ -0.14361 -0.99587 -0.23635 -0.55955 119 4XY -0.06754 0.02601 0.00543 0.05818 120 4XZ 0.00306 -0.01181 -0.00783 -0.03673 121 4YZ -0.06060 0.02278 -0.04322 0.06528 122 16 H 1S 0.02005 0.06139 0.02004 0.06886 123 2S -0.03497 -0.08518 -0.07802 0.16813 124 17 C 1S 0.13400 0.27905 0.05491 0.14387 125 2S -0.60987 -1.47693 -0.29615 -0.62116 126 2PX 0.12680 0.00216 0.00843 0.10200 127 2PY -0.01866 -0.14573 -0.03580 -0.02786 128 2PZ 0.14464 -0.03954 -0.00416 0.11647 129 3S -1.55645 -1.83635 -0.13583 -3.29931 130 3PX -0.36134 -0.11679 0.15705 -0.74706 131 3PY 0.25744 0.50363 0.05740 0.92469 132 3PZ -0.33977 -0.03698 0.16012 -0.79250 133 4XX 0.55560 1.01674 0.20952 0.59517 134 4YY 0.49055 1.19891 0.27191 0.57336 135 4ZZ 0.61563 1.02226 0.19948 0.64428 136 4XY 0.06273 0.06526 0.05092 0.11813 137 4XZ 0.12825 0.00070 0.02228 0.16375 138 4YZ 0.06428 0.06377 0.00341 0.10845 139 18 H 1S -0.03002 -0.09302 -0.01423 -0.03829 140 2S 0.00837 0.15995 0.09508 -0.15324 141 19 O 1S -0.07088 0.04299 -0.06901 0.09993 142 2S -0.09856 0.10565 -0.12105 0.21614 143 2PX 0.03125 -0.01302 0.01546 -0.02979 144 2PY -0.04936 0.01639 -0.03311 0.03766 145 2PZ 0.00267 -0.01254 0.00499 0.00604 146 3S 0.90330 -0.68631 1.41247 -1.74825 147 3PX -0.06696 0.16731 -0.20994 0.30912 148 3PY 0.17604 -0.13586 0.21361 -0.27990 149 3PZ 0.00437 0.13900 -0.02453 0.04802 150 4XX -0.23262 0.11577 -0.21985 0.29091 151 4YY -0.23703 0.11881 -0.26882 0.34411 152 4ZZ -0.25311 0.14868 -0.24092 0.33994 153 4XY 0.01720 0.03092 0.06029 0.02744 154 4XZ 0.00750 -0.03520 -0.07284 0.00258 155 4YZ 0.03930 0.01304 0.01997 0.01360 156 20 O 1S 0.04081 -0.01377 0.13204 -0.12183 157 2S 0.00465 -0.05705 0.26038 -0.29146 158 2PX -0.02771 -0.01795 -0.04404 0.04998 159 2PY -0.03038 0.00479 -0.05012 0.04463 160 2PZ -0.00504 -0.00989 -0.04306 0.03920 161 3S -0.38580 0.27509 -2.48924 2.16154 162 3PX -0.04341 -0.06070 0.38297 -0.47503 163 3PY 0.07720 -0.04501 0.31823 -0.22405 164 3PZ -0.07007 -0.08471 0.21983 -0.30750 165 4XX 0.17220 -0.00285 0.44147 -0.35284 166 4YY 0.15074 -0.07761 0.41999 -0.36880 167 4ZZ 0.16523 0.00553 0.49544 -0.44114 168 4XY -0.00331 0.02520 -0.01112 0.00737 169 4XZ 0.05167 0.07222 0.10880 0.01933 170 4YZ 0.00922 0.01840 0.00058 0.01371 171 21 C 1S -0.03889 0.03367 -0.01847 -0.03696 172 2S 0.18598 -0.11793 0.08659 0.10669 173 2PX 0.02873 -0.02671 -0.00211 0.03089 174 2PY 0.01022 -0.00076 0.05302 -0.04598 175 2PZ 0.00837 0.00679 0.00616 -0.01026 176 3S 0.18788 -0.24446 0.32335 0.24619 177 3PX -0.03321 0.10640 -0.05996 -0.11555 178 3PY 0.09770 0.03705 0.11250 -0.08986 179 3PZ 0.10908 -0.06623 -0.00205 0.04462 180 4XX -0.15376 0.11795 -0.06928 -0.12214 181 4YY -0.14373 0.11044 -0.08378 -0.11452 182 4ZZ -0.14137 0.11135 -0.05419 -0.13445 183 4XY -0.00278 -0.01353 0.01354 -0.00193 184 4XZ -0.00230 -0.01744 0.00744 0.00514 185 4YZ 0.01048 -0.00587 0.00290 -0.01304 186 22 H 1S 0.02152 -0.02125 -0.00855 0.01912 187 2S -0.00720 -0.01386 -0.02519 0.01263 188 23 H 1S 0.00340 0.00942 -0.01755 -0.00610 189 2S -0.10260 0.11542 -0.04555 -0.11300 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05094 2 2S -0.05320 0.30617 3 2PX -0.00099 0.00035 0.40775 4 2PY 0.00007 -0.00181 0.00079 0.38332 5 2PZ -0.00230 -0.00060 -0.00026 0.00297 0.39122 6 3S -0.18710 0.27971 -0.00460 0.00377 -0.02401 7 3PX -0.00316 0.00650 0.18788 -0.00118 -0.00094 8 3PY 0.00164 -0.00282 -0.00435 0.16792 0.00954 9 3PZ -0.00152 0.01029 0.00428 0.00168 0.18547 10 4XX -0.01789 0.00006 0.01529 0.00264 0.01351 11 4YY -0.01476 -0.00651 -0.00539 -0.00780 -0.01232 12 4ZZ -0.01679 -0.00253 -0.00864 0.00697 0.00475 13 4XY 0.00010 -0.00022 0.00559 -0.00572 -0.00197 14 4XZ 0.00013 -0.00045 0.01828 -0.00122 -0.00976 15 4YZ -0.00071 0.00132 -0.00174 -0.01206 0.01013 16 2 C 1S 0.01265 -0.02398 0.01051 -0.04753 0.05208 17 2S -0.02345 0.04042 -0.02089 0.10089 -0.11093 18 2PX -0.01380 0.02994 0.01528 0.03840 -0.06266 19 2PY 0.04959 -0.09834 0.03357 -0.14972 0.17418 20 2PZ -0.03931 0.08102 -0.04784 0.15068 -0.13094 21 3S -0.00056 0.01824 -0.02309 0.07256 -0.09250 22 3PX -0.00291 0.00788 0.00290 0.02422 -0.03301 23 3PY 0.00914 -0.02861 0.00087 -0.04869 0.04478 24 3PZ -0.00335 0.01605 -0.00661 0.06597 -0.05697 25 4XX 0.00203 -0.00468 0.00608 -0.00416 0.00532 26 4YY -0.00175 0.00297 -0.00203 -0.00773 -0.00618 27 4ZZ -0.00226 0.00333 -0.00245 0.00603 0.00909 28 4XY 0.00173 -0.00311 -0.00589 -0.00311 0.00345 29 4XZ -0.00073 0.00128 0.00891 0.00140 -0.00031 30 4YZ 0.00523 -0.00983 0.00273 -0.00666 0.00587 31 3 C 1S -0.00207 0.00499 -0.00506 -0.00842 -0.00711 32 2S 0.00445 -0.01008 0.01172 0.02009 0.02049 33 2PX 0.00552 -0.00980 0.01075 0.00982 0.01311 34 2PY 0.00643 -0.01333 0.00620 0.02397 0.00819 35 2PZ 0.00690 -0.01946 0.01366 0.02661 0.02955 36 3S 0.00119 -0.00981 0.02585 0.02504 0.00467 37 3PX 0.00464 -0.00864 0.00860 0.00597 0.01666 38 3PY 0.00078 -0.00433 -0.00081 0.01437 -0.03111 39 3PZ 0.00391 -0.01170 0.01141 0.01975 0.02441 40 4XX -0.00004 -0.00028 -0.00053 -0.00012 0.00113 41 4YY -0.00051 0.00131 -0.00080 -0.00290 -0.00096 42 4ZZ -0.00026 0.00046 -0.00005 -0.00078 -0.00110 43 4XY -0.00088 0.00198 -0.00073 -0.00426 -0.00261 44 4XZ -0.00011 0.00005 -0.00059 -0.00054 -0.00102 45 4YZ -0.00147 0.00296 -0.00242 -0.00818 -0.00355 46 4 C 1S 0.01050 -0.02017 0.01195 0.05806 0.02398 47 2S -0.02013 0.03175 -0.02392 -0.11967 -0.04952 48 2PX -0.00929 0.01748 -0.00767 -0.04824 -0.01434 49 2PY -0.06140 0.12653 -0.05341 -0.27492 -0.10231 50 2PZ -0.01720 0.03538 -0.01227 -0.09371 -0.02584 51 3S 0.00742 0.00900 -0.02906 -0.11629 -0.04671 52 3PX -0.00045 0.00127 -0.00922 -0.01937 -0.00562 53 3PY -0.01425 0.04279 -0.02231 -0.13065 -0.02758 54 3PZ -0.00123 0.00343 -0.00195 -0.04457 -0.01530 55 4XX 0.00184 -0.00465 0.00373 0.00629 0.00311 56 4YY -0.00558 0.00965 -0.00369 -0.00399 -0.00662 57 4ZZ 0.00117 -0.00321 0.00154 0.00419 0.00738 58 4XY -0.00157 0.00305 0.00998 -0.00394 -0.00256 59 4XZ -0.00067 0.00130 0.00388 -0.00131 0.00188 60 4YZ -0.00331 0.00594 -0.00302 -0.00763 0.00615 61 5 H 1S -0.05226 0.10082 0.25248 0.01959 0.08755 62 2S -0.00424 0.01821 0.22058 0.01608 0.07500 63 6 H 1S -0.05130 0.09908 -0.16512 0.04801 0.20137 64 2S -0.00665 0.02066 -0.15179 0.03920 0.17791 65 7 H 1S 0.00743 -0.02039 -0.01861 0.03047 0.01054 66 2S 0.00775 -0.01777 -0.03623 0.05498 0.02400 67 8 H 1S 0.00866 -0.02027 0.01962 0.02887 -0.00814 68 2S 0.01011 -0.02067 0.03592 0.05610 -0.01055 69 9 C 1S -0.00165 0.00194 0.00176 -0.00064 -0.00215 70 2S 0.00254 -0.00665 -0.00615 -0.00354 0.00989 71 2PX -0.00572 0.01352 0.01026 0.00236 -0.01785 72 2PY -0.00243 0.00552 0.00175 0.00571 -0.00975 73 2PZ 0.00585 -0.01799 -0.01157 -0.00675 0.01711 74 3S 0.00453 0.00026 0.00443 0.02732 -0.00937 75 3PX -0.00498 0.01452 0.01932 0.00658 -0.02777 76 3PY -0.00075 -0.00740 -0.00382 -0.01274 0.01370 77 3PZ 0.00651 -0.01147 -0.00843 -0.00385 0.01056 78 4XX -0.00062 0.00046 0.00089 -0.00012 0.00019 79 4YY 0.00005 -0.00047 0.00007 -0.00088 0.00104 80 4ZZ -0.00067 0.00058 -0.00013 0.00028 -0.00237 81 4XY 0.00002 0.00010 0.00057 0.00020 -0.00029 82 4XZ 0.00060 -0.00093 -0.00118 -0.00076 0.00208 83 4YZ 0.00012 -0.00004 -0.00070 -0.00026 0.00029 84 10 H 1S -0.00002 0.00110 0.00024 0.00097 -0.00080 85 2S -0.00079 0.00673 0.00143 0.00192 -0.00877 86 11 C 1S -0.00101 0.00244 0.00108 0.00127 -0.00275 87 2S 0.00171 -0.00308 -0.00186 -0.00150 0.00523 88 2PX -0.00502 0.01227 -0.00458 0.00636 -0.01987 89 2PY 0.00057 0.00111 -0.00231 -0.00258 0.00217 90 2PZ 0.00667 -0.01513 0.00173 -0.00671 0.02308 91 3S 0.00428 -0.01687 -0.00769 -0.02187 0.02618 92 3PX -0.00257 0.00479 -0.01161 -0.00456 -0.00961 93 3PY -0.00030 -0.00047 -0.00655 -0.00926 0.00189 94 3PZ 0.00584 -0.01540 0.00054 -0.01499 0.02318 95 4XX -0.00019 0.00033 0.00022 0.00019 -0.00010 96 4YY -0.00007 0.00023 -0.00011 -0.00002 0.00016 97 4ZZ -0.00038 0.00032 0.00031 -0.00026 -0.00060 98 4XY -0.00022 0.00054 0.00063 0.00022 -0.00069 99 4XZ 0.00009 -0.00032 -0.00036 0.00010 0.00064 100 4YZ 0.00027 -0.00093 -0.00034 -0.00078 0.00123 101 12 H 1S -0.00029 -0.00038 0.00130 -0.00070 -0.00058 102 2S -0.00081 0.00049 -0.00208 -0.00653 -0.00290 103 13 H 1S -0.00698 0.01486 -0.00847 -0.03388 -0.01400 104 2S -0.00872 0.01896 -0.01726 -0.05150 -0.03621 105 14 H 1S 0.01147 -0.02383 -0.00043 -0.04222 0.01917 106 2S 0.01432 -0.02704 0.00041 -0.08523 0.04271 107 15 C 1S -0.00317 0.00546 -0.00314 -0.00138 -0.00919 108 2S 0.00580 -0.01168 0.00682 0.00482 0.01592 109 2PX 0.00296 -0.00219 0.00084 0.01348 0.00833 110 2PY 0.00203 -0.00401 0.00255 -0.03312 0.01558 111 2PZ 0.00666 -0.01733 0.01098 -0.00022 0.02099 112 3S 0.01441 -0.02252 0.01901 -0.00843 0.08207 113 3PX 0.00256 -0.00036 0.00474 0.00213 0.01434 114 3PY 0.00140 -0.00105 0.00775 -0.02133 0.00585 115 3PZ 0.00500 -0.00962 0.00257 -0.01206 0.03309 116 4XX -0.00018 0.00005 0.00022 0.00042 0.00011 117 4YY -0.00030 0.00063 -0.00005 -0.00135 -0.00055 118 4ZZ -0.00032 0.00021 -0.00018 0.00033 -0.00046 119 4XY -0.00008 0.00001 -0.00076 -0.00080 0.00110 120 4XZ 0.00017 -0.00034 0.00036 0.00015 0.00042 121 4YZ 0.00015 -0.00040 0.00093 -0.00200 -0.00015 122 16 H 1S -0.00113 0.00246 -0.00057 0.00003 -0.00360 123 2S -0.00093 0.00256 0.00206 -0.00305 0.00119 124 17 C 1S -0.00300 0.00705 -0.00704 0.00721 -0.01105 125 2S 0.00591 -0.01537 0.01800 -0.01823 0.02848 126 2PX 0.00454 -0.01123 -0.00679 -0.01082 0.04241 127 2PY -0.00324 0.00650 0.00293 0.01088 -0.00871 128 2PZ 0.01146 -0.02929 0.03316 -0.02268 0.02016 129 3S 0.00403 -0.01186 0.02731 0.00917 0.00770 130 3PX 0.00037 0.00086 -0.00951 0.01165 0.01806 131 3PY 0.00132 0.00002 0.01767 -0.00688 0.02465 132 3PZ 0.00761 -0.01658 0.03417 -0.00572 -0.00312 133 4XX -0.00006 -0.00014 0.00004 -0.00050 0.00013 134 4YY 0.00014 -0.00016 0.00028 -0.00027 0.00045 135 4ZZ -0.00106 0.00207 -0.00269 0.00383 -0.00449 136 4XY 0.00121 -0.00234 0.00076 -0.00446 0.00483 137 4XZ -0.00024 0.00055 -0.00046 0.00142 -0.00334 138 4YZ 0.00126 -0.00262 0.00169 -0.00420 0.00521 139 18 H 1S -0.00758 0.01637 -0.00801 0.02565 -0.02936 140 2S -0.00986 0.02181 -0.01956 0.04600 -0.05980 141 19 O 1S 0.00025 -0.00062 -0.00013 0.00007 0.00020 142 2S -0.00015 0.00110 0.00103 -0.00115 0.00037 143 2PX 0.00243 -0.00341 0.00335 -0.00742 0.00605 144 2PY 0.00129 -0.00327 -0.00411 0.00447 0.00147 145 2PZ -0.00296 0.00465 -0.00046 0.00610 -0.00656 146 3S -0.00287 0.00473 0.00006 0.00508 -0.00612 147 3PX 0.00296 -0.00534 0.00229 -0.00596 0.00824 148 3PY 0.00073 -0.00247 -0.00464 0.00577 0.00074 149 3PZ -0.00292 0.00383 -0.00062 0.00431 -0.00606 150 4XX 0.00031 -0.00019 0.00074 -0.00046 0.00077 151 4YY 0.00027 -0.00024 -0.00011 0.00016 0.00057 152 4ZZ 0.00008 0.00033 -0.00004 -0.00002 -0.00049 153 4XY 0.00007 -0.00005 0.00000 0.00005 0.00015 154 4XZ 0.00001 -0.00002 -0.00041 0.00000 -0.00001 155 4YZ -0.00003 -0.00028 -0.00012 -0.00011 0.00018 156 20 O 1S -0.00069 0.00124 0.00518 0.00144 -0.00144 157 2S 0.00230 -0.00297 -0.01159 -0.00274 0.00072 158 2PX -0.00413 0.01433 0.02401 0.00737 -0.00504 159 2PY -0.00025 0.00447 0.00506 -0.00032 0.00046 160 2PZ 0.00424 -0.01064 -0.02702 -0.00474 -0.00470 161 3S 0.00049 -0.00608 -0.02924 -0.00936 0.01569 162 3PX -0.00141 0.00828 0.01771 0.00621 -0.00440 163 3PY -0.00031 0.00480 0.00790 0.00079 -0.00298 164 3PZ 0.00208 -0.00510 -0.01566 -0.00118 -0.00837 165 4XX 0.00040 -0.00063 -0.00020 -0.00025 -0.00022 166 4YY 0.00047 -0.00073 -0.00114 0.00008 -0.00069 167 4ZZ -0.00010 0.00092 0.00211 0.00060 -0.00108 168 4XY 0.00002 -0.00050 -0.00012 -0.00040 0.00046 169 4XZ 0.00036 -0.00077 -0.00211 -0.00052 0.00057 170 4YZ -0.00011 0.00006 0.00053 -0.00003 0.00058 171 21 C 1S -0.00067 0.00105 0.00397 -0.00046 0.00103 172 2S 0.00168 -0.00397 -0.01144 0.00186 -0.00189 173 2PX -0.00125 0.00318 0.00672 -0.00274 0.00279 174 2PY -0.00086 0.00115 0.00507 0.00088 -0.00081 175 2PZ 0.00326 -0.00484 -0.02054 -0.00035 -0.00592 176 3S 0.00262 -0.00183 -0.01320 0.00131 -0.00617 177 3PX 0.00173 -0.00420 -0.00920 0.00372 0.00464 178 3PY -0.00174 0.00246 0.01172 0.00124 0.00067 179 3PZ 0.00245 -0.00300 -0.01724 -0.00107 -0.00721 180 4XX -0.00029 -0.00001 0.00062 -0.00012 0.00008 181 4YY -0.00015 0.00042 0.00025 0.00008 -0.00039 182 4ZZ 0.00028 -0.00043 -0.00053 -0.00001 0.00008 183 4XY -0.00012 0.00053 0.00058 0.00033 -0.00019 184 4XZ 0.00008 -0.00005 -0.00074 0.00007 0.00000 185 4YZ 0.00012 -0.00032 -0.00004 -0.00051 0.00026 186 22 H 1S -0.00113 0.00136 0.00408 -0.00102 0.00118 187 2S -0.00262 0.00447 0.01003 -0.00400 -0.00296 188 23 H 1S 0.00254 -0.00379 -0.00833 0.00118 -0.00073 189 2S -0.00130 0.00122 0.01123 -0.00067 0.00602 6 7 8 9 10 6 3S 0.29213 7 3PX 0.00125 0.09099 8 3PY -0.00190 -0.00240 0.07874 9 3PZ -0.00609 0.00523 0.00459 0.09764 10 4XX 0.00030 0.00710 0.00109 0.00626 0.00132 11 4YY -0.00597 -0.00256 -0.00327 -0.00618 -0.00065 12 4ZZ -0.00036 -0.00416 0.00320 0.00280 -0.00001 13 4XY -0.00021 0.00285 -0.00239 -0.00055 0.00011 14 4XZ -0.00116 0.00858 -0.00113 -0.00446 0.00049 15 4YZ 0.00051 -0.00060 -0.00425 0.00486 0.00023 16 2 C 1S 0.00374 0.00342 -0.01111 0.00967 0.00227 17 2S 0.01974 -0.01236 0.03030 -0.03604 -0.00516 18 2PX 0.05142 0.00583 0.02505 -0.01646 -0.00562 19 2PY -0.13809 0.01665 -0.05592 0.08493 0.00454 20 2PZ 0.06111 -0.01481 0.06999 -0.07141 -0.00443 21 3S -0.00503 -0.00553 0.01733 -0.01245 -0.00529 22 3PX 0.02779 -0.00501 0.01278 -0.01146 -0.00341 23 3PY -0.03425 -0.00304 -0.01817 0.01545 0.00074 24 3PZ 0.00165 -0.00154 0.02809 -0.03839 -0.00076 25 4XX -0.00454 0.00271 -0.00190 0.00082 0.00058 26 4YY 0.00133 -0.00057 -0.00310 -0.00239 -0.00046 27 4ZZ 0.00514 -0.00128 0.00319 0.00448 0.00021 28 4XY -0.00491 -0.00302 -0.00166 0.00223 -0.00021 29 4XZ 0.00043 0.00410 0.00006 0.00034 0.00038 30 4YZ -0.01167 0.00122 -0.00325 0.00344 0.00015 31 3 C 1S -0.00007 -0.00229 -0.00633 -0.00262 -0.00065 32 2S -0.01047 0.00761 0.01532 0.01173 0.00160 33 2PX -0.05563 0.02228 0.01222 0.02313 0.00197 34 2PY -0.04963 0.00537 0.03822 0.00505 0.00044 35 2PZ -0.02017 0.00365 0.02685 0.02275 0.00219 36 3S -0.00202 0.01233 0.01654 -0.00041 0.00143 37 3PX -0.04011 0.01548 0.00420 0.01644 0.00179 38 3PY -0.01134 -0.00117 0.01476 -0.01659 -0.00132 39 3PZ -0.00185 -0.00125 0.01261 0.01368 0.00103 40 4XX 0.00042 -0.00064 0.00041 0.00019 -0.00005 41 4YY 0.00234 -0.00077 -0.00306 -0.00061 -0.00013 42 4ZZ -0.00121 0.00059 0.00029 -0.00014 0.00002 43 4XY 0.00177 0.00026 -0.00242 -0.00057 -0.00011 44 4XZ -0.00007 -0.00045 0.00065 -0.00042 -0.00010 45 4YZ 0.00452 -0.00126 -0.00453 -0.00174 -0.00020 46 4 C 1S 0.00775 0.00301 0.01155 0.00669 0.00186 47 2S 0.00732 -0.00900 -0.03552 -0.02180 -0.00460 48 2PX 0.03070 -0.01573 -0.01995 -0.01518 -0.00443 49 2PY 0.12317 -0.01720 -0.12389 -0.04009 -0.00567 50 2PZ 0.03621 -0.00674 -0.05760 -0.02423 -0.00216 51 3S -0.02534 -0.00949 -0.02908 -0.01791 -0.00464 52 3PX 0.00796 -0.01193 -0.00724 -0.00698 -0.00244 53 3PY 0.03785 -0.00483 -0.05723 -0.00761 -0.00198 54 3PZ 0.00093 -0.00229 -0.02678 -0.01351 -0.00116 55 4XX -0.00315 0.00071 0.00305 0.00073 0.00014 56 4YY 0.01015 -0.00164 -0.00255 -0.00299 -0.00036 57 4ZZ -0.00510 0.00165 0.00197 0.00410 0.00048 58 4XY 0.00261 0.00538 -0.00271 -0.00071 0.00043 59 4XZ 0.00195 0.00149 -0.00019 0.00134 0.00025 60 4YZ 0.00660 -0.00160 -0.00366 0.00311 0.00005 61 5 H 1S 0.08349 0.11833 0.00616 0.04619 0.01353 62 2S -0.00009 0.09861 0.00445 0.03028 0.01234 63 6 H 1S 0.08769 -0.07548 0.02734 0.09822 0.00099 64 2S 0.01674 -0.07144 0.02407 0.08402 0.00002 65 7 H 1S -0.01665 -0.01822 0.02306 -0.00223 -0.00304 66 2S -0.00295 -0.02605 0.02944 0.00383 -0.00256 67 8 H 1S -0.03558 0.01329 0.01166 -0.00750 0.00090 68 2S -0.03131 0.02264 0.01970 -0.00710 0.00202 69 9 C 1S 0.00529 0.00261 -0.00351 -0.00460 -0.00061 70 2S -0.01163 -0.00133 0.00117 0.00703 0.00081 71 2PX 0.02000 0.00759 0.00046 -0.00286 0.00041 72 2PY 0.02606 -0.01417 0.00695 -0.00996 0.00038 73 2PZ -0.00616 0.00272 -0.00785 0.00639 -0.00065 74 3S 0.00480 0.00340 0.01232 -0.00426 0.00093 75 3PX 0.01412 0.00916 0.00364 -0.00952 0.00010 76 3PY -0.01322 -0.00501 -0.00388 0.00654 0.00047 77 3PZ -0.00628 -0.00116 -0.00299 0.00314 -0.00056 78 4XX 0.00208 0.00162 -0.00018 0.00292 -0.00012 79 4YY -0.00168 -0.00027 0.00008 0.00010 0.00012 80 4ZZ 0.00116 -0.00136 -0.00016 -0.00343 -0.00007 81 4XY -0.00141 0.00132 -0.00011 0.00035 0.00004 82 4XZ -0.00075 -0.00011 -0.00047 0.00038 0.00013 83 4YZ -0.00088 -0.00056 -0.00018 0.00038 -0.00010 84 10 H 1S 0.00615 -0.00923 0.00529 -0.00465 0.00085 85 2S 0.01516 -0.00772 0.00518 -0.01089 0.00043 86 11 C 1S 0.00167 0.00028 0.00125 0.00109 -0.00006 87 2S -0.00679 -0.00068 -0.00103 -0.00031 0.00027 88 2PX 0.01928 -0.01916 0.00581 -0.01249 -0.00112 89 2PY -0.02413 0.00388 -0.00041 0.00527 0.00003 90 2PZ -0.03533 0.01831 -0.00150 0.01874 0.00115 91 3S -0.03197 -0.00322 -0.00805 0.01221 0.00022 92 3PX 0.01192 -0.01637 -0.00153 -0.00748 -0.00113 93 3PY -0.01110 -0.00399 -0.00312 0.00132 -0.00048 94 3PZ -0.03255 0.01412 -0.00677 0.01755 0.00123 95 4XX 0.00041 -0.00045 0.00017 0.00035 -0.00002 96 4YY -0.00015 0.00014 -0.00006 0.00028 0.00004 97 4ZZ 0.00153 0.00029 -0.00023 -0.00092 -0.00001 98 4XY 0.00057 0.00073 0.00000 -0.00035 0.00004 99 4XZ 0.00095 -0.00058 0.00005 -0.00027 0.00002 100 4YZ -0.00112 0.00031 -0.00070 0.00079 0.00000 101 12 H 1S 0.01073 -0.00058 -0.00260 -0.00442 0.00009 102 2S 0.00887 -0.00073 -0.00574 -0.00414 -0.00007 103 13 H 1S 0.03964 -0.00587 -0.03435 -0.00946 -0.00099 104 2S 0.04140 -0.01125 -0.04319 -0.01983 -0.00246 105 14 H 1S -0.05676 0.00069 -0.01732 0.01978 -0.00185 106 2S -0.06103 0.00282 -0.03470 0.02750 -0.00046 107 15 C 1S 0.01716 -0.00194 -0.00244 -0.00664 -0.00039 108 2S -0.02533 0.00190 0.00497 0.00868 0.00027 109 2PX -0.03682 0.00852 0.00848 0.01491 -0.00043 110 2PY -0.01853 0.00293 -0.02833 0.01951 0.00022 111 2PZ -0.01494 -0.00645 0.00125 0.00075 0.00053 112 3S -0.05490 0.01203 -0.00082 0.04563 0.00334 113 3PX -0.02624 0.01077 0.00094 0.01629 0.00089 114 3PY -0.01205 0.00610 -0.01151 0.00699 0.00045 115 3PZ -0.00628 -0.00319 -0.00592 0.01361 0.00120 116 4XX -0.00055 0.00060 0.00038 0.00069 0.00002 117 4YY 0.00227 -0.00036 -0.00142 -0.00080 -0.00006 118 4ZZ 0.00049 -0.00014 0.00048 -0.00029 0.00008 119 4XY 0.00144 -0.00097 -0.00100 0.00107 -0.00009 120 4XZ -0.00131 0.00043 0.00046 0.00075 0.00009 121 4YZ -0.00190 0.00070 -0.00205 0.00007 0.00012 122 16 H 1S 0.00524 0.00267 0.00153 0.00054 0.00052 123 2S 0.00351 0.00531 -0.00008 0.00493 0.00125 124 17 C 1S 0.00525 -0.00276 0.00748 -0.00544 -0.00092 125 2S -0.01420 0.00616 -0.01616 0.01458 0.00209 126 2PX -0.00505 -0.00861 -0.01015 0.04052 -0.00065 127 2PY 0.03520 0.00359 0.02136 -0.01940 0.00071 128 2PZ -0.06142 0.01353 -0.02570 0.00581 0.00496 129 3S 0.00821 0.00224 -0.00462 -0.01020 0.00149 130 3PX 0.01318 -0.00996 0.00768 0.01541 -0.00131 131 3PY -0.00316 0.01257 0.00330 0.00905 0.00235 132 3PZ -0.03299 0.01453 -0.00646 -0.01241 0.00298 133 4XX 0.00111 -0.00026 -0.00028 0.00065 -0.00012 134 4YY -0.00064 0.00026 0.00081 -0.00024 -0.00005 135 4ZZ 0.00147 -0.00095 0.00164 -0.00266 -0.00010 136 4XY -0.00325 -0.00011 -0.00236 0.00253 0.00013 137 4XZ 0.00091 -0.00037 0.00019 -0.00143 -0.00011 138 4YZ -0.00596 0.00109 -0.00254 0.00356 0.00020 139 18 H 1S 0.04357 -0.00201 0.02320 -0.02501 -0.00120 140 2S 0.04983 -0.00843 0.03365 -0.04062 -0.00273 141 19 O 1S 0.00085 -0.00129 0.00021 -0.00030 -0.00002 142 2S 0.00156 0.00260 -0.00107 -0.00042 0.00000 143 2PX -0.01791 -0.00195 -0.00528 0.00607 0.00003 144 2PY 0.00522 -0.01736 0.00699 -0.00676 -0.00024 145 2PZ 0.01166 0.01104 0.00355 -0.00844 0.00003 146 3S -0.00283 0.00494 0.00128 -0.00331 -0.00005 147 3PX -0.01733 -0.00086 -0.00399 0.00652 0.00024 148 3PY 0.00199 -0.01240 0.00577 -0.00524 -0.00015 149 3PZ 0.01027 0.00592 0.00290 -0.00694 -0.00006 150 4XX -0.00024 0.00082 -0.00027 0.00035 0.00006 151 4YY 0.00042 -0.00083 0.00032 0.00004 0.00001 152 4ZZ 0.00083 -0.00034 -0.00011 -0.00011 -0.00004 153 4XY -0.00011 -0.00034 -0.00004 0.00017 -0.00002 154 4XZ 0.00005 -0.00034 -0.00016 -0.00003 0.00000 155 4YZ 0.00008 0.00059 -0.00009 -0.00023 0.00004 156 20 O 1S 0.00885 0.00279 0.00160 0.00118 0.00015 157 2S -0.01805 -0.00541 -0.00285 -0.00171 -0.00033 158 2PX 0.00280 0.02442 0.00802 0.03566 -0.00061 159 2PY -0.02602 0.00044 0.00382 0.00872 -0.00016 160 2PZ -0.03273 -0.04290 -0.00428 -0.05676 -0.00013 161 3S -0.03388 -0.01422 -0.00575 0.00324 -0.00062 162 3PX 0.00113 0.01910 0.00578 0.02593 -0.00047 163 3PY -0.01405 0.00227 0.00291 0.00484 -0.00011 164 3PZ -0.01984 -0.02851 -0.00186 -0.04246 -0.00002 165 4XX -0.00041 -0.00041 -0.00021 -0.00108 -0.00001 166 4YY 0.00104 -0.00066 -0.00018 -0.00099 -0.00005 167 4ZZ 0.00134 0.00157 0.00047 0.00144 0.00003 168 4XY -0.00005 -0.00015 -0.00043 -0.00101 0.00006 169 4XZ -0.00077 -0.00082 -0.00023 0.00033 -0.00002 170 4YZ 0.00127 0.00145 0.00003 0.00196 -0.00001 171 21 C 1S 0.00297 0.00284 0.00093 -0.00037 0.00001 172 2S -0.00066 -0.00682 -0.00123 -0.00308 -0.00034 173 2PX -0.00526 0.00522 -0.00091 0.00289 0.00018 174 2PY 0.01078 0.00341 0.00026 0.00004 0.00010 175 2PZ -0.01963 -0.01114 -0.00320 0.00089 -0.00053 176 3S 0.00395 -0.00872 -0.00081 -0.00455 -0.00061 177 3PX -0.01023 -0.00182 0.00186 0.00553 -0.00022 178 3PY 0.00371 0.00480 0.00140 0.00156 0.00047 179 3PZ -0.00914 -0.00979 -0.00192 -0.00777 -0.00044 180 4XX 0.00107 0.00009 0.00000 -0.00163 0.00006 181 4YY 0.00022 0.00084 0.00000 0.00060 -0.00004 182 4ZZ -0.00135 -0.00066 -0.00001 0.00101 -0.00002 183 4XY 0.00006 0.00072 0.00045 0.00086 -0.00003 184 4XZ 0.00065 -0.00012 0.00021 0.00062 -0.00005 185 4YZ -0.00117 -0.00116 -0.00021 -0.00209 0.00004 186 22 H 1S 0.00267 0.00121 -0.00063 -0.00535 0.00023 187 2S 0.00654 0.00199 -0.00197 -0.01259 0.00045 188 23 H 1S -0.01222 -0.00427 -0.00159 0.00624 -0.00017 189 2S -0.00759 0.00765 -0.00102 0.01763 0.00035 11 12 13 14 15 11 4YY 0.00146 12 4ZZ -0.00028 0.00089 13 4XY 0.00008 -0.00022 0.00056 14 4XZ 0.00007 -0.00062 0.00027 0.00141 15 4YZ -0.00019 -0.00002 0.00007 -0.00028 0.00099 16 2 C 1S -0.00275 -0.00164 0.00138 -0.00149 0.00550 17 2S 0.00435 0.00280 -0.00256 0.00301 -0.01060 18 2PX 0.00245 0.00161 0.00592 -0.00733 -0.00310 19 2PY 0.00707 -0.00547 0.00233 -0.00268 0.00776 20 2PZ 0.00694 -0.00663 -0.00307 0.00117 -0.00623 21 3S 0.00414 0.00381 -0.00149 0.00170 -0.00879 22 3PX 0.00037 0.00246 0.00331 -0.00418 -0.00267 23 3PY 0.00337 -0.00222 0.00026 -0.00107 0.00186 24 3PZ 0.00366 -0.00444 -0.00203 0.00289 -0.00333 25 4XX -0.00019 -0.00030 -0.00005 0.00031 0.00032 26 4YY 0.00078 -0.00048 0.00025 -0.00009 0.00011 27 4ZZ -0.00073 0.00053 -0.00001 -0.00057 0.00015 28 4XY 0.00036 0.00005 -0.00005 -0.00029 0.00007 29 4XZ -0.00014 -0.00016 0.00000 0.00066 -0.00017 30 4YZ 0.00027 -0.00005 0.00014 -0.00001 0.00020 31 3 C 1S 0.00066 -0.00058 -0.00064 -0.00052 -0.00119 32 2S -0.00181 0.00119 0.00118 0.00120 0.00265 33 2PX 0.00039 -0.00037 -0.00041 0.00342 0.00501 34 2PY -0.00041 0.00038 0.00041 0.00109 0.00152 35 2PZ -0.00413 0.00396 0.00458 0.00122 0.00518 36 3S -0.00118 -0.00001 0.00127 0.00089 0.00147 37 3PX 0.00055 -0.00109 -0.00109 0.00225 0.00202 38 3PY 0.00131 -0.00034 0.00003 0.00037 -0.00085 39 3PZ -0.00285 0.00265 0.00168 -0.00059 0.00129 40 4XX -0.00005 0.00012 -0.00023 -0.00020 0.00011 41 4YY 0.00010 -0.00015 -0.00008 -0.00013 -0.00022 42 4ZZ 0.00023 -0.00012 0.00028 0.00020 0.00004 43 4XY 0.00008 -0.00007 0.00014 0.00007 0.00010 44 4XZ 0.00009 0.00009 -0.00005 0.00001 0.00024 45 4YZ 0.00010 -0.00011 0.00008 0.00001 0.00022 46 4 C 1S -0.00582 0.00133 -0.00163 -0.00052 -0.00289 47 2S 0.00983 -0.00334 0.00311 0.00111 0.00558 48 2PX 0.00349 0.00002 -0.00948 -0.00463 0.00247 49 2PY 0.00285 -0.00488 0.00447 0.00168 0.00817 50 2PZ 0.00753 -0.00655 0.00254 -0.00063 -0.00651 51 3S 0.01029 -0.00333 0.00283 0.00118 0.00623 52 3PX 0.00189 0.00050 -0.00457 -0.00273 0.00108 53 3PY 0.00113 -0.00239 0.00237 0.00063 0.00440 54 3PZ 0.00448 -0.00346 0.00099 -0.00008 -0.00295 55 4XX -0.00007 0.00017 -0.00027 -0.00013 -0.00017 56 4YY 0.00012 -0.00013 -0.00005 -0.00008 -0.00017 57 4ZZ -0.00033 0.00009 0.00017 0.00010 0.00008 58 4XY -0.00009 -0.00045 0.00063 0.00070 -0.00020 59 4XZ -0.00048 0.00014 0.00008 0.00018 0.00040 60 4YZ -0.00030 0.00009 -0.00017 -0.00036 0.00059 61 5 H 1S -0.00877 -0.00472 0.00273 0.00995 0.00117 62 2S -0.00635 -0.00466 0.00231 0.01044 0.00081 63 6 H 1S -0.00762 0.00727 -0.00415 -0.01358 0.00521 64 2S -0.00575 0.00752 -0.00384 -0.01301 0.00474 65 7 H 1S 0.00380 0.00164 -0.00611 -0.00407 0.00102 66 2S 0.00076 0.00277 -0.00587 -0.00509 -0.00030 67 8 H 1S 0.00506 -0.00317 0.00405 0.00242 -0.00522 68 2S 0.00229 -0.00256 0.00319 0.00305 -0.00639 69 9 C 1S -0.00016 -0.00048 0.00006 0.00052 0.00002 70 2S -0.00017 0.00001 -0.00032 -0.00095 0.00040 71 2PX 0.00169 -0.00339 -0.00067 0.00426 0.00040 72 2PY 0.00013 0.00007 -0.00044 0.00124 -0.00037 73 2PZ -0.00208 0.00327 0.00128 -0.00512 -0.00036 74 3S -0.00126 0.00034 -0.00100 -0.00022 -0.00145 75 3PX 0.00152 -0.00269 -0.00012 0.00381 -0.00046 76 3PY 0.00072 -0.00021 -0.00040 0.00002 0.00098 77 3PZ -0.00099 0.00194 0.00059 -0.00343 -0.00028 78 4XX -0.00013 0.00031 0.00013 -0.00013 -0.00004 79 4YY 0.00007 -0.00011 -0.00009 0.00008 0.00009 80 4ZZ 0.00009 -0.00013 0.00007 0.00006 -0.00006 81 4XY -0.00007 0.00000 -0.00003 0.00003 0.00000 82 4XZ -0.00004 -0.00011 -0.00007 -0.00001 0.00012 83 4YZ 0.00008 0.00002 0.00006 -0.00006 0.00000 84 10 H 1S 0.00033 -0.00053 -0.00069 0.00094 0.00013 85 2S 0.00038 -0.00095 -0.00037 0.00125 -0.00003 86 11 C 1S -0.00004 -0.00013 0.00013 0.00016 -0.00031 87 2S 0.00006 -0.00016 -0.00008 -0.00027 0.00016 88 2PX 0.00129 -0.00081 0.00006 0.00145 -0.00040 89 2PY 0.00085 -0.00118 -0.00029 0.00045 0.00050 90 2PZ -0.00116 0.00037 -0.00029 -0.00166 0.00056 91 3S 0.00060 0.00031 -0.00012 -0.00138 0.00201 92 3PX 0.00094 0.00002 -0.00004 0.00013 0.00016 93 3PY 0.00107 -0.00058 0.00025 -0.00003 0.00040 94 3PZ -0.00021 -0.00014 -0.00054 -0.00067 0.00106 95 4XX 0.00003 0.00009 -0.00002 0.00002 0.00001 96 4YY 0.00003 -0.00008 -0.00001 0.00007 -0.00001 97 4ZZ -0.00007 0.00001 0.00004 -0.00003 -0.00003 98 4XY 0.00009 -0.00019 -0.00006 0.00021 0.00003 99 4XZ -0.00001 -0.00002 0.00002 0.00001 -0.00002 100 4YZ -0.00006 0.00015 0.00004 -0.00024 0.00002 101 12 H 1S -0.00006 0.00021 0.00011 0.00001 -0.00014 102 2S 0.00058 -0.00033 0.00009 0.00028 -0.00017 103 13 H 1S 0.00098 -0.00109 -0.00045 -0.00081 -0.00120 104 2S 0.00234 -0.00168 -0.00047 -0.00104 -0.00186 105 14 H 1S 0.00814 -0.00322 0.00142 -0.00167 -0.00046 106 2S 0.00662 -0.00418 0.00184 -0.00144 0.00306 107 15 C 1S -0.00018 0.00023 0.00001 0.00019 0.00006 108 2S 0.00060 -0.00071 -0.00008 -0.00053 -0.00033 109 2PX 0.00122 -0.00070 0.00060 0.00041 -0.00058 110 2PY 0.00079 -0.00120 0.00167 -0.00023 0.00215 111 2PZ -0.00092 -0.00024 -0.00062 -0.00058 -0.00011 112 3S -0.00072 -0.00063 -0.00032 -0.00018 0.00215 113 3PX 0.00029 -0.00056 0.00047 0.00150 0.00036 114 3PY 0.00082 -0.00146 0.00133 0.00045 0.00159 115 3PZ -0.00180 0.00087 -0.00068 -0.00053 0.00132 116 4XX -0.00007 0.00013 0.00002 0.00003 0.00007 117 4YY 0.00007 -0.00012 -0.00003 -0.00008 -0.00011 118 4ZZ -0.00011 0.00009 0.00004 0.00016 0.00010 119 4XY -0.00019 0.00030 0.00012 -0.00019 -0.00006 120 4XZ -0.00013 0.00013 0.00001 0.00015 0.00013 121 4YZ 0.00010 -0.00017 -0.00020 0.00028 -0.00005 122 16 H 1S -0.00054 0.00075 0.00002 0.00067 0.00057 123 2S -0.00172 0.00143 0.00011 0.00172 0.00141 124 17 C 1S 0.00082 -0.00059 0.00068 -0.00118 0.00022 125 2S -0.00192 0.00107 -0.00120 0.00265 -0.00018 126 2PX -0.00510 0.00868 0.00152 -0.00188 -0.00105 127 2PY -0.00022 -0.00020 -0.00069 0.00050 0.00044 128 2PZ -0.00105 -0.00095 -0.00520 0.00909 -0.00098 129 3S -0.00153 -0.00019 -0.00109 0.00175 -0.00226 130 3PX -0.00260 0.00444 0.00186 -0.00287 -0.00060 131 3PY -0.00109 -0.00056 -0.00015 0.00160 0.00173 132 3PZ 0.00082 -0.00315 -0.00219 0.00528 -0.00059 133 4XX -0.00013 0.00032 0.00014 -0.00026 -0.00005 134 4YY 0.00022 -0.00029 0.00012 -0.00018 0.00013 135 4ZZ 0.00020 -0.00016 -0.00020 0.00021 -0.00019 136 4XY 0.00008 -0.00004 0.00002 -0.00005 0.00017 137 4XZ 0.00001 0.00013 -0.00009 0.00017 -0.00024 138 4YZ 0.00017 -0.00012 0.00002 0.00010 0.00015 139 18 H 1S 0.00044 -0.00085 0.00041 -0.00141 -0.00026 140 2S 0.00118 -0.00077 0.00037 -0.00180 -0.00154 141 19 O 1S 0.00002 0.00015 -0.00020 -0.00018 0.00018 142 2S -0.00017 -0.00027 0.00048 0.00041 -0.00031 143 2PX 0.00065 0.00109 -0.00060 -0.00075 0.00089 144 2PY -0.00003 0.00118 -0.00042 -0.00077 0.00010 145 2PZ -0.00054 -0.00176 0.00048 0.00130 -0.00058 146 3S 0.00006 -0.00092 0.00094 0.00104 -0.00097 147 3PX 0.00029 0.00091 -0.00055 -0.00072 0.00076 148 3PY -0.00009 0.00081 -0.00026 -0.00054 -0.00011 149 3PZ -0.00031 -0.00125 0.00040 0.00108 -0.00041 150 4XX -0.00007 0.00001 -0.00001 -0.00002 0.00003 151 4YY -0.00002 0.00007 -0.00002 -0.00004 0.00002 152 4ZZ 0.00000 0.00004 0.00000 -0.00001 0.00000 153 4XY 0.00004 0.00006 -0.00004 -0.00002 0.00003 154 4XZ -0.00001 0.00002 0.00005 0.00000 -0.00003 155 4YZ -0.00006 -0.00005 0.00003 0.00001 -0.00001 156 20 O 1S -0.00001 0.00003 -0.00001 0.00025 -0.00012 157 2S 0.00010 -0.00013 -0.00001 -0.00065 0.00020 158 2PX 0.00018 0.00127 -0.00021 0.00119 -0.00032 159 2PY -0.00001 0.00031 0.00000 0.00063 0.00003 160 2PZ 0.00095 -0.00151 -0.00012 -0.00048 -0.00009 161 3S -0.00007 0.00044 0.00011 -0.00144 0.00098 162 3PX 0.00001 0.00107 -0.00012 0.00048 -0.00045 163 3PY -0.00006 0.00021 0.00003 0.00059 -0.00011 164 3PZ 0.00091 -0.00158 -0.00019 0.00025 -0.00018 165 4XX -0.00004 0.00004 0.00002 -0.00013 -0.00004 166 4YY 0.00006 -0.00001 -0.00005 -0.00006 -0.00003 167 4ZZ 0.00005 -0.00006 -0.00004 0.00022 -0.00003 168 4XY -0.00004 -0.00006 0.00002 -0.00003 0.00002 169 4XZ 0.00002 0.00001 -0.00004 -0.00009 0.00005 170 4YZ -0.00002 0.00004 0.00002 -0.00003 0.00002 171 21 C 1S -0.00011 -0.00012 0.00009 0.00038 -0.00006 172 2S 0.00015 0.00032 -0.00019 -0.00073 -0.00002 173 2PX -0.00014 -0.00038 0.00030 0.00054 0.00005 174 2PY 0.00011 -0.00018 0.00000 0.00015 -0.00013 175 2PZ 0.00053 0.00031 -0.00027 -0.00098 -0.00009 176 3S 0.00020 0.00050 -0.00012 -0.00083 -0.00006 177 3PX 0.00003 0.00035 -0.00001 -0.00044 -0.00003 178 3PY -0.00013 -0.00014 0.00008 0.00057 -0.00007 179 3PZ 0.00036 -0.00029 0.00005 -0.00028 -0.00018 180 4XX -0.00006 -0.00014 0.00004 0.00007 -0.00002 181 4YY 0.00002 -0.00001 0.00001 0.00003 -0.00002 182 4ZZ 0.00005 0.00012 -0.00005 -0.00008 0.00003 183 4XY -0.00002 0.00002 0.00001 0.00006 -0.00003 184 4XZ 0.00001 0.00006 -0.00001 -0.00005 0.00000 185 4YZ 0.00002 -0.00007 0.00000 0.00003 0.00002 186 22 H 1S -0.00019 -0.00058 0.00025 0.00047 -0.00001 187 2S -0.00018 -0.00129 0.00042 0.00117 -0.00007 188 23 H 1S 0.00016 0.00061 -0.00031 -0.00078 0.00006 189 2S -0.00010 0.00085 -0.00037 -0.00039 0.00027 16 17 18 19 20 16 2 C 1S 2.05586 17 2S -0.06192 0.32726 18 2PX 0.00265 -0.00615 0.36710 19 2PY -0.00182 -0.00511 0.01912 0.40454 20 2PZ 0.00316 -0.00207 0.05041 -0.00522 0.38623 21 3S -0.20049 0.29141 0.02154 0.01255 -0.03228 22 3PX -0.00920 0.02040 0.19311 -0.02192 -0.03175 23 3PY 0.00357 0.01082 0.00426 0.13464 0.00959 24 3PZ 0.00648 -0.00075 -0.04163 -0.00119 0.17345 25 4XX -0.01219 -0.01164 -0.01058 0.00167 -0.00015 26 4YY -0.01769 -0.00027 0.01079 0.01190 0.01120 27 4ZZ -0.01429 -0.00692 0.00491 -0.00832 -0.00746 28 4XY -0.00258 0.00522 0.00093 0.01018 -0.00020 29 4XZ -0.00319 0.00742 -0.00722 0.00027 -0.00403 30 4YZ -0.00052 0.00077 0.00037 0.01309 -0.00671 31 3 C 1S -0.00375 0.00598 -0.00094 -0.00858 -0.00135 32 2S 0.00578 -0.01490 0.00054 0.02205 0.00069 33 2PX 0.00652 -0.02109 -0.09222 0.03974 0.05272 34 2PY 0.00718 -0.01773 0.00016 0.02012 0.02087 35 2PZ 0.00088 -0.00402 0.04409 0.00649 -0.06379 36 3S 0.02551 -0.03425 0.03256 0.02219 0.03530 37 3PX 0.00554 -0.01437 -0.07856 0.03094 0.04747 38 3PY 0.00939 -0.00802 0.01806 -0.01780 0.02846 39 3PZ -0.00082 0.00469 0.04833 -0.00824 -0.05505 40 4XX -0.00052 0.00020 0.00064 0.00013 -0.00184 41 4YY -0.00012 -0.00027 0.00230 -0.00110 0.00112 42 4ZZ -0.00051 0.00058 -0.00251 0.00062 0.00036 43 4XY -0.00018 0.00014 -0.00034 -0.00014 -0.00069 44 4XZ 0.00002 0.00041 -0.00018 -0.00006 -0.00133 45 4YZ -0.00004 -0.00027 -0.00019 0.00066 -0.00105 46 4 C 1S -0.00191 0.00424 0.00043 -0.01048 0.00252 47 2S 0.00454 -0.01033 -0.00119 0.02449 -0.00832 48 2PX 0.00051 -0.00017 0.00873 0.00090 -0.00365 49 2PY 0.01128 -0.03084 0.00246 0.04723 -0.02136 50 2PZ -0.00074 0.00554 0.00247 -0.00157 0.01351 51 3S -0.00176 -0.00797 -0.01096 0.06309 0.00624 52 3PX 0.00143 0.00155 0.01141 -0.00038 -0.00534 53 3PY 0.00525 -0.01776 0.00107 0.05382 -0.01453 54 3PZ 0.00149 -0.00058 0.00273 0.01274 0.01882 55 4XX -0.00034 0.00076 0.00295 -0.00059 -0.00248 56 4YY -0.00128 0.00239 0.00203 -0.00590 0.00348 57 4ZZ 0.00086 -0.00224 -0.00437 0.00443 0.00063 58 4XY 0.00012 -0.00025 -0.00021 0.00038 -0.00036 59 4XZ 0.00044 -0.00108 0.00129 0.00200 -0.00385 60 4YZ 0.00105 -0.00242 -0.00033 0.00453 -0.00380 61 5 H 1S 0.00771 -0.01912 -0.02159 0.01381 -0.02388 62 2S 0.01245 -0.02374 -0.07134 0.03391 -0.02978 63 6 H 1S 0.00856 -0.02334 -0.00339 0.01477 -0.02134 64 2S 0.01429 -0.03186 0.00685 0.02895 -0.04839 65 7 H 1S -0.00290 0.00924 0.01363 -0.01200 -0.00219 66 2S -0.00535 0.01385 0.02709 -0.01994 -0.00762 67 8 H 1S -0.00408 0.01161 -0.01044 -0.01576 0.02718 68 2S -0.00512 0.01388 -0.01387 -0.03063 0.03490 69 9 C 1S -0.00304 0.00586 -0.00093 0.00374 -0.00187 70 2S 0.00396 -0.02094 -0.00538 -0.00072 0.00637 71 2PX -0.00052 0.00952 -0.06565 0.02025 0.04152 72 2PY 0.00438 -0.00851 -0.00640 -0.02141 0.00585 73 2PZ -0.00418 0.00093 0.07066 -0.01262 -0.05127 74 3S 0.02165 -0.01762 -0.00517 -0.04418 0.02274 75 3PX -0.00551 0.01290 -0.03147 0.01038 0.04025 76 3PY 0.00075 -0.00894 -0.01452 0.02268 0.00735 77 3PZ 0.00567 -0.00571 0.05252 -0.00335 -0.01996 78 4XX -0.00182 0.00321 0.00668 -0.00177 -0.00745 79 4YY 0.00069 -0.00277 -0.00375 0.00174 0.00363 80 4ZZ -0.00065 0.00121 0.00076 -0.00020 0.00116 81 4XY 0.00052 -0.00141 -0.00188 -0.00161 0.00153 82 4XZ 0.00123 -0.00298 -0.00522 0.00111 0.00195 83 4YZ -0.00083 0.00219 0.00271 0.00226 -0.00161 84 10 H 1S 0.00746 -0.01838 -0.02075 -0.00644 0.01899 85 2S 0.00759 -0.01433 -0.01794 -0.00707 0.02188 86 11 C 1S -0.00097 0.00198 0.00167 -0.00457 -0.00207 87 2S 0.00195 -0.00266 -0.00620 0.00858 0.00659 88 2PX -0.00714 0.02202 0.00286 -0.00380 -0.00518 89 2PY 0.00039 -0.00254 -0.01565 0.01690 0.01539 90 2PZ 0.00795 -0.02527 -0.01634 0.01133 0.01418 91 3S -0.00084 -0.01082 0.00210 0.04620 -0.00191 92 3PX -0.00665 0.01745 0.00730 0.00055 -0.01759 93 3PY -0.00224 0.00212 0.00133 0.01877 0.00276 94 3PZ 0.00515 -0.02333 -0.03554 0.02293 0.01748 95 4XX -0.00029 0.00036 0.00003 -0.00068 -0.00032 96 4YY 0.00006 -0.00010 -0.00140 0.00063 0.00095 97 4ZZ -0.00036 0.00059 0.00132 -0.00089 -0.00118 98 4XY 0.00006 0.00053 -0.00363 0.00171 0.00267 99 4XZ -0.00003 0.00026 -0.00058 0.00068 -0.00022 100 4YZ -0.00008 -0.00059 0.00294 0.00000 -0.00187 101 12 H 1S -0.00004 0.00193 0.00296 -0.00122 -0.00236 102 2S -0.00199 0.00335 -0.00898 0.00361 0.00191 103 13 H 1S -0.00130 0.00419 0.00525 -0.00680 -0.00134 104 2S -0.00098 0.00619 0.01627 -0.01827 0.00301 105 14 H 1S -0.05924 0.11206 0.09121 0.24153 0.06414 106 2S -0.01082 0.02266 0.05769 0.22579 0.05908 107 15 C 1S -0.00331 0.00797 -0.00884 -0.00752 -0.00809 108 2S 0.00819 -0.01856 0.02765 0.01519 0.02216 109 2PX 0.00419 -0.01323 0.00372 0.00524 0.02507 110 2PY 0.01065 -0.02972 0.02860 0.01980 0.01922 111 2PZ 0.00914 -0.02161 0.03130 0.00715 0.00834 112 3S -0.00233 -0.01519 -0.02062 0.07958 0.00177 113 3PX -0.00535 0.00258 -0.03984 0.01445 0.00520 114 3PY 0.01082 -0.02336 0.01503 0.03493 0.03029 115 3PZ -0.00406 -0.00184 -0.00944 0.01540 -0.02774 116 4XX -0.00056 0.00119 -0.00125 -0.00078 -0.00256 117 4YY 0.00033 -0.00069 0.00123 -0.00051 0.00035 118 4ZZ -0.00089 0.00198 -0.00366 -0.00065 -0.00217 119 4XY -0.00147 0.00312 0.00484 -0.00394 -0.00985 120 4XZ -0.00086 0.00184 -0.00361 -0.00065 -0.00322 121 4YZ -0.00096 0.00177 -0.01012 -0.00049 0.00098 122 16 H 1S -0.00760 0.01726 -0.02627 -0.00327 -0.02067 123 2S -0.01281 0.02594 -0.05761 -0.00880 -0.04301 124 17 C 1S 0.01993 -0.03763 0.05856 0.01157 0.05869 125 2S -0.03985 0.06859 -0.12051 -0.01837 -0.11778 126 2PX -0.06406 0.12859 0.02039 -0.06531 -0.27689 127 2PY -0.00866 0.02170 -0.05608 0.02831 -0.01905 128 2PZ -0.05623 0.11118 -0.29494 0.00139 -0.05503 129 3S 0.00878 0.01945 -0.06651 -0.06145 -0.07433 130 3PX -0.00783 0.03208 0.08055 -0.04096 -0.12042 131 3PY -0.00392 0.00007 -0.06260 0.03262 -0.01343 132 3PZ 0.00328 0.00937 -0.13320 0.01653 0.04346 133 4XX -0.00156 0.00273 0.00856 -0.00137 -0.00731 134 4YY 0.00363 -0.00766 0.00766 0.00517 0.00929 135 4ZZ -0.00188 0.00316 -0.00676 -0.00134 0.00841 136 4XY -0.00112 0.00172 0.00032 0.00833 -0.00285 137 4XZ -0.00460 0.00877 -0.00452 -0.00300 -0.00462 138 4YZ -0.00134 0.00210 -0.00290 0.00942 -0.00088 139 18 H 1S 0.01341 -0.02720 0.02901 -0.01140 0.03396 140 2S 0.01938 -0.03217 0.06303 -0.03515 0.07131 141 19 O 1S -0.00014 -0.00015 0.00047 0.00019 -0.00056 142 2S 0.00017 0.00032 -0.00024 -0.00032 -0.00072 143 2PX 0.00125 -0.01032 0.00442 0.00120 0.00253 144 2PY 0.00070 -0.00009 0.00552 -0.00910 -0.00606 145 2PZ -0.00078 0.00959 -0.01143 0.00571 0.00557 146 3S 0.00188 -0.00025 -0.00336 -0.00530 0.01100 147 3PX 0.00155 -0.01047 -0.00126 0.00266 0.00247 148 3PY 0.00084 -0.00058 0.00240 -0.00882 -0.00224 149 3PZ -0.00118 0.00935 -0.00777 0.00401 0.00152 150 4XX 0.00032 -0.00070 -0.00053 0.00022 -0.00007 151 4YY -0.00009 0.00008 0.00008 0.00013 -0.00053 152 4ZZ -0.00027 0.00076 0.00147 -0.00049 -0.00139 153 4XY -0.00009 -0.00008 0.00037 -0.00024 -0.00026 154 4XZ -0.00007 0.00012 0.00028 -0.00008 -0.00020 155 4YZ 0.00012 -0.00025 -0.00070 0.00032 0.00029 156 20 O 1S -0.00031 0.00178 0.00352 0.00016 0.00211 157 2S 0.00137 -0.00360 -0.00701 -0.00145 -0.00320 158 2PX -0.00741 0.00871 0.04013 -0.00310 -0.00336 159 2PY 0.00020 -0.00028 0.00157 -0.00449 -0.00339 160 2PZ 0.00795 -0.00672 -0.03983 0.00349 0.01954 161 3S -0.00330 -0.00532 -0.01649 0.00313 -0.02202 162 3PX -0.00372 0.00695 0.03535 -0.00365 -0.00293 163 3PY -0.00032 0.00084 0.00478 -0.00637 -0.00291 164 3PZ 0.00696 -0.00447 -0.03442 0.00291 0.02414 165 4XX 0.00028 -0.00034 0.00151 -0.00085 -0.00051 166 4YY 0.00026 0.00039 -0.00019 0.00034 0.00105 167 4ZZ 0.00012 0.00090 -0.00063 -0.00004 0.00104 168 4XY 0.00021 -0.00035 -0.00160 0.00039 -0.00003 169 4XZ 0.00021 -0.00087 -0.00169 0.00017 0.00004 170 4YZ -0.00046 0.00059 0.00160 0.00092 -0.00080 171 21 C 1S 0.00043 0.00040 -0.00174 0.00032 -0.00044 172 2S 0.00000 0.00000 0.00340 -0.00141 0.00153 173 2PX 0.00085 -0.00183 -0.00560 0.00113 -0.00024 174 2PY -0.00016 -0.00100 0.00275 0.00168 0.00380 175 2PZ -0.00116 0.00135 0.00212 -0.00044 0.00288 176 3S -0.00201 0.00062 0.01069 -0.00453 0.00204 177 3PX 0.00156 -0.00188 -0.00226 0.00122 0.00292 178 3PY 0.00016 -0.00170 0.00040 -0.00011 0.00202 179 3PZ -0.00018 0.00003 -0.00905 -0.00119 0.00735 180 4XX 0.00047 -0.00001 -0.00206 0.00018 0.00010 181 4YY -0.00009 0.00013 0.00096 0.00004 0.00024 182 4ZZ 0.00007 -0.00020 0.00074 -0.00030 -0.00015 183 4XY -0.00018 0.00047 0.00121 -0.00025 -0.00032 184 4XZ -0.00023 0.00027 0.00091 0.00003 -0.00020 185 4YZ 0.00051 -0.00075 -0.00220 0.00019 0.00080 186 22 H 1S 0.00128 -0.00061 -0.00880 0.00094 0.00049 187 2S 0.00118 0.00115 -0.01589 0.00120 0.00021 188 23 H 1S -0.00118 0.00033 0.00703 -0.00110 -0.00194 189 2S -0.00158 -0.00002 0.01513 0.00025 -0.00975 21 22 23 24 25 21 3S 0.31781 22 3PX 0.02140 0.12533 23 3PY 0.00075 -0.00419 0.05568 24 3PZ -0.03208 -0.04351 0.00714 0.09991 25 4XX -0.01065 -0.00725 0.00045 0.00177 0.00140 26 4YY 0.00164 0.00321 0.00424 0.00341 -0.00026 27 4ZZ -0.00535 0.00475 -0.00333 -0.00441 -0.00010 28 4XY 0.00578 0.00056 0.00344 -0.00015 -0.00030 29 4XZ 0.00555 -0.00233 -0.00004 0.00020 -0.00010 30 4YZ 0.00328 -0.00003 0.00326 -0.00254 0.00008 31 3 C 1S 0.02388 -0.00170 -0.00718 -0.00217 -0.00015 32 2S -0.02945 0.00059 0.00746 0.00024 -0.00045 33 2PX 0.01911 -0.09462 -0.01677 0.03791 0.00106 34 2PY -0.04954 0.00016 0.00357 0.01329 -0.00074 35 2PZ 0.01522 0.03207 -0.00565 -0.05883 -0.00066 36 3S -0.05529 0.01242 0.00949 0.01319 0.00090 37 3PX 0.00676 -0.07342 -0.00728 0.03717 0.00202 38 3PY -0.02143 0.00968 -0.00530 0.01328 -0.00032 39 3PZ 0.00724 0.04316 -0.00161 -0.04165 -0.00134 40 4XX 0.00087 0.00022 0.00055 -0.00215 0.00017 41 4YY -0.00076 0.00194 -0.00031 0.00126 -0.00003 42 4ZZ 0.00188 -0.00198 -0.00026 0.00081 -0.00012 43 4XY 0.00177 -0.00096 -0.00085 -0.00018 -0.00015 44 4XZ 0.00045 0.00001 0.00034 -0.00123 -0.00009 45 4YZ 0.00043 -0.00034 0.00058 -0.00140 0.00011 46 4 C 1S -0.00004 0.00285 -0.00367 0.00232 0.00017 47 2S -0.00455 -0.00345 0.01077 -0.00507 -0.00061 48 2PX -0.01155 0.00503 0.01426 -0.00470 0.00023 49 2PY -0.02148 -0.01527 0.01593 -0.02746 -0.00154 50 2PZ -0.01131 0.01588 0.01275 0.02919 0.00117 51 3S 0.00672 -0.01998 0.01971 -0.00048 -0.00049 52 3PX -0.00458 0.00793 0.00663 -0.00593 0.00019 53 3PY -0.01098 -0.00947 0.01683 -0.01426 -0.00084 54 3PZ -0.00959 0.00546 0.00959 0.02069 0.00114 55 4XX -0.00047 0.00319 0.00073 -0.00136 0.00008 56 4YY 0.00167 0.00118 -0.00142 0.00097 -0.00025 57 4ZZ -0.00093 -0.00382 -0.00001 0.00129 0.00019 58 4XY 0.00064 -0.00069 -0.00059 0.00047 0.00016 59 4XZ -0.00132 0.00102 0.00051 -0.00303 -0.00006 60 4YZ -0.00149 -0.00059 0.00166 -0.00298 -0.00003 61 5 H 1S -0.02902 -0.01713 -0.00313 -0.00251 0.00404 62 2S -0.04399 -0.03835 0.00702 0.01196 0.00603 63 6 H 1S -0.02065 0.00131 0.00330 -0.02765 -0.00233 64 2S -0.02230 0.00913 0.00704 -0.03833 -0.00092 65 7 H 1S -0.00205 0.01595 0.00712 -0.00163 -0.00055 66 2S -0.00479 0.03178 0.00746 -0.00522 -0.00227 67 8 H 1S 0.00732 0.00028 -0.00530 0.03200 0.00110 68 2S 0.00995 -0.00566 -0.01305 0.03517 0.00141 69 9 C 1S 0.00510 0.01268 0.00182 0.00293 -0.00186 70 2S 0.00108 -0.02429 -0.00552 -0.00431 0.00375 71 2PX 0.00442 -0.02411 0.01156 0.03792 -0.00496 72 2PY -0.02850 -0.00084 0.01647 -0.00114 0.00284 73 2PZ 0.03088 0.03231 -0.01119 -0.04934 0.00502 74 3S -0.00258 -0.02651 -0.01425 -0.00074 0.00548 75 3PX -0.00122 -0.01075 0.00731 0.03172 -0.00378 76 3PY -0.00688 -0.01441 0.00776 0.00339 0.00188 77 3PZ 0.00812 0.02075 -0.00513 -0.02839 0.00372 78 4XX 0.00855 0.00456 -0.00222 -0.00642 -0.00055 79 4YY -0.00369 -0.00416 0.00078 0.00204 0.00042 80 4ZZ -0.00420 0.00323 0.00193 0.00277 -0.00015 81 4XY 0.00002 -0.00221 -0.00233 0.00065 0.00031 82 4XZ -0.00238 -0.00355 0.00039 0.00167 0.00043 83 4YZ 0.00137 0.00342 0.00000 -0.00025 -0.00051 84 10 H 1S -0.02836 -0.02242 0.01096 0.00826 0.00341 85 2S -0.03493 -0.01302 0.01328 0.01388 0.00165 86 11 C 1S 0.00256 0.00255 -0.00015 -0.00146 -0.00014 87 2S -0.00660 -0.00596 -0.00031 0.00464 0.00029 88 2PX -0.00727 0.03007 0.01084 0.00731 -0.00673 89 2PY 0.00540 -0.01391 -0.01086 0.01824 -0.00258 90 2PZ 0.01001 -0.04896 -0.01689 -0.00596 0.00648 91 3S -0.00419 -0.00364 0.00386 -0.00285 0.00096 92 3PX 0.00214 0.02507 0.00941 -0.00226 -0.00434 93 3PY -0.00324 0.00502 0.00189 0.00907 -0.00250 94 3PZ 0.00953 -0.05254 -0.00852 0.00273 0.00577 95 4XX 0.00115 0.00003 -0.00047 -0.00082 0.00002 96 4YY 0.00023 -0.00111 0.00024 0.00088 -0.00003 97 4ZZ -0.00080 0.00127 0.00068 -0.00064 0.00008 98 4XY -0.00030 -0.00160 0.00084 0.00274 -0.00023 99 4XZ -0.00131 0.00043 0.00128 0.00008 -0.00004 100 4YZ 0.00224 0.00085 -0.00126 -0.00221 0.00027 101 12 H 1S -0.00408 0.00645 0.00643 -0.00110 0.00066 102 2S 0.00104 -0.00246 0.00742 0.00512 0.00013 103 13 H 1S 0.00898 0.00534 0.00335 0.00197 0.00026 104 2S 0.01297 0.01254 -0.00108 0.00300 -0.00003 105 14 H 1S 0.11701 0.02840 0.08419 0.01669 -0.00546 106 2S 0.03481 0.00423 0.07113 0.02094 -0.00186 107 15 C 1S 0.00442 -0.00349 0.00038 -0.00437 0.00001 108 2S -0.02217 0.01518 0.00532 0.01134 -0.00016 109 2PX -0.02825 0.00206 -0.01864 0.04092 -0.00501 110 2PY 0.00996 0.00173 -0.01722 0.00632 0.00119 111 2PZ -0.06724 0.03606 0.00809 0.00223 0.00417 112 3S 0.00236 -0.02268 0.01785 0.00503 0.00126 113 3PX 0.00844 -0.02849 -0.01044 0.02304 -0.00260 114 3PY -0.00995 -0.00487 0.00203 0.01261 0.00082 115 3PZ -0.00858 0.00147 0.00673 -0.01936 0.00312 116 4XX 0.00296 -0.00125 -0.00099 -0.00125 -0.00016 117 4YY -0.00284 0.00173 0.00010 0.00100 0.00009 118 4ZZ 0.00283 -0.00200 0.00033 -0.00165 0.00005 119 4XY 0.00426 0.00542 -0.00143 -0.00548 -0.00038 120 4XZ 0.00320 -0.00210 -0.00046 -0.00166 -0.00006 121 4YZ 0.00312 -0.00662 -0.00087 0.00226 0.00039 122 16 H 1S 0.04459 -0.02245 0.00304 -0.01828 -0.00027 123 2S 0.05485 -0.03834 -0.00244 -0.02591 0.00013 124 17 C 1S -0.01166 0.01096 0.00359 0.00933 -0.00141 125 2S 0.04151 -0.03365 -0.01191 -0.02396 0.00237 126 2PX 0.14455 0.07435 -0.02722 -0.12866 -0.01217 127 2PY -0.01484 -0.02753 0.03093 -0.00643 0.00171 128 2PZ 0.09996 -0.15767 0.00520 0.01560 0.00881 129 3S -0.03571 0.00587 -0.01381 -0.00056 0.00240 130 3PX 0.02869 0.08221 -0.01292 -0.06137 -0.00878 131 3PY -0.00618 -0.03980 0.01125 0.00116 0.00229 132 3PZ -0.01047 -0.08351 0.01178 0.04370 0.00714 133 4XX 0.00489 0.00569 -0.00025 -0.00584 -0.00034 134 4YY -0.00888 0.00263 0.00170 0.00390 0.00006 135 4ZZ 0.00189 -0.00491 0.00042 0.00506 0.00001 136 4XY 0.00320 0.00007 0.00296 -0.00197 0.00008 137 4XZ 0.00737 -0.00068 -0.00052 -0.00139 -0.00017 138 4YZ 0.00535 -0.00303 0.00204 0.00034 -0.00009 139 18 H 1S -0.06135 0.01794 0.00518 0.01442 0.00094 140 2S -0.06652 0.03298 0.00109 0.02484 -0.00034 141 19 O 1S 0.00196 0.00093 -0.00024 -0.00123 0.00006 142 2S -0.00538 -0.00158 0.00176 0.00023 -0.00003 143 2PX 0.01837 -0.00604 -0.01817 -0.00850 0.00306 144 2PY -0.02056 0.00878 0.00274 -0.01140 0.00109 145 2PZ -0.02528 0.00184 0.01408 0.02114 -0.00347 146 3S -0.01123 -0.00297 -0.00234 0.01319 -0.00096 147 3PX 0.01419 -0.01062 -0.01372 -0.00761 0.00315 148 3PY -0.01612 0.00555 0.00060 -0.00559 0.00086 149 3PZ -0.01840 0.00483 0.01170 0.01443 -0.00297 150 4XX -0.00034 -0.00101 -0.00006 -0.00018 0.00027 151 4YY -0.00026 0.00022 0.00026 -0.00097 0.00002 152 4ZZ 0.00085 0.00168 0.00009 -0.00091 -0.00017 153 4XY 0.00081 0.00034 -0.00036 -0.00044 0.00006 154 4XZ 0.00010 0.00044 -0.00010 -0.00015 -0.00002 155 4YZ -0.00089 -0.00089 0.00057 0.00040 0.00008 156 20 O 1S 0.00048 -0.00315 0.00609 -0.00200 0.00008 157 2S 0.00631 0.00505 -0.01418 0.00160 0.00013 158 2PX 0.06964 0.00061 -0.02914 -0.03504 -0.00451 159 2PY -0.01200 0.00841 -0.02672 0.00221 -0.00030 160 2PZ -0.12175 0.01159 0.03075 0.06225 0.00301 161 3S -0.00374 0.01164 -0.02031 0.00330 -0.00140 162 3PX 0.05481 0.00157 -0.02291 -0.02902 -0.00240 163 3PY -0.00550 0.00710 -0.01846 -0.00058 -0.00040 164 3PZ -0.08806 0.00448 0.02278 0.05064 0.00211 165 4XX -0.00155 0.00069 0.00028 -0.00024 0.00036 166 4YY 0.00065 -0.00077 0.00180 0.00000 0.00009 167 4ZZ 0.00366 -0.00135 -0.00070 -0.00068 -0.00020 168 4XY -0.00179 -0.00060 0.00094 0.00104 0.00016 169 4XZ 0.00033 -0.00134 -0.00017 0.00001 0.00010 170 4YZ 0.00441 -0.00016 -0.00038 -0.00203 -0.00019 171 21 C 1S -0.00663 -0.00033 0.00157 0.00144 0.00021 172 2S 0.00550 -0.00029 0.00271 -0.00298 0.00004 173 2PX -0.01172 0.00244 -0.00458 0.00980 0.00037 174 2PY 0.00994 -0.00377 0.00891 -0.00254 -0.00017 175 2PZ 0.01942 -0.00361 -0.00869 -0.00249 -0.00079 176 3S 0.00341 0.00393 0.00368 -0.00386 0.00004 177 3PX 0.00323 -0.00259 -0.00617 0.00186 0.00021 178 3PY 0.00092 -0.00356 0.00158 -0.00147 0.00032 179 3PZ -0.00693 -0.00346 0.00065 0.00930 -0.00023 180 4XX -0.00473 0.00022 0.00194 0.00223 0.00008 181 4YY 0.00225 0.00001 -0.00058 -0.00051 -0.00017 182 4ZZ 0.00263 -0.00044 -0.00160 -0.00161 0.00009 183 4XY 0.00019 0.00056 -0.00087 -0.00053 -0.00017 184 4XZ 0.00168 -0.00003 -0.00025 -0.00128 -0.00009 185 4YZ -0.00563 -0.00004 0.00102 0.00254 0.00027 186 22 H 1S -0.02087 0.00291 0.00595 0.01182 0.00030 187 2S -0.03428 0.00481 0.01140 0.01949 -0.00015 188 23 H 1S 0.02410 -0.00298 -0.00999 -0.01074 -0.00023 189 2S 0.03911 -0.00295 -0.01654 -0.02239 -0.00007 26 27 28 29 30 26 4YY 0.00144 27 4ZZ -0.00044 0.00128 28 4XY 0.00045 -0.00032 0.00075 29 4XZ -0.00027 -0.00012 0.00001 0.00077 30 4YZ 0.00025 -0.00035 0.00059 0.00006 0.00096 31 3 C 1S -0.00047 -0.00035 0.00028 0.00001 0.00005 32 2S 0.00019 0.00038 -0.00058 0.00035 -0.00025 33 2PX 0.00056 -0.00173 -0.00010 0.00111 0.00248 34 2PY 0.00060 -0.00019 -0.00117 -0.00010 -0.00054 35 2PZ -0.00125 0.00160 0.00136 0.00070 0.00065 36 3S 0.00135 0.00009 -0.00143 -0.00071 -0.00086 37 3PX 0.00015 -0.00206 0.00007 0.00058 0.00200 38 3PY 0.00059 -0.00023 -0.00107 -0.00069 -0.00102 39 3PZ -0.00114 0.00209 0.00137 0.00044 0.00070 40 4XX -0.00011 -0.00001 -0.00007 -0.00013 -0.00006 41 4YY 0.00021 -0.00003 0.00030 0.00001 0.00025 42 4ZZ 0.00000 0.00002 -0.00010 0.00007 -0.00008 43 4XY 0.00015 -0.00002 0.00000 0.00002 0.00003 44 4XZ -0.00002 0.00001 -0.00006 -0.00001 -0.00010 45 4YZ 0.00026 -0.00027 0.00012 -0.00006 -0.00001 46 4 C 1S -0.00181 0.00096 -0.00023 0.00028 0.00016 47 2S 0.00372 -0.00217 0.00050 -0.00061 0.00013 48 2PX 0.00124 -0.00033 0.00034 -0.00126 0.00024 49 2PY 0.01065 -0.00635 0.00138 -0.00158 -0.00092 50 2PZ 0.00209 -0.00161 0.00050 -0.00056 0.00019 51 3S 0.00462 -0.00357 0.00056 -0.00104 0.00076 52 3PX 0.00039 -0.00010 0.00042 -0.00100 0.00040 53 3PY 0.00556 -0.00317 0.00148 -0.00061 0.00074 54 3PZ 0.00168 -0.00171 0.00077 -0.00041 0.00098 55 4XX -0.00030 0.00020 -0.00002 0.00005 0.00005 56 4YY 0.00027 -0.00005 -0.00007 -0.00006 -0.00036 57 4ZZ -0.00018 0.00006 -0.00001 0.00005 0.00020 58 4XY 0.00010 -0.00020 -0.00017 0.00025 0.00002 59 4XZ 0.00005 0.00002 0.00002 0.00014 0.00001 60 4YZ 0.00020 0.00009 0.00018 -0.00007 0.00004 61 5 H 1S -0.00280 0.00144 -0.00424 0.00652 -0.00087 62 2S -0.00380 -0.00071 -0.00279 0.00623 0.00126 63 6 H 1S -0.00269 0.00850 0.00244 -0.00362 -0.00221 64 2S -0.00320 0.00718 0.00257 -0.00431 0.00029 65 7 H 1S -0.00148 0.00187 0.00032 -0.00081 -0.00001 66 2S -0.00162 0.00333 0.00102 -0.00050 -0.00066 67 8 H 1S -0.00162 -0.00001 -0.00087 0.00071 0.00012 68 2S -0.00240 0.00011 -0.00168 0.00094 -0.00027 69 9 C 1S 0.00039 -0.00033 0.00022 0.00123 0.00002 70 2S -0.00199 -0.00045 -0.00072 -0.00335 0.00024 71 2PX 0.00247 -0.00098 0.00214 0.00702 -0.00146 72 2PY -0.00168 0.00086 0.00143 -0.00246 -0.00253 73 2PZ -0.00170 -0.00072 -0.00187 -0.00390 0.00190 74 3S -0.00366 -0.00076 -0.00240 -0.00416 -0.00160 75 3PX 0.00240 -0.00075 0.00127 0.00435 -0.00117 76 3PY 0.00024 -0.00099 0.00126 -0.00119 0.00087 77 3PZ -0.00070 -0.00072 -0.00128 -0.00359 0.00111 78 4XX -0.00002 0.00026 0.00002 0.00023 0.00008 79 4YY -0.00002 -0.00013 -0.00003 -0.00027 0.00001 80 4ZZ 0.00018 0.00002 0.00010 0.00019 -0.00010 81 4XY -0.00007 -0.00016 -0.00020 -0.00007 0.00002 82 4XZ -0.00011 -0.00016 -0.00002 0.00000 -0.00002 83 4YZ 0.00021 0.00008 0.00014 0.00027 0.00010 84 10 H 1S -0.00158 0.00013 0.00045 -0.00298 -0.00142 85 2S -0.00059 0.00049 0.00021 -0.00140 -0.00194 86 11 C 1S -0.00027 0.00013 0.00022 0.00009 -0.00044 87 2S 0.00046 -0.00043 -0.00044 0.00006 0.00069 88 2PX 0.00134 0.00211 0.00239 0.00414 -0.00159 89 2PY 0.00075 -0.00017 -0.00037 0.00123 0.00095 90 2PZ -0.00148 -0.00252 -0.00254 -0.00370 0.00203 91 3S 0.00167 -0.00146 0.00065 -0.00060 0.00259 92 3PX 0.00081 0.00147 0.00184 0.00225 -0.00060 93 3PY 0.00143 0.00039 0.00092 0.00095 0.00082 94 3PZ -0.00090 -0.00280 -0.00149 -0.00263 0.00196 95 4XX -0.00006 -0.00001 0.00001 -0.00001 -0.00001 96 4YY 0.00000 -0.00001 0.00004 0.00002 -0.00002 97 4ZZ 0.00001 0.00002 0.00000 -0.00002 -0.00004 98 4XY 0.00016 -0.00006 0.00007 0.00031 -0.00003 99 4XZ 0.00004 0.00004 0.00009 0.00008 -0.00002 100 4YZ -0.00008 -0.00010 -0.00015 -0.00021 0.00015 101 12 H 1S 0.00023 -0.00008 0.00009 -0.00011 -0.00011 102 2S 0.00041 -0.00018 0.00036 0.00028 -0.00003 103 13 H 1S 0.00104 -0.00051 0.00098 -0.00019 0.00047 104 2S 0.00197 -0.00114 0.00177 -0.00051 0.00098 105 14 H 1S 0.01219 -0.00802 0.00914 0.00069 0.00802 106 2S 0.01136 -0.00706 0.00795 -0.00057 0.00812 107 15 C 1S -0.00062 0.00022 -0.00150 -0.00004 -0.00154 108 2S 0.00190 -0.00018 0.00306 0.00006 0.00321 109 2PX 0.00198 0.00305 0.00158 0.00208 0.00303 110 2PY 0.00348 -0.00057 0.00702 0.00131 0.00730 111 2PZ 0.00080 -0.00206 0.00303 -0.00009 0.00241 112 3S 0.00156 -0.00157 0.00454 0.00067 0.00586 113 3PX 0.00025 0.00110 0.00055 0.00205 0.00178 114 3PY 0.00299 -0.00134 0.00249 0.00003 0.00282 115 3PZ -0.00094 -0.00142 0.00147 0.00006 0.00145 116 4XX -0.00013 0.00011 -0.00015 -0.00002 -0.00005 117 4YY 0.00002 0.00012 0.00005 0.00017 0.00000 118 4ZZ -0.00017 -0.00011 -0.00011 0.00001 -0.00019 119 4XY -0.00020 0.00039 0.00021 0.00014 0.00016 120 4XZ -0.00017 -0.00003 -0.00001 0.00009 0.00003 121 4YZ -0.00017 -0.00035 0.00016 0.00019 0.00024 122 16 H 1S -0.00148 -0.00035 -0.00138 -0.00033 -0.00134 123 2S -0.00293 -0.00049 -0.00198 0.00051 -0.00163 124 17 C 1S 0.00367 -0.00149 -0.00046 -0.00497 -0.00093 125 2S -0.00752 0.00224 0.00122 0.00950 0.00215 126 2PX -0.00753 0.00837 0.00149 0.00435 0.00258 127 2PY -0.00424 0.00155 -0.00922 0.00159 -0.00936 128 2PZ -0.00794 -0.01091 0.00184 0.00550 0.00297 129 3S -0.00691 0.00418 -0.00067 0.00711 -0.00059 130 3PX -0.00202 0.00729 0.00024 0.00108 -0.00010 131 3PY -0.00214 -0.00032 -0.00302 0.00171 -0.00204 132 3PZ -0.00189 -0.00680 -0.00035 0.00124 0.00039 133 4XX -0.00002 0.00018 -0.00002 -0.00028 0.00004 134 4YY 0.00057 0.00002 0.00008 -0.00021 0.00006 135 4ZZ 0.00005 -0.00030 -0.00015 0.00003 -0.00036 136 4XY 0.00025 -0.00034 0.00051 -0.00002 0.00052 137 4XZ -0.00031 -0.00003 -0.00002 0.00040 -0.00010 138 4YZ 0.00034 -0.00040 0.00059 0.00003 0.00074 139 18 H 1S -0.00114 0.00411 -0.00585 0.00138 -0.00661 140 2S 0.00042 0.00343 -0.00621 -0.00113 -0.00776 141 19 O 1S -0.00003 -0.00010 -0.00010 0.00000 0.00007 142 2S -0.00007 0.00022 0.00024 -0.00009 -0.00011 143 2PX -0.00125 -0.00200 -0.00157 -0.00191 0.00096 144 2PY -0.00065 0.00042 0.00023 -0.00078 -0.00030 145 2PZ 0.00173 0.00178 0.00123 0.00214 -0.00059 146 3S 0.00011 0.00057 0.00005 0.00010 -0.00042 147 3PX -0.00117 -0.00179 -0.00134 -0.00178 0.00086 148 3PY -0.00058 0.00034 0.00005 -0.00063 -0.00032 149 3PZ 0.00130 0.00141 0.00112 0.00186 -0.00057 150 4XX -0.00005 -0.00009 -0.00007 -0.00011 0.00003 151 4YY -0.00003 0.00001 0.00002 0.00000 0.00001 152 4ZZ 0.00002 0.00008 0.00006 0.00007 -0.00005 153 4XY -0.00006 -0.00003 -0.00001 -0.00006 0.00000 154 4XZ 0.00001 0.00001 0.00002 0.00001 0.00000 155 4YZ 0.00002 0.00000 0.00001 -0.00004 0.00001 156 20 O 1S 0.00023 0.00018 0.00005 -0.00015 -0.00001 157 2S -0.00060 -0.00047 -0.00007 0.00036 -0.00003 158 2PX 0.00092 0.00112 -0.00055 -0.00034 0.00044 159 2PY -0.00008 -0.00002 -0.00030 0.00033 0.00002 160 2PZ 0.00003 -0.00007 0.00044 -0.00174 -0.00043 161 3S -0.00069 0.00066 0.00021 0.00113 0.00048 162 3PX 0.00045 0.00037 -0.00062 -0.00065 0.00041 163 3PY -0.00005 0.00011 -0.00038 0.00023 -0.00009 164 3PZ 0.00025 -0.00044 0.00040 -0.00075 -0.00059 165 4XX -0.00010 -0.00008 -0.00007 -0.00025 0.00002 166 4YY 0.00002 -0.00007 0.00004 -0.00010 -0.00001 167 4ZZ 0.00003 -0.00003 0.00004 0.00018 -0.00006 168 4XY -0.00002 -0.00006 -0.00003 0.00006 0.00003 169 4XZ -0.00007 -0.00003 0.00002 -0.00004 0.00000 170 4YZ 0.00006 0.00000 0.00001 0.00011 0.00007 171 21 C 1S 0.00010 0.00012 -0.00003 0.00018 0.00007 172 2S -0.00008 0.00007 0.00023 -0.00069 -0.00011 173 2PX -0.00009 -0.00039 -0.00035 0.00027 0.00006 174 2PY 0.00001 0.00009 -0.00001 -0.00056 -0.00002 175 2PZ 0.00029 -0.00005 0.00029 -0.00006 0.00003 176 3S 0.00017 0.00018 0.00032 -0.00103 -0.00023 177 3PX -0.00025 -0.00025 -0.00017 -0.00035 0.00021 178 3PY -0.00017 0.00003 -0.00018 -0.00031 -0.00003 179 3PZ 0.00030 -0.00007 0.00032 -0.00001 -0.00025 180 4XX 0.00002 0.00002 0.00004 0.00011 -0.00005 181 4YY 0.00004 0.00003 -0.00002 -0.00001 0.00001 182 4ZZ -0.00006 -0.00008 -0.00004 -0.00006 0.00003 183 4XY 0.00006 0.00009 0.00003 0.00003 -0.00001 184 4XZ 0.00002 0.00002 0.00003 0.00000 0.00002 185 4YZ -0.00005 -0.00006 -0.00003 -0.00010 0.00000 186 22 H 1S -0.00001 -0.00002 0.00006 0.00035 -0.00019 187 2S 0.00029 0.00020 0.00028 0.00118 -0.00044 188 23 H 1S -0.00011 -0.00014 -0.00001 -0.00017 0.00017 189 2S -0.00044 -0.00026 -0.00055 0.00001 0.00051 31 32 33 34 35 31 3 C 1S 2.05419 32 2S -0.06273 0.32632 33 2PX 0.00291 -0.00068 0.35669 34 2PY -0.00170 0.00670 -0.01179 0.42239 35 2PZ 0.00288 0.00189 0.03412 -0.00219 0.38503 36 3S -0.17808 0.26967 -0.01297 0.00365 -0.02384 37 3PX -0.00476 0.00613 0.20484 0.00657 -0.04797 38 3PY 0.00055 -0.01955 -0.01013 0.13668 -0.02046 39 3PZ 0.00000 -0.00219 -0.05863 -0.00441 0.16386 40 4XX -0.01192 -0.01309 -0.00308 0.00211 0.00597 41 4YY -0.01942 0.00212 -0.00653 -0.01244 -0.01191 42 4ZZ -0.01473 -0.00726 0.01042 0.00185 0.00557 43 4XY -0.00006 -0.00027 0.00880 -0.00864 -0.00144 44 4XZ -0.00293 0.00630 0.00161 0.00192 0.00562 45 4YZ -0.00122 0.00213 -0.00206 -0.01498 0.00462 46 4 C 1S 0.01282 -0.02421 -0.03593 -0.00858 -0.05430 47 2S -0.02327 0.04011 0.07260 0.01365 0.10922 48 2PX 0.03543 -0.07429 -0.04760 -0.00932 -0.15506 49 2PY 0.00092 -0.00078 0.00782 0.01024 -0.01152 50 2PZ 0.06251 -0.13305 -0.15874 -0.02318 -0.22286 51 3S -0.00077 0.02248 0.11912 0.05166 0.11252 52 3PX 0.00744 -0.02608 -0.02896 -0.00182 -0.07023 53 3PY -0.00044 0.00766 0.00429 0.01745 0.00455 54 3PZ 0.01593 -0.04392 -0.06726 -0.00461 -0.11254 55 4XX 0.00022 -0.00113 -0.00930 0.00040 0.00171 56 4YY 0.00257 -0.00542 -0.00453 -0.00290 -0.00797 57 4ZZ -0.00453 0.00814 0.01028 0.00107 -0.00026 58 4XY -0.00045 0.00063 0.00126 -0.00552 0.00050 59 4XZ -0.00507 0.00981 -0.00087 0.00076 0.01007 60 4YZ -0.00087 0.00137 0.00045 -0.00955 0.00138 61 5 H 1S -0.00567 0.01419 0.01905 0.00515 0.01806 62 2S -0.00742 0.01797 0.03276 0.01280 0.02782 63 6 H 1S -0.00151 0.00617 -0.00675 -0.00035 0.01645 64 2S -0.00249 0.00663 -0.01087 0.00434 0.02526 65 7 H 1S 0.00791 -0.02005 -0.02393 0.00910 -0.02005 66 2S 0.01317 -0.02383 -0.08288 0.01090 -0.01573 67 8 H 1S 0.00814 -0.02214 -0.01038 0.00781 -0.02598 68 2S 0.01167 -0.02676 -0.00688 0.01283 -0.05973 69 9 C 1S -0.00008 0.00077 -0.00177 0.00149 0.00282 70 2S 0.00099 0.00072 0.00924 -0.00018 -0.00690 71 2PX -0.00342 0.01163 0.00832 0.00555 0.00052 72 2PY -0.00089 -0.00148 0.01169 0.00473 -0.00583 73 2PZ 0.00277 -0.01124 -0.00799 -0.00326 0.00116 74 3S -0.00457 -0.00584 -0.02528 -0.01454 -0.00220 75 3PX -0.00287 0.00909 0.00248 0.01042 -0.00211 76 3PY 0.00395 -0.00151 0.03288 0.00218 -0.00763 77 3PZ -0.00031 -0.00878 -0.02203 -0.00070 0.00189 78 4XX 0.00003 -0.00013 -0.00216 0.00013 0.00166 79 4YY -0.00005 0.00023 0.00319 0.00068 -0.00204 80 4ZZ 0.00015 0.00038 -0.00258 0.00037 0.00158 81 4XY 0.00001 -0.00060 0.00265 0.00015 -0.00153 82 4XZ -0.00010 0.00002 0.00231 0.00058 -0.00134 83 4YZ 0.00017 0.00014 -0.00374 -0.00050 0.00241 84 10 H 1S -0.00096 0.00106 0.01795 0.00390 -0.01162 85 2S -0.00318 0.00374 0.00768 0.00900 -0.01114 86 11 C 1S -0.00204 0.00412 0.00490 0.00062 -0.00505 87 2S 0.00218 -0.01014 -0.01834 -0.00403 0.01111 88 2PX -0.00245 0.01392 -0.04066 -0.00378 0.01917 89 2PY -0.00165 0.01133 -0.00219 -0.00175 -0.00073 90 2PZ -0.00325 0.00409 0.06941 0.00765 -0.04718 91 3S 0.01419 -0.01100 0.00579 0.00887 0.02695 92 3PX -0.00183 0.00733 -0.02684 -0.01138 0.01809 93 3PY -0.00178 0.00525 0.01174 0.00337 -0.01180 94 3PZ 0.00341 -0.00120 0.08716 0.00272 -0.04922 95 4XX -0.00090 0.00116 0.00448 0.00081 -0.00274 96 4YY -0.00038 0.00034 -0.00098 -0.00077 0.00029 97 4ZZ -0.00006 -0.00075 -0.00319 -0.00055 0.00206 98 4XY -0.00022 0.00049 0.00025 -0.00008 0.00045 99 4XZ 0.00058 -0.00110 -0.00213 -0.00059 0.00100 100 4YZ 0.00040 -0.00118 -0.00113 -0.00035 0.00069 101 12 H 1S 0.00267 -0.01208 -0.01196 -0.00386 0.00844 102 2S 0.00408 -0.00956 0.01860 -0.01127 -0.01913 103 13 H 1S -0.05940 0.11211 -0.04075 -0.24693 -0.08939 104 2S -0.01300 0.02562 -0.05137 -0.22196 -0.09019 105 14 H 1S -0.00160 0.00425 0.00940 0.00350 0.00063 106 2S -0.00200 0.00669 0.03777 0.00535 -0.00080 107 15 C 1S 0.02017 -0.03906 0.03471 -0.06767 0.03616 108 2S -0.04024 0.06910 -0.07601 0.13465 -0.07413 109 2PX -0.03686 0.07339 0.14381 0.12244 -0.17129 110 2PY 0.06702 -0.13498 0.11922 -0.18524 0.11856 111 2PZ -0.03982 0.07482 -0.19268 0.11095 0.04217 112 3S 0.00222 0.02688 -0.00043 0.11147 -0.02605 113 3PX -0.00308 0.01907 0.14512 0.03410 -0.08162 114 3PY 0.00882 -0.02442 0.05928 -0.04310 0.04054 115 3PZ 0.00024 0.01336 -0.08237 0.01017 0.06931 116 4XX 0.00136 -0.00289 0.00975 -0.00150 0.00080 117 4YY -0.00251 0.00355 -0.00516 -0.00940 -0.00529 118 4ZZ 0.00143 -0.00304 0.00093 -0.00131 0.01080 119 4XY 0.00358 -0.00688 -0.00558 -0.00692 0.00759 120 4XZ -0.00108 0.00214 0.00338 0.00503 0.00359 121 4YZ 0.00398 -0.00794 0.00783 -0.00753 -0.00369 122 16 H 1S 0.01369 -0.02756 0.02510 -0.02195 0.03039 123 2S 0.01874 -0.03132 0.06494 -0.03994 0.06816 124 17 C 1S -0.00335 0.00777 -0.00235 0.01361 -0.00190 125 2S 0.00850 -0.01868 0.01213 -0.03558 0.00758 126 2PX -0.00211 0.00904 -0.01761 0.00695 0.01960 127 2PY -0.01483 0.03775 -0.01602 0.04788 -0.01021 128 2PZ 0.00112 -0.00381 0.02138 0.00036 -0.01013 129 3S -0.00155 -0.01526 -0.07031 -0.05005 -0.03187 130 3PX -0.00758 0.01427 -0.04364 0.02967 0.01325 131 3PY -0.00301 0.01523 0.04351 0.02874 0.00766 132 3PZ -0.00716 0.00692 0.00421 0.03220 -0.02955 133 4XX 0.00052 -0.00100 -0.00535 -0.00254 0.00456 134 4YY -0.00191 0.00385 -0.00204 0.00886 -0.00388 135 4ZZ 0.00050 -0.00069 0.00556 -0.00120 -0.00283 136 4XY 0.00068 -0.00150 -0.00463 -0.00294 0.00528 137 4XZ 0.00047 -0.00091 -0.00111 -0.00161 0.00100 138 4YZ 0.00086 -0.00179 0.00818 -0.00261 -0.00238 139 18 H 1S -0.00763 0.01712 -0.01911 0.02519 -0.01074 140 2S -0.01281 0.02594 -0.04152 0.05640 -0.02162 141 19 O 1S 0.00042 -0.00070 -0.00056 -0.00056 0.00117 142 2S 0.00055 0.00017 0.00155 0.00059 -0.00164 143 2PX -0.00230 0.00313 0.03698 0.00131 -0.01478 144 2PY -0.00093 -0.00194 0.00962 -0.00058 -0.00814 145 2PZ 0.00234 -0.00294 -0.04027 -0.00495 0.02500 146 3S -0.00765 0.00639 0.00248 0.00579 -0.01071 147 3PX 0.00113 0.00079 0.03393 0.00233 -0.01332 148 3PY -0.00125 -0.00150 0.00454 0.00144 -0.00649 149 3PZ 0.00214 -0.00158 -0.03526 -0.00484 0.02509 150 4XX 0.00050 -0.00062 0.00110 -0.00006 -0.00026 151 4YY 0.00068 -0.00009 0.00015 -0.00015 0.00006 152 4ZZ 0.00094 -0.00047 -0.00242 -0.00023 0.00176 153 4XY 0.00001 0.00026 0.00136 -0.00005 -0.00025 154 4XZ 0.00001 -0.00017 -0.00042 -0.00016 0.00042 155 4YZ 0.00010 -0.00027 -0.00012 -0.00019 0.00038 156 20 O 1S -0.00031 -0.00034 0.00020 -0.00010 -0.00055 157 2S 0.00009 0.00034 -0.00221 0.00046 0.00024 158 2PX 0.00098 -0.00444 -0.00613 -0.00403 0.00202 159 2PY 0.00025 -0.00059 -0.00171 -0.00158 -0.00031 160 2PZ -0.00051 0.00514 0.00194 0.00073 -0.00486 161 3S 0.00372 0.00198 0.00578 -0.00143 0.00631 162 3PX -0.00013 -0.00471 -0.01089 -0.00302 0.00098 163 3PY -0.00031 -0.00093 -0.00301 -0.00231 -0.00059 164 3PZ -0.00113 0.00488 0.00172 0.00174 -0.00506 165 4XX 0.00000 -0.00042 -0.00072 -0.00005 -0.00043 166 4YY -0.00029 -0.00018 -0.00040 0.00022 -0.00055 167 4ZZ -0.00042 0.00016 0.00003 0.00015 -0.00035 168 4XY 0.00002 0.00021 0.00056 0.00006 -0.00009 169 4XZ 0.00004 0.00011 0.00094 0.00003 -0.00050 170 4YZ 0.00006 -0.00007 -0.00058 -0.00010 0.00053 171 21 C 1S -0.00002 0.00044 -0.00012 0.00043 -0.00056 172 2S 0.00014 -0.00138 0.00089 -0.00079 0.00063 173 2PX 0.00029 0.00101 -0.00140 0.00134 -0.00206 174 2PY 0.00009 0.00008 0.00139 0.00144 -0.00396 175 2PZ -0.00063 0.00226 0.00384 0.00035 -0.00250 176 3S 0.00006 -0.00248 -0.00025 -0.00301 0.00363 177 3PX -0.00023 0.00147 0.00771 0.00118 -0.00363 178 3PY -0.00006 0.00068 0.00733 0.00063 -0.00387 179 3PZ -0.00029 0.00154 0.00101 -0.00028 -0.00047 180 4XX 0.00015 -0.00005 -0.00152 0.00004 0.00034 181 4YY 0.00007 -0.00015 -0.00065 -0.00025 0.00031 182 4ZZ -0.00024 0.00022 0.00235 0.00010 -0.00117 183 4XY 0.00011 -0.00029 -0.00138 -0.00025 0.00061 184 4XZ -0.00007 -0.00001 0.00036 -0.00016 -0.00017 185 4YZ -0.00016 0.00023 0.00135 0.00005 -0.00067 186 22 H 1S 0.00042 0.00020 -0.00575 0.00054 0.00174 187 2S 0.00044 0.00111 -0.01318 0.00052 0.00467 188 23 H 1S -0.00057 0.00052 0.00625 0.00014 -0.00219 189 2S -0.00052 -0.00016 0.00903 0.00151 -0.00741 36 37 38 39 40 36 3S 0.25371 37 3PX 0.00245 0.13436 38 3PY -0.00765 0.00002 0.05420 39 3PZ -0.01200 -0.06459 -0.00933 0.09116 40 4XX -0.01037 -0.00324 0.00116 0.00342 0.00116 41 4YY 0.00449 -0.00180 -0.00327 -0.00287 -0.00036 42 4ZZ -0.00692 0.00497 0.00067 -0.00051 0.00023 43 4XY -0.00013 0.00484 -0.00282 -0.00256 -0.00029 44 4XZ 0.00381 -0.00035 0.00007 0.00210 0.00007 45 4YZ 0.00238 -0.00252 -0.00519 0.00213 -0.00005 46 4 C 1S 0.00341 -0.00576 -0.00212 -0.00441 -0.00040 47 2S 0.01175 0.01828 0.00809 0.02255 0.00026 48 2PX -0.05220 -0.01684 0.01504 -0.03950 0.00929 49 2PY 0.00069 -0.00101 -0.00368 -0.02112 -0.00132 50 2PZ -0.09678 -0.05059 0.01723 -0.07744 -0.00205 51 3S -0.00592 0.04535 0.01946 0.01075 0.00147 52 3PX -0.01371 -0.01176 0.01012 -0.01538 0.00429 53 3PY 0.00342 -0.00023 -0.00405 -0.00558 -0.00080 54 3PZ -0.02404 -0.01656 0.01226 -0.04069 -0.00171 55 4XX -0.00073 -0.00600 0.00047 0.00364 0.00046 56 4YY -0.00400 -0.00194 0.00015 -0.00290 0.00004 57 4ZZ 0.00675 0.00718 -0.00102 -0.00268 -0.00062 58 4XY 0.00098 0.00123 -0.00213 -0.00109 -0.00052 59 4XZ 0.00794 -0.00238 -0.00143 0.00513 -0.00008 60 4YZ 0.00079 -0.00067 -0.00425 0.00119 0.00016 61 5 H 1S 0.01602 0.01418 -0.00940 0.00895 -0.00072 62 2S 0.01531 0.02327 -0.00730 0.00890 -0.00126 63 6 H 1S -0.00691 -0.00516 -0.01505 0.01476 0.00151 64 2S -0.00371 -0.00918 -0.01079 0.02085 0.00245 65 7 H 1S -0.02215 -0.02000 0.01357 0.00884 0.00649 66 2S -0.02764 -0.05500 0.00588 0.02508 0.00596 67 8 H 1S -0.02120 0.00726 0.01313 -0.02194 -0.00415 68 2S -0.01858 0.01646 0.01343 -0.03550 -0.00439 69 9 C 1S 0.00240 -0.00339 0.00166 0.00283 -0.00007 70 2S -0.00723 0.01061 -0.00501 -0.00818 0.00048 71 2PX -0.00868 -0.00151 -0.00488 0.00512 -0.00302 72 2PY 0.01764 0.01324 0.00953 -0.00188 -0.00070 73 2PZ 0.00949 0.00133 0.00562 -0.00205 0.00280 74 3S -0.00682 -0.00598 -0.00619 -0.00237 0.00187 75 3PX 0.00073 -0.00242 0.00106 0.00169 -0.00225 76 3PY 0.00481 0.02404 0.00250 -0.00969 -0.00017 77 3PZ 0.01147 -0.00826 0.00692 0.00067 0.00247 78 4XX -0.00023 -0.00182 0.00009 0.00184 0.00005 79 4YY 0.00111 0.00294 0.00037 -0.00224 -0.00001 80 4ZZ 0.00034 -0.00259 0.00036 0.00175 -0.00009 81 4XY 0.00008 0.00229 0.00004 -0.00189 0.00011 82 4XZ -0.00003 0.00207 -0.00019 -0.00135 -0.00001 83 4YZ -0.00071 -0.00352 -0.00035 0.00236 -0.00001 84 10 H 1S 0.00797 0.01778 0.00327 -0.00996 -0.00045 85 2S 0.01125 0.00846 0.00552 -0.00759 -0.00087 86 11 C 1S 0.00026 0.00443 -0.00079 -0.00349 -0.00096 87 2S 0.00138 -0.01317 0.00117 0.00739 0.00136 88 2PX -0.00147 -0.03885 0.00241 0.02668 -0.00282 89 2PY -0.02196 -0.00783 -0.01189 -0.00082 -0.00084 90 2PZ 0.00736 0.06143 -0.00237 -0.04942 0.00030 91 3S 0.00045 -0.00177 0.00436 0.01009 0.00243 92 3PX -0.00532 -0.02773 -0.00297 0.02161 -0.00112 93 3PY -0.00303 0.00395 -0.00030 -0.00521 -0.00143 94 3PZ 0.00483 0.07061 -0.00090 -0.04999 -0.00001 95 4XX 0.00264 0.00335 0.00178 -0.00193 -0.00016 96 4YY -0.00135 -0.00049 -0.00129 0.00024 -0.00004 97 4ZZ -0.00040 -0.00232 -0.00059 0.00153 0.00013 98 4XY -0.00074 -0.00051 -0.00077 0.00046 -0.00006 99 4XZ 0.00036 -0.00146 0.00023 0.00107 0.00000 100 4YZ -0.00003 -0.00057 0.00057 0.00028 0.00025 101 12 H 1S 0.00611 -0.00784 0.00404 0.00807 0.00128 102 2S 0.00158 0.01395 0.00083 -0.01039 -0.00036 103 13 H 1S 0.10560 -0.01326 -0.08162 -0.02806 -0.00720 104 2S 0.03394 -0.02055 -0.06515 -0.02441 -0.00413 105 14 H 1S 0.00766 0.00718 -0.00687 -0.00154 -0.00043 106 2S 0.01171 0.02616 -0.00663 -0.00810 -0.00115 107 15 C 1S -0.00966 0.00619 -0.01297 0.00411 0.00100 108 2S 0.04403 -0.01942 0.04142 -0.00794 -0.00260 109 2PX 0.07979 0.11552 0.04650 -0.09484 -0.01187 110 2PY -0.11219 0.04867 -0.05380 0.04719 0.00141 111 2PZ 0.09923 -0.10662 0.03929 0.06235 -0.00055 112 3S -0.00654 0.01972 0.02172 -0.00235 -0.00061 113 3PX 0.01217 0.09958 0.00916 -0.06252 -0.00631 114 3PY -0.01622 0.02926 -0.01340 0.00926 -0.00059 115 3PZ 0.01755 -0.05393 -0.00210 0.04833 0.00246 116 4XX -0.00333 0.00509 -0.00072 -0.00173 0.00007 117 4YY 0.00560 -0.00244 -0.00240 -0.00104 -0.00038 118 4ZZ -0.00496 -0.00143 -0.00143 0.00395 0.00045 119 4XY -0.00736 -0.00541 -0.00232 0.00584 0.00029 120 4XZ -0.00118 0.00170 0.00053 0.00091 0.00009 121 4YZ -0.00750 0.00579 -0.00216 -0.00304 0.00011 122 16 H 1S -0.06013 0.00816 -0.01620 0.00450 0.00392 123 2S -0.06342 0.02408 -0.02553 0.01106 0.00399 124 17 C 1S 0.00378 -0.00201 0.00365 -0.00378 0.00066 125 2S -0.01894 0.00686 -0.01460 0.00696 -0.00119 126 2PX -0.04093 -0.02829 -0.01459 0.03387 -0.00148 127 2PY 0.04468 -0.01866 0.01186 -0.03109 0.00292 128 2PZ -0.03910 0.03763 -0.01898 -0.01669 0.00223 129 3S 0.00317 -0.03931 -0.00722 0.00775 -0.00174 130 3PX -0.00450 -0.04111 0.00552 0.02863 -0.00142 131 3PY 0.01101 0.02444 0.00197 -0.01702 0.00063 132 3PZ 0.00482 0.02203 0.00746 -0.02369 0.00062 133 4XX -0.00174 -0.00452 -0.00109 0.00351 0.00029 134 4YY 0.00552 -0.00022 0.00358 -0.00130 -0.00024 135 4ZZ -0.00124 0.00372 -0.00035 -0.00340 -0.00002 136 4XY -0.00269 -0.00303 -0.00196 0.00391 0.00025 137 4XZ -0.00189 -0.00112 -0.00070 0.00056 0.00007 138 4YZ -0.00396 0.00597 -0.00195 -0.00172 -0.00014 139 18 H 1S 0.04534 -0.01962 0.01859 -0.01554 0.00020 140 2S 0.05374 -0.03059 0.03231 -0.01644 0.00024 141 19 O 1S 0.00164 -0.00272 0.00199 0.00113 0.00042 142 2S 0.00313 0.00741 -0.00094 -0.00142 -0.00106 143 2PX 0.01697 0.02680 0.02067 -0.01519 0.00097 144 2PY 0.03724 0.00377 0.02562 -0.00373 -0.00031 145 2PZ -0.02431 -0.03589 -0.02679 0.02142 -0.00045 146 3S -0.00252 0.01017 -0.00559 -0.00743 -0.00233 147 3PX 0.01278 0.02620 0.01525 -0.01514 0.00096 148 3PY 0.02431 0.00193 0.01721 -0.00312 -0.00026 149 3PZ -0.01848 -0.03137 -0.02000 0.02031 -0.00031 150 4XX -0.00011 0.00108 -0.00031 -0.00069 0.00013 151 4YY 0.00176 -0.00017 0.00136 0.00012 -0.00002 152 4ZZ -0.00053 -0.00202 -0.00007 0.00172 0.00006 153 4XY 0.00055 0.00085 0.00075 -0.00020 0.00003 154 4XZ 0.00052 -0.00018 0.00029 0.00030 -0.00005 155 4YZ -0.00041 -0.00003 -0.00090 -0.00001 0.00000 156 20 O 1S 0.00335 0.00161 0.00264 0.00008 -0.00015 157 2S -0.00885 -0.00420 -0.00630 -0.00045 0.00044 158 2PX -0.00191 -0.00033 -0.00159 -0.00142 0.00141 159 2PY 0.00655 -0.00438 0.00143 -0.00242 0.00032 160 2PZ 0.00568 -0.00568 0.00295 -0.00296 -0.00124 161 3S -0.01759 -0.00493 -0.01189 0.00179 0.00006 162 3PX 0.00014 -0.00277 -0.00039 -0.00067 0.00145 163 3PY 0.00525 -0.00413 0.00155 -0.00134 0.00029 164 3PZ 0.00452 -0.00376 0.00252 -0.00282 -0.00112 165 4XX 0.00034 -0.00010 0.00020 -0.00031 0.00010 166 4YY 0.00044 0.00024 0.00044 -0.00013 0.00002 167 4ZZ 0.00000 0.00027 0.00007 -0.00002 -0.00004 168 4XY -0.00012 0.00025 -0.00005 -0.00008 -0.00004 169 4XZ -0.00057 0.00072 -0.00029 -0.00044 -0.00002 170 4YZ -0.00063 -0.00035 -0.00029 0.00042 0.00003 171 21 C 1S -0.00129 0.00000 -0.00110 -0.00052 0.00004 172 2S 0.00514 0.00125 0.00300 0.00110 -0.00001 173 2PX -0.01101 -0.00155 -0.00685 -0.00380 0.00011 174 2PY -0.00777 0.00394 -0.00351 -0.00323 0.00016 175 2PZ -0.00084 0.00491 -0.00142 -0.00101 -0.00040 176 3S 0.00580 -0.00067 0.00351 0.00287 0.00016 177 3PX -0.00216 0.00624 -0.00134 -0.00556 -0.00009 178 3PY 0.00175 0.00658 0.00090 -0.00407 -0.00013 179 3PZ -0.00224 0.00063 -0.00304 -0.00096 -0.00071 180 4XX -0.00081 -0.00139 -0.00089 0.00047 -0.00006 181 4YY -0.00133 -0.00036 -0.00086 0.00016 0.00006 182 4ZZ 0.00206 0.00194 0.00171 -0.00093 -0.00001 183 4XY 0.00018 -0.00104 -0.00024 0.00057 0.00001 184 4XZ 0.00095 0.00028 0.00063 -0.00006 -0.00003 185 4YZ 0.00094 0.00073 0.00063 -0.00067 -0.00005 186 22 H 1S -0.00643 -0.00586 -0.00493 0.00112 -0.00017 187 2S -0.01012 -0.01285 -0.00814 0.00517 -0.00054 188 23 H 1S 0.00642 0.00657 0.00414 -0.00099 0.00001 189 2S 0.00776 0.01030 0.00700 -0.00416 0.00062 41 42 43 44 45 41 4YY 0.00155 42 4ZZ -0.00058 0.00124 43 4XY 0.00021 0.00024 0.00059 44 4XZ -0.00038 0.00009 -0.00013 0.00053 45 4YZ 0.00049 -0.00032 0.00037 -0.00003 0.00105 46 4 C 1S 0.00305 -0.00471 -0.00037 -0.00408 -0.00017 47 2S -0.00618 0.00816 0.00086 0.00745 0.00074 48 2PX 0.00528 -0.00955 -0.00282 0.00241 -0.00009 49 2PY 0.00219 -0.00139 0.00580 -0.00074 0.01023 50 2PZ 0.00905 0.00164 -0.00067 -0.00819 -0.00241 51 3S -0.00980 0.01023 0.00098 0.00792 -0.00107 52 3PX 0.00280 -0.00505 -0.00174 0.00143 -0.00006 53 3PY 0.00041 -0.00071 0.00246 -0.00045 0.00441 54 3PZ 0.00506 -0.00014 -0.00047 -0.00366 -0.00115 55 4XX 0.00002 -0.00041 -0.00049 0.00015 -0.00019 56 4YY 0.00044 -0.00015 0.00016 -0.00024 0.00026 57 4ZZ -0.00012 0.00028 0.00024 -0.00009 -0.00021 58 4XY 0.00015 0.00041 0.00035 -0.00033 0.00023 59 4XZ -0.00011 -0.00041 -0.00004 0.00032 0.00040 60 4YZ 0.00035 -0.00039 0.00024 0.00010 0.00066 61 5 H 1S -0.00100 0.00061 -0.00038 -0.00059 -0.00160 62 2S -0.00172 0.00150 -0.00076 -0.00038 -0.00203 63 6 H 1S -0.00026 -0.00124 -0.00109 0.00019 -0.00069 64 2S -0.00073 -0.00197 -0.00172 0.00063 -0.00104 65 7 H 1S -0.00057 -0.00298 -0.00402 0.00480 -0.00284 66 2S 0.00103 -0.00528 -0.00466 0.00265 -0.00204 67 8 H 1S -0.00091 0.00792 -0.00046 -0.00206 -0.00506 68 2S 0.00023 0.00579 -0.00005 -0.00380 -0.00521 69 9 C 1S 0.00006 0.00026 0.00001 0.00006 -0.00007 70 2S 0.00015 -0.00010 -0.00006 -0.00018 0.00028 71 2PX 0.00058 0.00221 0.00039 0.00110 -0.00059 72 2PY -0.00060 0.00016 -0.00043 -0.00006 -0.00005 73 2PZ -0.00088 -0.00200 -0.00028 -0.00105 0.00049 74 3S 0.00023 -0.00166 -0.00134 -0.00038 0.00106 75 3PX 0.00046 0.00124 0.00024 0.00048 -0.00053 76 3PY -0.00021 0.00034 0.00036 -0.00014 -0.00007 77 3PZ -0.00040 -0.00215 -0.00087 -0.00079 0.00067 78 4XX -0.00004 -0.00007 0.00003 -0.00001 -0.00005 79 4YY -0.00003 -0.00001 0.00001 -0.00004 0.00001 80 4ZZ 0.00005 0.00006 -0.00004 0.00007 0.00000 81 4XY -0.00007 -0.00004 0.00005 -0.00011 0.00000 82 4XZ -0.00005 0.00005 0.00000 -0.00006 -0.00001 83 4YZ 0.00007 0.00000 -0.00003 0.00006 0.00001 84 10 H 1S -0.00026 0.00024 -0.00019 -0.00008 0.00006 85 2S -0.00033 0.00042 -0.00016 0.00002 -0.00014 86 11 C 1S -0.00002 -0.00003 0.00012 0.00034 -0.00028 87 2S -0.00069 -0.00066 -0.00028 -0.00102 0.00040 88 2PX 0.00218 0.00099 -0.00065 0.00284 -0.00010 89 2PY 0.00157 0.00083 0.00028 0.00112 -0.00011 90 2PZ -0.00044 -0.00034 0.00129 -0.00097 -0.00041 91 3S -0.00157 -0.00076 -0.00031 -0.00054 0.00046 92 3PX 0.00132 0.00049 -0.00025 0.00183 0.00038 93 3PY 0.00096 0.00103 0.00074 0.00033 -0.00068 94 3PZ -0.00087 0.00066 0.00177 -0.00123 -0.00055 95 4XX 0.00002 0.00007 0.00006 0.00007 -0.00010 96 4YY 0.00007 0.00002 0.00000 0.00000 0.00005 97 4ZZ -0.00004 -0.00008 -0.00006 -0.00004 0.00009 98 4XY -0.00002 0.00009 0.00003 -0.00002 -0.00001 99 4XZ -0.00003 0.00000 -0.00004 -0.00008 0.00002 100 4YZ -0.00006 -0.00012 -0.00005 -0.00009 0.00005 101 12 H 1S -0.00116 -0.00046 -0.00020 -0.00140 0.00023 102 2S -0.00033 0.00086 0.00098 -0.00119 -0.00025 103 13 H 1S 0.01325 -0.00659 0.00482 -0.00081 0.00982 104 2S 0.01300 -0.00561 0.00434 -0.00256 0.00896 105 14 H 1S 0.00114 -0.00015 0.00032 -0.00038 0.00088 106 2S 0.00205 -0.00025 0.00113 -0.00076 0.00163 107 15 C 1S -0.00196 0.00124 0.00352 -0.00168 0.00410 108 2S 0.00344 -0.00330 -0.00694 0.00274 -0.00795 109 2PX 0.00577 0.00011 0.00494 -0.00398 -0.00705 110 2PY 0.00849 0.00178 0.00569 -0.00428 0.00708 111 2PZ 0.00656 -0.01363 -0.00706 -0.00238 0.00301 112 3S 0.00001 -0.00014 -0.00504 0.00209 -0.00718 113 3PX 0.00075 0.00401 0.00488 -0.00184 -0.00379 114 3PY 0.00225 0.00098 0.00220 -0.00124 0.00224 115 3PZ 0.00098 -0.00554 -0.00299 -0.00037 0.00352 116 4XX -0.00040 0.00047 0.00035 0.00002 -0.00008 117 4YY 0.00094 -0.00059 0.00018 -0.00030 0.00051 118 4ZZ -0.00073 0.00046 -0.00008 0.00029 0.00010 119 4XY 0.00020 0.00003 0.00001 -0.00005 0.00021 120 4XZ -0.00050 0.00035 -0.00017 0.00039 -0.00034 121 4YZ 0.00027 0.00020 0.00025 -0.00023 0.00013 122 16 H 1S -0.00643 0.00638 -0.00131 0.00460 -0.00277 123 2S -0.00815 0.00736 0.00071 0.00412 -0.00074 124 17 C 1S -0.00215 0.00092 -0.00017 0.00091 -0.00043 125 2S 0.00468 -0.00156 0.00066 -0.00164 0.00110 126 2PX -0.00221 0.00298 0.00223 0.00184 -0.00321 127 2PY -0.01206 0.00384 -0.00048 0.00312 -0.00100 128 2PZ -0.00279 -0.00030 -0.00189 0.00047 0.00168 129 3S 0.00774 -0.00409 -0.00081 -0.00268 0.00115 130 3PX -0.00068 0.00104 0.00022 0.00114 -0.00299 131 3PY -0.00552 0.00279 0.00051 0.00113 -0.00089 132 3PZ -0.00134 -0.00065 -0.00206 -0.00023 -0.00016 133 4XX -0.00022 -0.00001 -0.00003 0.00012 0.00011 134 4YY 0.00023 -0.00026 -0.00024 -0.00004 -0.00030 135 4ZZ -0.00033 0.00037 0.00013 0.00007 -0.00004 136 4XY 0.00013 -0.00016 -0.00021 0.00007 0.00021 137 4XZ -0.00008 0.00008 0.00000 0.00008 0.00003 138 4YZ 0.00019 0.00027 0.00018 -0.00003 -0.00013 139 18 H 1S -0.00259 0.00013 -0.00025 0.00028 -0.00047 140 2S -0.00343 -0.00023 -0.00127 0.00071 -0.00152 141 19 O 1S -0.00003 -0.00012 -0.00011 0.00009 0.00004 142 2S -0.00020 0.00004 0.00026 -0.00014 -0.00001 143 2PX -0.00007 -0.00014 -0.00025 0.00091 -0.00009 144 2PY 0.00009 -0.00020 -0.00033 0.00060 -0.00035 145 2PZ -0.00007 0.00049 0.00041 -0.00133 0.00025 146 3S 0.00038 0.00076 0.00063 -0.00037 -0.00050 147 3PX -0.00037 -0.00022 -0.00016 0.00053 -0.00005 148 3PY 0.00006 -0.00010 -0.00028 0.00026 -0.00034 149 3PZ -0.00007 0.00034 0.00014 -0.00070 0.00034 150 4XX -0.00010 -0.00006 0.00001 -0.00008 0.00003 151 4YY 0.00001 -0.00001 -0.00003 0.00004 0.00000 152 4ZZ -0.00002 -0.00003 -0.00005 0.00002 0.00003 153 4XY 0.00000 0.00000 -0.00002 0.00007 -0.00001 154 4XZ -0.00001 0.00002 0.00001 -0.00005 0.00001 155 4YZ -0.00004 0.00001 0.00004 -0.00010 0.00003 156 20 O 1S -0.00009 -0.00013 -0.00007 0.00000 -0.00003 157 2S 0.00018 0.00019 0.00006 -0.00006 0.00012 158 2PX -0.00025 -0.00152 0.00001 -0.00058 0.00026 159 2PY 0.00024 -0.00032 0.00018 -0.00002 -0.00004 160 2PZ 0.00101 0.00128 -0.00002 0.00083 -0.00005 161 3S 0.00017 0.00106 0.00069 0.00016 -0.00017 162 3PX -0.00020 -0.00152 -0.00024 -0.00056 0.00032 163 3PY 0.00020 -0.00032 0.00010 -0.00001 0.00002 164 3PZ 0.00080 0.00099 -0.00007 0.00067 -0.00006 165 4XX 0.00000 -0.00009 -0.00004 -0.00003 0.00004 166 4YY -0.00001 -0.00004 -0.00005 -0.00002 0.00003 167 4ZZ 0.00000 -0.00001 -0.00001 0.00001 -0.00001 168 4XY 0.00001 0.00006 0.00001 0.00002 -0.00001 169 4XZ 0.00000 0.00004 0.00002 0.00001 0.00000 170 4YZ -0.00001 -0.00004 0.00000 -0.00001 0.00000 171 21 C 1S 0.00007 0.00000 0.00001 0.00006 -0.00006 172 2S -0.00019 0.00003 -0.00003 -0.00018 0.00010 173 2PX 0.00017 -0.00004 0.00013 -0.00001 -0.00007 174 2PY 0.00004 -0.00017 -0.00012 -0.00004 0.00003 175 2PZ 0.00024 0.00033 0.00026 0.00012 0.00014 176 3S -0.00011 -0.00012 0.00001 -0.00022 0.00032 177 3PX -0.00007 0.00013 0.00017 -0.00010 -0.00019 178 3PY -0.00002 0.00002 0.00005 0.00000 -0.00010 179 3PZ 0.00019 0.00057 0.00034 -0.00010 0.00016 180 4XX 0.00002 0.00004 0.00000 -0.00002 -0.00001 181 4YY 0.00000 -0.00003 0.00001 -0.00004 0.00003 182 4ZZ 0.00000 -0.00001 -0.00001 0.00007 -0.00002 183 4XY -0.00001 -0.00005 0.00001 -0.00004 0.00000 184 4XZ 0.00000 -0.00001 0.00001 0.00001 0.00000 185 4YZ 0.00002 0.00006 0.00001 0.00004 -0.00001 186 22 H 1S 0.00008 0.00015 0.00002 -0.00007 -0.00005 187 2S 0.00031 0.00040 0.00005 0.00007 -0.00002 188 23 H 1S -0.00005 -0.00003 0.00004 0.00009 0.00002 189 2S -0.00012 -0.00055 -0.00018 0.00029 -0.00019 46 47 48 49 50 46 4 C 1S 2.05093 47 2S -0.05257 0.30446 48 2PX -0.00164 0.00192 0.40545 49 2PY 0.00234 0.00026 -0.00754 0.38805 50 2PZ -0.00100 0.00119 -0.00741 -0.00386 0.38973 51 3S -0.18996 0.28181 -0.00458 0.01154 -0.03143 52 3PX -0.00327 0.00653 0.19503 -0.01315 -0.00592 53 3PY 0.00100 -0.00780 -0.01699 0.18010 -0.01183 54 3PZ -0.00013 0.00715 0.00620 -0.00830 0.17614 55 4XX -0.01721 -0.00132 0.01009 -0.01181 -0.00100 56 4YY -0.01620 -0.00372 0.00473 0.00954 0.00837 57 4ZZ -0.01596 -0.00393 -0.01334 -0.00300 -0.00410 58 4XY 0.00071 -0.00124 -0.01679 0.00520 0.00792 59 4XZ 0.00119 -0.00268 -0.00149 0.00712 -0.01547 60 4YZ 0.00118 -0.00223 0.00781 0.01009 -0.00678 61 5 H 1S 0.00822 -0.02014 -0.02700 -0.02259 -0.01117 62 2S 0.00973 -0.01939 -0.04982 -0.04461 -0.02009 63 6 H 1S 0.00779 -0.02006 0.01454 -0.02288 -0.02541 64 2S 0.00936 -0.02039 0.03032 -0.04739 -0.04157 65 7 H 1S -0.05153 0.09936 0.23346 -0.12574 -0.02739 66 2S -0.00350 0.01714 0.19551 -0.10177 -0.02364 67 8 H 1S -0.05154 0.10000 -0.14236 -0.12502 0.18450 68 2S -0.00721 0.02215 -0.13615 -0.10816 0.16684 69 9 C 1S -0.00075 0.00261 0.00103 0.00232 -0.00185 70 2S 0.00164 -0.00248 -0.00326 -0.00192 0.00313 71 2PX -0.00431 0.01119 -0.00450 0.01252 -0.00839 72 2PY -0.00103 0.00242 0.00224 -0.00034 -0.00254 73 2PZ 0.00422 -0.00920 0.00362 -0.00961 0.00693 74 3S 0.00118 -0.01797 0.00003 -0.02292 0.01050 75 3PX -0.00293 0.00452 -0.00795 0.01242 -0.00219 76 3PY 0.00028 0.00747 0.00530 0.00394 -0.00576 77 3PZ 0.00245 -0.00930 0.00736 -0.00638 0.00985 78 4XX 0.00012 -0.00007 0.00018 -0.00035 -0.00032 79 4YY -0.00009 -0.00007 -0.00039 0.00058 0.00040 80 4ZZ -0.00022 0.00101 0.00054 0.00070 -0.00051 81 4XY 0.00018 -0.00050 -0.00038 -0.00001 0.00044 82 4XZ 0.00003 -0.00017 -0.00075 0.00011 0.00040 83 4YZ -0.00006 0.00038 0.00044 0.00007 -0.00027 84 10 H 1S -0.00056 0.00041 -0.00098 0.00093 0.00033 85 2S -0.00143 -0.00011 -0.00387 0.00669 0.00244 86 11 C 1S -0.00129 0.00070 0.00054 -0.00056 -0.00081 87 2S 0.00143 -0.00528 -0.00510 0.00046 0.00744 88 2PX -0.00518 0.01109 0.01170 0.00187 -0.01023 89 2PY -0.00214 0.00488 0.00294 0.00149 -0.00325 90 2PZ 0.00337 -0.01327 -0.01332 -0.00166 0.00727 91 3S 0.00478 0.00846 0.01103 0.00825 -0.01741 92 3PX -0.00321 0.01273 0.01768 0.00438 -0.01232 93 3PY -0.00082 0.00656 0.00097 0.00646 0.00387 94 3PZ 0.00547 -0.00380 -0.00862 0.00271 0.00543 95 4XX -0.00092 0.00080 0.00091 -0.00044 -0.00075 96 4YY -0.00011 -0.00025 -0.00092 0.00028 0.00048 97 4ZZ -0.00018 -0.00031 -0.00015 0.00063 0.00019 98 4XY -0.00033 0.00055 0.00008 0.00053 -0.00071 99 4XZ 0.00049 -0.00071 -0.00139 -0.00016 0.00130 100 4YZ 0.00022 -0.00018 0.00053 -0.00060 0.00080 101 12 H 1S 0.00203 -0.00213 -0.00228 0.00036 0.00699 102 2S 0.00197 0.00081 -0.00338 0.00390 0.01532 103 13 H 1S 0.01230 -0.02546 0.02084 0.01992 0.03710 104 2S 0.01593 -0.02876 0.04748 0.03503 0.07929 105 14 H 1S -0.00680 0.01458 0.00459 0.03532 0.00825 106 2S -0.00895 0.01955 0.00233 0.06490 0.00235 107 15 C 1S -0.00294 0.00741 -0.00880 0.00445 -0.01203 108 2S 0.00632 -0.01545 0.02391 -0.01233 0.03115 109 2PX 0.00556 -0.01326 -0.00837 -0.00562 0.04183 110 2PY -0.00540 0.01693 -0.01724 0.01408 -0.02358 111 2PZ 0.01019 -0.02401 0.03820 -0.00722 0.01832 112 3S 0.00171 -0.00938 0.00123 -0.01754 -0.00200 113 3PX -0.00098 -0.00010 -0.03496 0.00265 0.00568 114 3PY -0.00586 0.00975 -0.02492 0.02404 -0.02020 115 3PZ 0.00289 -0.00969 0.01415 0.00429 -0.02369 116 4XX -0.00076 0.00146 -0.00120 -0.00015 -0.00347 117 4YY 0.00138 -0.00256 0.00286 0.00031 0.00511 118 4ZZ -0.00140 0.00292 -0.00466 0.00077 -0.00594 119 4XY 0.00020 -0.00031 0.00026 -0.00120 0.00090 120 4XZ -0.00097 0.00201 -0.00282 0.00081 -0.00591 121 4YZ 0.00052 -0.00076 0.00232 -0.00016 0.00351 122 16 H 1S -0.00808 0.01692 -0.02038 0.00217 -0.03505 123 2S -0.01102 0.02300 -0.04347 0.01197 -0.06821 124 17 C 1S -0.00290 0.00499 -0.00311 0.00648 -0.00607 125 2S 0.00534 -0.00969 0.00494 -0.01243 0.00942 126 2PX 0.00165 -0.00238 -0.01323 -0.02186 -0.01859 127 2PY -0.00698 0.01263 -0.01479 0.00711 -0.02740 128 2PZ 0.00209 -0.00529 0.00073 -0.01036 0.00062 129 3S 0.01524 -0.02291 0.03344 -0.05012 0.06733 130 3PX 0.00159 -0.00246 -0.00509 -0.01960 -0.00472 131 3PY -0.00599 0.00841 -0.02677 0.00976 -0.03087 132 3PZ 0.00162 -0.00329 -0.00058 -0.00681 0.01951 133 4XX -0.00014 0.00017 0.00049 -0.00028 -0.00138 134 4YY -0.00003 -0.00007 0.00132 0.00110 0.00166 135 4ZZ -0.00037 0.00068 -0.00159 -0.00018 -0.00042 136 4XY -0.00010 0.00039 0.00095 0.00105 -0.00047 137 4XZ 0.00003 0.00010 -0.00011 -0.00037 -0.00040 138 4YZ -0.00010 0.00049 -0.00059 0.00054 0.00055 139 18 H 1S -0.00112 0.00159 -0.00056 0.00187 -0.00243 140 2S -0.00079 0.00085 0.00330 -0.00157 0.00315 141 19 O 1S -0.00100 0.00207 0.00699 -0.00201 -0.00273 142 2S 0.00339 -0.00545 -0.01623 0.00575 0.00540 143 2PX -0.00646 0.01638 0.03072 -0.00973 -0.01183 144 2PY -0.00297 0.00196 0.01389 -0.01037 -0.00322 145 2PZ 0.00568 -0.01312 -0.02959 0.01225 0.00714 146 3S 0.00087 -0.00848 -0.03694 0.00627 0.01764 147 3PX -0.00285 0.00971 0.02138 -0.00755 -0.00953 148 3PY -0.00163 -0.00075 0.00505 -0.00847 0.00086 149 3PZ 0.00344 -0.00760 -0.02137 0.00933 0.00233 150 4XX 0.00037 -0.00039 0.00025 0.00020 -0.00014 151 4YY 0.00026 -0.00031 0.00035 -0.00037 -0.00039 152 4ZZ 0.00033 0.00009 0.00084 0.00021 -0.00051 153 4XY -0.00038 0.00105 0.00196 -0.00081 -0.00104 154 4XZ 0.00045 -0.00067 -0.00211 0.00053 0.00072 155 4YZ 0.00046 -0.00090 -0.00207 0.00073 0.00053 156 20 O 1S 0.00020 -0.00092 -0.00032 -0.00062 0.00037 157 2S -0.00043 0.00146 0.00219 0.00139 0.00012 158 2PX 0.00200 -0.00691 0.00304 -0.00282 0.00350 159 2PY -0.00022 -0.00181 0.00294 -0.00017 0.00038 160 2PZ -0.00361 0.00807 0.00342 0.00412 -0.00199 161 3S -0.00079 0.00654 -0.00244 0.00310 -0.00560 162 3PX 0.00212 -0.00754 0.00391 -0.00400 0.00544 163 3PY -0.00006 -0.00168 0.00357 -0.00042 0.00078 164 3PZ -0.00337 0.00641 0.00353 0.00365 -0.00163 165 4XX 0.00018 -0.00027 0.00069 -0.00020 0.00054 166 4YY 0.00000 -0.00013 0.00036 0.00001 0.00044 167 4ZZ 0.00008 -0.00009 0.00030 -0.00008 -0.00001 168 4XY -0.00003 0.00017 -0.00026 0.00010 -0.00020 169 4XZ -0.00005 0.00017 -0.00021 0.00022 0.00000 170 4YZ 0.00008 -0.00014 -0.00004 -0.00016 0.00002 171 21 C 1S -0.00017 0.00066 0.00133 -0.00044 0.00009 172 2S 0.00091 -0.00144 -0.00420 0.00013 0.00054 173 2PX -0.00047 0.00073 0.00137 0.00130 0.00200 174 2PY -0.00011 0.00029 0.00213 -0.00112 0.00215 175 2PZ 0.00154 -0.00250 -0.01069 0.00533 0.00125 176 3S 0.00047 -0.00100 -0.00221 0.00339 -0.00186 177 3PX 0.00129 -0.00195 -0.00673 -0.00386 0.00090 178 3PY 0.00007 -0.00046 -0.00115 -0.00176 0.00037 179 3PZ 0.00224 -0.00302 -0.01592 0.00876 0.00336 180 4XX 0.00011 -0.00035 -0.00058 0.00036 0.00044 181 4YY 0.00017 -0.00013 -0.00011 0.00026 0.00025 182 4ZZ -0.00019 0.00048 0.00106 -0.00068 -0.00056 183 4XY 0.00018 -0.00058 -0.00036 0.00012 0.00032 184 4XZ -0.00007 -0.00005 -0.00018 0.00001 0.00006 185 4YZ -0.00029 0.00064 0.00054 0.00000 -0.00023 186 22 H 1S -0.00010 -0.00003 -0.00114 0.00140 0.00142 187 2S -0.00046 0.00089 -0.00154 0.00634 0.00186 188 23 H 1S 0.00108 -0.00175 -0.00272 -0.00104 -0.00127 189 2S -0.00187 0.00201 0.01333 -0.00798 -0.00156 51 52 53 54 55 51 3S 0.29910 52 3PX 0.00340 0.09740 53 3PY -0.00022 -0.01479 0.09200 54 3PZ -0.00835 0.00451 -0.00975 0.08538 55 4XX -0.00143 0.00530 -0.00544 -0.00022 0.00106 56 4YY -0.00344 0.00186 0.00333 0.00330 -0.00009 57 4ZZ -0.00114 -0.00642 -0.00042 -0.00153 -0.00034 58 4XY -0.00184 -0.00853 0.00257 0.00310 -0.00061 59 4XZ -0.00247 -0.00061 0.00395 -0.00702 0.00002 60 4YZ -0.00264 0.00343 0.00472 -0.00348 -0.00007 61 5 H 1S -0.02919 -0.01894 -0.00998 -0.00849 0.00087 62 2S -0.01989 -0.02782 -0.01760 -0.00884 0.00088 63 6 H 1S -0.02517 0.00900 -0.00819 -0.01980 0.00020 64 2S -0.02057 0.01918 -0.01755 -0.02311 0.00201 65 7 H 1S 0.08492 0.11723 -0.06557 -0.00474 0.01016 66 2S -0.00464 0.09313 -0.04432 -0.01087 0.00991 67 8 H 1S 0.08290 -0.06528 -0.06128 0.08558 -0.00111 68 2S 0.01162 -0.06497 -0.05109 0.07587 -0.00187 69 9 C 1S -0.00218 -0.00088 -0.00187 -0.00040 0.00016 70 2S 0.00222 -0.00252 0.00257 0.00232 -0.00040 71 2PX 0.00576 -0.01332 0.01148 -0.00584 -0.00031 72 2PY -0.00418 0.00869 -0.00589 0.00146 -0.00023 73 2PZ -0.01322 0.00817 -0.01341 0.00762 0.00048 74 3S -0.02211 -0.00073 -0.00835 0.00267 0.00101 75 3PX 0.00362 -0.00946 0.01054 -0.00238 -0.00038 76 3PY 0.01401 0.00648 -0.00015 0.00212 -0.00083 77 3PZ -0.00750 0.01119 -0.00925 0.00869 0.00086 78 4XX -0.00089 0.00014 -0.00011 -0.00037 0.00009 79 4YY 0.00152 0.00037 0.00044 0.00043 -0.00013 80 4ZZ -0.00050 -0.00007 -0.00018 -0.00020 0.00009 81 4XY -0.00021 -0.00044 0.00018 0.00037 -0.00010 82 4XZ -0.00052 -0.00085 0.00017 0.00047 -0.00008 83 4YZ 0.00029 -0.00002 0.00015 -0.00016 0.00014 84 10 H 1S 0.00298 0.00390 -0.00017 0.00164 -0.00065 85 2S 0.00098 0.00108 0.00271 0.00093 -0.00057 86 11 C 1S 0.00483 0.00291 0.00303 -0.00561 -0.00074 87 2S -0.00458 -0.00228 -0.00109 0.00693 0.00091 88 2PX 0.02021 0.01236 -0.00656 -0.00776 0.00122 89 2PY 0.01551 -0.00586 0.00899 -0.00542 -0.00026 90 2PZ 0.01324 -0.00174 0.00755 0.00155 -0.00294 91 3S 0.01788 0.00795 0.00175 0.00023 0.00079 92 3PX 0.01099 0.01007 -0.00305 -0.00696 0.00110 93 3PY 0.01327 -0.00013 0.00409 0.00213 -0.00070 94 3PZ 0.01606 -0.00237 0.00389 0.00570 -0.00327 95 4XX 0.00250 0.00173 -0.00216 0.00072 -0.00014 96 4YY -0.00119 -0.00134 0.00121 -0.00036 -0.00001 97 4ZZ -0.00171 -0.00036 0.00097 -0.00039 0.00012 98 4XY -0.00041 -0.00106 0.00098 -0.00036 0.00004 99 4XZ -0.00097 -0.00032 -0.00025 0.00067 0.00007 100 4YZ -0.00011 0.00056 -0.00142 0.00126 0.00007 101 12 H 1S -0.01665 -0.00306 -0.00416 0.00840 0.00085 102 2S -0.00771 -0.00423 -0.00265 0.01090 -0.00068 103 13 H 1S -0.06395 0.01211 0.00209 0.02326 -0.00068 104 2S -0.06511 0.02363 0.00605 0.04045 -0.00042 105 14 H 1S 0.03592 0.00316 0.03307 0.01397 -0.00057 106 2S 0.03915 0.00099 0.04623 0.01264 -0.00213 107 15 C 1S 0.00307 -0.00583 -0.00106 -0.00803 -0.00071 108 2S -0.01559 0.01447 -0.00295 0.02092 0.00177 109 2PX -0.01578 -0.00317 0.00098 0.03737 -0.00605 110 2PY -0.00207 -0.00989 0.00217 -0.00810 -0.00243 111 2PZ -0.07122 0.03326 0.00242 0.02998 0.00703 112 3S 0.00486 -0.00123 0.00284 0.00188 0.00045 113 3PX 0.01219 -0.02110 0.00415 0.00689 -0.00574 114 3PY 0.01012 -0.01259 0.01206 -0.00568 -0.00214 115 3PZ -0.02656 0.01188 0.00631 -0.00648 0.00358 116 4XX 0.00321 -0.00092 -0.00011 -0.00213 -0.00025 117 4YY -0.00580 0.00171 -0.00019 0.00319 0.00010 118 4ZZ 0.00457 -0.00258 0.00055 -0.00398 0.00000 119 4XY -0.00217 0.00012 -0.00080 -0.00063 0.00026 120 4XZ 0.00403 -0.00159 0.00056 -0.00341 -0.00012 121 4YZ -0.00036 0.00074 -0.00072 0.00164 -0.00021 122 16 H 1S 0.04717 -0.01653 -0.00068 -0.03244 -0.00090 123 2S 0.05447 -0.02822 0.00487 -0.04868 -0.00209 124 17 C 1S 0.01578 -0.00223 0.00567 -0.00375 -0.00031 125 2S -0.02751 0.00285 -0.00961 0.00524 0.00039 126 2PX -0.01217 -0.00646 -0.00798 -0.02610 0.00088 127 2PY 0.04712 -0.01170 0.00576 -0.02380 0.00024 128 2PZ 0.00165 -0.00054 -0.00481 0.00180 -0.00012 129 3S -0.06058 0.01871 -0.03199 0.03370 0.00347 130 3PX -0.01273 -0.00215 -0.00689 -0.01159 0.00162 131 3PY 0.02887 -0.01643 0.00826 -0.01772 -0.00153 132 3PZ 0.00351 -0.00015 -0.00362 0.01503 -0.00009 133 4XX -0.00005 0.00048 -0.00014 -0.00139 0.00022 134 4YY -0.00008 0.00082 0.00100 0.00186 0.00002 135 4ZZ 0.00232 -0.00132 -0.00029 -0.00054 -0.00024 136 4XY 0.00018 0.00062 0.00113 -0.00016 0.00021 137 4XZ 0.00007 -0.00012 -0.00054 -0.00068 0.00004 138 4YZ 0.00178 -0.00058 0.00094 0.00050 -0.00025 139 18 H 1S 0.00790 -0.00110 -0.00197 -0.00246 0.00039 140 2S 0.00764 0.00194 -0.00443 0.00081 0.00084 141 19 O 1S 0.00675 0.00624 -0.00582 0.00160 0.00041 142 2S -0.01589 -0.01194 0.00995 -0.00160 -0.00085 143 2PX 0.03725 0.02741 -0.03558 0.01489 -0.00066 144 2PY 0.03986 0.03721 -0.03340 0.01264 0.00041 145 2PZ -0.04173 -0.03383 0.04357 -0.01600 0.00102 146 3S -0.02472 -0.02882 0.01868 -0.00122 -0.00178 147 3PX 0.02728 0.02018 -0.02583 0.01051 -0.00069 148 3PY 0.02386 0.02231 -0.02216 0.00933 0.00022 149 3PZ -0.02842 -0.02427 0.03129 -0.01369 0.00095 150 4XX -0.00085 -0.00023 0.00052 -0.00018 -0.00001 151 4YY 0.00228 0.00197 -0.00196 0.00065 0.00002 152 4ZZ -0.00088 0.00026 0.00008 -0.00020 0.00012 153 4XY 0.00142 0.00136 -0.00162 0.00024 0.00001 154 4XZ -0.00086 -0.00091 -0.00007 0.00054 -0.00005 155 4YZ -0.00176 -0.00149 0.00170 -0.00035 -0.00003 156 20 O 1S -0.00052 0.00124 -0.00086 0.00006 0.00000 157 2S 0.00175 -0.00155 0.00261 0.00006 0.00003 158 2PX 0.00790 0.00644 0.00740 -0.00185 0.00011 159 2PY 0.01682 0.00727 0.00169 0.00127 0.00002 160 2PZ 0.00834 0.00493 -0.00749 0.00012 -0.00033 161 3S 0.00763 -0.00697 0.00636 -0.00502 -0.00040 162 3PX 0.00240 0.00595 0.00415 0.00098 0.00036 163 3PY 0.01116 0.00657 0.00008 0.00113 0.00012 164 3PZ 0.00650 0.00302 -0.00484 0.00019 -0.00023 165 4XX -0.00061 0.00049 -0.00037 0.00034 0.00003 166 4YY -0.00080 0.00037 -0.00038 0.00044 0.00002 167 4ZZ 0.00018 0.00006 0.00027 0.00002 0.00002 168 4XY -0.00022 -0.00039 -0.00026 0.00004 -0.00001 169 4XZ 0.00020 -0.00030 0.00022 0.00006 -0.00004 170 4YZ -0.00015 -0.00029 0.00030 -0.00016 0.00003 171 21 C 1S -0.00072 -0.00111 0.00081 -0.00065 -0.00004 172 2S -0.00283 0.00169 -0.00278 0.00282 0.00003 173 2PX -0.00064 -0.00683 0.00740 -0.00628 -0.00028 174 2PY -0.00432 -0.00211 0.00158 -0.00300 -0.00017 175 2PZ -0.00544 -0.00554 0.00473 0.00350 -0.00037 176 3S -0.00231 0.00304 -0.00244 0.00187 0.00005 177 3PX 0.00188 -0.00453 -0.00012 -0.00106 -0.00054 178 3PY 0.00289 0.00120 -0.00179 -0.00031 -0.00027 179 3PZ -0.00591 -0.00973 0.00790 0.00022 -0.00064 180 4XX -0.00137 -0.00105 0.00126 -0.00082 0.00004 181 4YY -0.00101 -0.00082 0.00104 -0.00035 -0.00001 182 4ZZ 0.00254 0.00199 -0.00231 0.00118 -0.00004 183 4XY -0.00047 -0.00015 0.00103 -0.00022 0.00004 184 4XZ 0.00093 0.00067 -0.00054 0.00042 -0.00002 185 4YZ 0.00116 0.00065 -0.00094 0.00028 -0.00005 186 22 H 1S -0.00458 -0.00552 0.00566 -0.00518 0.00005 187 2S -0.00875 -0.00893 0.01135 -0.00744 0.00024 188 23 H 1S 0.00124 0.00336 -0.00425 0.00541 -0.00003 189 2S 0.01011 0.01303 -0.01076 0.00700 0.00034 56 57 58 59 60 56 4YY 0.00091 57 4ZZ -0.00027 0.00119 58 4XY 0.00011 0.00050 0.00130 59 4XZ -0.00020 0.00008 -0.00009 0.00108 60 4YZ 0.00024 -0.00021 -0.00026 0.00054 0.00103 61 5 H 1S -0.00104 0.00270 0.00731 0.00344 0.00081 62 2S -0.00355 0.00391 0.00646 0.00292 -0.00103 63 6 H 1S 0.00077 0.00175 -0.00599 0.00045 0.00613 64 2S -0.00147 0.00134 -0.00724 0.00046 0.00466 65 7 H 1S -0.00168 -0.00839 -0.01309 -0.00259 0.00103 66 2S -0.00058 -0.00818 -0.01189 -0.00051 0.00204 67 8 H 1S -0.00178 0.00349 0.00792 -0.01054 -0.01091 68 2S -0.00087 0.00460 0.00832 -0.00935 -0.01011 69 9 C 1S 0.00005 -0.00013 -0.00024 0.00027 0.00024 70 2S -0.00015 0.00095 0.00022 -0.00063 -0.00029 71 2PX 0.00056 -0.00103 -0.00027 0.00201 0.00081 72 2PY 0.00003 -0.00031 -0.00019 -0.00007 -0.00005 73 2PZ -0.00063 0.00104 0.00006 -0.00200 -0.00068 74 3S 0.00028 -0.00004 0.00047 -0.00096 -0.00109 75 3PX 0.00057 -0.00076 0.00057 0.00126 -0.00005 76 3PY -0.00053 0.00095 -0.00024 -0.00042 0.00032 77 3PZ -0.00028 0.00014 -0.00009 -0.00130 -0.00051 78 4XX 0.00005 -0.00007 0.00001 0.00006 -0.00002 79 4YY -0.00007 0.00016 0.00008 -0.00012 -0.00004 80 4ZZ 0.00004 -0.00021 -0.00011 0.00016 0.00008 81 4XY 0.00000 0.00017 0.00011 -0.00016 -0.00010 82 4XZ -0.00005 0.00016 0.00000 -0.00007 0.00000 83 4YZ 0.00004 -0.00018 -0.00010 0.00017 0.00010 84 10 H 1S -0.00015 0.00051 0.00017 -0.00040 -0.00018 85 2S 0.00008 0.00005 0.00027 -0.00010 -0.00017 86 11 C 1S -0.00031 -0.00038 -0.00013 0.00030 0.00010 87 2S -0.00007 -0.00022 0.00046 -0.00049 -0.00009 88 2PX 0.00079 -0.00356 -0.00184 0.00303 0.00143 89 2PY 0.00039 -0.00019 -0.00049 0.00122 0.00043 90 2PZ -0.00156 0.00454 0.00214 -0.00379 -0.00167 91 3S -0.00098 0.00008 -0.00099 0.00030 0.00077 92 3PX 0.00061 -0.00263 -0.00190 0.00228 0.00163 93 3PY 0.00021 0.00012 -0.00019 0.00015 0.00028 94 3PZ -0.00116 0.00458 0.00174 -0.00336 -0.00115 95 4XX 0.00004 0.00014 -0.00004 -0.00003 -0.00004 96 4YY 0.00002 0.00001 0.00004 0.00004 0.00003 97 4ZZ -0.00002 -0.00013 0.00003 0.00001 0.00003 98 4XY 0.00002 -0.00004 -0.00002 0.00011 0.00005 99 4XZ -0.00003 -0.00006 0.00007 -0.00004 0.00000 100 4YZ 0.00003 0.00004 -0.00001 -0.00005 -0.00004 101 12 H 1S 0.00023 -0.00024 0.00031 -0.00036 -0.00007 102 2S 0.00050 0.00069 0.00074 -0.00115 -0.00008 103 13 H 1S 0.00274 0.00093 0.00348 0.00133 0.00638 104 2S 0.00470 -0.00213 0.00281 -0.00117 0.00552 105 14 H 1S -0.00106 0.00062 0.00018 0.00054 0.00167 106 2S -0.00118 0.00165 0.00065 0.00102 0.00281 107 15 C 1S 0.00031 -0.00011 0.00095 -0.00029 0.00112 108 2S -0.00035 -0.00013 -0.00215 0.00040 -0.00237 109 2PX 0.00025 0.00813 0.00060 -0.00365 -0.00476 110 2PY 0.00063 -0.00093 0.00286 -0.00132 0.00493 111 2PZ -0.00079 -0.00419 -0.00418 0.00523 -0.00137 112 3S -0.00245 0.00233 -0.00131 0.00036 -0.00090 113 3PX -0.00042 0.00657 0.00223 -0.00268 -0.00203 114 3PY -0.00027 0.00121 0.00183 0.00037 0.00155 115 3PZ -0.00104 -0.00236 -0.00194 0.00365 0.00156 116 4XX -0.00007 0.00023 0.00006 -0.00012 0.00000 117 4YY 0.00021 -0.00009 0.00009 0.00000 0.00021 118 4ZZ -0.00017 -0.00009 0.00007 0.00020 0.00007 119 4XY 0.00009 -0.00043 -0.00002 0.00005 0.00021 120 4XZ -0.00019 0.00014 -0.00002 0.00019 -0.00003 121 4YZ 0.00013 0.00005 0.00016 -0.00040 0.00009 122 16 H 1S -0.00072 -0.00019 0.00090 -0.00024 0.00103 123 2S -0.00150 0.00108 0.00166 0.00087 0.00160 124 17 C 1S 0.00003 -0.00002 -0.00017 0.00009 -0.00028 125 2S -0.00030 0.00018 0.00059 -0.00001 0.00091 126 2PX -0.00072 -0.00026 -0.00084 0.00177 0.00052 127 2PY -0.00134 0.00108 -0.00019 0.00092 -0.00118 128 2PZ -0.00190 0.00177 0.00088 -0.00007 -0.00078 129 3S 0.00103 -0.00266 -0.00004 -0.00140 -0.00032 130 3PX -0.00010 -0.00130 -0.00139 0.00142 -0.00022 131 3PY -0.00165 0.00275 0.00099 0.00075 -0.00025 132 3PZ -0.00100 0.00128 0.00093 -0.00082 -0.00193 133 4XX 0.00000 -0.00024 -0.00005 0.00013 0.00011 134 4YY -0.00001 0.00005 -0.00013 0.00002 -0.00014 135 4ZZ 0.00008 0.00014 0.00006 -0.00019 -0.00011 136 4XY -0.00012 -0.00019 -0.00005 0.00020 0.00028 137 4XZ 0.00006 -0.00012 0.00000 0.00001 -0.00003 138 4YZ -0.00013 0.00030 0.00015 -0.00013 0.00014 139 18 H 1S 0.00054 -0.00037 -0.00044 -0.00006 -0.00104 140 2S 0.00110 -0.00120 -0.00124 -0.00028 -0.00245 141 19 O 1S 0.00003 -0.00030 -0.00044 0.00005 0.00009 142 2S -0.00018 0.00059 0.00106 -0.00027 -0.00011 143 2PX 0.00102 0.00099 -0.00163 0.00075 -0.00013 144 2PY -0.00036 -0.00070 -0.00063 -0.00075 -0.00025 145 2PZ -0.00081 -0.00137 0.00160 0.00014 0.00042 146 3S 0.00007 0.00145 0.00208 -0.00055 -0.00082 147 3PX 0.00048 0.00119 -0.00105 0.00015 -0.00022 148 3PY -0.00023 -0.00032 -0.00028 -0.00065 -0.00038 149 3PZ -0.00059 -0.00135 0.00097 0.00047 0.00049 150 4XX -0.00004 0.00008 0.00004 -0.00008 0.00000 151 4YY -0.00002 -0.00004 -0.00003 0.00001 0.00000 152 4ZZ 0.00004 -0.00016 -0.00007 0.00011 0.00006 153 4XY 0.00004 -0.00001 -0.00013 0.00007 0.00002 154 4XZ 0.00003 0.00005 0.00010 0.00001 -0.00003 155 4YZ -0.00007 0.00005 0.00014 -0.00008 -0.00002 156 20 O 1S -0.00008 -0.00012 0.00023 -0.00004 -0.00012 157 2S 0.00022 0.00005 -0.00056 0.00007 0.00019 158 2PX 0.00064 0.00011 0.00132 -0.00043 -0.00092 159 2PY 0.00019 -0.00010 0.00035 -0.00007 -0.00011 160 2PZ -0.00059 -0.00058 -0.00151 0.00046 0.00100 161 3S 0.00006 0.00041 -0.00107 0.00042 0.00081 162 3PX 0.00047 0.00000 0.00098 -0.00053 -0.00083 163 3PY 0.00021 -0.00022 0.00034 -0.00006 -0.00014 164 3PZ -0.00029 -0.00055 -0.00108 0.00048 0.00069 165 4XX -0.00002 0.00000 -0.00002 -0.00007 -0.00002 166 4YY -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 167 4ZZ 0.00005 -0.00003 0.00005 0.00004 -0.00004 168 4XY -0.00004 0.00002 -0.00001 0.00001 0.00003 169 4XZ 0.00000 0.00005 -0.00005 -0.00003 0.00001 170 4YZ 0.00001 0.00000 0.00002 0.00001 -0.00001 171 21 C 1S 0.00006 0.00010 -0.00003 0.00008 0.00006 172 2S -0.00010 -0.00001 -0.00002 -0.00029 -0.00017 173 2PX 0.00008 0.00024 -0.00001 0.00004 0.00016 174 2PY 0.00000 0.00022 -0.00006 -0.00020 -0.00009 175 2PZ 0.00014 0.00044 0.00020 -0.00017 -0.00027 176 3S 0.00008 -0.00023 -0.00013 -0.00014 -0.00001 177 3PX -0.00010 0.00081 0.00002 -0.00038 -0.00030 178 3PY -0.00011 0.00036 0.00041 -0.00017 -0.00021 179 3PZ 0.00001 0.00029 0.00044 -0.00016 -0.00010 180 4XX -0.00007 -0.00007 0.00003 -0.00001 0.00005 181 4YY 0.00004 0.00000 0.00002 0.00002 0.00000 182 4ZZ 0.00004 0.00006 -0.00005 -0.00001 -0.00005 183 4XY 0.00000 -0.00006 0.00007 -0.00001 -0.00001 184 4XZ 0.00001 0.00000 0.00001 -0.00003 -0.00002 185 4YZ -0.00002 0.00002 -0.00005 0.00002 0.00004 186 22 H 1S -0.00018 -0.00022 -0.00002 0.00009 0.00026 187 2S -0.00017 -0.00075 0.00009 0.00051 0.00058 188 23 H 1S 0.00006 0.00034 0.00011 -0.00019 -0.00034 189 2S 0.00021 0.00031 -0.00008 -0.00020 -0.00039 61 62 63 64 65 61 5 H 1S 0.21480 62 2S 0.17038 0.16656 63 6 H 1S -0.02398 -0.04966 0.21359 64 2S -0.04973 -0.05660 0.17238 0.15756 65 7 H 1S -0.02877 -0.03343 0.02296 0.03982 0.21220 66 2S -0.03379 -0.03943 0.04002 0.05087 0.16515 67 8 H 1S 0.01020 0.02135 -0.03117 -0.03539 -0.02373 68 2S 0.02106 0.02865 -0.03508 -0.03912 -0.05202 69 9 C 1S 0.00078 0.00110 -0.00141 -0.00070 0.00153 70 2S -0.00233 -0.00249 0.00438 0.00582 -0.00409 71 2PX 0.01257 0.00954 -0.01942 -0.04057 0.00253 72 2PY 0.00387 0.01108 -0.00531 -0.01278 0.00122 73 2PZ -0.01618 -0.03444 0.02063 0.04452 -0.00208 74 3S 0.00307 -0.00240 -0.00257 0.00121 0.00060 75 3PX 0.01399 0.01405 -0.02442 -0.03870 -0.00364 76 3PY -0.00102 0.00582 0.00275 0.00252 0.00014 77 3PZ -0.01247 -0.02204 0.01313 0.02914 0.00041 78 4XX -0.00041 -0.00470 0.00081 0.00091 0.00036 79 4YY 0.00044 0.00176 -0.00028 -0.00036 -0.00095 80 4ZZ 0.00008 0.00251 -0.00098 -0.00102 0.00105 81 4XY 0.00028 -0.00026 -0.00032 0.00023 -0.00082 82 4XZ -0.00009 0.00037 0.00073 0.00065 -0.00067 83 4YZ -0.00071 -0.00036 0.00049 0.00030 0.00090 84 10 H 1S 0.00415 0.01423 -0.00385 -0.00921 -0.00301 85 2S 0.00475 0.01395 -0.00670 -0.01363 -0.00439 86 11 C 1S 0.00099 -0.00155 -0.00100 -0.00196 -0.00006 87 2S -0.00071 0.00349 0.00147 0.00269 -0.00301 88 2PX -0.00060 0.01269 -0.00606 -0.02045 0.01556 89 2PY 0.00021 0.00630 -0.00129 -0.00419 0.00335 90 2PZ 0.00004 -0.01037 0.00658 0.01980 -0.02131 91 3S -0.00702 0.00019 0.00989 0.01739 0.00638 92 3PX -0.00714 0.00126 0.00112 -0.00564 0.01754 93 3PY -0.00420 0.00275 0.00026 -0.00288 -0.00012 94 3PZ 0.00062 -0.00485 0.00317 0.01172 -0.01988 95 4XX 0.00015 0.00002 0.00009 -0.00003 -0.00033 96 4YY 0.00024 0.00036 -0.00013 -0.00062 -0.00029 97 4ZZ 0.00009 -0.00026 -0.00009 0.00026 0.00042 98 4XY 0.00068 0.00069 -0.00098 -0.00185 0.00055 99 4XZ -0.00008 0.00034 0.00021 -0.00010 -0.00064 100 4YZ -0.00067 -0.00163 0.00098 0.00221 -0.00026 101 12 H 1S 0.00014 -0.00099 -0.00062 0.00010 -0.00113 102 2S -0.00130 -0.00142 -0.00308 -0.00525 -0.00625 103 13 H 1S -0.00835 -0.01577 -0.00379 -0.00859 -0.01191 104 2S -0.02025 -0.02831 -0.01227 -0.01591 -0.00380 105 14 H 1S -0.01499 -0.01456 -0.00836 -0.00514 -0.00495 106 2S -0.00900 -0.00329 -0.00440 -0.00146 -0.01644 107 15 C 1S -0.00108 -0.00172 -0.00124 -0.00233 -0.00540 108 2S 0.00086 0.00205 0.00119 0.00369 0.01557 109 2PX 0.00247 0.00381 -0.00264 -0.01303 -0.02246 110 2PY 0.00148 0.00277 0.00024 -0.00085 -0.01637 111 2PZ 0.00108 0.00153 0.00464 0.01587 0.03395 112 3S 0.02323 0.02872 0.02176 0.02191 0.00335 113 3PX 0.01114 0.01596 -0.00202 -0.01186 -0.03401 114 3PY 0.00558 0.00738 -0.00567 -0.00679 -0.02226 115 3PZ 0.00459 0.00392 0.01515 0.02153 0.01400 116 4XX 0.00039 0.00029 0.00018 0.00015 -0.00067 117 4YY -0.00044 -0.00107 -0.00028 -0.00049 0.00039 118 4ZZ 0.00055 0.00135 -0.00001 -0.00005 -0.00119 119 4XY -0.00071 -0.00134 0.00165 0.00186 0.00120 120 4XZ 0.00076 0.00136 0.00006 0.00012 -0.00089 121 4YZ 0.00095 0.00201 -0.00159 -0.00179 -0.00036 122 16 H 1S 0.00329 0.00594 -0.00020 -0.00054 -0.00710 123 2S 0.00980 0.01514 0.00077 -0.00042 -0.02114 124 17 C 1S -0.00704 -0.01038 0.00088 0.00016 -0.00086 125 2S 0.01779 0.02626 -0.00126 -0.00097 0.00041 126 2PX -0.00155 -0.00794 0.03559 0.03758 0.00742 127 2PY 0.00569 0.00347 -0.00229 -0.00290 -0.00336 128 2PZ 0.03751 0.07641 -0.02971 -0.02742 -0.00657 129 3S 0.01666 0.02632 -0.01059 -0.00932 0.02577 130 3PX -0.00733 -0.01555 0.02564 0.02484 0.01274 131 3PY 0.02172 0.02460 0.00153 -0.00078 -0.01775 132 3PZ 0.02618 0.04927 -0.03271 -0.03018 -0.00643 133 4XX -0.00074 -0.00200 0.00111 0.00199 0.00106 134 4YY -0.00041 -0.00092 -0.00020 -0.00020 0.00054 135 4ZZ -0.00101 0.00009 -0.00099 -0.00210 -0.00099 136 4XY 0.00044 0.00108 0.00088 0.00145 0.00074 137 4XZ -0.00047 -0.00015 -0.00109 -0.00114 0.00024 138 4YZ 0.00138 0.00253 -0.00002 -0.00003 -0.00136 139 18 H 1S -0.00852 -0.01968 -0.00168 -0.00360 0.00240 140 2S -0.02121 -0.03278 -0.00761 -0.00888 0.00806 141 19 O 1S -0.00042 -0.00132 0.00070 0.00129 0.00411 142 2S 0.00136 0.00349 -0.00142 -0.00219 -0.01021 143 2PX -0.00104 -0.00072 0.00347 0.01255 0.00453 144 2PY -0.00408 0.00661 0.00455 0.00649 0.00215 145 2PZ 0.00147 0.00175 -0.00576 -0.01282 -0.00130 146 3S 0.00225 0.00846 -0.00549 -0.00937 -0.02148 147 3PX -0.00041 -0.00010 0.00369 0.01177 0.00134 148 3PY -0.00350 0.00507 0.00354 0.00477 -0.00082 149 3PZ 0.00086 0.00256 -0.00460 -0.01072 0.00050 150 4XX 0.00046 0.00004 0.00008 0.00052 -0.00010 151 4YY -0.00007 0.00023 0.00041 0.00041 -0.00043 152 4ZZ -0.00005 -0.00034 0.00004 -0.00010 0.00089 153 4XY -0.00015 -0.00016 0.00024 0.00044 0.00097 154 4XZ -0.00015 0.00012 0.00006 -0.00008 -0.00168 155 4YZ 0.00002 -0.00009 -0.00010 0.00001 -0.00106 156 20 O 1S 0.00286 -0.00310 -0.00217 -0.00317 -0.00068 157 2S -0.00691 0.00283 0.00363 0.00583 0.00205 158 2PX 0.00599 -0.03239 -0.00544 -0.01033 -0.00365 159 2PY 0.00166 0.00999 -0.00086 -0.00134 -0.00003 160 2PZ -0.00658 0.07382 0.00072 0.00872 0.00573 161 3S -0.01488 0.00671 0.01639 0.01818 0.00254 162 3PX 0.00301 -0.02782 -0.00391 -0.00500 -0.00186 163 3PY 0.00337 0.00688 -0.00295 -0.00316 0.00039 164 3PZ -0.00239 0.05406 -0.00369 -0.00002 0.00472 165 4XX -0.00038 0.00028 0.00007 0.00096 0.00028 166 4YY -0.00092 -0.00104 -0.00011 0.00017 0.00016 167 4ZZ 0.00109 -0.00116 -0.00129 -0.00219 0.00005 168 4XY 0.00031 0.00114 0.00008 0.00039 -0.00006 169 4XZ -0.00122 -0.00102 0.00073 0.00068 -0.00008 170 4YZ -0.00014 -0.00296 0.00024 0.00002 -0.00002 171 21 C 1S 0.00220 0.00214 -0.00104 -0.00128 0.00085 172 2S -0.00715 -0.00557 0.00307 0.00461 -0.00266 173 2PX 0.00364 0.00630 -0.00166 -0.00286 0.00089 174 2PY 0.00254 -0.00305 -0.00226 -0.00324 0.00063 175 2PZ -0.00952 -0.00560 0.00354 0.00422 -0.00564 176 3S -0.00919 -0.00893 0.00285 0.00399 -0.00222 177 3PX -0.00690 -0.00587 0.00459 0.00509 -0.00463 178 3PY 0.00789 0.00572 -0.00378 -0.00461 -0.00278 179 3PZ -0.00859 0.00198 0.00029 -0.00029 -0.00925 180 4XX 0.00066 0.00202 -0.00046 -0.00064 0.00032 181 4YY -0.00011 -0.00111 -0.00020 -0.00029 -0.00002 182 4ZZ -0.00045 -0.00092 0.00036 0.00064 -0.00013 183 4XY 0.00009 -0.00072 -0.00015 -0.00042 0.00005 184 4XZ -0.00074 -0.00168 0.00038 0.00029 -0.00034 185 4YZ 0.00030 0.00346 -0.00017 0.00027 0.00008 186 22 H 1S 0.00319 0.00991 -0.00200 -0.00316 0.00142 187 2S 0.00883 0.02111 -0.00694 -0.00981 0.00325 188 23 H 1S -0.00395 -0.00785 0.00318 0.00479 -0.00291 189 2S 0.00695 -0.00975 0.00191 0.00371 0.00496 66 67 68 69 70 66 2S 0.16764 67 8 H 1S -0.04996 0.21419 68 2S -0.05940 0.17583 0.16271 69 9 C 1S 0.00134 -0.00202 -0.00386 2.05403 70 2S -0.00409 0.00422 0.00623 -0.06490 0.33665 71 2PX 0.02523 -0.00642 -0.01583 0.01578 -0.02750 72 2PY -0.00672 0.00025 0.00112 -0.00074 -0.00059 73 2PZ -0.02281 0.00487 0.01121 0.01338 -0.02412 74 3S 0.00650 0.00861 0.01639 -0.17979 0.28001 75 3PX 0.01029 -0.00135 -0.00468 0.02032 -0.03939 76 3PY -0.01412 -0.00113 -0.00183 0.00262 0.01255 77 3PZ -0.01681 0.00238 0.00693 0.00129 -0.01210 78 4XX 0.00073 -0.00032 -0.00024 -0.01172 -0.01325 79 4YY -0.00268 0.00071 0.00126 -0.02097 0.00713 80 4ZZ 0.00241 -0.00094 -0.00190 -0.01208 -0.01203 81 4XY -0.00157 0.00086 0.00168 0.00138 -0.00291 82 4XZ -0.00043 0.00052 0.00053 -0.00291 0.00682 83 4YZ 0.00217 -0.00097 -0.00191 0.00199 -0.00410 84 10 H 1S -0.00920 0.00294 0.00524 -0.07022 0.14005 85 2S -0.00593 0.00200 0.00366 -0.02035 0.04546 86 11 C 1S 0.00200 0.00030 0.00290 0.02118 -0.04400 87 2S -0.00540 0.00192 0.00019 -0.04486 0.08286 88 2PX 0.01748 -0.01566 -0.03036 0.00514 -0.01105 89 2PY 0.01799 -0.00383 -0.00799 -0.07917 0.16197 90 2PZ -0.04973 0.01947 0.03987 -0.03781 0.07685 91 3S -0.00844 -0.01340 -0.01818 0.00378 0.02740 92 3PX 0.02307 -0.01735 -0.02922 0.00547 -0.00710 93 3PY -0.00004 0.00068 -0.00327 0.00261 0.00980 94 3PZ -0.04821 0.01695 0.03059 -0.00920 0.03247 95 4XX -0.00429 0.00018 -0.00013 0.00327 -0.00752 96 4YY 0.00215 0.00020 0.00029 -0.00484 0.00855 97 4ZZ 0.00184 -0.00035 -0.00006 0.00246 -0.00585 98 4XY 0.00266 -0.00057 -0.00102 -0.00074 0.00109 99 4XZ -0.00067 0.00062 0.00041 0.00147 -0.00352 100 4YZ -0.00184 0.00027 -0.00001 -0.00287 0.00584 101 12 H 1S 0.00150 0.00166 -0.00064 0.01652 -0.03654 102 2S -0.00792 0.00839 0.00685 0.02053 -0.03891 103 13 H 1S -0.00730 -0.01257 -0.00946 -0.00085 0.00069 104 2S 0.00147 -0.00812 -0.00544 -0.00048 -0.00089 105 14 H 1S -0.00595 -0.00731 -0.01574 0.00494 -0.00958 106 2S -0.02080 -0.01611 -0.02332 0.00296 -0.00414 107 15 C 1S -0.00783 -0.00205 -0.00324 -0.00036 0.00043 108 2S 0.02167 0.00568 0.00660 0.00179 -0.00210 109 2PX -0.03251 0.04025 0.05552 0.00654 -0.01012 110 2PY -0.02317 -0.00996 -0.01792 0.00094 -0.00051 111 2PZ 0.06123 -0.02286 -0.02432 -0.00290 0.00602 112 3S 0.00593 0.00223 0.00256 -0.00550 0.01343 113 3PX -0.04531 0.02826 0.03697 0.00091 0.00035 114 3PY -0.02658 -0.00496 -0.00671 0.00017 -0.00006 115 3PZ 0.02747 -0.03010 -0.03163 -0.00477 0.00974 116 4XX -0.00214 0.00002 0.00029 -0.00004 0.00010 117 4YY 0.00143 -0.00008 0.00024 0.00006 -0.00010 118 4ZZ -0.00115 -0.00081 -0.00169 0.00004 0.00002 119 4XY 0.00298 -0.00072 -0.00157 0.00051 -0.00142 120 4XZ -0.00151 -0.00111 -0.00132 -0.00003 0.00001 121 4YZ -0.00217 0.00122 0.00167 -0.00035 0.00098 122 16 H 1S -0.01595 -0.00414 -0.00858 -0.00057 0.00064 123 2S -0.03131 -0.01173 -0.01496 -0.00138 0.00234 124 17 C 1S -0.00171 -0.00109 -0.00159 -0.00259 0.00391 125 2S 0.00214 0.00109 0.00186 0.00356 -0.00747 126 2PX 0.02554 -0.00641 -0.00971 0.01442 -0.03548 127 2PY -0.00865 -0.00145 -0.00015 -0.00058 0.00084 128 2PZ -0.02363 0.00731 0.01197 -0.00733 0.01848 129 3S 0.03638 0.02173 0.01968 0.01870 -0.03484 130 3PX 0.03313 -0.00264 -0.00727 0.01657 -0.03781 131 3PY -0.02480 -0.00066 0.00160 -0.00289 0.00717 132 3PZ -0.01920 0.01693 0.02022 -0.00424 0.01106 133 4XX 0.00155 -0.00138 -0.00170 -0.00044 0.00024 134 4YY 0.00090 0.00017 0.00019 -0.00017 -0.00007 135 4ZZ -0.00163 0.00138 0.00155 -0.00024 0.00038 136 4XY 0.00130 -0.00180 -0.00267 -0.00003 0.00007 137 4XZ 0.00038 -0.00005 -0.00011 0.00074 -0.00150 138 4YZ -0.00246 0.00070 0.00054 0.00031 -0.00009 139 18 H 1S 0.00417 0.00121 0.00287 0.00109 -0.00250 140 2S 0.01177 0.00458 0.00683 -0.00003 -0.00213 141 19 O 1S -0.00517 -0.00262 -0.00467 -0.00170 0.00476 142 2S 0.00469 0.00500 0.00927 0.00697 -0.01512 143 2PX -0.04595 -0.00597 -0.01714 -0.00913 0.02211 144 2PY -0.06714 -0.00048 -0.00596 0.02327 -0.05545 145 2PZ 0.06553 0.00177 0.01107 0.00830 -0.02085 146 3S 0.01260 0.01756 0.02418 -0.00353 -0.00254 147 3PX -0.03905 -0.00353 -0.00944 -0.00807 0.01869 148 3PY -0.04473 0.00249 -0.00056 0.01393 -0.03630 149 3PZ 0.04999 -0.00084 0.00434 0.00663 -0.01753 150 4XX 0.00006 -0.00004 0.00058 0.00044 -0.00043 151 4YY -0.00444 -0.00030 -0.00070 0.00060 -0.00072 152 4ZZ 0.00186 -0.00099 -0.00135 0.00159 -0.00265 153 4XY -0.00066 -0.00062 -0.00124 0.00091 -0.00196 154 4XZ -0.00153 0.00057 0.00048 0.00040 -0.00082 155 4YZ 0.00072 0.00060 0.00136 0.00078 -0.00175 156 20 O 1S -0.00281 0.00070 0.00154 0.00424 -0.00542 157 2S 0.00677 -0.00164 -0.00304 -0.00779 0.00753 158 2PX -0.01125 0.00395 0.01427 0.05173 -0.10882 159 2PY -0.01238 -0.00005 0.00179 0.00901 -0.01967 160 2PZ 0.00317 -0.00498 -0.01329 0.04159 -0.08368 161 3S 0.01435 -0.00391 -0.00841 0.01846 -0.03063 162 3PX -0.00849 0.00366 0.01194 0.02312 -0.05350 163 3PY -0.00990 -0.00008 0.00166 0.01163 -0.02444 164 3PZ 0.00432 -0.00394 -0.01040 0.02165 -0.04392 165 4XX -0.00017 0.00009 0.00033 -0.00380 0.00616 166 4YY -0.00010 0.00006 0.00006 0.00040 -0.00196 167 4ZZ 0.00016 0.00004 0.00018 -0.00291 0.00408 168 4XY 0.00004 -0.00007 -0.00037 -0.00215 0.00468 169 4XZ 0.00018 0.00003 -0.00012 -0.00632 0.01081 170 4YZ 0.00042 0.00001 0.00009 -0.00191 0.00360 171 21 C 1S 0.00332 -0.00010 0.00000 -0.00295 0.00513 172 2S -0.00743 0.00127 0.00113 0.00592 -0.01470 173 2PX 0.01486 0.00039 0.00239 -0.01072 0.02592 174 2PY 0.00669 0.00156 0.00371 0.00458 -0.01046 175 2PZ -0.00181 0.00201 0.00222 -0.00746 0.01863 176 3S -0.00762 -0.00171 -0.00201 0.00970 -0.01197 177 3PX -0.00316 0.00427 0.00559 -0.00802 0.01446 178 3PY -0.00812 0.00265 0.00445 0.00328 -0.00659 179 3PZ -0.00008 0.00298 0.00373 -0.00531 0.00957 180 4XX 0.00259 0.00000 0.00023 -0.00077 0.00177 181 4YY 0.00188 0.00002 0.00033 0.00145 -0.00321 182 4ZZ -0.00439 -0.00001 -0.00051 -0.00086 0.00182 183 4XY 0.00080 0.00008 0.00054 0.00105 -0.00253 184 4XZ -0.00195 0.00013 0.00005 0.00034 -0.00050 185 4YZ -0.00119 -0.00013 -0.00058 0.00111 -0.00237 186 22 H 1S 0.01395 -0.00033 0.00045 -0.00309 0.00732 187 2S 0.02518 -0.00261 -0.00252 -0.00202 0.00520 188 23 H 1S -0.01337 0.00111 0.00076 -0.00405 0.00969 189 2S -0.01669 0.00022 -0.00026 -0.00495 0.01113 71 72 73 74 75 71 2PX 0.34507 72 2PY -0.01414 0.44789 73 2PZ -0.03837 -0.00714 0.36065 74 3S -0.09867 0.02461 -0.01653 0.31190 75 3PX 0.15963 -0.00233 -0.08580 -0.06453 0.09767 76 3PY -0.01813 0.11490 0.00215 0.00137 -0.00821 77 3PZ -0.09408 -0.00925 0.17450 0.01168 -0.06888 78 4XX 0.01102 0.00174 0.01275 -0.01291 0.00292 79 4YY -0.01479 0.00391 -0.01117 0.01103 -0.00405 80 4ZZ 0.00801 0.00245 0.00309 -0.01251 0.00328 81 4XY -0.00423 -0.00591 0.00788 -0.00201 -0.00214 82 4XZ 0.01188 0.00387 0.01185 0.00142 0.00142 83 4YZ 0.00806 -0.01367 -0.00433 -0.00762 0.00522 84 10 H 1S -0.07368 0.23660 -0.08926 0.14648 -0.02707 85 2S -0.03941 0.18635 -0.08257 0.05579 -0.00347 86 11 C 1S 0.01145 0.08153 0.02714 -0.00290 -0.00107 87 2S -0.02353 -0.16441 -0.05750 0.03683 0.00455 88 2PX 0.17085 -0.00990 -0.13046 -0.04186 0.10368 89 2PY -0.00304 -0.26301 -0.15457 0.12916 0.00580 90 2PZ -0.14209 -0.10119 0.13745 0.10976 -0.08237 91 3S -0.03784 -0.14371 -0.01314 -0.03004 -0.00881 92 3PX 0.10497 0.00991 -0.06654 -0.03171 0.05366 93 3PY 0.02414 -0.06464 -0.06137 -0.02009 0.02236 94 3PZ -0.09232 -0.01871 0.11239 0.04637 -0.06180 95 4XX 0.00019 0.01075 0.00453 -0.00693 -0.00041 96 4YY 0.00142 -0.00052 -0.00625 0.00965 0.00041 97 4ZZ -0.00030 0.00523 0.00674 -0.00535 -0.00035 98 4XY 0.01211 -0.00537 -0.00662 -0.00444 0.00627 99 4XZ 0.00450 0.00276 -0.00002 -0.00634 0.00329 100 4YZ -0.00595 -0.01154 0.01035 0.00365 -0.00606 101 12 H 1S 0.00239 0.04445 0.02142 -0.05732 0.00101 102 2S 0.03185 0.06654 0.02867 -0.06039 0.00943 103 13 H 1S 0.00040 -0.00287 -0.00197 0.00773 -0.00160 104 2S -0.00124 -0.00170 0.00048 0.00674 -0.00207 105 14 H 1S 0.01368 -0.01842 -0.00462 -0.03532 0.01408 106 2S 0.01479 -0.02554 -0.01239 -0.03452 0.01390 107 15 C 1S -0.00279 -0.00044 0.00173 0.00093 -0.00213 108 2S 0.00922 0.00272 -0.00622 -0.00801 0.00958 109 2PX 0.05146 0.00293 -0.04079 -0.05846 0.03674 110 2PY 0.00357 0.00093 -0.00057 -0.01230 0.00038 111 2PZ -0.02993 0.00098 0.02449 0.03143 -0.01354 112 3S 0.01047 -0.01771 -0.00725 -0.00069 0.00325 113 3PX 0.04121 -0.00571 -0.03194 -0.03310 0.02414 114 3PY 0.00189 -0.00349 -0.00100 -0.00880 0.00213 115 3PZ -0.02534 -0.00816 0.02541 0.02756 -0.01838 116 4XX -0.00078 -0.00012 0.00067 -0.00091 -0.00065 117 4YY 0.00072 -0.00014 -0.00036 0.00028 0.00053 118 4ZZ 0.00066 0.00036 -0.00070 0.00080 0.00017 119 4XY 0.00105 -0.00094 -0.00024 -0.00175 0.00030 120 4XZ 0.00070 -0.00017 -0.00034 -0.00040 0.00022 121 4YZ -0.00060 0.00066 0.00013 0.00122 -0.00063 122 16 H 1S -0.00048 -0.00065 0.00038 0.00320 -0.00376 123 2S 0.00047 -0.00302 0.00118 0.00396 -0.00525 124 17 C 1S -0.00556 0.00147 0.00226 0.00800 -0.00658 125 2S 0.01970 -0.00507 -0.00503 -0.01571 0.00787 126 2PX 0.03375 -0.01331 -0.01370 -0.06839 0.01348 127 2PY -0.00409 -0.00588 0.00488 0.01052 -0.00399 128 2PZ -0.00789 0.01040 -0.00191 0.04259 -0.01054 129 3S 0.01676 0.01094 -0.02674 -0.02909 0.01646 130 3PX 0.03596 -0.00931 -0.02963 -0.05970 0.02353 131 3PY 0.00114 -0.01704 0.00093 0.00353 -0.00190 132 3PZ -0.01541 0.01596 -0.00005 0.02880 -0.00726 133 4XX -0.00489 -0.00044 0.00411 0.00107 -0.00310 134 4YY 0.00181 -0.00016 -0.00048 -0.00112 0.00149 135 4ZZ 0.00371 0.00059 -0.00328 0.00022 0.00226 136 4XY -0.00028 0.00018 0.00026 0.00010 -0.00040 137 4XZ 0.00125 -0.00056 0.00009 -0.00125 0.00067 138 4YZ 0.00178 -0.00069 -0.00160 -0.00233 0.00091 139 18 H 1S -0.00053 -0.00365 0.00486 0.00173 0.00221 140 2S -0.00536 0.00530 0.00371 0.00779 0.00188 141 19 O 1S 0.00623 -0.00518 0.00573 -0.02296 0.00060 142 2S -0.01530 0.02319 -0.00648 0.04611 -0.00071 143 2PX -0.08423 -0.03691 0.04318 0.02490 -0.07007 144 2PY -0.02530 0.06544 0.02397 -0.12405 0.01453 145 2PZ 0.05348 -0.00626 -0.08835 -0.04955 0.06146 146 3S -0.03426 -0.00303 -0.05768 0.08188 -0.00445 147 3PX -0.07518 -0.02748 0.04820 0.02540 -0.06002 148 3PY -0.02380 0.04397 0.01330 -0.07914 0.00756 149 3PZ 0.05034 -0.00288 -0.07465 -0.03874 0.05117 150 4XX -0.00378 0.00281 0.00655 0.00106 -0.00246 151 4YY 0.00079 -0.00129 0.00070 -0.00623 0.00120 152 4ZZ 0.00387 0.00463 -0.00106 -0.00298 0.00196 153 4XY -0.00181 0.00516 0.00126 -0.00110 -0.00234 154 4XZ 0.00058 0.00073 -0.00010 -0.00065 0.00054 155 4YZ -0.00218 0.00313 0.00152 -0.00181 -0.00045 156 20 O 1S -0.02786 0.00293 -0.02325 0.03781 0.00221 157 2S 0.06293 0.00313 0.05768 -0.09523 -0.01009 158 2PX -0.17954 -0.02574 -0.19964 -0.04443 -0.02906 159 2PY -0.02196 0.00530 -0.02531 -0.03640 0.03595 160 2PZ -0.20255 -0.02118 -0.12300 -0.06970 -0.06386 161 3S 0.06022 -0.05747 0.02699 -0.15320 -0.00536 162 3PX -0.11647 -0.01645 -0.09763 -0.01023 -0.02297 163 3PY -0.02814 0.00149 -0.02673 -0.03216 0.01998 164 3PZ -0.10820 -0.00920 -0.08466 -0.04197 -0.03002 165 4XX -0.00497 0.00414 0.00974 0.00737 -0.00407 166 4YY -0.00281 0.00367 0.00103 0.00025 -0.00291 167 4ZZ 0.00852 0.00407 -0.00477 0.00473 0.00524 168 4XY 0.00618 -0.00753 0.00753 0.00266 0.00063 169 4XZ 0.00717 0.00034 0.00394 0.00683 0.00090 170 4YZ 0.00858 -0.00669 0.00400 0.00201 0.00227 171 21 C 1S 0.00674 -0.01022 0.00071 0.00758 0.00427 172 2S -0.01735 0.03133 0.00158 -0.01257 -0.00846 173 2PX 0.01333 -0.02615 0.01392 0.04644 0.01072 174 2PY -0.04682 0.00807 -0.03849 0.00332 -0.03917 175 2PZ 0.01206 -0.01860 -0.01030 0.03927 0.00874 176 3S -0.02508 0.04967 0.00065 -0.00133 -0.00695 177 3PX -0.00228 -0.02139 0.01316 0.02188 -0.00236 178 3PY -0.03863 0.01873 -0.02627 0.00477 -0.01546 179 3PZ 0.00722 -0.00792 -0.01460 0.01247 0.00802 180 4XX 0.00701 0.00024 0.00396 -0.00040 0.00363 181 4YY -0.00555 -0.00238 -0.00709 -0.00283 -0.00351 182 4ZZ 0.00103 0.00068 0.00471 0.00242 0.00038 183 4XY -0.00200 0.00202 -0.00515 -0.00053 0.00319 184 4XZ 0.00231 -0.00043 0.00128 -0.00278 0.00111 185 4YZ -0.00897 0.00084 -0.00230 -0.00195 -0.00329 186 22 H 1S 0.01855 0.00126 0.00806 0.00897 0.01185 187 2S 0.04060 -0.00387 -0.01032 -0.00146 0.02531 188 23 H 1S 0.01127 -0.00066 0.01562 0.01940 0.00647 189 2S 0.00594 -0.01179 0.02866 0.02312 -0.00043 76 77 78 79 80 76 3PY 0.04483 77 3PZ 0.00482 0.11035 78 4XX -0.00023 0.00363 0.00282 79 4YY 0.00218 -0.00092 -0.00129 0.00185 80 4ZZ -0.00063 -0.00161 0.00003 -0.00080 0.00200 81 4XY 0.00046 0.00552 0.00042 -0.00019 -0.00023 82 4XZ 0.00179 0.00186 0.00053 -0.00087 0.00042 83 4YZ -0.00299 -0.00279 0.00021 -0.00061 0.00047 84 10 H 1S 0.06601 -0.03232 -0.00995 0.01151 -0.00551 85 2S 0.04555 -0.03394 -0.00681 0.00817 -0.00149 86 11 C 1S 0.00466 0.00032 0.00333 -0.00383 0.00182 87 2S -0.02633 -0.00112 -0.00774 0.00656 -0.00455 88 2PX -0.02284 -0.09130 -0.00373 0.00011 0.00449 89 2PY -0.06428 -0.07723 -0.01245 0.00326 -0.00574 90 2PZ -0.01368 0.10359 -0.00374 0.01057 -0.01447 91 3S -0.00336 0.02138 -0.00329 0.00274 -0.00249 92 3PX -0.00920 -0.05781 -0.00088 -0.00338 0.00546 93 3PY -0.01033 -0.03362 -0.00294 0.00003 0.00098 94 3PZ 0.01381 0.07362 0.00060 0.00463 -0.00850 95 4XX 0.00363 0.00261 0.00066 -0.00009 0.00008 96 4YY -0.00121 -0.00445 -0.00043 0.00017 -0.00021 97 4ZZ 0.00085 0.00299 0.00035 -0.00033 0.00044 98 4XY -0.00094 -0.00607 0.00018 -0.00073 0.00046 99 4XZ 0.00086 0.00033 0.00012 0.00011 0.00019 100 4YZ -0.00111 0.00642 0.00027 -0.00046 -0.00018 101 12 H 1S 0.02091 0.01400 0.00383 -0.00329 0.00408 102 2S 0.02286 0.00364 0.00454 -0.00462 0.00472 103 13 H 1S -0.00251 -0.00069 -0.00030 -0.00015 -0.00005 104 2S -0.00186 0.00204 -0.00007 -0.00034 0.00015 105 14 H 1S 0.00959 0.00024 0.00050 -0.00029 0.00074 106 2S 0.01404 -0.00333 -0.00109 0.00085 0.00033 107 15 C 1S -0.00103 0.00087 -0.00006 -0.00011 -0.00016 108 2S 0.00245 -0.00176 0.00003 0.00008 0.00081 109 2PX 0.00972 -0.04504 0.00052 -0.00041 0.00141 110 2PY 0.01529 -0.00449 -0.00011 0.00004 0.00009 111 2PZ -0.00524 0.03438 0.00004 0.00047 -0.00001 112 3S 0.00730 -0.00765 -0.00049 0.00044 -0.00080 113 3PX 0.00732 -0.03733 -0.00018 -0.00014 0.00022 114 3PY 0.00790 -0.00109 -0.00080 0.00055 0.00012 115 3PZ -0.00315 0.02492 0.00075 0.00018 -0.00146 116 4XX 0.00045 -0.00025 0.00007 0.00001 -0.00010 117 4YY -0.00064 -0.00006 0.00001 -0.00003 0.00005 118 4ZZ -0.00022 -0.00046 -0.00009 0.00000 0.00004 119 4XY -0.00127 -0.00066 0.00034 -0.00035 0.00019 120 4XZ 0.00012 -0.00072 0.00003 -0.00001 -0.00002 121 4YZ 0.00153 -0.00010 -0.00021 0.00022 -0.00018 122 16 H 1S 0.00019 -0.00249 -0.00012 0.00000 -0.00043 123 2S 0.00068 -0.00482 0.00008 0.00000 -0.00095 124 17 C 1S 0.00321 0.00333 -0.00113 0.00025 -0.00057 125 2S -0.00480 -0.01236 0.00166 -0.00109 0.00025 126 2PX -0.01963 -0.03395 0.00860 -0.00703 0.00286 127 2PY -0.01580 0.00615 -0.00049 0.00046 -0.00061 128 2PZ 0.01970 0.00091 -0.00467 0.00407 -0.00321 129 3S -0.01033 -0.01678 -0.00113 -0.00122 0.00441 130 3PX -0.01861 -0.03051 0.00448 -0.00500 0.00432 131 3PY -0.00221 -0.00098 -0.00082 0.00075 -0.00109 132 3PZ 0.01466 0.00764 -0.00545 0.00374 -0.00062 133 4XX -0.00064 0.00292 0.00031 -0.00014 -0.00007 134 4YY 0.00010 -0.00002 -0.00009 0.00003 0.00015 135 4ZZ 0.00026 -0.00253 -0.00036 0.00010 0.00013 136 4XY 0.00072 0.00061 -0.00001 0.00000 0.00001 137 4XZ -0.00078 -0.00048 0.00015 -0.00016 0.00010 138 4YZ 0.00169 -0.00168 -0.00008 0.00006 -0.00003 139 18 H 1S -0.01459 0.00639 0.00029 -0.00022 0.00046 140 2S -0.01423 0.00841 -0.00028 -0.00004 0.00094 141 19 O 1S 0.00940 0.00259 0.00015 -0.00141 -0.00005 142 2S -0.01778 -0.00054 0.00012 0.00246 0.00006 143 2PX 0.01799 0.03872 0.00336 -0.00545 -0.00006 144 2PY 0.05361 0.05804 -0.00139 0.00919 -0.00287 145 2PZ -0.01212 -0.05974 -0.00149 -0.00211 0.00427 146 3S -0.03501 -0.03107 -0.00294 0.00350 0.00039 147 3PX 0.01377 0.03969 0.00213 -0.00238 -0.00140 148 3PY 0.03602 0.03849 -0.00147 0.00638 -0.00181 149 3PZ -0.01089 -0.05055 -0.00141 -0.00113 0.00340 150 4XX 0.00123 0.00394 0.00013 -0.00001 -0.00007 151 4YY 0.00166 0.00249 -0.00007 0.00047 -0.00031 152 4ZZ 0.00106 -0.00157 0.00037 -0.00043 0.00032 153 4XY 0.00194 0.00030 0.00039 -0.00044 0.00024 154 4XZ 0.00036 0.00030 0.00009 -0.00005 0.00008 155 4YZ 0.00072 0.00076 0.00006 0.00003 0.00005 156 20 O 1S -0.01418 0.00522 -0.00403 0.00427 -0.00265 157 2S 0.03154 -0.01352 0.01023 -0.00935 0.00636 158 2PX 0.00717 -0.03689 0.00943 0.01359 -0.02098 159 2PY 0.04500 0.02828 -0.00011 0.00276 -0.00323 160 2PZ -0.00065 -0.03271 -0.03102 0.01099 0.02003 161 3S 0.02498 -0.03218 0.00987 -0.01175 0.01032 162 3PX 0.00730 -0.00496 0.00812 0.00822 -0.01552 163 3PY 0.02866 0.01732 0.00005 0.00283 -0.00289 164 3PZ 0.00041 -0.02850 -0.02153 0.00652 0.01465 165 4XX 0.00119 0.00552 -0.00049 0.00008 0.00017 166 4YY -0.00092 -0.00013 -0.00003 0.00016 0.00006 167 4ZZ 0.00072 -0.00274 0.00064 0.00001 -0.00082 168 4XY -0.00304 0.00166 -0.00043 -0.00046 0.00059 169 4XZ 0.00048 -0.00038 0.00005 -0.00029 -0.00006 170 4YZ -0.00268 0.00035 0.00096 -0.00047 -0.00062 171 21 C 1S -0.00652 0.00004 -0.00023 -0.00047 0.00010 172 2S 0.01301 0.00507 0.00071 0.00102 -0.00048 173 2PX -0.00652 0.00786 -0.00326 -0.00039 -0.00022 174 2PY -0.01571 -0.03165 0.00002 0.00331 -0.00180 175 2PZ -0.00410 -0.00847 -0.00176 0.00051 -0.00126 176 3S 0.01630 0.01012 -0.00088 0.00169 -0.00076 177 3PX -0.00164 0.00953 0.00003 0.00012 -0.00174 178 3PY 0.00201 -0.00664 -0.00120 0.00380 -0.00236 179 3PZ -0.00365 -0.01126 -0.00369 0.00090 0.00171 180 4XX -0.00126 0.00032 -0.00069 -0.00009 0.00070 181 4YY -0.00120 -0.00464 0.00056 -0.00008 -0.00015 182 4ZZ 0.00200 0.00429 0.00031 0.00004 -0.00051 183 4XY 0.00136 0.00043 0.00012 0.00036 -0.00050 184 4XZ 0.00025 0.00115 0.00051 0.00004 -0.00035 185 4YZ 0.00095 0.00067 -0.00111 0.00031 0.00083 186 22 H 1S -0.00234 0.00000 -0.00348 -0.00035 0.00258 187 2S -0.00994 -0.01827 -0.00577 -0.00104 0.00593 188 23 H 1S 0.00809 0.01266 0.00211 -0.00009 -0.00310 189 2S 0.00779 0.02363 0.00612 -0.00047 -0.00654 81 82 83 84 85 81 4XY 0.00126 82 4XZ 0.00020 0.00157 83 4YZ 0.00040 -0.00011 0.00137 84 10 H 1S -0.00647 -0.00029 -0.01070 0.21660 85 2S -0.00626 -0.00176 -0.00806 0.14806 0.11790 86 11 C 1S -0.00133 0.00088 -0.00402 0.01676 0.01950 87 2S 0.00316 -0.00200 0.00802 -0.03513 -0.03682 88 2PX -0.01274 -0.00382 0.00556 -0.00171 0.02419 89 2PY -0.00121 -0.00434 0.00799 -0.04239 -0.06454 90 2PZ 0.00544 -0.00166 -0.00910 -0.00989 -0.02284 91 3S 0.00728 -0.00096 0.00935 -0.06134 -0.05850 92 3PX -0.00737 -0.00038 0.00365 -0.00110 0.00952 93 3PY -0.00053 -0.00155 0.00455 -0.02275 -0.01676 94 3PZ 0.00572 0.00176 -0.00713 0.00284 -0.01163 95 4XX -0.00019 -0.00002 -0.00028 0.00185 0.00235 96 4YY -0.00019 0.00003 -0.00006 0.00405 0.00147 97 4ZZ 0.00016 0.00029 -0.00029 -0.00095 0.00079 98 4XY 0.00011 0.00053 0.00060 -0.00385 -0.00292 99 4XZ -0.00017 0.00015 0.00009 -0.00007 0.00200 100 4YZ 0.00062 0.00039 0.00034 -0.00597 -0.00769 101 12 H 1S 0.00379 0.00355 0.00258 -0.00417 -0.00056 102 2S 0.00142 0.00466 0.00020 0.00311 0.00779 103 13 H 1S -0.00029 -0.00032 0.00024 -0.00111 -0.00229 104 2S -0.00035 -0.00053 0.00041 -0.00208 -0.00365 105 14 H 1S -0.00164 -0.00124 0.00269 -0.01384 -0.01168 106 2S -0.00014 -0.00013 0.00254 -0.01310 -0.01237 107 15 C 1S 0.00010 -0.00014 -0.00006 0.00014 0.00023 108 2S -0.00068 0.00000 0.00036 0.00028 0.00097 109 2PX -0.00106 0.00048 0.00027 -0.00002 0.00809 110 2PY 0.00017 0.00023 0.00022 -0.00118 -0.00981 111 2PZ 0.00023 -0.00012 0.00023 0.00074 -0.00245 112 3S 0.00036 0.00127 0.00010 -0.00337 -0.01006 113 3PX -0.00033 0.00102 -0.00017 -0.00035 0.00212 114 3PY 0.00042 0.00038 0.00004 -0.00096 -0.00306 115 3PZ 0.00085 0.00027 -0.00026 -0.00299 -0.00882 116 4XX 0.00008 -0.00001 -0.00006 -0.00003 -0.00020 117 4YY -0.00007 0.00000 0.00004 -0.00014 0.00023 118 4ZZ -0.00004 0.00001 0.00001 0.00025 0.00023 119 4XY -0.00022 -0.00020 0.00031 -0.00191 -0.00144 120 4XZ -0.00001 0.00000 -0.00002 -0.00010 -0.00020 121 4YZ 0.00019 0.00016 -0.00023 0.00121 0.00018 122 16 H 1S 0.00015 -0.00003 -0.00026 0.00010 -0.00152 123 2S 0.00055 0.00029 -0.00056 -0.00054 -0.00319 124 17 C 1S 0.00006 -0.00047 -0.00019 0.00253 0.00061 125 2S -0.00025 0.00096 0.00038 -0.00766 -0.00350 126 2PX -0.00443 -0.00409 0.00528 -0.03649 -0.02358 127 2PY 0.00052 0.00075 -0.00055 0.00068 0.01213 128 2PZ 0.00327 0.00321 -0.00404 0.02203 0.00381 129 3S -0.00121 -0.00061 0.00190 -0.00630 0.00840 130 3PX -0.00380 -0.00336 0.00500 -0.02829 -0.01033 131 3PY 0.00140 0.00126 -0.00040 -0.00384 -0.00226 132 3PZ 0.00224 0.00228 -0.00303 0.02226 0.01349 133 4XX -0.00004 -0.00024 0.00006 -0.00077 -0.00122 134 4YY -0.00005 0.00009 0.00004 -0.00010 0.00049 135 4ZZ 0.00000 0.00017 -0.00007 0.00101 0.00123 136 4XY -0.00008 -0.00002 0.00008 0.00001 -0.00058 137 4XZ -0.00003 -0.00004 0.00009 -0.00125 -0.00063 138 4YZ -0.00001 0.00003 0.00004 -0.00022 -0.00085 139 18 H 1S 0.00010 0.00034 0.00004 -0.00223 0.00956 140 2S -0.00023 -0.00017 -0.00021 0.00332 0.01432 141 19 O 1S 0.00007 0.00023 -0.00002 -0.00349 -0.00348 142 2S 0.00004 -0.00046 -0.00028 0.01076 0.01076 143 2PX 0.00431 0.00143 0.00362 -0.02290 -0.05694 144 2PY -0.00365 -0.00350 -0.00128 0.02906 0.05360 145 2PZ 0.00264 0.00262 0.00062 -0.00421 0.02071 146 3S 0.00044 -0.00232 0.00054 0.01392 0.00920 147 3PX 0.00349 0.00081 0.00149 -0.01431 -0.03959 148 3PY -0.00186 -0.00253 -0.00067 0.02068 0.03584 149 3PZ 0.00086 0.00131 0.00106 -0.00190 0.01827 150 4XX 0.00048 0.00019 -0.00017 0.00022 -0.00039 151 4YY -0.00047 -0.00016 -0.00007 0.00020 0.00181 152 4ZZ 0.00004 0.00012 0.00019 0.00006 0.00006 153 4XY -0.00002 0.00013 -0.00005 0.00117 -0.00018 154 4XZ 0.00010 0.00003 0.00022 -0.00039 -0.00048 155 4YZ 0.00012 0.00019 -0.00044 0.00138 0.00211 156 20 O 1S -0.00230 -0.00591 -0.00197 0.01524 0.01685 157 2S 0.00524 0.01364 0.00410 -0.03136 -0.03469 158 2PX 0.00437 -0.01994 -0.00208 0.01913 0.02460 159 2PY 0.01851 -0.00311 0.01521 -0.02890 -0.04229 160 2PZ -0.00478 -0.01113 0.00232 0.02957 0.05613 161 3S 0.00950 0.01313 0.01077 -0.08064 -0.07123 162 3PX 0.00503 -0.01153 -0.00115 0.00917 0.00596 163 3PY 0.01142 -0.00351 0.00916 -0.01760 -0.02297 164 3PZ -0.00342 -0.00593 0.00243 0.02202 0.03831 165 4XX 0.00017 0.00032 -0.00026 0.00317 0.00088 166 4YY -0.00104 -0.00007 -0.00108 0.00362 0.00460 167 4ZZ 0.00000 0.00000 0.00005 0.00284 0.00111 168 4XY -0.00026 0.00060 0.00007 -0.00427 -0.00348 169 4XZ -0.00008 0.00082 -0.00002 0.00212 -0.00048 170 4YZ -0.00019 0.00038 -0.00009 -0.00409 -0.00369 171 21 C 1S 0.00142 0.00067 0.00172 -0.00746 -0.00739 172 2S -0.00344 -0.00092 -0.00417 0.02023 0.02089 173 2PX 0.00477 -0.00145 0.00503 -0.01890 -0.02837 174 2PY -0.00940 -0.00283 -0.00913 0.03662 0.04309 175 2PZ 0.00213 -0.00191 0.00181 -0.00785 -0.01899 176 3S -0.00297 -0.00244 -0.00403 0.03055 0.02772 177 3PX 0.00275 -0.00036 0.00211 -0.01241 -0.01880 178 3PY -0.00293 -0.00305 -0.00360 0.02742 0.02718 179 3PZ 0.00016 -0.00031 0.00078 0.00142 0.00083 180 4XX -0.00024 0.00041 0.00001 -0.00048 0.00136 181 4YY -0.00007 -0.00009 -0.00027 0.00005 0.00036 182 4ZZ 0.00035 -0.00009 0.00034 -0.00096 -0.00276 183 4XY 0.00076 -0.00045 0.00047 0.00029 0.00018 184 4XZ -0.00014 0.00015 -0.00010 -0.00059 0.00021 185 4YZ 0.00006 -0.00019 0.00023 0.00144 0.00164 186 22 H 1S -0.00020 0.00015 0.00104 -0.00141 0.00106 187 2S -0.00109 0.00110 0.00206 -0.00423 0.00509 188 23 H 1S 0.00198 -0.00079 0.00079 -0.00634 -0.01655 189 2S 0.00363 -0.00093 0.00143 -0.01614 -0.03010 86 87 88 89 90 86 11 C 1S 2.05256 87 2S -0.06486 0.33495 88 2PX 0.01328 -0.02380 0.37170 89 2PY -0.01050 0.02025 0.05372 0.39563 90 2PZ 0.01352 -0.02316 -0.01367 0.04195 0.40003 91 3S -0.16060 0.25931 -0.07705 0.00657 -0.04059 92 3PX 0.01309 -0.03007 0.16372 0.03278 -0.08035 93 3PY -0.00944 0.00897 0.04663 0.09554 -0.01566 94 3PZ 0.00751 -0.02937 -0.09030 -0.01745 0.20515 95 4XX -0.01405 -0.00903 0.00599 -0.01025 -0.00095 96 4YY -0.01725 -0.00159 0.00207 0.00726 0.00031 97 4ZZ -0.01520 -0.00660 -0.00749 -0.00700 0.00039 98 4XY -0.00173 0.00365 -0.00814 0.00824 -0.01691 99 4XZ -0.00512 0.01140 0.00373 -0.01158 -0.00305 100 4YZ -0.00406 0.00844 -0.01662 0.00601 -0.00457 101 12 H 1S -0.07036 0.13966 -0.14970 -0.13241 -0.17117 102 2S -0.02015 0.04284 -0.10308 -0.10457 -0.13388 103 13 H 1S 0.00197 -0.00204 0.00847 0.00558 -0.00041 104 2S -0.00004 0.00109 0.01001 0.00176 -0.00742 105 14 H 1S -0.00219 0.00416 0.00887 0.01057 -0.00620 106 2S -0.00387 0.00812 0.00361 0.02126 0.00874 107 15 C 1S -0.00149 0.00235 -0.00392 -0.00188 -0.00014 108 2S 0.00294 -0.00601 0.01695 0.00328 -0.00279 109 2PX 0.00918 -0.02502 0.03244 0.01637 0.00573 110 2PY -0.00098 0.00101 -0.00266 -0.00216 -0.00199 111 2PZ -0.00532 0.01492 -0.01360 -0.00985 -0.01055 112 3S 0.00274 -0.00478 -0.01182 0.02525 0.01532 113 3PX 0.00748 -0.01836 0.01465 0.02186 0.01152 114 3PY -0.00077 0.00230 -0.00556 0.00181 0.00637 115 3PZ -0.00407 0.01060 -0.02560 -0.00351 0.00635 116 4XX -0.00018 -0.00012 -0.00148 -0.00031 0.00170 117 4YY 0.00012 -0.00020 0.00166 0.00031 -0.00041 118 4ZZ -0.00045 0.00055 0.00084 -0.00029 -0.00095 119 4XY -0.00008 0.00026 0.00392 0.00035 -0.00513 120 4XZ 0.00035 -0.00083 0.00085 0.00050 0.00083 121 4YZ -0.00005 -0.00005 -0.00278 -0.00039 0.00344 122 16 H 1S 0.00074 -0.00123 -0.00072 0.00041 0.00469 123 2S 0.00009 -0.00074 -0.00826 0.00099 0.00901 124 17 C 1S -0.00095 0.00126 -0.00423 0.00050 0.00307 125 2S 0.00156 -0.00241 0.01175 0.00006 -0.00702 126 2PX 0.00566 -0.01514 0.07841 0.00722 -0.07938 127 2PY -0.00202 0.00514 -0.01387 -0.00110 0.01147 128 2PZ -0.00320 0.01004 -0.05114 -0.00823 0.04941 129 3S 0.00181 -0.00139 0.03946 -0.00915 -0.04965 130 3PX 0.00340 -0.00828 0.07461 0.00940 -0.07964 131 3PY -0.00232 0.00546 -0.02005 0.01196 0.02236 132 3PZ -0.00191 0.00622 -0.03667 -0.01006 0.03467 133 4XX -0.00030 0.00044 -0.00142 -0.00106 -0.00027 134 4YY -0.00012 0.00000 0.00099 0.00024 -0.00009 135 4ZZ -0.00015 0.00015 0.00105 0.00078 -0.00026 136 4XY -0.00015 0.00049 0.00039 -0.00022 -0.00124 137 4XZ 0.00019 -0.00034 0.00151 -0.00030 -0.00127 138 4YZ 0.00011 -0.00030 0.00023 0.00112 0.00093 139 18 H 1S -0.00006 0.00064 -0.00030 -0.00101 0.00121 140 2S 0.00026 -0.00060 0.00291 -0.00515 -0.00442 141 19 O 1S 0.00501 -0.00594 -0.02596 0.01750 -0.02058 142 2S -0.00809 0.00738 0.05695 -0.05050 0.04560 143 2PX 0.04575 -0.09894 -0.12893 0.15288 -0.13198 144 2PY -0.04336 0.08859 0.15055 -0.12164 0.09185 145 2PZ 0.02807 -0.05287 -0.13612 0.09070 -0.03245 146 3S 0.01105 -0.02468 0.06287 0.01746 0.05721 147 3PX 0.02170 -0.04926 -0.08364 0.08020 -0.05556 148 3PY -0.02830 0.05729 0.09427 -0.07711 0.06251 149 3PZ 0.01098 -0.01901 -0.06136 0.04866 -0.02525 150 4XX -0.00156 0.00237 -0.00976 -0.00743 0.00220 151 4YY -0.00376 0.00635 0.01111 -0.00231 0.00583 152 4ZZ 0.00074 -0.00185 -0.00266 -0.00289 -0.01042 153 4XY 0.00548 -0.01016 -0.00568 0.00293 -0.01010 154 4XZ -0.00323 0.00469 -0.00038 -0.00337 -0.00454 155 4YZ 0.00307 -0.00544 -0.00968 -0.00028 0.00350 156 20 O 1S -0.00171 0.00469 0.00484 -0.00092 0.00924 157 2S 0.00703 -0.01492 -0.01470 -0.01018 -0.02179 158 2PX -0.00923 0.02130 -0.06977 0.02857 0.07729 159 2PY -0.01996 0.04824 0.01132 0.01791 0.04371 160 2PZ -0.01060 0.02579 0.06316 0.06737 -0.05028 161 3S -0.00334 -0.00361 -0.01906 0.04216 -0.05556 162 3PX -0.00678 0.01536 -0.06383 0.01263 0.07282 163 3PY -0.01248 0.03341 0.00855 0.00904 0.03452 164 3PZ -0.00675 0.01737 0.05884 0.05059 -0.04623 165 4XX 0.00055 -0.00041 -0.00361 -0.00355 0.00510 166 4YY 0.00183 -0.00334 -0.00181 -0.00482 -0.00086 167 4ZZ 0.00036 0.00013 0.00353 -0.00044 -0.00144 168 4XY -0.00073 0.00160 0.00264 0.00412 0.00054 169 4XZ -0.00040 0.00090 0.00212 0.00291 0.00103 170 4YZ -0.00054 0.00098 -0.00021 0.00261 0.00244 171 21 C 1S -0.00297 0.00555 0.00870 0.00634 0.00589 172 2S 0.00627 -0.01586 -0.02411 -0.02234 -0.01459 173 2PX -0.01062 0.02591 0.02457 0.00441 0.03199 174 2PY 0.00269 -0.00718 0.01801 -0.03254 0.02584 175 2PZ -0.00840 0.02059 0.03995 -0.00007 0.01690 176 3S 0.00982 -0.01169 -0.03387 -0.03514 -0.02789 177 3PX -0.00755 0.01307 0.00895 0.00714 0.03088 178 3PY 0.00215 -0.00243 0.01896 -0.01659 0.03132 179 3PZ -0.00606 0.01113 0.02840 0.00669 0.01269 180 4XX -0.00106 0.00269 0.00566 -0.00366 0.00433 181 4YY 0.00195 -0.00429 -0.00906 0.00539 -0.00378 182 4ZZ -0.00107 0.00208 0.00602 -0.00202 0.00151 183 4XY -0.00017 0.00035 -0.00361 0.00158 0.00224 184 4XZ -0.00013 0.00053 0.00301 -0.00060 0.00319 185 4YZ 0.00077 -0.00180 -0.00123 0.00487 -0.00409 186 22 H 1S -0.00346 0.00861 0.01501 -0.00841 0.00543 187 2S -0.00360 0.00962 0.03711 0.00247 -0.00913 188 23 H 1S -0.00382 0.00863 0.01291 -0.01094 0.01009 189 2S -0.00397 0.00857 0.00934 -0.00969 0.02694 91 92 93 94 95 91 3S 0.26505 92 3PX -0.04020 0.09528 93 3PY 0.01386 0.02448 0.04239 94 3PZ -0.00906 -0.07406 -0.02217 0.14176 95 4XX -0.00538 0.00220 -0.00098 0.00121 0.00168 96 4YY -0.00317 0.00162 -0.00020 -0.00114 -0.00047 97 4ZZ -0.00346 -0.00324 -0.00138 0.00108 -0.00006 98 4XY 0.00593 0.00034 0.00338 -0.00685 -0.00075 99 4XZ 0.00735 0.00007 -0.00093 -0.00289 0.00016 100 4YZ 0.01203 -0.00535 -0.00012 0.00174 -0.00016 101 12 H 1S 0.14311 -0.04659 -0.02882 -0.05193 -0.00160 102 2S 0.05576 -0.02380 -0.01836 -0.03315 0.00100 103 13 H 1S -0.01490 0.00894 0.00231 -0.00104 0.00011 104 2S -0.01023 0.00997 0.00178 -0.00599 0.00008 105 14 H 1S 0.02550 0.00800 0.01524 -0.00064 -0.00034 106 2S 0.03455 0.00159 0.01955 0.01230 -0.00039 107 15 C 1S 0.00273 -0.00371 -0.00075 0.00209 -0.00065 108 2S -0.00655 0.00709 0.00798 -0.00835 0.00079 109 2PX -0.02546 0.01251 0.03573 0.01765 0.00350 110 2PY 0.01587 0.00301 0.00428 0.00623 -0.00006 111 2PZ 0.02197 -0.01104 -0.01969 -0.02769 -0.00205 112 3S 0.00694 -0.00501 0.00905 0.01550 -0.00070 113 3PX -0.01783 0.00652 0.02364 0.02356 0.00190 114 3PY 0.01158 -0.00325 0.00399 0.00990 0.00024 115 3PZ 0.01824 -0.01310 -0.01730 -0.00330 -0.00188 116 4XX 0.00024 -0.00074 0.00031 0.00213 0.00009 117 4YY -0.00115 0.00081 0.00003 -0.00110 -0.00003 118 4ZZ 0.00033 0.00057 -0.00073 -0.00103 -0.00012 119 4XY -0.00018 0.00313 0.00048 -0.00501 -0.00015 120 4XZ -0.00062 0.00050 0.00020 0.00061 0.00006 121 4YZ 0.00028 -0.00178 -0.00036 0.00405 0.00012 122 16 H 1S -0.00366 0.00235 -0.00139 0.00673 0.00012 123 2S -0.00084 -0.00136 -0.00383 0.01321 -0.00001 124 17 C 1S 0.00413 -0.00259 0.00048 0.00304 -0.00038 125 2S -0.00757 0.00871 -0.00062 -0.00487 0.00047 126 2PX -0.02376 0.06080 0.02452 -0.06861 0.00033 127 2PY -0.00487 -0.01111 -0.01120 0.00819 -0.00043 128 2PZ 0.01250 -0.03346 -0.02213 0.05430 0.00011 129 3S -0.01485 0.02353 0.00411 -0.04446 -0.00005 130 3PX -0.01583 0.05170 0.02340 -0.07165 -0.00044 131 3PY 0.00815 -0.01357 -0.00136 0.02220 -0.00025 132 3PZ 0.00868 -0.02751 -0.01319 0.03596 0.00029 133 4XX 0.00072 -0.00014 -0.00075 -0.00106 -0.00007 134 4YY 0.00035 0.00009 0.00071 -0.00040 0.00000 135 4ZZ -0.00083 0.00034 0.00038 0.00064 -0.00002 136 4XY 0.00157 0.00067 -0.00026 -0.00105 -0.00009 137 4XZ -0.00084 0.00106 -0.00011 -0.00119 0.00002 138 4YZ 0.00098 0.00034 0.00155 0.00203 0.00008 139 18 H 1S -0.00818 -0.00392 -0.00462 -0.00527 -0.00004 140 2S -0.01173 -0.00283 -0.00547 -0.01169 -0.00004 141 19 O 1S 0.03457 0.00712 0.00975 0.00967 -0.00185 142 2S -0.08794 -0.01988 -0.01874 -0.02185 0.00526 143 2PX -0.01473 -0.02207 0.03706 -0.01546 0.01417 144 2PY 0.08946 0.02023 0.02978 0.03139 0.01612 145 2PZ -0.05505 -0.06097 0.04685 -0.03393 -0.01639 146 3S -0.13537 -0.01965 -0.00854 -0.02989 0.00205 147 3PX 0.00462 -0.02011 0.01410 0.00984 0.01011 148 3PY 0.05937 0.01036 0.02035 0.02159 0.01023 149 3PZ -0.02953 -0.02830 0.02951 -0.03280 -0.01184 150 4XX 0.00374 -0.00475 -0.00318 0.00357 -0.00026 151 4YY 0.00578 0.00270 0.00261 0.00175 0.00090 152 4ZZ 0.00057 0.00121 -0.00053 -0.00442 -0.00006 153 4XY -0.00536 0.00022 0.00062 -0.00232 0.00075 154 4XZ 0.00327 -0.00046 -0.00055 -0.00253 0.00023 155 4YZ -0.00479 -0.00516 0.00027 0.00253 -0.00042 156 20 O 1S -0.02230 -0.00180 -0.00934 -0.00199 -0.00007 157 2S 0.04554 0.00465 0.01618 0.00764 0.00031 158 2PX 0.04427 -0.07432 0.00019 0.05044 0.00256 159 2PY 0.11648 -0.03029 0.04695 0.01398 0.00088 160 2PZ 0.03071 0.04035 0.05229 -0.06416 -0.00322 161 3S 0.08219 0.00744 0.04702 -0.01439 -0.00141 162 3PX 0.03295 -0.06203 -0.00510 0.04784 0.00179 163 3PY 0.07744 -0.02135 0.03010 0.01190 0.00097 164 3PZ 0.01714 0.03654 0.03922 -0.05265 -0.00224 165 4XX -0.00046 -0.00179 -0.00223 0.00323 -0.00013 166 4YY -0.00664 0.00012 -0.00315 0.00034 0.00024 167 4ZZ -0.00137 0.00114 -0.00081 -0.00073 0.00011 168 4XY -0.00093 0.00237 0.00077 -0.00070 -0.00026 169 4XZ -0.00021 0.00175 -0.00003 0.00069 -0.00019 170 4YZ -0.00116 -0.00022 -0.00066 0.00161 -0.00003 171 21 C 1S 0.00610 0.00506 0.00449 0.00269 -0.00096 172 2S -0.01075 -0.00820 -0.00969 -0.00017 0.00238 173 2PX 0.03763 0.01094 -0.01198 0.01204 -0.00533 174 2PY -0.03474 0.01577 -0.03354 0.01851 -0.00128 175 2PZ 0.02720 0.02491 -0.01594 0.00434 -0.00422 176 3S 0.00076 -0.00592 -0.01463 -0.00146 0.00115 177 3PX 0.01821 -0.00186 -0.00411 0.01598 -0.00062 178 3PY -0.01323 0.00162 -0.00905 0.01526 0.00127 179 3PZ 0.00385 0.01270 0.00043 -0.00423 -0.00318 180 4XX -0.00102 0.00178 0.00013 -0.00056 -0.00068 181 4YY -0.00353 -0.00318 0.00031 -0.00057 -0.00022 182 4ZZ 0.00384 0.00177 -0.00018 0.00148 0.00100 183 4XY 0.00069 -0.00463 0.00237 -0.00025 -0.00005 184 4XZ -0.00151 -0.00072 0.00147 0.00086 0.00064 185 4YZ -0.00141 -0.00076 0.00364 -0.00310 0.00043 186 22 H 1S 0.00646 0.00850 -0.00440 -0.00424 -0.00334 187 2S -0.00353 0.02168 0.00501 -0.02324 -0.00573 188 23 H 1S 0.02197 0.00596 -0.01068 0.00978 0.00117 189 2S 0.02699 -0.00146 -0.01254 0.02488 0.00388 96 97 98 99 100 96 4YY 0.00107 97 4ZZ -0.00019 0.00115 98 4XY -0.00010 0.00041 0.00215 99 4XZ -0.00052 0.00024 0.00004 0.00127 100 4YZ -0.00033 -0.00015 0.00081 -0.00029 0.00207 101 12 H 1S -0.00422 0.00277 0.01004 0.00816 0.01003 102 2S -0.00379 0.00327 0.00864 0.00486 0.00622 103 13 H 1S 0.00061 -0.00003 0.00006 -0.00005 -0.00029 104 2S 0.00038 0.00003 -0.00022 0.00026 0.00014 105 14 H 1S 0.00024 -0.00028 0.00111 0.00036 -0.00006 106 2S 0.00027 -0.00084 0.00110 0.00001 -0.00010 107 15 C 1S -0.00017 -0.00010 0.00025 0.00000 0.00048 108 2S 0.00006 -0.00021 -0.00040 -0.00002 -0.00100 109 2PX -0.00030 -0.00314 0.00160 -0.00111 -0.00396 110 2PY 0.00017 0.00011 -0.00003 0.00047 0.00004 111 2PZ 0.00003 0.00189 -0.00108 0.00047 0.00257 112 3S 0.00124 -0.00071 0.00088 -0.00128 0.00016 113 3PX 0.00042 -0.00244 0.00169 -0.00125 -0.00244 114 3PY -0.00012 -0.00029 0.00017 0.00002 0.00020 115 3PZ 0.00039 0.00129 -0.00067 -0.00012 0.00247 116 4XX -0.00006 -0.00005 -0.00001 -0.00004 0.00001 117 4YY 0.00005 0.00002 -0.00002 0.00002 -0.00008 118 4ZZ 0.00004 0.00009 0.00003 0.00008 -0.00006 119 4XY 0.00002 0.00012 0.00003 0.00011 -0.00004 120 4XZ 0.00002 -0.00003 -0.00003 -0.00005 -0.00008 121 4YZ -0.00001 -0.00007 -0.00003 -0.00003 0.00005 122 16 H 1S 0.00010 0.00008 -0.00018 0.00002 -0.00021 123 2S 0.00016 0.00000 0.00011 -0.00019 0.00006 124 17 C 1S -0.00010 -0.00022 0.00010 -0.00013 0.00035 125 2S 0.00018 0.00015 0.00040 0.00038 -0.00068 126 2PX -0.00039 0.00020 0.00099 0.00077 -0.00257 127 2PY -0.00015 0.00017 0.00037 -0.00013 0.00058 128 2PZ 0.00050 -0.00001 0.00027 -0.00013 0.00119 129 3S -0.00039 0.00119 0.00056 0.00162 -0.00238 130 3PX -0.00029 0.00041 0.00147 0.00107 -0.00291 131 3PY 0.00018 -0.00058 0.00064 -0.00071 0.00082 132 3PZ -0.00003 0.00007 -0.00026 -0.00003 0.00064 133 4XX -0.00006 0.00011 -0.00020 -0.00001 0.00023 134 4YY 0.00000 -0.00002 0.00005 0.00002 -0.00007 135 4ZZ 0.00007 -0.00006 0.00020 0.00003 -0.00019 136 4XY 0.00004 0.00007 -0.00001 0.00007 0.00005 137 4XZ -0.00002 0.00005 0.00002 0.00003 -0.00005 138 4YZ 0.00003 -0.00012 0.00009 -0.00001 -0.00009 139 18 H 1S -0.00022 0.00018 -0.00012 -0.00009 0.00013 140 2S -0.00033 0.00031 -0.00034 -0.00004 -0.00006 141 19 O 1S -0.00166 0.00126 0.00635 -0.00225 0.00484 142 2S 0.00385 -0.00240 -0.01486 0.00525 -0.01097 143 2PX -0.00664 -0.00581 0.00625 -0.01115 0.02278 144 2PY -0.01927 0.00273 -0.00596 0.01788 -0.00319 145 2PZ -0.00163 0.01949 0.02171 0.00403 -0.00643 146 3S 0.00950 -0.00425 -0.01729 0.00064 -0.01467 147 3PX -0.00394 -0.00541 0.00068 -0.00734 0.01517 148 3PY -0.01243 0.00189 -0.00407 0.01142 -0.00224 149 3PZ 0.00003 0.01232 0.01343 0.00371 -0.00658 150 4XX 0.00002 0.00023 0.00001 0.00002 0.00025 151 4YY -0.00112 0.00002 -0.00016 0.00101 0.00004 152 4ZZ 0.00000 0.00015 0.00054 -0.00007 0.00021 153 4XY -0.00026 -0.00009 0.00037 -0.00058 0.00076 154 4XZ -0.00009 -0.00015 -0.00007 0.00031 0.00015 155 4YZ -0.00029 0.00102 0.00064 0.00020 -0.00020 156 20 O 1S -0.00086 -0.00043 -0.00047 -0.00005 -0.00063 157 2S 0.00139 0.00094 0.00071 0.00004 0.00109 158 2PX 0.00013 -0.00482 -0.00719 -0.00285 -0.00390 159 2PY -0.00291 -0.00138 -0.00274 -0.00032 -0.00238 160 2PZ -0.00035 0.00044 -0.00600 -0.00080 -0.00647 161 3S 0.00195 0.00036 0.00240 -0.00158 0.00158 162 3PX -0.00016 -0.00278 -0.00517 -0.00195 -0.00119 163 3PY -0.00250 -0.00087 -0.00229 0.00013 -0.00187 164 3PZ 0.00003 0.00021 -0.00298 -0.00017 -0.00478 165 4XX 0.00008 0.00012 -0.00036 -0.00013 0.00020 166 4YY -0.00017 0.00026 -0.00001 0.00024 0.00002 167 4ZZ 0.00019 -0.00029 0.00018 0.00001 -0.00017 168 4XY -0.00003 0.00012 0.00034 0.00008 0.00037 169 4XZ 0.00030 -0.00014 0.00019 -0.00006 0.00019 170 4YZ -0.00003 -0.00003 0.00042 0.00011 0.00038 171 21 C 1S 0.00167 -0.00126 -0.00125 -0.00058 -0.00066 172 2S -0.00384 0.00274 0.00262 0.00200 0.00156 173 2PX 0.00609 -0.00459 -0.00281 -0.00523 -0.00178 174 2PY 0.00526 -0.00312 -0.00590 -0.00145 -0.00375 175 2PZ 0.00610 -0.00478 -0.00453 -0.00477 -0.00151 176 3S -0.00361 0.00253 0.00371 0.00090 0.00248 177 3PX 0.00216 -0.00292 -0.00275 -0.00216 -0.00003 178 3PY 0.00073 -0.00146 -0.00418 0.00014 -0.00273 179 3PZ 0.00269 -0.00048 -0.00154 -0.00069 -0.00296 180 4XX -0.00001 0.00062 0.00027 0.00059 -0.00074 181 4YY 0.00044 0.00003 0.00012 -0.00042 0.00006 182 4ZZ -0.00038 -0.00071 -0.00061 -0.00005 0.00052 183 4XY -0.00034 0.00044 0.00023 0.00027 -0.00036 184 4XZ -0.00060 0.00016 -0.00008 0.00062 -0.00002 185 4YZ -0.00040 0.00014 -0.00010 0.00006 0.00010 186 22 H 1S 0.00127 0.00082 0.00134 -0.00012 -0.00215 187 2S 0.00255 0.00204 0.00229 0.00067 -0.00482 188 23 H 1S 0.00011 -0.00242 -0.00173 -0.00157 0.00189 189 2S -0.00009 -0.00476 -0.00394 -0.00247 0.00361 101 102 103 104 105 101 12 H 1S 0.21278 102 2S 0.14048 0.11155 103 13 H 1S -0.00307 0.00497 0.21694 104 2S 0.00065 0.00642 0.17594 0.16467 105 14 H 1S -0.00025 0.00223 0.00381 0.00511 0.21694 106 2S -0.00539 -0.00187 0.00536 0.00873 0.17187 107 15 C 1S 0.00210 0.00384 0.01305 0.01535 -0.00858 108 2S -0.00742 -0.00651 -0.02702 -0.02696 0.01924 109 2PX -0.02039 0.01269 -0.00940 -0.01424 0.01255 110 2PY 0.00236 0.00482 0.04391 0.08807 0.03506 111 2PZ 0.01052 -0.02405 -0.00574 0.00294 0.01118 112 3S -0.00966 -0.00580 -0.05048 -0.04749 0.04535 113 3PX -0.01696 0.01063 -0.00812 -0.01373 0.00637 114 3PY 0.00056 0.00218 0.00988 0.01987 0.02849 115 3PZ 0.00722 -0.01322 -0.00125 0.00193 0.00413 116 4XX 0.00009 0.00089 -0.00199 -0.00216 -0.00100 117 4YY -0.00060 -0.00053 0.00970 0.00897 0.00006 118 4ZZ 0.00019 -0.00038 -0.00386 -0.00402 -0.00129 119 4XY 0.00033 -0.00029 0.00076 0.00278 -0.00113 120 4XZ -0.00105 -0.00051 -0.00416 -0.00493 -0.00101 121 4YZ -0.00002 0.00090 0.00187 0.00367 -0.00076 122 16 H 1S -0.00134 0.00373 -0.02366 -0.02992 -0.00990 123 2S -0.00044 0.00455 -0.02673 -0.03575 -0.02076 124 17 C 1S 0.00072 0.00038 -0.00854 -0.01224 0.01262 125 2S -0.00183 0.00009 0.01924 0.02655 -0.02495 126 2PX -0.00463 0.00640 -0.01171 -0.01904 -0.02931 127 2PY 0.00309 0.00083 -0.03590 -0.07241 -0.02361 128 2PZ 0.00581 0.00240 -0.00660 -0.01250 -0.02434 129 3S 0.00581 0.00198 0.04651 0.05488 -0.05407 130 3PX -0.00202 0.00185 -0.01435 -0.01689 -0.01581 131 3PY -0.00162 -0.00014 -0.02672 -0.04165 -0.00637 132 3PZ 0.00507 0.00167 -0.01205 -0.01486 -0.00850 133 4XX 0.00075 -0.00024 0.00015 0.00003 0.00053 134 4YY -0.00026 -0.00030 -0.00201 -0.00172 0.00350 135 4ZZ -0.00013 0.00084 -0.00031 -0.00108 -0.00024 136 4XY 0.00042 -0.00037 0.00085 0.00152 0.00592 137 4XZ -0.00008 0.00003 0.00019 0.00009 -0.00045 138 4YZ -0.00053 0.00084 0.00083 0.00131 0.00686 139 18 H 1S -0.00010 -0.00290 -0.00977 -0.02069 -0.02250 140 2S 0.00103 -0.00332 -0.02139 -0.03145 -0.02572 141 19 O 1S 0.01533 0.01762 -0.00016 0.00005 0.00022 142 2S -0.03211 -0.03637 0.00020 0.00072 -0.00069 143 2PX 0.02873 0.04606 -0.00066 0.00236 -0.00365 144 2PY 0.00502 0.00535 0.00101 0.00410 -0.00597 145 2PZ 0.03176 0.04367 0.00088 -0.00495 0.00797 146 3S -0.07911 -0.07312 0.00143 -0.00035 -0.00246 147 3PX 0.01518 0.02189 -0.00229 -0.00018 -0.00397 148 3PY 0.00205 0.00150 -0.00014 0.00182 -0.00601 149 3PZ 0.01903 0.02277 0.00064 -0.00325 0.00640 150 4XX 0.00515 0.00294 -0.00031 -0.00038 -0.00039 151 4YY -0.00110 -0.00049 0.00005 0.00024 0.00003 152 4ZZ 0.00498 0.00404 -0.00018 0.00008 0.00013 153 4XY 0.00159 0.00346 -0.00001 0.00010 -0.00022 154 4XZ 0.00458 0.00253 0.00002 0.00017 0.00004 155 4YZ 0.00094 0.00223 -0.00004 -0.00033 0.00001 156 20 O 1S -0.00323 -0.00317 0.00014 0.00100 0.00155 157 2S 0.01055 0.01104 -0.00020 -0.00201 -0.00329 158 2PX -0.02349 -0.05361 0.00074 0.00145 0.01024 159 2PY -0.01520 -0.04234 0.00098 -0.00019 -0.00211 160 2PZ -0.02654 -0.03346 0.00318 0.00171 -0.00710 161 3S 0.01182 0.00592 -0.00114 -0.00468 -0.00470 162 3PX -0.01447 -0.03625 0.00081 0.00174 0.00743 163 3PY -0.01136 -0.02980 0.00148 0.00093 -0.00250 164 3PZ -0.01864 -0.02055 0.00240 0.00129 -0.00413 165 4XX -0.00015 -0.00031 0.00007 0.00016 -0.00063 166 4YY 0.00160 0.00288 0.00002 0.00022 0.00039 167 4ZZ -0.00042 -0.00027 0.00002 0.00006 0.00045 168 4XY -0.00062 0.00069 -0.00001 -0.00007 -0.00026 169 4XZ -0.00113 -0.00019 0.00003 -0.00005 -0.00050 170 4YZ -0.00012 0.00070 -0.00004 0.00001 0.00107 171 21 C 1S -0.00780 -0.00758 -0.00004 -0.00051 -0.00019 172 2S 0.02112 0.02287 -0.00004 0.00079 -0.00002 173 2PX -0.02663 -0.03893 -0.00021 -0.00167 -0.00145 174 2PY -0.02057 -0.01603 -0.00021 -0.00024 0.00124 175 2PZ -0.02692 -0.03661 0.00115 0.00171 0.00239 176 3S 0.03287 0.03014 0.00079 0.00246 0.00021 177 3PX -0.01756 -0.02203 -0.00068 -0.00176 -0.00032 178 3PY -0.01917 -0.01629 -0.00015 -0.00052 -0.00084 179 3PZ -0.01751 -0.01859 0.00123 0.00068 -0.00050 180 4XX -0.00100 -0.00029 0.00004 -0.00021 -0.00033 181 4YY 0.00074 0.00069 0.00008 0.00000 0.00036 182 4ZZ -0.00114 -0.00142 0.00004 0.00034 -0.00015 183 4XY 0.00032 -0.00067 0.00008 0.00004 0.00030 184 4XZ -0.00055 0.00054 0.00013 0.00024 0.00034 185 4YZ 0.00024 0.00075 0.00008 0.00002 -0.00063 186 22 H 1S -0.00356 -0.00554 -0.00015 -0.00136 -0.00166 187 2S -0.00878 -0.00764 0.00059 -0.00109 -0.00181 188 23 H 1S -0.00435 -0.00990 0.00003 0.00123 0.00109 189 2S -0.01073 -0.01688 -0.00072 0.00095 0.00155 106 107 108 109 110 106 2S 0.16175 107 15 C 1S -0.01217 2.05291 108 2S 0.02543 -0.06217 0.32522 109 2PX 0.03241 0.00023 0.00297 0.36869 110 2PY 0.06756 0.00287 -0.00350 -0.00308 0.41324 111 2PZ 0.01918 -0.00014 0.00641 0.03602 -0.00673 112 3S 0.05426 -0.16155 0.24353 -0.00812 0.03093 113 3PX 0.01797 0.00464 -0.02298 0.18774 0.01237 114 3PY 0.04297 -0.00318 0.00479 0.01398 0.13041 115 3PZ 0.00557 0.00721 -0.02561 -0.05540 0.01289 116 4XX -0.00119 -0.01457 -0.00904 0.00300 -0.00138 117 4YY 0.00051 -0.01610 -0.00455 0.00548 0.00637 118 4ZZ -0.00214 -0.01686 -0.00402 -0.01287 -0.00266 119 4XY -0.00195 -0.00014 0.00012 -0.00590 0.00992 120 4XZ -0.00123 -0.00520 0.01045 -0.00561 -0.00278 121 4YZ 0.00053 -0.00012 -0.00038 -0.00070 0.01132 122 16 H 1S -0.02040 -0.06038 0.11312 -0.15669 -0.02791 123 2S -0.02931 -0.01314 0.02435 -0.14230 -0.02546 124 17 C 1S 0.01434 0.01485 -0.02908 -0.01693 -0.06811 125 2S -0.02451 -0.02856 0.04896 0.03379 0.14292 126 2PX -0.06449 0.02039 -0.04200 0.06639 -0.08910 127 2PY -0.05589 0.06801 -0.13979 -0.07198 -0.26695 128 2PZ -0.02765 0.01770 -0.04378 -0.08216 -0.07241 129 3S -0.04853 -0.00242 0.03419 0.03915 0.10244 130 3PX -0.03232 0.00256 -0.00026 0.05628 -0.05506 131 3PY -0.00897 0.01364 -0.04552 -0.01276 -0.07478 132 3PZ -0.00101 0.00073 -0.00145 -0.03181 -0.05056 133 4XX -0.00146 0.00153 -0.00389 -0.00685 -0.00522 134 4YY 0.00499 -0.00567 0.01007 0.00667 0.00137 135 4ZZ -0.00100 0.00163 -0.00429 -0.00112 -0.00562 136 4XY 0.00540 -0.00274 0.00493 -0.00865 0.00552 137 4XZ -0.00255 -0.00033 0.00014 -0.00295 -0.00063 138 4YZ 0.00730 -0.00316 0.00571 0.00282 0.00747 139 18 H 1S -0.02977 0.01210 -0.02522 0.00354 -0.04931 140 2S -0.03581 0.01446 -0.02513 0.00456 -0.10137 141 19 O 1S -0.00047 0.00013 -0.00087 -0.00316 0.00010 142 2S 0.00045 -0.00048 0.00158 0.00512 0.00039 143 2PX 0.00293 0.00092 -0.00777 -0.01243 -0.00213 144 2PY -0.00313 -0.00005 0.00352 0.00011 0.00006 145 2PZ 0.00608 0.00123 -0.00035 0.00344 0.00317 146 3S 0.00171 -0.00001 0.00664 0.02517 -0.00385 147 3PX 0.00196 0.00074 -0.00723 -0.01242 -0.00189 148 3PY -0.00338 0.00012 0.00280 0.00050 -0.00174 149 3PZ 0.00412 0.00017 0.00000 -0.00090 0.00265 150 4XX -0.00019 0.00003 -0.00071 -0.00171 0.00008 151 4YY 0.00002 -0.00017 0.00002 -0.00037 0.00001 152 4ZZ -0.00041 -0.00008 -0.00021 -0.00120 -0.00004 153 4XY -0.00034 -0.00008 -0.00023 -0.00017 0.00001 154 4XZ 0.00005 0.00018 -0.00019 -0.00012 0.00016 155 4YZ -0.00002 0.00001 -0.00029 -0.00056 0.00031 156 20 O 1S -0.00415 -0.00013 0.00053 -0.00134 0.00032 157 2S 0.00831 0.00032 -0.00115 0.00069 -0.00161 158 2PX 0.00791 0.00093 -0.00447 -0.02665 -0.00027 159 2PY 0.02023 0.00087 -0.00068 -0.00399 -0.00175 160 2PZ 0.00660 -0.00034 0.00397 0.01922 -0.00285 161 3S 0.01605 0.00088 -0.00433 0.01605 0.00143 162 3PX 0.00516 0.00080 -0.00326 -0.02832 -0.00244 163 3PY 0.01102 0.00076 -0.00087 -0.00474 -0.00167 164 3PZ 0.00602 -0.00070 0.00442 0.01665 -0.00229 165 4XX -0.00069 0.00011 -0.00005 -0.00182 -0.00033 166 4YY -0.00102 -0.00001 0.00014 -0.00083 -0.00025 167 4ZZ -0.00001 0.00004 0.00011 0.00029 -0.00032 168 4XY -0.00027 -0.00001 0.00003 0.00087 0.00002 169 4XZ -0.00013 0.00002 -0.00009 0.00067 0.00002 170 4YZ 0.00023 -0.00005 0.00002 -0.00037 0.00027 171 21 C 1S 0.00064 -0.00017 0.00039 0.00121 -0.00081 172 2S -0.00380 0.00043 -0.00115 -0.00339 0.00127 173 2PX 0.00526 -0.00048 0.00154 0.00422 -0.00152 174 2PY -0.00781 -0.00104 0.00157 -0.00028 0.00014 175 2PZ 0.00413 -0.00018 0.00039 0.00583 -0.00006 176 3S -0.00498 0.00087 -0.00155 -0.00572 0.00514 177 3PX 0.00357 0.00018 -0.00067 0.00323 -0.00094 178 3PY -0.00243 -0.00039 0.00051 0.00141 0.00065 179 3PZ 0.00222 0.00003 0.00040 0.00749 0.00042 180 4XX -0.00025 -0.00006 0.00046 0.00119 -0.00008 181 4YY 0.00009 0.00007 -0.00034 -0.00082 0.00001 182 4ZZ 0.00023 -0.00003 -0.00008 -0.00005 -0.00006 183 4XY 0.00072 0.00008 0.00000 -0.00065 0.00005 184 4XZ 0.00011 0.00001 0.00002 0.00010 0.00018 185 4YZ 0.00031 0.00005 -0.00005 0.00067 -0.00009 186 22 H 1S 0.00022 -0.00031 0.00180 0.00490 -0.00033 187 2S 0.00052 -0.00075 0.00364 0.01053 -0.00096 188 23 H 1S 0.00154 0.00008 -0.00071 -0.00154 0.00038 189 2S 0.00185 -0.00030 -0.00069 -0.00640 -0.00251 111 112 113 114 115 111 2PZ 0.38874 112 3S -0.03110 0.23181 113 3PX -0.06999 -0.00174 0.12417 114 3PY -0.00186 0.01830 0.01325 0.04878 115 3PZ 0.15252 -0.01972 -0.05772 0.00084 0.08234 116 4XX -0.00952 -0.00426 0.00453 -0.00043 -0.00338 117 4YY 0.01024 -0.00608 0.00027 0.00169 0.00311 118 4ZZ -0.00751 0.00002 -0.00424 -0.00113 -0.00005 119 4XY -0.00063 0.00005 -0.00332 0.00146 0.00121 120 4XZ -0.00997 0.01020 -0.00074 -0.00073 -0.00325 121 4YZ -0.00593 0.00249 0.00221 0.00319 -0.00139 122 16 H 1S -0.21224 0.11446 -0.04013 -0.01177 -0.06485 123 2S -0.20194 0.05254 -0.02380 -0.01117 -0.05124 124 17 C 1S -0.02294 -0.00122 -0.00258 -0.01099 -0.00625 125 2S 0.04111 0.02925 0.01589 0.03298 0.02061 126 2PX -0.08827 -0.02649 0.05486 -0.05428 -0.03323 127 2PY -0.08025 -0.13520 -0.01970 -0.08300 -0.01932 128 2PZ 0.03049 0.02076 -0.01416 -0.03216 0.05362 129 3S 0.09173 -0.01571 -0.00574 0.01634 0.02452 130 3PX -0.02930 -0.01568 0.02534 -0.02907 -0.02548 131 3PY -0.04621 -0.02540 0.01202 -0.01857 -0.00997 132 3PZ 0.03997 0.01697 -0.01211 -0.01200 0.02542 133 4XX -0.00201 -0.00304 -0.00374 -0.00254 0.00078 134 4YY 0.00663 0.00615 0.00064 0.00194 -0.00028 135 4ZZ -0.00831 -0.00270 0.00193 -0.00149 -0.00342 136 4XY 0.00265 0.00664 -0.00479 0.00168 0.00318 137 4XZ -0.00264 -0.00055 -0.00080 -0.00111 -0.00031 138 4YZ -0.00796 0.00965 0.00428 0.00299 -0.00302 139 18 H 1S 0.00247 -0.06644 -0.01070 -0.01216 -0.01082 140 2S 0.01342 -0.07199 -0.01698 -0.02751 -0.01255 141 19 O 1S 0.00200 -0.00096 -0.00184 0.00087 0.00143 142 2S -0.00433 -0.00401 0.00080 -0.00179 -0.00442 143 2PX 0.00531 0.00092 -0.00304 0.00533 0.00685 144 2PY 0.00072 -0.03560 -0.01468 0.00272 -0.01344 145 2PZ -0.00148 0.00697 0.00219 -0.00347 -0.00218 146 3S -0.01196 0.00507 0.01563 -0.00269 -0.01173 147 3PX 0.00398 0.00109 -0.00349 0.00430 0.00724 148 3PY 0.00180 -0.02332 -0.00975 0.00125 -0.00877 149 3PZ 0.00013 0.00345 -0.00093 -0.00300 -0.00110 150 4XX 0.00052 0.00018 -0.00092 0.00014 0.00100 151 4YY 0.00015 -0.00177 -0.00079 0.00020 -0.00047 152 4ZZ 0.00073 -0.00044 -0.00096 -0.00035 0.00045 153 4XY -0.00001 -0.00001 0.00005 0.00007 0.00005 154 4XZ 0.00001 -0.00056 -0.00018 0.00012 -0.00013 155 4YZ 0.00004 0.00022 -0.00023 0.00006 0.00029 156 20 O 1S 0.00126 -0.00342 -0.00206 -0.00063 -0.00008 157 2S -0.00046 0.00929 0.00394 0.00064 0.00280 158 2PX 0.01536 0.00048 -0.01949 -0.00232 0.01991 159 2PY 0.00104 -0.00865 -0.00788 0.00230 -0.00299 160 2PZ -0.01164 -0.00954 0.00742 0.00524 -0.02684 161 3S -0.01744 0.01325 0.01714 0.00224 -0.00596 162 3PX 0.01876 -0.00038 -0.02097 -0.00267 0.01974 163 3PY 0.00150 -0.00790 -0.00722 0.00100 -0.00153 164 3PZ -0.00846 -0.00593 0.00746 0.00407 -0.02065 165 4XX 0.00138 -0.00038 -0.00151 -0.00009 0.00079 166 4YY 0.00109 -0.00017 -0.00068 -0.00022 0.00060 167 4ZZ -0.00003 0.00012 0.00036 -0.00032 0.00018 168 4XY -0.00072 0.00030 0.00091 0.00014 -0.00053 169 4XZ -0.00067 0.00066 0.00094 -0.00002 -0.00009 170 4YZ 0.00037 0.00076 0.00003 -0.00010 0.00091 171 21 C 1S -0.00071 0.00054 0.00101 -0.00052 -0.00061 172 2S 0.00169 -0.00436 -0.00335 0.00001 0.00059 173 2PX -0.00272 0.00836 0.00480 0.00078 -0.00046 174 2PY 0.00200 0.00858 0.00241 -0.00111 0.00471 175 2PZ -0.00544 0.00368 0.00687 -0.00049 -0.00094 176 3S 0.00313 -0.00695 -0.00593 0.00130 0.00101 177 3PX -0.00385 0.00378 0.00404 0.00092 -0.00034 178 3PY -0.00136 0.00045 0.00117 0.00054 -0.00052 179 3PZ -0.00735 0.00045 0.00664 0.00058 -0.00554 180 4XX -0.00055 -0.00010 0.00053 -0.00008 -0.00100 181 4YY 0.00042 0.00111 -0.00012 -0.00015 0.00095 182 4ZZ -0.00017 -0.00098 -0.00016 0.00020 -0.00013 183 4XY 0.00051 -0.00072 -0.00098 -0.00015 0.00013 184 4XZ -0.00011 -0.00083 -0.00023 0.00002 -0.00017 185 4YZ -0.00055 -0.00069 0.00022 0.00038 -0.00119 186 22 H 1S -0.00228 0.00249 0.00303 0.00024 -0.00351 187 2S -0.00511 0.00299 0.00656 -0.00054 -0.00781 188 23 H 1S 0.00002 -0.00136 -0.00027 -0.00011 0.00219 189 2S 0.00480 0.00056 -0.00385 -0.00130 0.00758 116 117 118 119 120 116 4XX 0.00075 117 4YY -0.00017 0.00134 118 4ZZ 0.00039 -0.00049 0.00100 119 4XY -0.00006 0.00009 0.00016 0.00093 120 4XZ 0.00004 -0.00076 0.00047 0.00005 0.00093 121 4YZ 0.00011 0.00000 0.00002 0.00007 0.00009 122 16 H 1S 0.00143 -0.01054 0.00874 0.00190 0.01236 123 2S 0.00390 -0.00998 0.00970 0.00158 0.01006 124 17 C 1S 0.00162 -0.00598 0.00174 -0.00258 -0.00010 125 2S -0.00366 0.00980 -0.00413 0.00520 0.00014 126 2PX 0.00633 -0.00472 0.00246 0.00930 0.00380 127 2PY 0.00444 -0.00090 0.00569 -0.00743 -0.00056 128 2PZ 0.00122 -0.00570 0.00635 -0.00390 0.00373 129 3S -0.00543 0.01221 -0.00613 0.00504 -0.00396 130 3PX 0.00207 -0.00137 -0.00020 0.00561 0.00092 131 3PY 0.00244 -0.00141 0.00257 -0.00362 0.00117 132 3PZ -0.00093 -0.00210 0.00179 -0.00523 0.00074 133 4XX 0.00022 -0.00038 0.00035 0.00035 0.00008 134 4YY -0.00042 0.00026 -0.00051 -0.00031 -0.00010 135 4ZZ 0.00028 -0.00031 0.00033 -0.00040 0.00013 136 4XY -0.00025 -0.00021 0.00024 0.00032 0.00023 137 4XZ 0.00001 0.00007 0.00016 0.00022 0.00020 138 4YZ 0.00017 -0.00051 0.00007 0.00008 0.00041 139 18 H 1S -0.00128 0.00668 -0.00209 -0.00268 -0.00284 140 2S -0.00098 0.00402 -0.00152 -0.00401 -0.00291 141 19 O 1S 0.00000 -0.00009 -0.00008 0.00005 -0.00008 142 2S 0.00010 0.00024 0.00039 -0.00011 0.00011 143 2PX 0.00050 -0.00126 -0.00153 -0.00262 -0.00027 144 2PY 0.00041 0.00000 0.00002 -0.00041 -0.00021 145 2PZ -0.00032 0.00042 0.00135 0.00262 -0.00043 146 3S -0.00001 0.00049 0.00001 -0.00032 0.00025 147 3PX 0.00054 -0.00103 -0.00101 -0.00245 -0.00008 148 3PY 0.00022 0.00000 -0.00001 -0.00036 -0.00017 149 3PZ -0.00041 0.00043 0.00128 0.00236 -0.00021 150 4XX 0.00005 -0.00005 0.00002 -0.00011 -0.00002 151 4YY 0.00001 0.00000 0.00002 0.00000 0.00000 152 4ZZ -0.00004 0.00000 0.00004 0.00017 -0.00002 153 4XY 0.00001 -0.00005 -0.00006 -0.00006 0.00000 154 4XZ 0.00000 -0.00001 0.00001 0.00002 -0.00002 155 4YZ 0.00002 -0.00001 0.00005 -0.00002 -0.00001 156 20 O 1S -0.00010 0.00000 -0.00005 -0.00018 -0.00005 157 2S 0.00010 0.00001 0.00002 0.00033 0.00010 158 2PX 0.00032 -0.00035 -0.00077 -0.00032 -0.00033 159 2PY 0.00038 -0.00003 0.00008 0.00009 -0.00004 160 2PZ -0.00029 0.00012 0.00071 -0.00018 -0.00001 161 3S 0.00075 -0.00023 0.00011 0.00139 0.00044 162 3PX 0.00008 -0.00020 -0.00056 -0.00039 -0.00038 163 3PY 0.00025 0.00003 0.00001 0.00010 -0.00008 164 3PZ -0.00039 0.00019 0.00055 -0.00030 -0.00001 165 4XX -0.00001 0.00000 0.00000 -0.00006 -0.00003 166 4YY -0.00005 0.00000 -0.00001 -0.00007 -0.00003 167 4ZZ -0.00002 0.00001 0.00000 -0.00002 0.00001 168 4XY 0.00000 0.00000 0.00002 0.00000 0.00002 169 4XZ 0.00001 0.00000 0.00001 -0.00003 0.00003 170 4YZ -0.00001 0.00001 -0.00003 0.00006 0.00000 171 21 C 1S -0.00001 -0.00001 -0.00004 0.00001 0.00007 172 2S 0.00003 -0.00010 0.00000 -0.00017 -0.00018 173 2PX -0.00006 0.00026 0.00011 0.00010 0.00028 174 2PY -0.00020 0.00012 -0.00019 -0.00031 0.00012 175 2PZ -0.00002 0.00013 -0.00014 -0.00007 0.00031 176 3S -0.00003 -0.00007 -0.00005 0.00002 -0.00027 177 3PX 0.00020 -0.00005 -0.00010 -0.00043 0.00016 178 3PY 0.00011 -0.00004 -0.00009 -0.00047 0.00011 179 3PZ -0.00004 0.00015 0.00027 0.00005 0.00020 180 4XX -0.00003 0.00006 0.00010 0.00011 0.00001 181 4YY 0.00000 -0.00002 -0.00003 0.00002 -0.00002 182 4ZZ 0.00004 -0.00003 -0.00007 -0.00013 0.00002 183 4XY 0.00001 0.00001 0.00002 0.00007 -0.00003 184 4XZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 185 4YZ 0.00002 -0.00003 0.00001 -0.00009 -0.00001 186 22 H 1S -0.00014 0.00025 0.00036 0.00042 0.00009 187 2S -0.00032 0.00045 0.00065 0.00103 0.00017 188 23 H 1S 0.00012 -0.00009 -0.00027 -0.00034 0.00010 189 2S 0.00024 -0.00020 -0.00069 -0.00067 0.00008 121 122 123 124 125 121 4YZ 0.00092 122 16 H 1S 0.00256 0.21750 123 2S 0.00287 0.17875 0.17127 124 17 C 1S -0.00280 0.01228 0.01519 2.05265 125 2S 0.00569 -0.02536 -0.02639 -0.06015 0.31957 126 2PX -0.00376 0.02544 0.04897 -0.00089 0.00412 127 2PY -0.00741 0.03249 0.06381 -0.00216 -0.00197 128 2PZ 0.00928 0.02690 0.06250 -0.00107 0.00634 129 3S 0.00251 -0.06686 -0.07559 -0.16364 0.24832 130 3PX -0.00564 -0.00052 -0.00025 0.00363 -0.01584 131 3PY -0.00074 0.02115 0.03753 -0.00309 0.01828 132 3PZ 0.00379 0.00098 0.00870 0.00654 -0.01757 133 4XX -0.00033 0.00277 0.00335 -0.01379 -0.01001 134 4YY -0.00032 -0.00313 -0.00639 -0.01836 -0.00103 135 4ZZ 0.00017 0.00366 0.00461 -0.01553 -0.00599 136 4XY 0.00018 0.00366 0.00232 0.00097 -0.00145 137 4XZ 0.00012 0.00282 0.00303 -0.00390 0.00841 138 4YZ 0.00056 0.00531 0.00420 0.00234 -0.00421 139 18 H 1S -0.00467 -0.02103 -0.02334 -0.06067 0.11256 140 2S -0.00667 -0.02304 -0.02791 -0.01391 0.02623 141 19 O 1S 0.00004 -0.00019 -0.00012 0.00007 0.00010 142 2S -0.00003 0.00087 0.00040 -0.00006 -0.00045 143 2PX 0.00204 0.00028 0.00345 0.00208 -0.00773 144 2PY 0.00070 -0.00020 -0.00514 -0.00074 -0.00063 145 2PZ -0.00208 -0.00176 -0.00208 -0.00106 0.00359 146 3S -0.00036 -0.00094 -0.00225 -0.00049 -0.00129 147 3PX 0.00191 0.00138 0.00460 0.00193 -0.00620 148 3PY 0.00044 -0.00071 -0.00413 -0.00058 -0.00055 149 3PZ -0.00180 -0.00047 -0.00095 -0.00130 0.00397 150 4XX 0.00009 0.00020 0.00047 0.00016 -0.00026 151 4YY 0.00003 0.00005 -0.00011 0.00005 0.00005 152 4ZZ -0.00011 -0.00003 -0.00006 0.00005 0.00000 153 4XY 0.00005 0.00003 0.00011 0.00000 -0.00019 154 4XZ -0.00001 -0.00005 0.00000 0.00003 -0.00005 155 4YZ 0.00001 0.00010 0.00023 0.00000 -0.00005 156 20 O 1S 0.00006 -0.00014 -0.00065 0.00057 -0.00191 157 2S -0.00012 0.00004 0.00133 -0.00182 0.00421 158 2PX -0.00005 0.00044 0.00122 0.00363 -0.01421 159 2PY 0.00004 0.00065 -0.00073 -0.00116 -0.00128 160 2PZ 0.00018 -0.00071 -0.00621 -0.00005 -0.00199 161 3S -0.00047 0.00259 0.00584 -0.00157 0.01165 162 3PX -0.00003 -0.00036 -0.00012 0.00274 -0.01199 163 3PY -0.00001 0.00047 -0.00068 -0.00083 -0.00118 164 3PZ 0.00016 -0.00112 -0.00541 -0.00090 -0.00122 165 4XX 0.00003 -0.00008 -0.00023 -0.00001 -0.00060 166 4YY 0.00003 -0.00023 -0.00030 -0.00023 -0.00035 167 4ZZ 0.00001 0.00000 0.00010 -0.00025 0.00010 168 4XY 0.00002 0.00009 0.00019 -0.00011 0.00063 169 4XZ 0.00004 0.00013 0.00031 0.00011 0.00035 170 4YZ -0.00004 -0.00004 0.00010 0.00004 0.00019 171 21 C 1S -0.00003 0.00016 0.00011 -0.00048 0.00054 172 2S 0.00011 -0.00028 -0.00038 0.00091 -0.00220 173 2PX -0.00013 0.00064 0.00053 -0.00089 0.00243 174 2PY 0.00010 -0.00026 -0.00017 0.00138 -0.00229 175 2PZ -0.00007 0.00101 0.00179 0.00062 -0.00054 176 3S 0.00002 -0.00082 -0.00131 0.00205 -0.00353 177 3PX 0.00020 0.00091 0.00162 0.00035 -0.00071 178 3PY 0.00035 0.00055 0.00052 0.00077 -0.00177 179 3PZ -0.00009 0.00113 0.00124 -0.00028 0.00069 180 4XX -0.00007 -0.00005 -0.00027 -0.00027 0.00080 181 4YY -0.00003 -0.00004 0.00013 0.00016 -0.00048 182 4ZZ 0.00011 0.00013 0.00017 -0.00001 -0.00021 183 4XY -0.00006 -0.00009 -0.00024 0.00003 -0.00033 184 4XZ 0.00001 -0.00001 -0.00006 0.00004 -0.00010 185 4YZ 0.00008 0.00001 -0.00013 -0.00001 -0.00012 186 22 H 1S -0.00029 -0.00014 -0.00093 -0.00106 0.00317 187 2S -0.00069 -0.00024 -0.00168 -0.00232 0.00627 188 23 H 1S 0.00024 0.00059 0.00140 0.00045 -0.00093 189 2S 0.00051 0.00030 0.00133 0.00034 -0.00140 126 127 128 129 130 126 2PX 0.38168 127 2PY 0.00093 0.40119 128 2PZ 0.02428 -0.00310 0.39826 129 3S -0.01540 -0.00284 -0.04430 0.25923 130 3PX 0.19484 0.00168 -0.08293 0.00469 0.13253 131 3PY -0.00883 0.13487 0.03071 -0.00524 -0.01605 132 3PZ -0.07367 0.01338 0.16998 -0.02166 -0.07375 133 4XX 0.01029 0.00088 -0.00032 -0.00752 0.00540 134 4YY -0.01084 -0.00391 -0.01197 0.00237 -0.00184 135 4ZZ -0.00261 0.00682 0.00614 -0.00484 -0.00260 136 4XY -0.00022 -0.00874 0.00563 -0.00279 -0.00138 137 4XZ 0.00469 0.00450 0.00364 0.00578 0.00112 138 4YZ 0.00385 -0.01386 0.00717 -0.00740 -0.00036 139 18 H 1S -0.08746 0.20028 -0.14662 0.11769 -0.01390 140 2S -0.08026 0.18767 -0.14108 0.05562 -0.00314 141 19 O 1S -0.00055 0.00053 0.00065 -0.00145 -0.00069 142 2S 0.00098 -0.00108 -0.00029 0.00471 0.00093 143 2PX -0.04366 0.00865 0.02718 -0.02149 -0.04195 144 2PY -0.00329 -0.00168 0.00290 0.01716 -0.00019 145 2PZ 0.03845 -0.00467 -0.02255 0.02550 0.04333 146 3S 0.00439 -0.00265 -0.00962 0.00859 0.00803 147 3PX -0.04152 0.00882 0.02873 -0.02136 -0.04067 148 3PY -0.00384 -0.00030 0.00267 0.01300 -0.00054 149 3PZ 0.03389 -0.00353 -0.01886 0.02185 0.03691 150 4XX -0.00257 0.00067 0.00217 -0.00090 -0.00242 151 4YY 0.00007 0.00003 0.00035 0.00026 -0.00006 152 4ZZ 0.00247 -0.00015 -0.00143 0.00057 0.00203 153 4XY -0.00058 0.00007 0.00051 -0.00035 -0.00074 154 4XZ 0.00030 -0.00005 -0.00020 0.00022 0.00028 155 4YZ -0.00077 0.00011 0.00068 -0.00007 -0.00057 156 20 O 1S -0.00395 -0.00063 0.00074 -0.00200 -0.00294 157 2S 0.00602 0.00185 -0.00010 -0.00242 0.00197 158 2PX -0.01045 -0.00011 -0.00630 -0.03652 -0.01534 159 2PY 0.00118 0.00208 0.00040 0.01928 0.00831 160 2PZ -0.00309 -0.00147 0.00819 0.07380 0.02655 161 3S 0.03795 0.00153 -0.01088 0.01199 0.02727 162 3PX -0.01539 0.00160 -0.00104 -0.03093 -0.01864 163 3PY 0.00084 0.00203 -0.00126 0.01264 0.00545 164 3PZ -0.00692 -0.00117 0.00725 0.05313 0.01737 165 4XX -0.00215 0.00016 0.00101 -0.00003 -0.00178 166 4YY -0.00183 0.00001 0.00119 -0.00105 -0.00169 167 4ZZ 0.00013 0.00006 0.00054 -0.00166 -0.00045 168 4XY 0.00021 0.00018 0.00054 0.00061 0.00014 169 4XZ -0.00025 0.00009 0.00071 -0.00124 -0.00082 170 4YZ 0.00093 -0.00019 -0.00091 -0.00261 -0.00022 171 21 C 1S 0.00126 0.00051 0.00050 0.00489 0.00239 172 2S -0.00447 -0.00047 0.00028 -0.00566 -0.00506 173 2PX 0.00176 0.00099 0.00068 0.00915 0.00472 174 2PY -0.00641 -0.00232 0.00123 -0.01337 -0.00862 175 2PZ 0.00203 -0.00028 -0.00578 -0.01313 -0.00160 176 3S -0.00512 -0.00350 -0.00462 -0.00421 -0.00380 177 3PX -0.00515 0.00223 0.00197 -0.00433 -0.00484 178 3PY -0.00668 -0.00099 0.00407 -0.00425 -0.00668 179 3PZ 0.00209 -0.00004 -0.00242 0.00291 0.00406 180 4XX 0.00177 -0.00017 -0.00033 0.00321 0.00233 181 4YY -0.00010 0.00002 -0.00050 -0.00151 -0.00030 182 4ZZ -0.00170 0.00028 0.00090 -0.00176 -0.00212 183 4XY 0.00085 -0.00020 -0.00092 0.00075 0.00111 184 4XZ 0.00020 -0.00014 -0.00051 -0.00094 -0.00022 185 4YZ -0.00137 0.00018 0.00155 0.00314 -0.00001 186 22 H 1S 0.00666 -0.00069 -0.00086 0.01504 0.01005 187 2S 0.01850 -0.00199 -0.00478 0.02712 0.02300 188 23 H 1S -0.00391 0.00055 -0.00016 -0.01552 -0.00872 189 2S -0.00741 0.00248 0.00429 -0.02396 -0.01633 131 132 133 134 135 131 3PY 0.06009 132 3PZ 0.01928 0.10037 133 4XX -0.00129 -0.00245 0.00103 134 4YY -0.00177 -0.00190 -0.00028 0.00121 135 4ZZ 0.00281 0.00370 0.00005 -0.00009 0.00086 136 4XY -0.00278 0.00175 0.00022 -0.00007 -0.00020 137 4XZ 0.00167 -0.00006 -0.00006 -0.00034 0.00006 138 4YZ -0.00289 0.00194 0.00007 -0.00012 0.00008 139 18 H 1S 0.06157 -0.04294 -0.00520 0.00486 -0.00011 140 2S 0.04794 -0.03435 -0.00273 0.00509 0.00111 141 19 O 1S 0.00059 0.00015 0.00007 -0.00003 -0.00003 142 2S -0.00281 0.00057 -0.00009 0.00000 0.00000 143 2PX 0.01316 0.02166 0.00052 -0.00097 -0.00113 144 2PY -0.01060 0.01007 0.00014 0.00001 -0.00042 145 2PZ -0.00575 -0.01837 -0.00052 0.00042 0.00108 146 3S -0.00103 -0.00240 -0.00075 0.00036 0.00048 147 3PX 0.01216 0.02132 0.00038 -0.00080 -0.00078 148 3PY -0.00656 0.00808 0.00004 0.00002 -0.00023 149 3PZ -0.00564 -0.01564 -0.00033 0.00027 0.00083 150 4XX 0.00067 0.00155 0.00004 -0.00004 -0.00001 151 4YY -0.00040 0.00032 0.00001 -0.00001 -0.00002 152 4ZZ -0.00061 -0.00137 0.00008 -0.00003 -0.00005 153 4XY 0.00010 0.00042 0.00002 -0.00005 -0.00004 154 4XZ -0.00009 -0.00009 0.00001 -0.00001 -0.00001 155 4YZ 0.00008 0.00044 0.00000 0.00000 0.00002 156 20 O 1S -0.00364 0.00042 0.00013 0.00001 -0.00016 157 2S 0.00811 -0.00159 -0.00022 0.00009 0.00046 158 2PX -0.00005 -0.01815 0.00215 -0.00145 -0.00307 159 2PY 0.00592 0.00415 -0.00006 -0.00052 -0.00074 160 2PZ -0.00267 0.03846 -0.00139 0.00030 0.00264 161 3S 0.01316 -0.01119 -0.00035 -0.00043 0.00045 162 3PX 0.00029 -0.01071 0.00189 -0.00098 -0.00246 163 3PY 0.00309 0.00166 0.00014 -0.00043 -0.00065 164 3PZ -0.00175 0.02912 -0.00157 0.00054 0.00237 165 4XX -0.00012 0.00150 0.00011 0.00000 -0.00004 166 4YY -0.00062 0.00079 0.00002 0.00003 0.00004 167 4ZZ -0.00006 -0.00078 -0.00007 -0.00001 0.00001 168 4XY 0.00034 0.00055 -0.00007 0.00005 0.00010 169 4XZ 0.00042 0.00002 -0.00007 0.00001 0.00008 170 4YZ 0.00002 -0.00184 0.00005 0.00002 -0.00008 171 21 C 1S -0.00048 0.00109 -0.00015 -0.00004 -0.00008 172 2S -0.00253 -0.00019 0.00026 0.00000 -0.00002 173 2PX 0.00548 0.00421 -0.00034 0.00014 0.00037 174 2PY -0.00222 -0.00019 0.00026 0.00009 0.00008 175 2PZ 0.00183 -0.00937 -0.00013 0.00008 0.00001 176 3S -0.00539 -0.00186 0.00045 0.00001 -0.00021 177 3PX 0.00458 0.00178 -0.00015 -0.00002 0.00012 178 3PY -0.00057 0.00364 0.00005 -0.00010 -0.00008 179 3PZ 0.00060 -0.00084 -0.00055 0.00019 0.00074 180 4XX -0.00035 0.00056 -0.00010 0.00008 0.00016 181 4YY 0.00022 -0.00084 0.00007 -0.00004 -0.00005 182 4ZZ 0.00029 0.00028 0.00001 -0.00003 -0.00008 183 4XY -0.00037 -0.00079 0.00005 -0.00003 -0.00009 184 4XZ -0.00036 -0.00074 0.00002 0.00000 -0.00005 185 4YZ 0.00020 0.00262 -0.00007 -0.00001 0.00010 186 22 H 1S 0.00033 0.00407 -0.00042 0.00028 0.00070 187 2S -0.00138 0.00258 -0.00081 0.00046 0.00118 188 23 H 1S 0.00135 -0.00583 0.00022 -0.00010 -0.00052 189 2S 0.00363 -0.00581 0.00069 -0.00035 -0.00136 136 137 138 139 140 136 4XY 0.00077 137 4XZ -0.00005 0.00050 138 4YZ 0.00059 -0.00018 0.00130 139 18 H 1S -0.00785 0.00317 -0.01318 0.21709 140 2S -0.00774 0.00113 -0.01260 0.17970 0.17227 141 19 O 1S 0.00009 0.00002 -0.00007 0.00017 0.00002 142 2S -0.00014 -0.00003 0.00017 -0.00076 -0.00022 143 2PX -0.00023 -0.00062 0.00007 0.00116 -0.00053 144 2PY 0.00001 0.00019 -0.00034 0.00036 0.00403 145 2PZ 0.00031 0.00033 0.00014 -0.00181 -0.00167 146 3S -0.00087 -0.00015 0.00037 0.00150 0.00270 147 3PX -0.00017 -0.00056 0.00009 0.00055 -0.00119 148 3PY -0.00011 0.00012 -0.00035 0.00110 0.00386 149 3PZ 0.00043 0.00042 -0.00001 -0.00133 -0.00107 150 4XX 0.00001 -0.00003 -0.00001 -0.00004 -0.00017 151 4YY 0.00003 0.00001 -0.00001 -0.00009 0.00001 152 4ZZ 0.00006 0.00004 -0.00006 -0.00007 0.00006 153 4XY 0.00000 -0.00001 0.00000 -0.00008 -0.00004 154 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 155 4YZ 0.00001 -0.00002 0.00000 -0.00009 -0.00013 156 20 O 1S 0.00002 -0.00015 -0.00007 -0.00037 0.00093 157 2S 0.00000 0.00017 0.00001 0.00118 -0.00169 158 2PX 0.00033 -0.00078 -0.00055 -0.00033 -0.00090 159 2PY -0.00020 0.00043 0.00006 0.00155 -0.00137 160 2PZ -0.00027 0.00025 0.00071 -0.00291 0.00463 161 3S -0.00030 0.00060 0.00074 -0.00027 -0.00720 162 3PX 0.00037 -0.00058 -0.00073 0.00071 0.00056 163 3PY -0.00019 0.00029 -0.00015 0.00201 0.00044 164 3PZ -0.00024 0.00021 0.00056 -0.00137 0.00422 165 4XX 0.00002 -0.00002 -0.00007 0.00005 0.00036 166 4YY 0.00004 -0.00003 -0.00003 -0.00014 0.00027 167 4ZZ 0.00001 0.00001 0.00001 -0.00014 -0.00023 168 4XY -0.00002 0.00003 0.00004 0.00001 -0.00014 169 4XZ -0.00001 -0.00002 0.00003 -0.00010 -0.00028 170 4YZ 0.00003 0.00000 0.00001 -0.00003 -0.00033 171 21 C 1S -0.00008 0.00011 0.00006 0.00010 -0.00004 172 2S 0.00010 -0.00018 -0.00019 -0.00004 0.00137 173 2PX -0.00017 0.00031 0.00024 0.00062 -0.00122 174 2PY 0.00016 -0.00044 -0.00003 -0.00169 0.00035 175 2PZ -0.00022 0.00002 0.00007 0.00142 0.00028 176 3S 0.00014 -0.00020 -0.00033 0.00007 0.00236 177 3PX -0.00025 -0.00001 0.00016 0.00120 -0.00001 178 3PY -0.00003 -0.00025 0.00011 -0.00135 -0.00055 179 3PZ -0.00025 0.00012 0.00014 0.00083 0.00107 180 4XX 0.00000 0.00006 0.00002 -0.00007 0.00001 181 4YY 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 182 4ZZ -0.00003 -0.00001 0.00000 0.00017 0.00002 183 4XY 0.00001 0.00001 -0.00002 0.00000 -0.00001 184 4XZ 0.00000 -0.00001 0.00000 0.00004 0.00004 185 4YZ -0.00002 0.00000 0.00005 -0.00019 0.00004 186 22 H 1S -0.00001 0.00027 0.00016 -0.00044 -0.00038 187 2S 0.00001 0.00051 0.00029 -0.00114 -0.00079 188 23 H 1S -0.00006 -0.00007 -0.00008 0.00101 -0.00032 189 2S 0.00002 -0.00017 -0.00012 0.00078 -0.00196 141 142 143 144 145 141 19 O 1S 2.07611 142 2S -0.17925 0.50635 143 2PX -0.00424 0.01321 0.64961 144 2PY 0.04095 -0.07710 0.01336 0.67607 145 2PZ 0.00467 -0.01507 -0.14574 -0.02067 0.69373 146 3S -0.24834 0.59962 0.00468 -0.22689 0.00371 147 3PX -0.00497 0.01264 0.40931 0.00865 -0.16466 148 3PY 0.02563 -0.04882 0.00742 0.43779 -0.00789 149 3PZ 0.00114 -0.00640 -0.15325 -0.02118 0.44672 150 4XX -0.01538 -0.00244 -0.00498 -0.00531 0.00047 151 4YY -0.01232 -0.00917 0.00289 0.04102 -0.00309 152 4ZZ -0.01415 -0.00514 0.00267 -0.00510 0.00302 153 4XY 0.00008 0.00007 0.02853 -0.00244 -0.00432 154 4XZ -0.00413 0.00881 0.00453 0.00147 -0.00337 155 4YZ -0.00030 0.00047 -0.00357 0.00342 0.02918 156 20 O 1S 0.00097 -0.00170 -0.00495 0.01245 -0.00399 157 2S -0.00180 0.00404 0.00877 -0.02946 0.00430 158 2PX -0.00773 0.01755 0.01483 0.02389 -0.02144 159 2PY -0.00705 0.02012 0.01558 0.11933 0.03478 160 2PZ -0.00961 0.01679 -0.01706 0.04287 0.02065 161 3S -0.01232 0.02526 0.04028 -0.07426 0.03667 162 3PX -0.00887 0.02102 0.01936 0.01780 -0.01437 163 3PY -0.00066 0.00401 0.00601 0.09744 0.02153 164 3PZ -0.00875 0.01611 -0.01123 0.03027 0.02012 165 4XX 0.00032 -0.00055 -0.00178 -0.00190 -0.00389 166 4YY -0.00016 0.00010 0.00094 0.00286 0.00086 167 4ZZ 0.00035 -0.00056 -0.00179 -0.00109 -0.00269 168 4XY 0.00070 -0.00175 -0.00020 -0.00120 0.00102 169 4XZ 0.00051 -0.00135 -0.00109 -0.00335 -0.00196 170 4YZ 0.00065 -0.00163 0.00115 -0.00042 0.00091 171 21 C 1S 0.00240 -0.00410 -0.03237 -0.04415 -0.03561 172 2S -0.00046 -0.00117 0.06782 0.09722 0.07380 173 2PX 0.01832 -0.04479 -0.10459 -0.14005 -0.11245 174 2PY 0.01844 -0.04370 -0.12391 -0.10344 -0.13218 175 2PZ 0.01919 -0.04537 -0.11171 -0.13881 -0.12779 176 3S 0.03038 -0.07697 0.04002 0.08207 0.04913 177 3PX -0.00453 0.01076 -0.01217 -0.04424 -0.06993 178 3PY 0.00288 -0.00349 -0.03886 0.01537 -0.05365 179 3PZ -0.00227 0.00512 -0.08006 -0.04642 0.00235 180 4XX 0.00090 -0.00167 -0.02230 0.00515 0.01541 181 4YY -0.00256 0.00641 0.00556 -0.01759 0.00558 182 4ZZ 0.00010 0.00098 0.01514 0.01260 -0.02291 183 4XY -0.00424 0.01003 0.00188 0.00884 0.02084 184 4XZ -0.00327 0.00816 0.00698 0.01839 0.00505 185 4YZ -0.00515 0.01216 0.01792 0.00804 0.00567 186 22 H 1S 0.00937 -0.02365 -0.06800 -0.01789 0.02951 187 2S 0.00439 -0.01312 -0.12459 -0.04542 0.07456 188 23 H 1S 0.00944 -0.02092 0.01630 0.00353 -0.07025 189 2S 0.00547 -0.00971 0.06047 0.00411 -0.14456 146 147 148 149 150 146 3S 0.76195 147 3PX 0.00683 0.26936 148 3PY -0.14331 0.00478 0.28430 149 3PZ 0.01050 -0.14353 -0.01021 0.29596 150 4XX -0.00317 -0.00267 -0.00332 0.00055 0.00076 151 4YY -0.01881 0.00179 0.02628 -0.00258 -0.00033 152 4ZZ -0.00608 0.00103 -0.00329 0.00159 0.00015 153 4XY -0.00031 0.01726 -0.00174 -0.00524 -0.00014 154 4XZ 0.00848 0.00297 0.00097 -0.00242 0.00004 155 4YZ -0.00021 -0.00489 0.00242 0.01789 0.00009 156 20 O 1S -0.01290 -0.00746 0.00698 -0.00673 0.00013 157 2S 0.02608 0.01612 -0.01669 0.01199 0.00003 158 2PX 0.04938 0.02362 0.01821 -0.01264 -0.00063 159 2PY 0.03312 0.01099 0.09248 0.02601 0.00294 160 2PZ 0.07488 -0.01187 0.03954 0.02419 -0.00273 161 3S 0.08115 0.03389 -0.04180 0.03633 -0.00065 162 3PX 0.03830 0.02374 0.01369 -0.01153 0.00019 163 3PY 0.00837 0.00529 0.07276 0.01606 0.00158 164 3PZ 0.05540 -0.01076 0.02738 0.02170 -0.00197 165 4XX -0.00112 -0.00051 -0.00104 -0.00263 0.00039 166 4YY -0.00285 0.00033 0.00112 -0.00030 -0.00017 167 4ZZ -0.00167 -0.00125 -0.00097 -0.00162 -0.00006 168 4XY -0.00269 -0.00038 -0.00108 0.00029 -0.00018 169 4XZ -0.00186 -0.00047 -0.00235 -0.00124 -0.00002 170 4YZ -0.00387 0.00024 -0.00104 0.00038 -0.00004 171 21 C 1S 0.02368 -0.01167 -0.02856 -0.01492 -0.00087 172 2S -0.05554 0.02662 0.06126 0.03180 0.00121 173 2PX -0.02755 -0.06391 -0.08801 -0.05021 0.00928 174 2PY -0.02061 -0.05880 -0.07343 -0.06628 0.00027 175 2PZ -0.03240 -0.04486 -0.08627 -0.08209 -0.00116 176 3S -0.13861 0.01141 0.05193 0.01848 0.00229 177 3PX 0.01986 -0.00261 -0.02747 -0.03944 0.00314 178 3PY 0.00116 -0.01643 0.00883 -0.02917 -0.00035 179 3PZ 0.01813 -0.04632 -0.02750 0.00556 -0.00044 180 4XX -0.00324 -0.01636 0.00335 0.01229 0.00046 181 4YY 0.01380 0.00391 -0.01150 0.00369 -0.00028 182 4ZZ -0.00334 0.01194 0.00822 -0.01679 -0.00031 183 4XY 0.01076 -0.00105 0.00639 0.01274 0.00003 184 4XZ 0.00587 0.00407 0.01165 0.00218 -0.00053 185 4YZ 0.01516 0.01017 0.00570 0.00253 -0.00025 186 22 H 1S -0.03506 -0.05739 -0.01122 0.03103 0.00594 187 2S -0.00404 -0.09516 -0.02830 0.06687 0.00432 188 23 H 1S -0.04793 0.02149 0.00364 -0.05818 -0.00098 189 2S -0.02977 0.05880 0.00271 -0.10635 -0.00136 151 152 153 154 155 151 4YY 0.00287 152 4ZZ -0.00024 0.00071 153 4XY -0.00008 0.00024 0.00154 154 4XZ 0.00000 0.00009 0.00019 0.00044 155 4YZ 0.00012 0.00008 -0.00001 -0.00012 0.00154 156 20 O 1S 0.00086 -0.00036 -0.00077 -0.00014 -0.00040 157 2S -0.00224 0.00103 0.00180 0.00018 0.00078 158 2PX 0.00106 -0.00142 0.00086 -0.00036 0.00053 159 2PY -0.00025 0.00088 -0.00383 0.00210 -0.00345 160 2PZ -0.00059 -0.00266 -0.00113 -0.00048 0.00014 161 3S -0.00620 0.00133 0.00234 0.00048 -0.00004 162 3PX 0.00041 -0.00080 0.00023 -0.00005 0.00051 163 3PY 0.00128 0.00043 -0.00259 0.00118 -0.00184 164 3PZ -0.00033 -0.00193 -0.00072 -0.00022 -0.00032 165 4XX -0.00024 -0.00013 -0.00010 -0.00002 -0.00010 166 4YY 0.00051 -0.00001 0.00034 0.00001 0.00054 167 4ZZ -0.00003 0.00018 -0.00010 0.00003 -0.00028 168 4XY 0.00011 -0.00007 -0.00022 -0.00012 -0.00002 169 4XZ -0.00008 0.00005 -0.00010 -0.00001 -0.00012 170 4YZ 0.00034 -0.00017 0.00005 -0.00009 0.00004 171 21 C 1S -0.00413 -0.00159 -0.00369 -0.00284 -0.00450 172 2S 0.00726 0.00266 0.00716 0.00475 0.00854 173 2PX -0.00931 -0.00300 -0.00202 0.00053 -0.00872 174 2PY -0.00267 -0.00358 -0.00268 -0.00380 -0.00437 175 2PZ -0.00985 0.00794 -0.00750 0.00081 -0.00534 176 3S 0.00608 0.00347 0.00530 0.00285 0.00608 177 3PX -0.00297 -0.00162 0.00005 0.00104 -0.00394 178 3PY 0.00156 -0.00205 -0.00125 -0.00119 -0.00159 179 3PZ -0.00374 0.00216 -0.00432 0.00036 -0.00001 180 4XX 0.00029 -0.00048 -0.00082 -0.00018 0.00046 181 4YY -0.00097 -0.00003 0.00034 -0.00022 0.00027 182 4ZZ 0.00068 0.00033 0.00031 0.00039 -0.00087 183 4XY 0.00013 0.00005 -0.00007 0.00023 0.00079 184 4XZ 0.00117 -0.00021 0.00008 0.00007 0.00038 185 4YZ 0.00026 -0.00034 0.00072 0.00020 0.00023 186 22 H 1S -0.00085 -0.00245 0.00058 0.00119 0.00044 187 2S -0.00306 -0.00244 -0.00296 -0.00045 0.00081 188 23 H 1S -0.00033 0.00614 -0.00034 0.00303 -0.00074 189 2S -0.00007 0.00437 0.00053 0.00216 -0.00479 156 157 158 159 160 156 20 O 1S 2.07626 157 2S -0.17857 0.50301 158 2PX -0.01279 0.02915 0.65811 159 2PY -0.03462 0.06666 0.07503 0.62983 160 2PZ -0.01927 0.03116 -0.12681 0.01347 0.73135 161 3S -0.25116 0.60285 0.05039 0.18022 0.12866 162 3PX -0.00852 0.01891 0.42276 0.08914 -0.13765 163 3PY -0.02084 0.04094 0.08372 0.39228 0.01467 164 3PZ -0.01319 0.02100 -0.12706 0.02394 0.48839 165 4XX -0.01474 -0.00371 -0.01420 0.00311 0.00447 166 4YY -0.01373 -0.00600 0.00116 -0.03462 0.00117 167 4ZZ -0.01257 -0.00828 0.00692 0.00545 -0.02331 168 4XY 0.00284 -0.00625 -0.02399 -0.00903 0.00317 169 4XZ -0.00307 0.00647 -0.01177 -0.00174 -0.00816 170 4YZ 0.00151 -0.00318 0.00170 -0.01136 -0.02433 171 21 C 1S 0.00255 -0.00441 -0.02042 0.06265 -0.00183 172 2S -0.00050 -0.00092 0.04150 -0.13548 0.00060 173 2PX 0.01315 -0.03258 -0.04052 0.14456 0.00441 174 2PY -0.02960 0.07070 0.12962 -0.30226 0.04102 175 2PZ 0.00370 -0.00827 0.00019 0.04949 0.00983 176 3S 0.02987 -0.07523 0.01726 -0.10254 -0.00369 177 3PX -0.00454 0.00956 0.01193 0.06703 -0.01899 178 3PY -0.00050 -0.00131 0.07404 -0.06345 0.02221 179 3PZ -0.00392 0.00757 -0.03525 0.02029 0.06137 180 4XX 0.00249 -0.00540 -0.02201 0.00023 0.00780 181 4YY -0.00749 0.01835 0.02145 -0.01323 0.00122 182 4ZZ 0.00350 -0.00746 -0.00079 0.01459 -0.01071 183 4XY 0.00343 -0.00828 0.00942 0.02622 -0.00641 184 4XZ -0.00005 0.00038 0.00340 -0.00065 -0.00961 185 4YZ -0.00006 -0.00034 -0.00887 0.00757 0.02620 186 22 H 1S 0.00939 -0.02345 -0.06499 0.00999 0.03929 187 2S 0.00402 -0.01169 -0.11697 0.01735 0.09316 188 23 H 1S 0.00949 -0.02113 0.02139 0.03508 -0.06153 189 2S 0.00612 -0.01162 0.07582 0.07119 -0.13636 161 162 163 164 165 161 3S 0.77687 162 3PX 0.02979 0.28247 163 3PY 0.11073 0.07787 0.24781 164 3PZ 0.08786 -0.11866 0.01595 0.33198 165 4XX -0.00518 -0.00833 0.00106 0.00369 0.00096 166 4YY -0.01370 -0.00159 -0.02085 -0.00067 -0.00012 167 4ZZ -0.01168 0.00620 0.00329 -0.01519 -0.00011 168 4XY -0.00785 -0.01534 -0.00687 0.00331 0.00037 169 4XZ 0.00530 -0.00667 -0.00206 -0.00452 0.00023 170 4YZ -0.00745 0.00204 -0.00734 -0.01607 -0.00025 171 21 C 1S 0.02293 -0.00434 0.03415 0.00504 0.00043 172 2S -0.05539 0.01115 -0.07423 -0.01106 -0.00122 173 2PX -0.02178 -0.03049 0.08118 0.01705 0.00839 174 2PY 0.03958 0.05235 -0.17965 0.01077 -0.00312 175 2PZ -0.01328 0.00984 0.03242 -0.00877 -0.00032 176 3S -0.13698 -0.00159 -0.05544 -0.01195 0.00060 177 3PX 0.01718 0.00934 0.03923 -0.00928 0.00258 178 3PY -0.01440 0.03918 -0.03374 0.00850 -0.00107 179 3PZ 0.01338 -0.02371 0.01202 0.03846 0.00062 180 4XX -0.00701 -0.01524 -0.00088 0.00746 0.00074 181 4YY 0.02370 0.01278 -0.00762 -0.00087 -0.00084 182 4ZZ -0.00963 0.00206 0.00921 -0.00736 0.00004 183 4XY -0.00562 0.00843 0.01664 -0.00385 -0.00012 184 4XZ -0.00064 0.00347 0.00001 -0.00640 -0.00045 185 4YZ 0.00532 -0.00674 0.00434 0.01865 0.00024 186 22 H 1S -0.03593 -0.05582 0.00232 0.03698 0.00530 187 2S -0.00438 -0.09044 0.00354 0.07738 0.00502 188 23 H 1S -0.04737 0.02524 0.02644 -0.05320 -0.00100 189 2S -0.02964 0.06944 0.04875 -0.10268 -0.00187 166 167 168 169 170 166 4YY 0.00243 167 4ZZ -0.00023 0.00131 168 4XY 0.00021 -0.00024 0.00128 169 4XZ -0.00011 0.00020 0.00040 0.00070 170 4YZ 0.00046 0.00060 0.00023 0.00028 0.00129 171 21 C 1S -0.00829 0.00131 0.00287 -0.00011 -0.00018 172 2S 0.01531 -0.00260 -0.00520 -0.00041 0.00035 173 2PX -0.01151 0.00119 -0.00491 0.00072 -0.00066 174 2PY 0.01467 -0.00405 -0.00286 -0.00134 0.00390 175 2PZ -0.00228 0.00404 0.00106 0.00357 -0.00841 176 3S 0.01209 -0.00057 -0.00357 -0.00100 -0.00016 177 3PX -0.00463 0.00076 -0.00294 0.00059 0.00012 178 3PY 0.00378 -0.00063 -0.00220 -0.00160 0.00035 179 3PZ -0.00082 -0.00062 0.00123 0.00143 -0.00466 180 4XX -0.00019 -0.00038 0.00060 0.00016 0.00015 181 4YY 0.00051 -0.00037 -0.00055 -0.00025 0.00016 182 4ZZ -0.00056 0.00074 0.00008 0.00021 -0.00020 183 4XY -0.00113 0.00054 -0.00051 -0.00037 -0.00019 184 4XZ 0.00024 0.00023 0.00019 -0.00001 0.00050 185 4YZ -0.00032 -0.00093 0.00024 -0.00041 -0.00076 186 22 H 1S -0.00032 -0.00230 -0.00262 0.00006 0.00070 187 2S -0.00273 -0.00342 0.00083 0.00038 -0.00093 188 23 H 1S 0.00172 0.00417 -0.00115 0.00238 -0.00356 189 2S -0.00214 0.00675 -0.00210 0.00196 -0.00059 171 172 173 174 175 171 21 C 1S 2.05019 172 2S -0.06623 0.34534 173 2PX -0.01733 0.03172 0.41026 174 2PY 0.00582 -0.01016 0.00108 0.29953 175 2PZ -0.01265 0.02250 -0.04823 -0.03896 0.42055 176 3S -0.15437 0.26731 0.05223 -0.01831 0.03944 177 3PX -0.00981 0.02242 0.14832 -0.00384 -0.01153 178 3PY 0.00398 -0.00844 -0.00491 0.08455 -0.01945 179 3PZ -0.00847 0.01761 -0.00831 -0.01932 0.14160 180 4XX -0.01748 -0.00038 0.01765 -0.00124 -0.01521 181 4YY -0.01335 -0.00975 -0.01542 0.01659 -0.00564 182 4ZZ -0.01775 0.00015 -0.00570 -0.01422 0.01819 183 4XY 0.00012 -0.00034 -0.00085 -0.01965 -0.00406 184 4XZ 0.00152 -0.00337 -0.01853 -0.00417 -0.00797 185 4YZ 0.00167 -0.00376 -0.00406 -0.00765 -0.01602 186 22 H 1S -0.06102 0.12671 0.25677 0.00517 -0.10468 187 2S -0.01267 0.03622 0.20283 0.00785 -0.09573 188 23 H 1S -0.06125 0.12708 -0.04395 -0.08052 0.26176 189 2S -0.01263 0.03691 -0.05188 -0.06393 0.21204 176 177 178 179 180 176 3S 0.23934 177 3PX 0.01942 0.06134 178 3PY -0.00812 -0.00170 0.03277 179 3PZ 0.01680 -0.00344 -0.00955 0.06016 180 4XX 0.00186 0.00411 -0.00090 -0.00159 0.00297 181 4YY -0.01154 -0.00499 0.00411 -0.00287 -0.00121 182 4ZZ 0.00258 -0.00008 -0.00281 0.00356 -0.00133 183 4XY -0.00034 0.00011 -0.00398 -0.00081 0.00012 184 4XZ -0.00524 -0.00585 0.00002 -0.00350 -0.00049 185 4YZ -0.00513 -0.00164 -0.00120 -0.00358 0.00034 186 22 H 1S 0.11318 0.08866 -0.00453 -0.01788 0.01753 187 2S 0.03689 0.06017 -0.00555 -0.00710 0.01878 188 23 H 1S 0.11382 -0.00323 -0.02622 0.08234 -0.01204 189 2S 0.03659 -0.00143 -0.01536 0.04913 -0.01543 181 182 183 184 185 181 4YY 0.00324 182 4ZZ -0.00112 0.00283 183 4XY -0.00056 0.00040 0.00230 184 4XZ 0.00044 0.00044 0.00060 0.00153 185 4YZ 0.00019 -0.00036 0.00060 0.00044 0.00236 186 22 H 1S -0.01231 -0.00919 -0.00039 -0.01084 0.00011 187 2S -0.00868 -0.01189 -0.00056 -0.00914 0.00245 188 23 H 1S -0.00891 0.01709 0.00099 -0.00254 -0.01075 189 2S -0.00450 0.01850 0.00127 0.00070 -0.01022 186 187 188 189 186 22 H 1S 0.22284 187 2S 0.17155 0.16354 188 23 H 1S -0.04429 -0.07740 0.22254 189 2S -0.08304 -0.10841 0.17466 0.17638 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05094 2 2S -0.01165 0.30617 3 2PX 0.00000 0.00000 0.40775 4 2PY 0.00000 0.00000 0.00000 0.38332 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39122 6 3S -0.03447 0.22720 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10704 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09567 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10567 10 4XX -0.00141 0.00004 0.00000 0.00000 0.00000 11 4YY -0.00117 -0.00462 0.00000 0.00000 0.00000 12 4ZZ -0.00133 -0.00180 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 -0.00021 -0.00004 -0.00072 -0.00076 17 2S -0.00021 0.00538 0.00072 0.01436 0.01530 18 2PX -0.00005 0.00104 0.00093 0.00159 0.00251 19 2PY -0.00075 0.01400 0.00139 0.01477 0.02863 20 2PZ -0.00058 0.01117 0.00191 0.02477 0.01155 21 3S -0.00003 0.00532 0.00091 0.01174 0.01449 22 3PX -0.00006 0.00070 0.00053 0.00123 0.00163 23 3PY -0.00072 0.01037 0.00004 0.00065 0.00906 24 3PZ -0.00025 0.00563 0.00033 0.01335 0.00003 25 4XX 0.00000 -0.00028 0.00003 -0.00030 -0.00038 26 4YY -0.00002 0.00044 0.00010 -0.00080 0.00118 27 4ZZ -0.00002 0.00047 0.00011 0.00114 -0.00083 28 4XY -0.00001 0.00012 0.00040 0.00011 0.00019 29 4XZ 0.00000 0.00005 0.00059 0.00008 0.00001 30 4YZ -0.00009 0.00153 0.00015 0.00095 0.00078 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00003 -0.00006 -0.00008 33 2PX 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 34 2PY 0.00000 -0.00004 -0.00002 -0.00008 -0.00004 35 2PZ 0.00000 -0.00007 -0.00005 -0.00014 -0.00016 36 3S 0.00000 -0.00042 -0.00054 -0.00079 -0.00017 37 3PX 0.00003 -0.00043 0.00001 -0.00023 -0.00075 38 3PY 0.00001 -0.00033 0.00003 -0.00044 0.00212 39 3PZ 0.00004 -0.00105 -0.00051 -0.00134 -0.00130 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00001 0.00003 0.00002 46 4 C 1S 0.00000 -0.00015 -0.00004 -0.00100 -0.00014 47 2S -0.00015 0.00385 0.00074 0.02081 0.00295 48 2PX -0.00003 0.00054 -0.00042 0.00237 0.00024 49 2PY -0.00105 0.02200 0.00262 0.05838 0.00968 50 2PZ -0.00010 0.00211 0.00021 0.00886 -0.00082 51 3S 0.00034 0.00251 0.00107 0.02418 0.00333 52 3PX -0.00001 0.00011 -0.00161 0.00125 0.00012 53 3PY -0.00142 0.01997 0.00143 0.02291 0.00342 54 3PZ -0.00004 0.00055 0.00004 0.00552 -0.00220 55 4XX 0.00000 -0.00025 0.00002 -0.00055 -0.00009 56 4YY -0.00009 0.00192 0.00024 0.00100 0.00082 57 4ZZ 0.00000 -0.00021 -0.00003 -0.00047 0.00000 58 4XY -0.00001 0.00014 0.00082 0.00028 0.00008 59 4XZ 0.00000 0.00002 0.00011 0.00004 0.00001 60 4YZ -0.00003 0.00053 0.00009 0.00103 0.00024 61 5 H 1S -0.00158 0.02647 0.08424 0.00057 0.01106 62 2S -0.00038 0.00852 0.05455 0.00035 0.00702 63 6 H 1S -0.00152 0.02574 0.03519 0.00334 0.05548 64 2S -0.00060 0.00963 0.02415 0.00203 0.03660 65 7 H 1S 0.00000 -0.00012 -0.00008 -0.00037 -0.00004 66 2S 0.00010 -0.00176 -0.00123 -0.00521 -0.00068 67 8 H 1S 0.00000 -0.00013 -0.00011 -0.00037 -0.00001 68 2S 0.00013 -0.00209 -0.00146 -0.00546 -0.00014 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 71 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 72 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 73 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 74 3S 0.00001 0.00001 0.00007 0.00020 0.00022 75 3PX 0.00002 -0.00056 -0.00029 -0.00008 -0.00120 76 3PY 0.00000 0.00013 0.00005 -0.00010 0.00027 77 3PZ 0.00004 -0.00067 -0.00036 -0.00008 -0.00055 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00004 0.00000 0.00001 0.00006 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 3S 0.00000 -0.00017 -0.00005 0.00006 -0.00033 92 3PX 0.00000 -0.00008 0.00005 -0.00002 -0.00020 93 3PY 0.00000 0.00000 -0.00003 -0.00004 -0.00002 94 3PZ 0.00002 -0.00049 0.00001 0.00014 -0.00082 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00001 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00007 0.00003 0.00020 0.00012 105 14 H 1S 0.00000 -0.00014 0.00000 -0.00052 -0.00009 106 2S 0.00018 -0.00263 0.00000 -0.00825 -0.00153 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 111 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00003 112 3S 0.00002 -0.00040 -0.00025 0.00003 -0.00169 113 3PX 0.00001 -0.00001 -0.00006 -0.00002 -0.00055 114 3PY 0.00000 -0.00001 -0.00006 -0.00019 -0.00007 115 3PZ 0.00003 -0.00049 -0.00010 0.00014 -0.00161 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00005 -0.00006 -0.00004 -0.00016 126 2PX 0.00000 -0.00004 0.00002 -0.00003 -0.00026 127 2PY 0.00000 -0.00002 0.00001 -0.00001 -0.00004 128 2PZ 0.00000 -0.00016 -0.00020 -0.00010 -0.00018 129 3S 0.00002 -0.00057 -0.00076 0.00019 -0.00037 130 3PX 0.00000 0.00006 0.00008 0.00035 -0.00122 131 3PY -0.00001 0.00000 0.00053 -0.00005 0.00126 132 3PZ 0.00011 -0.00189 -0.00230 -0.00029 0.00027 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00001 0.00001 0.00002 0.00003 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 138 4YZ 0.00000 0.00001 0.00001 0.00001 0.00003 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00005 0.00013 0.00027 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 -0.00001 0.00002 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00013 -0.00001 -0.00004 162 3PX 0.00000 -0.00008 -0.00024 -0.00003 -0.00004 163 3PY 0.00000 -0.00001 -0.00004 0.00000 -0.00001 164 3PZ 0.00000 -0.00003 -0.00013 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00008 0.00000 0.00001 177 3PX 0.00000 0.00006 0.00018 0.00001 0.00004 178 3PY 0.00000 0.00001 0.00005 0.00000 0.00000 179 3PZ 0.00000 -0.00002 -0.00015 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00017 0.00000 -0.00001 6 7 8 9 10 6 3S 0.29213 7 3PX 0.00000 0.09099 8 3PY 0.00000 0.00000 0.07874 9 3PZ 0.00000 0.00000 0.00000 0.09764 10 4XX 0.00019 0.00000 0.00000 0.00000 0.00132 11 4YY -0.00376 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00023 0.00000 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 0.00018 -0.00007 -0.00087 -0.00074 0.00000 17 2S 0.00576 0.00109 0.01098 0.01265 -0.00031 18 2PX 0.00203 0.00107 0.00127 0.00081 0.00003 19 2PY 0.02234 0.00085 0.00075 0.01719 -0.00033 20 2PZ 0.00958 0.00073 0.01416 0.00004 -0.00031 21 3S -0.00254 0.00056 0.00724 0.00504 -0.00109 22 3PX 0.00283 -0.00243 0.00108 0.00093 -0.00014 23 3PY 0.01430 -0.00026 -0.00289 0.00517 -0.00021 24 3PZ 0.00067 0.00013 0.00940 -0.00692 -0.00021 25 4XX -0.00094 -0.00011 -0.00053 -0.00022 0.00002 26 4YY 0.00034 0.00005 -0.00070 0.00080 -0.00003 27 4ZZ 0.00128 0.00011 0.00108 -0.00097 0.00001 28 4XY 0.00010 0.00029 0.00001 0.00006 0.00000 29 4XZ 0.00001 0.00038 0.00000 0.00000 -0.00001 30 4YZ 0.00095 0.00003 0.00004 0.00002 -0.00001 31 3 C 1S 0.00000 0.00001 0.00006 0.00003 0.00000 32 2S -0.00045 -0.00038 -0.00116 -0.00105 0.00000 33 2PX -0.00116 0.00004 -0.00047 -0.00104 0.00000 34 2PY -0.00157 -0.00021 -0.00118 -0.00034 0.00000 35 2PZ -0.00075 -0.00016 -0.00183 -0.00121 0.00000 36 3S -0.00028 -0.00135 -0.00274 0.00008 0.00004 37 3PX -0.00439 0.00086 -0.00054 -0.00250 0.00004 38 3PY -0.00188 0.00015 -0.00081 0.00382 -0.00008 39 3PZ -0.00036 0.00019 -0.00290 -0.00179 0.00007 40 4XX 0.00001 0.00002 -0.00002 -0.00001 0.00000 41 4YY 0.00009 0.00004 0.00016 0.00005 0.00000 42 4ZZ -0.00005 -0.00003 -0.00002 0.00001 0.00000 43 4XY 0.00002 0.00000 0.00004 0.00002 0.00000 44 4XZ 0.00000 0.00000 -0.00002 0.00001 0.00000 45 4YZ 0.00011 0.00004 0.00012 0.00007 0.00000 46 4 C 1S 0.00036 -0.00005 -0.00115 -0.00023 0.00000 47 2S 0.00204 0.00075 0.01657 0.00348 -0.00025 48 2PX 0.00113 -0.00275 0.00128 0.00033 0.00002 49 2PY 0.02561 0.00111 0.02172 0.00497 -0.00049 50 2PZ 0.00258 0.00015 0.00713 -0.00349 -0.00006 51 3S -0.01240 0.00092 0.01587 0.00335 -0.00091 52 3PX 0.00077 -0.00561 0.00078 0.00026 -0.00009 53 3PY 0.02066 0.00052 0.00683 0.00159 -0.00071 54 3PZ 0.00017 0.00008 0.00558 -0.00565 -0.00014 55 4XX -0.00062 -0.00003 -0.00110 -0.00009 0.00000 56 4YY 0.00282 0.00015 0.00092 0.00052 -0.00003 57 4ZZ -0.00104 -0.00011 -0.00074 -0.00031 0.00001 58 4XY 0.00007 0.00066 0.00007 0.00001 -0.00001 59 4XZ 0.00002 0.00006 0.00000 0.00002 0.00000 60 4YZ 0.00033 0.00003 0.00017 0.00031 0.00000 61 5 H 1S 0.03088 0.05664 0.00026 0.00837 0.00540 62 2S -0.00006 0.05381 0.00021 0.00626 0.00513 63 6 H 1S 0.03228 0.02324 0.00274 0.03909 0.00023 64 2S 0.01163 0.02512 0.00276 0.03819 0.00001 65 7 H 1S -0.00110 -0.00106 -0.00376 0.00011 -0.00001 66 2S -0.00072 -0.00343 -0.01082 -0.00042 -0.00018 67 8 H 1S -0.00240 -0.00093 -0.00195 -0.00018 0.00000 68 2S -0.00776 -0.00354 -0.00738 -0.00037 0.00015 69 9 C 1S 0.00001 0.00001 -0.00001 0.00003 0.00000 70 2S -0.00025 -0.00005 0.00002 -0.00041 0.00000 71 2PX -0.00031 -0.00011 -0.00001 -0.00012 0.00000 72 2PY -0.00019 0.00018 0.00005 -0.00020 0.00000 73 2PZ -0.00015 0.00012 -0.00015 -0.00034 0.00000 74 3S 0.00043 0.00036 0.00059 0.00068 0.00002 75 3PX -0.00148 -0.00029 -0.00020 -0.00178 0.00000 76 3PY 0.00063 0.00028 -0.00025 0.00056 -0.00001 77 3PZ -0.00101 -0.00022 -0.00026 -0.00061 -0.00003 78 4XX 0.00004 0.00004 0.00000 -0.00015 0.00000 79 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 80 4ZZ 0.00003 -0.00006 0.00000 0.00020 0.00000 81 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 82 4XZ 0.00001 0.00000 0.00001 0.00001 0.00000 83 4YZ 0.00001 0.00001 0.00000 0.00001 0.00000 84 10 H 1S 0.00002 -0.00004 0.00003 0.00004 0.00000 85 2S 0.00052 -0.00025 0.00022 0.00077 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00007 -0.00001 0.00001 0.00001 0.00000 88 2PX -0.00012 0.00009 0.00003 -0.00026 0.00000 89 2PY -0.00007 0.00002 0.00000 -0.00005 0.00000 90 2PZ -0.00045 0.00039 0.00001 -0.00066 0.00000 91 3S -0.00170 -0.00018 0.00020 -0.00138 0.00000 92 3PX -0.00068 0.00014 -0.00004 -0.00091 0.00001 93 3PY -0.00027 -0.00011 -0.00013 -0.00007 0.00000 94 3PZ -0.00368 0.00172 0.00035 -0.00326 0.00003 95 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 96 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 97 4ZZ 0.00002 0.00001 0.00000 0.00003 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ -0.00001 0.00000 0.00000 -0.00001 0.00000 100 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00001 0.00000 0.00000 0.00002 0.00000 102 2S 0.00016 -0.00001 0.00009 0.00019 0.00000 103 13 H 1S 0.00007 0.00001 0.00018 0.00004 0.00000 104 2S 0.00107 0.00026 0.00215 0.00084 -0.00001 105 14 H 1S -0.00368 0.00001 -0.00288 -0.00121 0.00000 106 2S -0.01477 0.00006 -0.01310 -0.00384 -0.00003 107 15 C 1S 0.00002 0.00001 0.00000 0.00003 0.00000 108 2S -0.00045 -0.00006 -0.00005 -0.00044 0.00000 109 2PX -0.00049 -0.00012 -0.00006 -0.00057 0.00000 110 2PY -0.00007 -0.00002 -0.00025 -0.00022 0.00000 111 2PZ -0.00031 0.00025 -0.00001 -0.00004 0.00000 112 3S -0.00435 -0.00115 0.00002 -0.00676 0.00005 113 3PX -0.00250 -0.00038 -0.00003 -0.00290 0.00002 114 3PY -0.00034 -0.00021 -0.00080 -0.00037 0.00000 115 3PZ -0.00093 0.00057 0.00031 -0.00270 0.00005 116 4XX -0.00001 -0.00001 0.00000 -0.00003 0.00000 117 4YY 0.00002 0.00001 0.00000 0.00002 0.00000 118 4ZZ 0.00001 0.00001 -0.00001 0.00002 0.00000 119 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00000 120 4XZ -0.00002 -0.00001 0.00000 -0.00002 0.00000 121 4YZ -0.00001 -0.00001 -0.00002 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00003 -0.00008 0.00000 -0.00011 0.00000 124 17 C 1S 0.00003 0.00002 0.00005 0.00008 0.00000 125 2S -0.00068 -0.00041 -0.00082 -0.00166 0.00000 126 2PX -0.00014 0.00008 -0.00030 -0.00273 0.00000 127 2PY -0.00074 0.00011 0.00017 -0.00099 0.00000 128 2PZ -0.00292 -0.00091 -0.00131 -0.00049 0.00002 129 3S 0.00125 -0.00031 -0.00049 0.00243 0.00005 130 3PX 0.00183 -0.00025 0.00074 -0.00336 -0.00005 131 3PY 0.00033 0.00121 0.00026 0.00150 -0.00010 132 3PZ -0.00787 -0.00316 -0.00107 0.00274 0.00028 133 4XX 0.00004 0.00001 -0.00001 -0.00006 0.00000 134 4YY -0.00002 -0.00001 0.00002 0.00002 0.00000 135 4ZZ 0.00008 0.00007 0.00010 0.00028 0.00000 136 4XY 0.00004 0.00000 -0.00001 0.00007 0.00000 137 4XZ 0.00002 0.00000 0.00001 0.00007 0.00000 138 4YZ 0.00011 0.00003 -0.00001 0.00013 0.00000 139 18 H 1S 0.00008 0.00001 0.00009 0.00015 0.00000 140 2S 0.00138 0.00027 0.00121 0.00223 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00002 0.00001 -0.00001 0.00002 0.00000 144 2PY 0.00000 -0.00004 -0.00001 0.00001 0.00000 145 2PZ 0.00001 0.00004 -0.00001 0.00002 0.00000 146 3S -0.00003 0.00013 -0.00002 0.00008 0.00000 147 3PX 0.00036 0.00003 -0.00011 0.00027 0.00000 148 3PY 0.00003 -0.00035 -0.00003 0.00013 0.00000 149 3PZ 0.00019 0.00025 -0.00007 0.00018 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S -0.00010 -0.00010 -0.00002 0.00002 0.00000 158 2PX -0.00002 -0.00041 -0.00005 0.00037 0.00000 159 2PY 0.00004 0.00000 0.00000 0.00003 0.00000 160 2PZ -0.00010 -0.00045 -0.00001 0.00016 0.00000 161 3S -0.00109 -0.00112 -0.00014 -0.00014 0.00000 162 3PX -0.00007 -0.00234 -0.00027 0.00213 0.00001 163 3PY 0.00027 -0.00011 0.00005 0.00012 0.00000 164 3PZ -0.00066 -0.00235 -0.00005 0.00055 0.00000 165 4XX -0.00001 -0.00002 0.00000 0.00003 0.00000 166 4YY 0.00001 -0.00002 0.00000 0.00001 0.00000 167 4ZZ 0.00001 0.00005 0.00000 -0.00002 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00010 0.00000 0.00002 0.00000 173 2PX 0.00003 -0.00010 0.00000 0.00003 0.00000 174 2PY 0.00001 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00005 -0.00010 0.00001 0.00000 0.00000 176 3S 0.00012 -0.00064 0.00001 0.00013 0.00000 177 3PX 0.00075 0.00027 0.00006 0.00039 0.00000 178 3PY 0.00005 0.00015 0.00003 -0.00002 0.00000 179 3PZ -0.00026 -0.00069 0.00002 -0.00002 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00002 0.00000 0.00004 0.00000 188 23 H 1S -0.00007 -0.00009 0.00001 -0.00001 0.00000 189 2S -0.00042 0.00097 0.00004 -0.00015 0.00001 11 12 13 14 15 11 4YY 0.00146 12 4ZZ -0.00009 0.00089 13 4XY 0.00000 0.00000 0.00056 14 4XZ 0.00000 0.00000 0.00000 0.00141 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 16 2 C 1S -0.00003 -0.00002 -0.00001 -0.00001 -0.00010 17 2S 0.00064 0.00040 0.00010 0.00011 0.00165 18 2PX 0.00012 0.00007 0.00040 0.00049 0.00017 19 2PY -0.00073 0.00104 0.00008 0.00014 0.00111 20 2PZ 0.00133 -0.00061 0.00017 0.00004 0.00083 21 3S 0.00104 0.00095 0.00003 0.00003 0.00072 22 3PX 0.00003 0.00020 0.00031 0.00038 0.00007 23 3PY -0.00076 0.00076 0.00000 0.00003 0.00002 24 3PZ 0.00122 -0.00096 0.00005 0.00000 0.00002 25 4XX -0.00001 -0.00002 0.00000 0.00000 -0.00003 26 4YY 0.00007 -0.00011 -0.00001 -0.00001 -0.00002 27 4ZZ -0.00016 0.00004 0.00000 -0.00002 -0.00002 28 4XY -0.00001 0.00000 0.00000 -0.00003 0.00000 29 4XZ -0.00001 -0.00001 0.00000 -0.00004 0.00001 30 4YZ -0.00004 0.00001 0.00001 0.00000 0.00004 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00001 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 35 2PZ -0.00002 0.00001 0.00002 0.00000 0.00003 36 3S -0.00004 0.00000 0.00002 0.00001 0.00004 37 3PX 0.00003 -0.00006 0.00000 0.00000 0.00006 38 3PY 0.00007 -0.00003 0.00000 0.00001 -0.00002 39 3PZ -0.00024 0.00019 0.00005 -0.00001 0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00009 0.00000 -0.00001 0.00000 -0.00003 47 2S 0.00196 -0.00022 0.00014 0.00002 0.00050 48 2PX 0.00023 0.00000 0.00078 0.00013 0.00007 49 2PY 0.00071 -0.00054 0.00031 0.00005 0.00111 50 2PZ 0.00094 0.00000 0.00008 0.00000 0.00026 51 3S 0.00285 -0.00068 0.00007 0.00001 0.00031 52 3PX 0.00017 0.00003 0.00056 0.00011 0.00002 53 3PY 0.00041 -0.00090 0.00006 0.00001 0.00021 54 3PZ 0.00078 -0.00027 0.00002 0.00000 0.00029 55 4XX -0.00001 0.00000 0.00000 0.00000 -0.00001 56 4YY 0.00003 -0.00002 -0.00001 0.00000 -0.00003 57 4ZZ -0.00004 0.00000 0.00001 0.00000 0.00000 58 4XY -0.00001 -0.00002 -0.00008 -0.00004 -0.00001 59 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00006 0.00000 -0.00001 0.00000 -0.00003 61 5 H 1S -0.00100 -0.00072 0.00012 0.00187 0.00002 62 2S -0.00219 -0.00166 0.00002 0.00049 0.00000 63 6 H 1S -0.00094 0.00224 0.00028 0.00359 0.00045 64 2S -0.00199 0.00295 0.00006 0.00086 0.00010 65 7 H 1S 0.00004 0.00000 0.00004 0.00001 0.00001 66 2S 0.00008 0.00019 0.00017 0.00004 -0.00001 67 8 H 1S 0.00006 0.00000 0.00003 0.00000 0.00001 68 2S 0.00026 -0.00017 0.00011 -0.00002 0.00008 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 3S -0.00002 0.00001 0.00000 0.00000 0.00001 75 3PX -0.00004 0.00013 0.00000 0.00006 -0.00001 76 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 77 3PZ -0.00004 0.00011 0.00001 0.00012 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00001 0.00001 92 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 94 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 105 14 H 1S 0.00009 -0.00001 0.00000 0.00000 0.00000 106 2S 0.00074 -0.00029 0.00001 0.00000 -0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00001 0.00000 0.00000 0.00001 113 3PX 0.00001 -0.00002 0.00000 0.00002 0.00000 114 3PY 0.00000 -0.00002 -0.00001 0.00000 -0.00001 115 3PZ -0.00006 0.00005 -0.00001 -0.00002 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00001 0.00000 126 2PX -0.00001 0.00005 0.00000 -0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00001 0.00002 0.00006 0.00001 129 3S -0.00005 -0.00001 0.00001 0.00004 0.00004 130 3PX -0.00013 0.00035 -0.00001 -0.00003 0.00002 131 3PY 0.00003 0.00003 0.00000 -0.00004 -0.00001 132 3PZ 0.00007 -0.00033 0.00006 0.00025 0.00002 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 16 17 18 19 20 16 2 C 1S 2.05586 17 2S -0.01356 0.32726 18 2PX 0.00000 0.00000 0.36710 19 2PY 0.00000 0.00000 0.00000 0.40454 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38623 21 3S -0.03694 0.23671 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11003 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07671 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09883 25 4XX -0.00096 -0.00826 0.00000 0.00000 0.00000 26 4YY -0.00140 -0.00019 0.00000 0.00000 0.00000 27 4ZZ -0.00113 -0.00492 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 33 2PX 0.00000 -0.00001 0.00000 -0.00004 -0.00002 34 2PY 0.00000 -0.00003 0.00000 -0.00007 -0.00002 35 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 36 3S 0.00005 -0.00081 -0.00028 -0.00065 -0.00030 37 3PX 0.00001 -0.00030 -0.00056 -0.00081 -0.00037 38 3PY 0.00007 -0.00058 -0.00048 0.00137 -0.00076 39 3PZ 0.00000 0.00010 -0.00037 0.00022 -0.00038 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00012 -0.00001 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00016 0.00000 -0.00051 -0.00005 50 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 51 3S -0.00001 -0.00033 0.00000 -0.00322 0.00007 52 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 53 3PY 0.00008 -0.00218 0.00000 -0.00685 -0.00048 54 3PZ 0.00000 0.00002 0.00000 0.00042 0.00036 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00006 0.00001 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 5 H 1S 0.00000 -0.00013 -0.00020 -0.00010 -0.00024 62 2S 0.00017 -0.00249 -0.00468 -0.00168 -0.00215 63 6 H 1S 0.00000 -0.00020 0.00001 -0.00011 -0.00034 64 2S 0.00021 -0.00360 -0.00015 -0.00135 -0.00503 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00011 0.00010 0.00023 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00007 0.00002 0.00023 0.00011 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00024 -0.00010 0.00000 -0.00009 71 2PX 0.00000 -0.00018 0.00177 0.00014 0.00096 72 2PY 0.00000 -0.00004 -0.00004 -0.00008 -0.00003 73 2PZ 0.00000 0.00001 0.00163 0.00006 0.00058 74 3S 0.00024 -0.00161 -0.00041 0.00076 -0.00131 75 3PX 0.00016 -0.00242 0.00351 0.00038 0.00491 76 3PY 0.00000 -0.00036 -0.00053 0.00115 -0.00019 77 3PZ 0.00012 -0.00077 0.00640 0.00009 0.00058 78 4XX 0.00000 0.00005 0.00017 0.00001 0.00017 79 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00002 80 4ZZ 0.00000 0.00001 0.00001 0.00000 -0.00001 81 4XY 0.00000 0.00001 0.00002 0.00001 0.00001 82 4XZ 0.00000 0.00005 0.00015 0.00001 0.00003 83 4YZ 0.00000 0.00001 0.00002 0.00001 0.00001 84 10 H 1S 0.00000 -0.00007 -0.00011 -0.00001 -0.00011 85 2S 0.00007 -0.00114 -0.00102 -0.00016 -0.00138 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 88 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 -0.00001 -0.00001 -0.00001 90 2PZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 91 3S 0.00000 -0.00020 0.00003 -0.00068 0.00003 92 3PX 0.00002 -0.00062 -0.00013 0.00002 -0.00052 93 3PY -0.00001 0.00008 0.00004 -0.00033 -0.00008 94 3PZ 0.00002 -0.00086 -0.00105 -0.00068 -0.00033 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 -0.00002 -0.00002 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00001 0.00003 0.00000 105 14 H 1S -0.00192 0.03050 0.01145 0.08050 0.00590 106 2S -0.00099 0.01077 0.00523 0.05436 0.00392 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00008 -0.00014 -0.00009 -0.00012 109 2PX 0.00000 -0.00007 -0.00002 -0.00004 -0.00016 110 2PY 0.00000 -0.00018 -0.00021 -0.00013 -0.00015 111 2PZ 0.00000 -0.00012 -0.00021 -0.00006 -0.00004 112 3S -0.00001 -0.00087 0.00075 -0.00339 -0.00007 113 3PX -0.00006 0.00022 0.00080 -0.00096 -0.00031 114 3PY 0.00015 -0.00237 -0.00100 -0.00147 -0.00214 115 3PZ -0.00005 -0.00017 0.00057 -0.00109 0.00077 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00001 119 4XY 0.00000 0.00001 -0.00002 0.00002 0.00007 120 4XZ 0.00000 0.00001 0.00002 0.00000 0.00002 121 4YZ 0.00000 0.00001 0.00007 0.00000 -0.00001 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00014 0.00027 0.00003 0.00023 124 17 C 1S 0.00000 -0.00070 -0.00163 -0.00006 -0.00175 125 2S -0.00074 0.01364 0.02261 0.00065 0.02368 126 2PX -0.00178 0.02413 -0.00184 0.00250 0.06019 127 2PY -0.00005 0.00077 0.00214 0.00299 0.00078 128 2PZ -0.00168 0.02235 0.06412 -0.00006 0.00661 129 3S 0.00056 0.00691 0.01136 0.00198 0.01360 130 3PX -0.00068 0.01216 0.00404 0.00146 0.02448 131 3PY -0.00006 0.00001 0.00224 0.00761 0.00051 132 3PZ 0.00031 0.00380 0.02708 -0.00063 0.00096 133 4XX -0.00004 0.00054 -0.00087 0.00006 0.00189 134 4YY 0.00001 -0.00072 -0.00076 0.00004 -0.00099 135 4ZZ -0.00005 0.00068 0.00178 0.00007 -0.00112 136 4XY -0.00001 0.00006 -0.00001 0.00093 0.00015 137 4XZ -0.00019 0.00178 0.00065 0.00016 0.00080 138 4YZ -0.00001 0.00008 0.00015 0.00113 0.00003 139 18 H 1S 0.00000 -0.00020 -0.00028 -0.00006 -0.00041 140 2S 0.00027 -0.00346 -0.00423 -0.00119 -0.00589 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00003 -0.00015 0.00000 0.00002 162 3PX 0.00000 -0.00013 -0.00109 -0.00001 -0.00001 163 3PY 0.00000 0.00000 0.00002 -0.00002 0.00000 164 3PZ 0.00000 -0.00001 -0.00014 0.00000 0.00007 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00002 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00002 0.00000 0.00000 21 22 23 24 25 21 3S 0.31781 22 3PX 0.00000 0.12533 23 3PY 0.00000 0.00000 0.05568 24 3PZ 0.00000 0.00000 0.00000 0.09991 25 4XX -0.00671 0.00000 0.00000 0.00000 0.00140 26 4YY 0.00103 0.00000 0.00000 0.00000 -0.00009 27 4ZZ -0.00337 0.00000 0.00000 0.00000 -0.00003 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 0.00005 0.00000 0.00006 0.00000 0.00000 32 2S -0.00070 -0.00001 -0.00054 -0.00001 0.00000 33 2PX 0.00016 -0.00067 0.00044 -0.00029 0.00000 34 2PY -0.00146 0.00000 -0.00027 -0.00036 0.00000 35 2PZ 0.00013 -0.00025 0.00015 -0.00040 0.00000 36 3S -0.00527 -0.00068 -0.00182 -0.00074 0.00001 37 3PX 0.00037 -0.00467 0.00080 -0.00120 0.00002 38 3PY -0.00410 -0.00107 0.00153 -0.00149 -0.00002 39 3PZ 0.00041 -0.00139 0.00018 -0.00260 -0.00002 40 4XX 0.00001 0.00000 -0.00003 0.00003 0.00000 41 4YY -0.00002 -0.00006 0.00003 -0.00004 0.00000 42 4ZZ 0.00003 0.00003 0.00001 -0.00001 0.00000 43 4XY 0.00002 -0.00001 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00006 0.00001 0.00000 47 2S -0.00019 0.00000 -0.00132 -0.00013 0.00000 48 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 49 2PY -0.00110 0.00000 -0.00203 -0.00091 0.00000 50 2PZ 0.00012 0.00000 0.00042 0.00056 0.00000 51 3S 0.00093 -0.00001 -0.00531 -0.00003 -0.00001 52 3PX 0.00000 0.00110 0.00001 0.00000 0.00000 53 3PY -0.00296 -0.00001 -0.00648 -0.00161 -0.00007 54 3PZ 0.00056 0.00000 0.00109 0.00236 -0.00002 55 4XX -0.00001 0.00000 -0.00006 -0.00002 0.00000 56 4YY 0.00009 0.00000 0.00021 0.00004 0.00000 57 4ZZ -0.00002 0.00000 0.00000 0.00001 0.00000 58 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00000 0.00005 -0.00006 0.00000 61 5 H 1S -0.00204 -0.00194 0.00027 -0.00031 0.00003 62 2S -0.01118 -0.00956 -0.00132 0.00328 0.00053 63 6 H 1S -0.00158 -0.00005 -0.00027 -0.00499 -0.00001 64 2S -0.00596 -0.00075 -0.00121 -0.01473 -0.00007 65 7 H 1S -0.00001 0.00008 -0.00012 0.00000 0.00000 66 2S -0.00022 0.00108 -0.00080 -0.00008 -0.00001 67 8 H 1S 0.00002 0.00000 0.00005 0.00014 0.00000 68 2S 0.00035 0.00009 0.00106 0.00122 0.00000 69 9 C 1S 0.00006 0.00037 -0.00001 -0.00006 0.00000 70 2S 0.00010 -0.00456 0.00022 0.00058 0.00006 71 2PX -0.00035 0.00269 0.00042 0.00462 0.00012 72 2PY -0.00049 -0.00003 0.00083 0.00003 0.00002 73 2PZ 0.00177 0.00394 0.00029 0.00142 0.00012 74 3S -0.00060 -0.00843 0.00098 0.00017 0.00051 75 3PX 0.00039 0.00217 0.00069 0.00989 0.00059 76 3PY -0.00047 -0.00135 0.00165 -0.00023 0.00009 77 3PZ 0.00185 0.00647 0.00035 -0.00026 0.00056 78 4XX 0.00080 0.00072 0.00010 0.00097 -0.00001 79 4YY -0.00022 -0.00055 -0.00001 -0.00019 0.00000 80 4ZZ -0.00032 0.00055 -0.00007 -0.00023 0.00000 81 4XY 0.00000 0.00005 0.00009 0.00001 0.00000 82 4XZ 0.00011 0.00025 0.00001 0.00005 -0.00001 83 4YZ 0.00001 0.00008 0.00000 0.00000 0.00000 84 10 H 1S -0.00147 -0.00216 0.00041 -0.00088 0.00001 85 2S -0.00737 -0.00311 0.00124 -0.00366 0.00012 86 11 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 87 2S -0.00012 -0.00021 0.00001 -0.00017 0.00000 88 2PX 0.00011 -0.00052 0.00031 0.00022 0.00000 89 2PY 0.00008 -0.00040 0.00019 -0.00054 0.00000 90 2PZ 0.00015 -0.00145 0.00050 0.00011 0.00000 91 3S -0.00034 -0.00038 -0.00040 0.00030 0.00001 92 3PX -0.00022 -0.00129 0.00125 -0.00031 0.00010 93 3PY -0.00034 0.00067 -0.00010 -0.00124 -0.00008 94 3PZ 0.00101 -0.00715 0.00117 -0.00016 0.00019 95 4XX 0.00002 0.00000 0.00002 0.00003 0.00000 96 4YY 0.00000 -0.00004 -0.00001 -0.00003 0.00000 97 4ZZ -0.00001 0.00004 -0.00002 0.00002 0.00000 98 4XY 0.00000 0.00002 0.00001 0.00006 0.00000 99 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00000 100 4YZ 0.00002 0.00002 0.00002 0.00003 0.00000 101 12 H 1S -0.00001 0.00002 -0.00004 0.00001 0.00000 102 2S 0.00003 -0.00006 -0.00040 -0.00030 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00016 -0.00010 0.00004 -0.00003 0.00000 105 14 H 1S 0.04400 0.00499 0.03928 0.00215 -0.00085 106 2S 0.02449 0.00084 0.03758 0.00305 -0.00067 107 15 C 1S 0.00003 0.00004 -0.00001 0.00005 0.00000 108 2S -0.00126 -0.00131 -0.00054 -0.00104 0.00000 109 2PX -0.00102 -0.00004 0.00123 -0.00245 -0.00001 110 2PY 0.00042 -0.00011 0.00072 -0.00045 0.00001 111 2PZ -0.00260 -0.00216 -0.00057 -0.00006 0.00002 112 3S 0.00040 0.00387 -0.00359 -0.00092 0.00006 113 3PX 0.00144 0.00001 0.00210 -0.00420 -0.00014 114 3PY -0.00200 0.00098 -0.00014 -0.00271 0.00007 115 3PZ -0.00156 -0.00027 -0.00145 0.00047 0.00025 116 4XX 0.00014 0.00006 0.00009 0.00010 0.00000 117 4YY -0.00014 -0.00014 -0.00001 -0.00009 0.00000 118 4ZZ 0.00013 0.00016 -0.00003 0.00010 0.00000 119 4XY 0.00010 -0.00009 0.00004 0.00023 0.00000 120 4XZ 0.00007 0.00003 0.00002 0.00003 0.00000 121 4YZ 0.00008 0.00028 0.00002 -0.00005 0.00000 122 16 H 1S 0.00012 0.00014 -0.00002 0.00014 0.00000 123 2S 0.00189 0.00194 0.00010 0.00152 0.00000 124 17 C 1S -0.00074 -0.00095 -0.00006 -0.00087 -0.00003 125 2S 0.01475 0.01275 0.00085 0.00973 0.00047 126 2PX 0.02468 0.00373 0.00097 0.02615 -0.00124 127 2PY -0.00048 0.00098 0.00721 0.00025 0.00008 128 2PZ 0.01829 0.03205 -0.00020 0.00034 0.00229 129 3S -0.02054 -0.00240 0.00107 0.00025 0.00071 130 3PX 0.01175 0.02334 0.00071 0.01916 -0.00197 131 3PY -0.00048 0.00219 0.00636 -0.00007 0.00015 132 3PZ -0.00459 0.02607 -0.00069 0.01052 0.00268 133 4XX 0.00146 -0.00128 0.00002 0.00219 -0.00003 134 4YY -0.00226 -0.00079 -0.00006 -0.00125 0.00001 135 4ZZ 0.00057 0.00175 -0.00003 -0.00126 0.00000 136 4XY 0.00005 0.00000 0.00031 0.00004 0.00000 137 4XZ 0.00061 -0.00001 0.00001 -0.00001 -0.00003 138 4YZ 0.00008 0.00006 0.00023 0.00000 -0.00001 139 18 H 1S -0.00444 -0.00208 0.00030 -0.00206 0.00001 140 2S -0.01721 -0.00834 0.00014 -0.00772 -0.00003 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00001 0.00001 -0.00003 -0.00001 0.00000 144 2PY -0.00001 0.00001 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S -0.00006 -0.00004 0.00003 -0.00007 0.00000 147 3PX -0.00015 0.00022 -0.00034 -0.00008 0.00000 148 3PY -0.00016 0.00014 -0.00001 0.00006 0.00000 149 3PZ -0.00008 0.00005 -0.00012 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00006 0.00017 0.00005 -0.00001 0.00000 158 2PX -0.00069 -0.00002 -0.00011 -0.00016 0.00000 159 2PY -0.00001 0.00003 -0.00011 0.00000 0.00000 160 2PZ -0.00015 0.00005 -0.00001 0.00025 0.00000 161 3S -0.00017 0.00142 0.00025 -0.00005 -0.00001 162 3PX -0.00529 -0.00034 -0.00059 -0.00093 0.00008 163 3PY -0.00005 0.00018 -0.00076 0.00000 0.00000 164 3PZ -0.00104 0.00014 -0.00007 0.00202 0.00001 165 4XX -0.00004 0.00006 0.00000 0.00000 0.00000 166 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 167 4ZZ 0.00004 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 173 2PX 0.00002 -0.00002 -0.00002 0.00000 0.00000 174 2PY 0.00001 -0.00001 -0.00001 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00005 0.00015 -0.00007 0.00001 0.00000 177 3PX -0.00012 0.00022 -0.00029 0.00001 0.00000 178 3PY 0.00002 -0.00017 -0.00001 0.00000 0.00000 179 3PZ -0.00002 -0.00002 0.00000 0.00013 0.00000 180 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 -0.00005 0.00002 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00001 -0.00001 0.00001 -0.00001 0.00000 189 2S 0.00046 -0.00009 0.00029 -0.00017 0.00000 26 27 28 29 30 26 4YY 0.00144 27 4ZZ -0.00015 0.00128 28 4XY 0.00000 0.00000 0.00075 29 4XZ 0.00000 0.00000 0.00000 0.00077 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00004 0.00000 -0.00001 0.00000 -0.00001 37 3PX 0.00000 -0.00003 0.00000 0.00000 0.00002 38 3PY 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 39 3PZ -0.00003 0.00002 0.00001 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00011 -0.00001 0.00000 0.00000 0.00000 50 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 51 3S 0.00026 -0.00009 0.00000 0.00000 -0.00001 52 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 53 3PY 0.00081 -0.00026 0.00000 0.00000 -0.00002 54 3PZ -0.00006 0.00002 0.00000 0.00000 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00001 0.00003 0.00006 0.00001 62 2S -0.00030 -0.00007 0.00008 0.00026 -0.00004 63 6 H 1S -0.00001 0.00012 0.00001 0.00002 0.00002 64 2S -0.00026 0.00088 0.00002 0.00008 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00001 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00002 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00001 0.00000 0.00000 0.00006 0.00000 71 2PX -0.00002 0.00002 0.00002 0.00020 0.00001 72 2PY 0.00000 0.00000 0.00001 0.00002 0.00001 73 2PZ -0.00001 -0.00001 0.00001 0.00007 0.00001 74 3S -0.00021 -0.00006 0.00003 0.00019 -0.00002 75 3PX -0.00032 0.00013 0.00003 0.00030 0.00003 76 3PY 0.00000 -0.00004 0.00005 0.00003 -0.00003 77 3PZ -0.00007 -0.00006 0.00003 0.00010 0.00001 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 85 2S -0.00003 0.00004 0.00000 0.00006 0.00003 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00003 -0.00002 -0.00001 0.00001 0.00003 92 3PX -0.00003 -0.00005 0.00002 0.00003 0.00001 93 3PY 0.00003 0.00001 -0.00001 -0.00002 0.00001 94 3PZ -0.00003 -0.00007 0.00003 0.00004 0.00003 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00480 -0.00111 0.00165 0.00003 0.00106 106 2S 0.00474 -0.00251 0.00034 -0.00001 0.00026 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00001 0.00000 0.00002 109 2PX 0.00001 0.00001 0.00001 0.00001 0.00002 110 2PY 0.00002 0.00000 0.00004 0.00001 0.00005 111 2PZ 0.00000 -0.00001 0.00002 0.00000 0.00001 112 3S 0.00008 -0.00007 0.00011 0.00001 0.00015 113 3PX 0.00002 0.00009 0.00001 0.00003 0.00008 114 3PY 0.00021 -0.00012 0.00007 0.00000 0.00008 115 3PZ -0.00008 -0.00008 0.00006 0.00000 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 -0.00001 0.00000 -0.00001 124 17 C 1S 0.00001 -0.00004 0.00000 -0.00021 -0.00001 125 2S -0.00071 0.00048 0.00004 0.00193 0.00008 126 2PX -0.00075 0.00221 0.00004 0.00063 0.00013 127 2PY 0.00003 0.00008 0.00103 0.00008 0.00112 128 2PZ -0.00085 -0.00145 0.00010 0.00095 0.00010 129 3S -0.00176 0.00127 -0.00001 0.00059 -0.00001 130 3PX -0.00061 0.00260 0.00000 -0.00002 0.00000 131 3PY -0.00007 -0.00002 0.00032 0.00003 0.00023 132 3PZ -0.00060 -0.00169 -0.00001 -0.00001 0.00000 133 4XX 0.00000 0.00006 0.00000 -0.00004 0.00000 134 4YY 0.00004 0.00000 0.00000 -0.00002 0.00000 135 4ZZ 0.00000 -0.00004 -0.00001 0.00001 -0.00001 136 4XY 0.00000 -0.00002 -0.00005 0.00000 -0.00009 137 4XZ -0.00004 -0.00001 0.00000 0.00007 -0.00001 138 4YZ -0.00001 -0.00001 -0.00010 0.00000 -0.00009 139 18 H 1S 0.00000 0.00004 0.00003 0.00002 0.00004 140 2S 0.00003 0.00035 0.00012 -0.00005 0.00018 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 2.05419 32 2S -0.01374 0.32632 33 2PX 0.00000 0.00000 0.35669 34 2PY 0.00000 0.00000 0.00000 0.42239 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38503 36 3S -0.03281 0.21905 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11671 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07787 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09336 40 4XX -0.00094 -0.00929 0.00000 0.00000 0.00000 41 4YY -0.00154 0.00151 0.00000 0.00000 0.00000 42 4ZZ -0.00116 -0.00516 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00022 -0.00040 -0.00001 -0.00104 47 2S -0.00021 0.00546 0.00742 0.00015 0.01935 48 2PX -0.00039 0.00759 0.00061 0.00009 0.02303 49 2PY 0.00000 0.00001 -0.00007 0.00074 0.00019 50 2PZ -0.00120 0.02357 0.02357 0.00037 0.04116 51 3S -0.00004 0.00663 0.01367 0.00064 0.02238 52 3PX -0.00042 0.00670 -0.00271 0.00002 0.01265 53 3PY 0.00000 -0.00021 -0.00005 0.00343 -0.00009 54 3PZ -0.00154 0.01956 0.01212 0.00009 0.01292 55 4XX 0.00000 -0.00012 -0.00024 0.00000 0.00028 56 4YY 0.00000 -0.00031 -0.00022 0.00001 -0.00066 57 4ZZ -0.00008 0.00160 0.00194 0.00002 -0.00005 58 4XY 0.00000 0.00001 0.00000 0.00032 0.00001 59 4XZ -0.00008 0.00138 -0.00003 0.00001 0.00187 60 4YZ 0.00000 0.00002 0.00001 0.00096 0.00003 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00016 0.00005 0.00014 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00006 -0.00002 0.00003 0.00028 65 7 H 1S 0.00000 -0.00015 -0.00031 -0.00003 -0.00018 66 2S 0.00018 -0.00257 -0.00743 -0.00027 -0.00099 67 8 H 1S 0.00000 -0.00018 -0.00001 -0.00003 -0.00043 68 2S 0.00017 -0.00296 -0.00006 -0.00033 -0.00662 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00003 -0.00014 -0.00007 0.00000 75 3PX 0.00000 -0.00012 -0.00003 -0.00015 -0.00001 76 3PY 0.00000 0.00002 -0.00047 -0.00002 -0.00002 77 3PZ 0.00000 -0.00002 -0.00007 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00001 0.00001 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00001 -0.00004 0.00000 -0.00001 88 2PX 0.00000 -0.00003 0.00017 0.00001 0.00003 89 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00012 0.00001 0.00001 91 3S 0.00003 -0.00031 0.00019 0.00011 -0.00034 92 3PX 0.00002 -0.00057 0.00201 0.00040 0.00066 93 3PY 0.00001 -0.00016 -0.00042 0.00001 -0.00017 94 3PZ 0.00001 -0.00004 0.00316 0.00004 -0.00015 95 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 -0.00002 -0.00003 0.00000 -0.00002 102 2S 0.00003 -0.00055 0.00090 -0.00012 0.00085 103 13 H 1S -0.00195 0.03069 0.00221 0.08489 0.01107 104 2S -0.00120 0.01220 0.00200 0.05490 0.00803 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00002 0.00001 0.00000 107 15 C 1S 0.00000 -0.00076 -0.00060 -0.00226 -0.00071 108 2S -0.00078 0.01400 0.00867 0.02990 0.00962 109 2PX -0.00063 0.00838 0.00597 0.01757 0.01437 110 2PY -0.00224 0.02997 0.01711 0.03036 0.01935 111 2PZ -0.00078 0.00971 0.01616 0.01810 0.00084 112 3S 0.00014 0.00964 0.00004 0.02228 0.00304 113 3PX -0.00016 0.00435 0.02528 0.00451 0.00632 114 3PY -0.00090 0.01083 0.00785 0.00066 0.00610 115 3PZ 0.00001 0.00346 0.00637 0.00153 0.01069 116 4XX 0.00001 -0.00038 -0.00004 -0.00026 -0.00008 117 4YY -0.00008 0.00086 0.00093 -0.00171 0.00108 118 4ZZ 0.00002 -0.00044 -0.00009 -0.00025 -0.00017 119 4XY -0.00010 0.00092 0.00020 0.00095 0.00094 120 4XZ -0.00002 0.00017 0.00007 0.00062 0.00001 121 4YZ -0.00013 0.00121 0.00097 0.00117 0.00001 122 16 H 1S 0.00000 -0.00022 -0.00024 -0.00017 -0.00036 123 2S 0.00027 -0.00342 -0.00412 -0.00202 -0.00537 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00008 -0.00001 -0.00033 -0.00001 126 2PX 0.00000 0.00001 -0.00003 0.00001 0.00000 127 2PY 0.00000 -0.00035 -0.00002 -0.00092 -0.00002 128 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 129 3S -0.00001 -0.00086 0.00034 -0.00335 0.00020 130 3PX -0.00001 0.00016 -0.00152 0.00041 -0.00002 131 3PY 0.00007 -0.00243 0.00061 -0.00456 0.00014 132 3PZ -0.00001 0.00010 -0.00001 0.00059 -0.00101 133 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4YY 0.00000 0.00003 0.00000 0.00017 0.00001 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00014 0.00005 0.00043 0.00004 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00021 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 36 37 38 39 40 36 3S 0.25371 37 3PX 0.00000 0.13436 38 3PY 0.00000 0.00000 0.05420 39 3PZ 0.00000 0.00000 0.00000 0.09116 40 4XX -0.00653 0.00000 0.00000 0.00000 0.00116 41 4YY 0.00283 0.00000 0.00000 0.00000 -0.00012 42 4ZZ -0.00436 0.00000 0.00000 0.00000 0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00017 -0.00032 -0.00001 -0.00043 0.00000 47 2S 0.00347 0.00469 0.00022 0.01004 0.00003 48 2PX 0.00599 -0.00158 -0.00017 0.00712 -0.00024 49 2PY -0.00001 0.00001 -0.00072 0.00041 0.00001 50 2PZ 0.01925 0.00912 -0.00034 0.00889 0.00033 51 3S -0.00301 0.01338 0.00062 0.00550 0.00034 52 3PX 0.00404 -0.00396 -0.00019 0.00457 -0.00059 53 3PY -0.00011 0.00000 -0.00205 0.00018 0.00002 54 3PZ 0.01229 0.00492 -0.00039 0.00027 0.00066 55 4XX -0.00017 -0.00082 0.00001 0.00139 0.00001 56 4YY -0.00082 -0.00038 0.00000 -0.00099 0.00000 57 4ZZ 0.00188 0.00192 -0.00003 -0.00085 -0.00013 58 4XY 0.00000 0.00000 0.00015 -0.00001 0.00000 59 4XZ 0.00058 0.00013 -0.00001 0.00025 0.00000 60 4YZ 0.00001 -0.00001 0.00053 0.00001 0.00000 61 5 H 1S 0.00004 0.00009 -0.00005 0.00006 0.00000 62 2S 0.00052 0.00122 -0.00030 0.00050 -0.00001 63 6 H 1S -0.00003 -0.00001 -0.00016 0.00024 0.00000 64 2S -0.00019 -0.00012 -0.00071 0.00211 0.00001 65 7 H 1S -0.00161 -0.00310 -0.00057 0.00096 0.00007 66 2S -0.00717 -0.01853 -0.00054 0.00591 0.00064 67 8 H 1S -0.00158 0.00012 -0.00058 -0.00422 -0.00001 68 2S -0.00489 0.00057 -0.00127 -0.01467 -0.00031 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00003 0.00014 -0.00006 0.00002 0.00000 71 2PX 0.00005 0.00002 0.00007 0.00002 0.00000 72 2PY -0.00008 -0.00019 -0.00009 -0.00001 0.00000 73 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 74 3S -0.00022 -0.00038 -0.00034 0.00003 0.00001 75 3PX -0.00005 0.00022 -0.00011 0.00004 0.00003 76 3PY -0.00027 -0.00259 -0.00016 -0.00021 0.00000 77 3PZ 0.00015 -0.00020 0.00015 0.00002 0.00001 78 4XX 0.00000 -0.00002 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00004 0.00000 0.00001 0.00000 80 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00003 0.00000 0.00001 0.00000 82 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 85 2S 0.00011 0.00014 0.00013 0.00005 0.00000 86 11 C 1S 0.00000 0.00004 0.00000 0.00001 0.00000 87 2S 0.00004 -0.00103 0.00004 -0.00023 0.00000 88 2PX 0.00005 0.00291 -0.00009 0.00097 0.00001 89 2PY 0.00027 0.00028 -0.00004 -0.00001 0.00000 90 2PZ 0.00009 0.00223 -0.00003 -0.00015 0.00000 91 3S 0.00005 -0.00035 0.00033 -0.00078 0.00008 92 3PX 0.00105 0.00717 0.00042 0.00310 0.00009 93 3PY 0.00023 -0.00056 -0.00002 -0.00029 0.00006 94 3PZ 0.00037 0.01013 -0.00005 -0.00247 0.00000 95 4XX 0.00009 0.00028 0.00007 0.00008 0.00000 96 4YY -0.00002 -0.00003 -0.00002 -0.00001 0.00000 97 4ZZ -0.00001 -0.00013 -0.00001 -0.00002 0.00000 98 4XY -0.00001 -0.00002 0.00000 -0.00001 0.00000 99 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00022 -0.00063 0.00007 -0.00059 0.00000 102 2S 0.00027 0.00320 0.00004 0.00219 -0.00002 103 13 H 1S 0.03982 0.00100 0.03912 0.00484 -0.00090 104 2S 0.02391 0.00176 0.03533 0.00477 -0.00146 105 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 106 2S 0.00014 0.00026 -0.00021 -0.00007 0.00000 107 15 C 1S -0.00062 -0.00032 -0.00132 -0.00025 0.00001 108 2S 0.01579 0.00443 0.01837 0.00206 -0.00034 109 2PX 0.00820 0.02012 0.00616 0.00734 -0.00005 110 2PY 0.02242 0.00644 0.00082 0.00711 -0.00025 111 2PZ 0.01159 0.00825 0.00592 0.00962 -0.00006 112 3S -0.00379 -0.00484 0.01038 0.00066 -0.00016 113 3PX 0.00299 0.04728 0.00186 0.00740 -0.00072 114 3PY 0.00775 0.00593 -0.00247 0.00213 0.00022 115 3PZ 0.00490 0.00639 -0.00048 0.02147 0.00053 116 4XX -0.00090 -0.00058 -0.00027 0.00037 0.00000 117 4YY 0.00177 0.00054 -0.00068 0.00026 -0.00007 118 4ZZ -0.00137 0.00028 -0.00054 -0.00053 0.00004 119 4XY 0.00040 0.00048 0.00002 0.00025 0.00000 120 4XZ -0.00004 0.00009 0.00002 0.00004 0.00000 121 4YZ 0.00046 0.00025 0.00002 0.00024 -0.00002 122 16 H 1S -0.00443 -0.00090 -0.00142 -0.00062 0.00002 123 2S -0.01658 -0.00571 -0.00484 -0.00326 0.00036 124 17 C 1S 0.00002 0.00000 0.00008 0.00001 0.00000 125 2S -0.00107 -0.00008 -0.00233 -0.00010 0.00000 126 2PX -0.00020 -0.00098 -0.00020 -0.00004 0.00000 127 2PY -0.00299 -0.00026 -0.00188 -0.00057 -0.00001 128 2PZ -0.00025 -0.00005 -0.00035 -0.00057 0.00000 129 3S 0.00054 0.00090 -0.00229 -0.00023 -0.00006 130 3PX -0.00010 -0.00683 0.00024 -0.00011 -0.00001 131 3PY -0.00349 0.00104 -0.00083 -0.00095 -0.00007 132 3PZ 0.00014 -0.00009 0.00042 -0.00389 0.00001 133 4XX -0.00006 0.00002 -0.00011 -0.00003 0.00000 134 4YY 0.00041 0.00000 0.00067 0.00003 0.00000 135 4ZZ -0.00004 -0.00003 -0.00004 0.00002 0.00000 136 4XY 0.00001 0.00011 0.00003 0.00001 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00003 0.00001 0.00003 0.00006 0.00000 139 18 H 1S 0.00012 0.00004 0.00020 0.00004 0.00000 140 2S 0.00185 0.00043 0.00273 0.00035 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00006 0.00000 0.00000 0.00000 143 2PX -0.00004 -0.00027 -0.00001 -0.00002 0.00000 144 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 2PZ -0.00001 -0.00004 0.00000 0.00002 0.00000 146 3S -0.00004 0.00048 -0.00001 0.00003 0.00000 147 3PX -0.00048 -0.00275 -0.00005 -0.00017 -0.00001 148 3PY -0.00003 -0.00001 0.00025 0.00000 0.00000 149 3PZ -0.00006 -0.00034 -0.00001 0.00027 0.00000 150 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 -0.00002 -0.00003 0.00000 0.00000 162 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 163 3PY -0.00001 0.00003 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00001 0.00001 0.00000 0.00000 177 3PX 0.00003 -0.00023 0.00001 0.00003 0.00000 178 3PY -0.00001 -0.00006 0.00000 0.00001 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00003 0.00012 0.00001 -0.00002 0.00000 41 42 43 44 45 41 4YY 0.00155 42 4ZZ -0.00019 0.00124 43 4XY 0.00000 0.00000 0.00059 44 4XZ 0.00000 0.00000 0.00000 0.00053 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 46 4 C 1S 0.00000 -0.00008 0.00000 -0.00007 0.00000 47 2S -0.00035 0.00160 0.00001 0.00104 0.00001 48 2PX -0.00025 0.00180 0.00001 -0.00009 0.00000 49 2PY 0.00000 0.00003 0.00034 0.00001 0.00103 50 2PZ -0.00075 -0.00034 0.00001 0.00152 0.00005 51 3S -0.00202 0.00285 0.00000 0.00057 -0.00001 52 3PX -0.00055 0.00135 -0.00001 0.00008 0.00000 53 3PY -0.00001 0.00002 0.00018 0.00000 0.00055 54 3PZ -0.00173 0.00004 0.00000 0.00018 0.00001 55 4XX 0.00000 -0.00008 0.00000 0.00001 0.00000 56 4YY 0.00002 -0.00001 0.00000 -0.00002 0.00000 57 4ZZ -0.00001 0.00006 0.00001 -0.00002 -0.00001 58 4XY 0.00000 0.00001 -0.00001 0.00000 -0.00002 59 4XZ -0.00001 -0.00010 0.00000 0.00003 0.00001 60 4YZ 0.00000 -0.00001 -0.00003 0.00000 -0.00010 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 -0.00002 0.00000 0.00000 -0.00001 65 7 H 1S 0.00000 -0.00002 0.00002 0.00005 0.00001 66 2S 0.00007 -0.00047 0.00009 0.00013 0.00003 67 8 H 1S 0.00000 0.00013 0.00000 0.00000 0.00003 68 2S 0.00002 0.00075 0.00000 -0.00003 0.00012 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 75 3PX -0.00001 -0.00001 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 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S -0.00003 -0.00001 0.00000 0.00001 0.00000 92 3PX -0.00007 -0.00003 0.00001 0.00006 0.00001 93 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 94 3PZ -0.00002 0.00001 0.00003 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00005 0.00001 0.00004 0.00000 103 13 H 1S 0.00544 -0.00103 0.00039 -0.00002 0.00179 104 2S 0.00547 -0.00202 0.00008 -0.00002 0.00039 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S -0.00006 0.00001 -0.00010 -0.00003 -0.00013 108 2S 0.00083 -0.00047 0.00093 0.00021 0.00121 109 2PX 0.00103 0.00001 0.00018 0.00008 0.00087 110 2PY -0.00155 -0.00034 0.00078 0.00053 0.00110 111 2PZ 0.00134 -0.00021 0.00087 0.00000 0.00001 112 3S 0.00000 -0.00004 0.00027 0.00007 0.00044 113 3PX 0.00017 0.00077 0.00044 0.00010 0.00016 114 3PY -0.00064 -0.00037 0.00002 0.00005 0.00002 115 3PZ 0.00025 -0.00074 0.00013 0.00001 0.00028 116 4XX -0.00008 0.00005 0.00000 0.00000 0.00001 117 4YY 0.00016 -0.00013 -0.00003 -0.00005 -0.00009 118 4ZZ -0.00016 0.00002 0.00001 0.00000 0.00000 119 4XY -0.00003 0.00000 0.00000 0.00000 0.00003 120 4XZ -0.00009 0.00000 0.00000 0.00000 0.00000 121 4YZ -0.00005 0.00000 0.00004 0.00000 0.00000 122 16 H 1S -0.00003 0.00006 0.00001 0.00005 0.00002 123 2S -0.00067 0.00074 -0.00002 0.00017 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00004 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 127 2PY 0.00023 -0.00001 0.00000 0.00000 0.00000 128 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 129 3S 0.00058 -0.00014 0.00000 0.00000 -0.00001 130 3PX -0.00001 0.00001 0.00001 0.00000 0.00000 131 3PY 0.00103 -0.00029 0.00001 0.00000 -0.00002 132 3PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00003 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 46 47 48 49 50 46 4 C 1S 2.05093 47 2S -0.01152 0.30446 48 2PX 0.00000 0.00000 0.40545 49 2PY 0.00000 0.00000 0.00000 0.38805 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38973 51 3S -0.03500 0.22890 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11112 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10262 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10036 55 4XX -0.00136 -0.00094 0.00000 0.00000 0.00000 56 4YY -0.00128 -0.00264 0.00000 0.00000 0.00000 57 4ZZ -0.00126 -0.00279 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00012 -0.00022 -0.00022 -0.00006 62 2S 0.00012 -0.00193 -0.00308 -0.00328 -0.00085 63 6 H 1S 0.00000 -0.00013 -0.00004 -0.00024 -0.00022 64 2S 0.00012 -0.00205 -0.00061 -0.00382 -0.00274 65 7 H 1S -0.00152 0.02578 0.07181 0.02188 0.00087 66 2S -0.00031 0.00798 0.04494 0.01324 0.00056 67 8 H 1S -0.00154 0.02611 0.02628 0.02228 0.04565 68 2S -0.00065 0.01034 0.01870 0.01435 0.03072 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00011 0.00000 -0.00013 -0.00005 75 3PX 0.00000 -0.00006 0.00005 -0.00015 -0.00002 76 3PY 0.00000 -0.00011 -0.00007 -0.00004 -0.00007 77 3PZ 0.00000 -0.00012 0.00008 -0.00008 -0.00007 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00001 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 88 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00001 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 91 3S 0.00001 0.00015 0.00015 0.00006 0.00033 92 3PX 0.00001 -0.00044 -0.00030 -0.00006 -0.00047 93 3PY 0.00000 -0.00012 -0.00001 0.00002 0.00007 94 3PZ 0.00003 -0.00018 -0.00033 0.00005 -0.00022 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 -0.00002 0.00001 -0.00022 103 13 H 1S 0.00000 -0.00016 -0.00012 -0.00013 -0.00038 104 2S 0.00020 -0.00284 -0.00206 -0.00183 -0.00629 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00007 0.00000 0.00035 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00008 -0.00003 -0.00015 109 2PX 0.00000 -0.00004 0.00002 -0.00002 -0.00025 110 2PY 0.00000 -0.00004 -0.00005 -0.00002 -0.00011 111 2PZ 0.00000 -0.00012 -0.00023 -0.00003 -0.00014 112 3S 0.00001 -0.00044 -0.00004 -0.00039 0.00009 113 3PX -0.00001 -0.00001 0.00058 0.00009 -0.00039 114 3PY 0.00004 -0.00052 -0.00087 0.00007 -0.00104 115 3PZ 0.00004 -0.00101 -0.00096 0.00022 0.00169 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00001 118 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00003 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00001 0.00000 0.00004 121 4YZ 0.00000 0.00000 0.00001 0.00000 0.00002 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00014 0.00002 0.00031 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 126 2PX 0.00000 0.00000 0.00000 -0.00001 0.00001 127 2PY 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 128 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 129 3S 0.00002 -0.00038 -0.00024 -0.00092 -0.00081 130 3PX 0.00000 -0.00004 -0.00001 -0.00040 0.00006 131 3PY 0.00003 -0.00038 -0.00054 -0.00040 -0.00103 132 3PZ 0.00000 -0.00010 0.00001 -0.00023 -0.00023 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 -0.00016 0.00000 -0.00005 147 3PX 0.00000 -0.00009 -0.00028 0.00000 -0.00009 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3PZ 0.00000 -0.00004 -0.00019 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00009 0.00002 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 -0.00005 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00013 -0.00001 0.00000 51 52 53 54 55 51 3S 0.29910 52 3PX 0.00000 0.09740 53 3PY 0.00000 0.00000 0.09200 54 3PZ 0.00000 0.00000 0.00000 0.08538 55 4XX -0.00090 0.00000 0.00000 0.00000 0.00106 56 4YY -0.00217 0.00000 0.00000 0.00000 -0.00003 57 4ZZ -0.00072 0.00000 0.00000 0.00000 -0.00011 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00194 -0.00202 -0.00126 -0.00062 0.00000 62 2S -0.00488 -0.00667 -0.00500 -0.00145 0.00007 63 6 H 1S -0.00169 -0.00031 -0.00114 -0.00225 0.00000 64 2S -0.00509 -0.00148 -0.00545 -0.00588 0.00013 65 7 H 1S 0.03124 0.05213 0.01650 0.00022 0.00362 66 2S -0.00322 0.04732 0.01274 0.00057 0.00401 67 8 H 1S 0.03058 0.01735 0.01573 0.03049 -0.00022 68 2S 0.00808 0.01971 0.01496 0.03085 -0.00068 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 -0.00003 0.00004 -0.00003 0.00000 71 2PX -0.00003 0.00009 -0.00014 -0.00006 0.00000 72 2PY 0.00002 -0.00011 0.00007 0.00002 0.00000 73 2PZ -0.00007 0.00009 -0.00017 -0.00005 0.00000 74 3S -0.00084 -0.00004 -0.00052 -0.00014 0.00000 75 3PX -0.00019 0.00031 -0.00090 -0.00017 0.00000 76 3PY -0.00088 -0.00055 0.00001 0.00019 0.00001 77 3PZ -0.00040 0.00081 -0.00081 -0.00032 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00001 0.00000 0.00001 -0.00001 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00001 0.00005 -0.00001 0.00000 86 11 C 1S 0.00001 0.00001 0.00001 0.00003 0.00000 87 2S -0.00008 -0.00008 -0.00002 -0.00033 0.00000 88 2PX -0.00028 -0.00021 0.00009 -0.00029 0.00000 89 2PY -0.00011 0.00008 0.00003 -0.00010 0.00000 90 2PZ 0.00025 -0.00007 0.00015 -0.00006 0.00000 91 3S 0.00142 0.00080 0.00009 -0.00003 0.00001 92 3PX -0.00111 -0.00050 0.00020 -0.00122 -0.00003 93 3PY -0.00069 0.00001 0.00019 0.00019 0.00001 94 3PZ 0.00221 -0.00042 0.00035 -0.00091 -0.00014 95 4XX 0.00004 0.00004 -0.00003 -0.00003 0.00000 96 4YY -0.00001 -0.00003 0.00001 0.00001 0.00000 97 4ZZ -0.00003 -0.00001 0.00002 0.00002 0.00000 98 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 99 4XZ 0.00001 0.00001 0.00000 0.00002 0.00000 100 4YZ 0.00000 -0.00001 0.00000 0.00002 0.00000 101 12 H 1S -0.00010 -0.00002 -0.00001 -0.00018 0.00000 102 2S -0.00043 -0.00019 -0.00003 -0.00136 0.00000 103 13 H 1S -0.00421 -0.00090 -0.00019 -0.00317 0.00000 104 2S -0.01590 -0.00397 -0.00123 -0.01246 -0.00003 105 14 H 1S 0.00006 0.00000 0.00024 -0.00001 0.00000 106 2S 0.00101 0.00001 0.00317 -0.00007 0.00000 107 15 C 1S 0.00001 0.00005 -0.00001 0.00011 0.00000 108 2S -0.00073 -0.00102 -0.00016 -0.00219 0.00000 109 2PX -0.00047 0.00005 0.00003 -0.00254 -0.00001 110 2PY 0.00005 -0.00034 0.00001 -0.00042 0.00000 111 2PZ -0.00311 -0.00226 0.00013 -0.00214 0.00003 112 3S 0.00072 0.00018 0.00032 -0.00042 0.00002 113 3PX 0.00182 0.00003 0.00047 -0.00154 -0.00024 114 3PY -0.00115 -0.00144 0.00075 -0.00096 0.00010 115 3PZ -0.00589 -0.00265 0.00107 0.00118 0.00032 116 4XX 0.00012 0.00004 -0.00001 0.00019 0.00000 117 4YY -0.00019 -0.00009 -0.00001 -0.00026 0.00000 118 4ZZ 0.00022 0.00021 0.00003 0.00036 0.00000 119 4XY 0.00003 0.00000 0.00000 -0.00002 0.00000 120 4XZ 0.00010 0.00003 0.00002 0.00015 0.00000 121 4YZ 0.00001 0.00002 0.00000 0.00005 0.00000 122 16 H 1S 0.00008 0.00007 0.00000 0.00020 0.00000 123 2S 0.00146 0.00111 0.00009 0.00275 -0.00001 124 17 C 1S 0.00002 0.00000 0.00002 0.00001 0.00000 125 2S -0.00045 -0.00005 -0.00043 -0.00015 0.00000 126 2PX -0.00009 -0.00001 -0.00016 0.00035 0.00000 127 2PY -0.00086 -0.00024 -0.00024 -0.00080 0.00000 128 2PZ 0.00002 0.00001 -0.00016 -0.00002 0.00000 129 3S -0.00454 -0.00100 -0.00434 -0.00299 0.00004 130 3PX -0.00068 -0.00008 -0.00067 0.00073 0.00001 131 3PY -0.00392 -0.00159 -0.00141 -0.00284 0.00005 132 3PZ 0.00031 0.00001 -0.00058 -0.00045 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 134 4YY 0.00000 -0.00002 0.00004 -0.00007 0.00000 135 4ZZ 0.00003 0.00002 -0.00001 0.00001 0.00000 136 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 137 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 138 4YZ -0.00002 -0.00001 -0.00003 0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00007 -0.00002 -0.00009 -0.00001 0.00000 141 19 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2S -0.00008 -0.00022 0.00000 0.00002 0.00000 143 2PX -0.00020 -0.00044 0.00000 0.00017 0.00000 144 2PY 0.00000 -0.00001 -0.00009 0.00000 0.00000 145 2PZ -0.00014 -0.00039 0.00000 0.00007 0.00000 146 3S -0.00076 -0.00220 0.00001 0.00006 -0.00001 147 3PX -0.00164 -0.00240 0.00003 0.00097 0.00001 148 3PY -0.00001 -0.00002 -0.00066 0.00001 0.00000 149 3PZ -0.00106 -0.00224 0.00002 0.00037 0.00001 150 4XX -0.00001 -0.00001 0.00000 0.00001 0.00000 151 4YY 0.00001 0.00004 0.00000 -0.00001 0.00000 152 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 159 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00004 -0.00011 0.00008 0.00002 0.00000 162 3PX -0.00003 -0.00017 -0.00011 0.00001 0.00000 163 3PY -0.00011 -0.00017 0.00000 0.00001 0.00000 164 3PZ 0.00003 0.00003 -0.00004 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00002 -0.00001 -0.00001 0.00000 173 2PX 0.00000 0.00009 -0.00003 -0.00002 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 176 3S -0.00005 0.00017 -0.00004 -0.00002 0.00000 177 3PX -0.00010 0.00057 0.00000 -0.00003 0.00001 178 3PY -0.00004 -0.00005 -0.00002 0.00000 0.00000 179 3PZ -0.00007 -0.00031 0.00007 0.00000 0.00000 180 4XX -0.00001 -0.00001 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 0.00001 0.00000 188 23 H 1S 0.00000 0.00004 -0.00001 0.00001 0.00000 189 2S 0.00040 0.00126 -0.00018 0.00006 0.00000 56 57 58 59 60 56 4YY 0.00091 57 4ZZ -0.00009 0.00119 58 4XY 0.00000 0.00000 0.00130 59 4XZ 0.00000 0.00000 0.00000 0.00108 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 61 5 H 1S -0.00001 0.00001 0.00006 0.00002 0.00000 62 2S -0.00032 0.00028 0.00027 0.00007 -0.00003 63 6 H 1S 0.00001 0.00001 0.00002 0.00000 0.00006 64 2S -0.00014 0.00012 0.00011 -0.00001 0.00022 65 7 H 1S -0.00032 -0.00095 0.00316 0.00011 0.00003 66 2S -0.00021 -0.00281 0.00072 0.00001 0.00001 67 8 H 1S -0.00034 0.00094 0.00117 0.00216 0.00216 68 2S -0.00032 0.00176 0.00031 0.00048 0.00050 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PX -0.00001 0.00001 0.00000 0.00001 0.00000 76 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S -0.00001 0.00000 0.00000 0.00000 -0.00001 92 3PX -0.00001 0.00011 0.00001 0.00004 0.00002 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ -0.00004 0.00020 0.00002 0.00010 0.00002 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00001 0.00000 103 13 H 1S 0.00001 0.00001 0.00001 0.00001 0.00005 104 2S 0.00036 -0.00020 0.00006 -0.00004 0.00021 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00001 109 2PX 0.00000 0.00004 0.00000 -0.00001 0.00002 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 -0.00002 0.00002 0.00003 0.00001 112 3S -0.00008 0.00011 0.00002 0.00001 0.00002 113 3PX -0.00002 0.00052 -0.00002 -0.00004 0.00006 114 3PY 0.00001 -0.00007 0.00000 -0.00001 0.00000 115 3PZ -0.00008 -0.00021 0.00006 0.00016 -0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00002 -0.00003 0.00000 -0.00001 0.00000 130 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 131 3PY 0.00007 -0.00011 0.00002 -0.00001 -0.00001 132 3PZ -0.00004 0.00002 -0.00001 0.00000 0.00002 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 61 62 63 64 65 61 5 H 1S 0.21480 62 2S 0.11216 0.16656 63 6 H 1S -0.00046 -0.00754 0.21359 64 2S -0.00756 -0.02299 0.11348 0.15756 65 7 H 1S -0.00004 -0.00179 0.00000 0.00042 0.21220 66 2S -0.00181 -0.00840 0.00042 0.00398 0.10872 67 8 H 1S 0.00000 0.00036 -0.00005 -0.00200 -0.00046 68 2S 0.00036 0.00301 -0.00198 -0.00863 -0.00791 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00007 0.00000 0.00001 0.00000 71 2PX 0.00000 -0.00005 0.00000 0.00004 0.00000 72 2PY 0.00000 -0.00008 0.00000 0.00000 0.00000 73 2PZ -0.00001 -0.00114 0.00000 0.00007 0.00000 74 3S 0.00005 -0.00024 0.00000 0.00002 0.00000 75 3PX -0.00013 -0.00050 0.00003 0.00079 0.00001 76 3PY 0.00001 -0.00027 0.00000 -0.00001 0.00000 77 3PZ -0.00064 -0.00453 0.00003 0.00087 0.00000 78 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00009 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 85 2S 0.00001 0.00045 0.00000 -0.00007 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00003 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00002 0.00000 0.00001 -0.00001 89 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00013 0.00000 0.00001 -0.00003 91 3S -0.00003 0.00001 0.00000 0.00009 0.00015 92 3PX 0.00001 -0.00002 0.00000 0.00005 -0.00034 93 3PY -0.00002 0.00007 0.00000 -0.00001 0.00000 94 3PZ 0.00001 -0.00055 0.00000 0.00017 -0.00122 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 -0.00001 -0.00007 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00015 0.00000 -0.00012 -0.00013 105 14 H 1S -0.00001 -0.00057 0.00000 -0.00015 0.00000 106 2S -0.00035 -0.00058 -0.00013 -0.00022 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00002 0.00000 109 2PX 0.00000 0.00001 0.00000 -0.00002 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00010 0.00000 112 3S 0.00001 0.00037 0.00005 0.00065 0.00001 113 3PX 0.00002 0.00040 0.00000 -0.00024 -0.00035 114 3PY 0.00000 0.00004 -0.00001 -0.00010 0.00016 115 3PZ 0.00001 0.00011 0.00013 0.00159 0.00012 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00015 0.00000 -0.00001 0.00000 126 2PX 0.00000 -0.00004 0.00000 0.00014 0.00000 127 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 128 2PZ 0.00000 0.00046 -0.00001 -0.00056 0.00000 129 3S 0.00005 0.00094 -0.00009 -0.00066 0.00002 130 3PX -0.00006 -0.00093 0.00014 0.00068 0.00002 131 3PY -0.00006 -0.00054 -0.00001 0.00003 0.00005 132 3PZ 0.00022 0.00321 -0.00101 -0.00465 -0.00001 133 4XX 0.00000 -0.00001 0.00000 0.00002 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00017 0.00000 -0.00011 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 -0.00001 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S 0.00000 0.00021 0.00000 -0.00001 -0.00046 147 3PX 0.00000 0.00000 0.00000 -0.00002 -0.00007 148 3PY -0.00001 0.00014 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00011 0.00000 -0.00001 0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00009 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00060 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00008 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00157 0.00000 0.00000 0.00000 161 3S -0.00019 0.00073 0.00000 0.00006 0.00000 162 3PX -0.00008 0.00344 0.00000 0.00004 0.00000 163 3PY -0.00004 -0.00038 0.00000 0.00000 0.00000 164 3PZ -0.00007 0.00767 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00004 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00006 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00004 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00019 0.00000 0.00000 0.00000 174 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00013 0.00000 0.00000 0.00000 176 3S -0.00017 -0.00099 0.00000 0.00001 -0.00003 177 3PX 0.00033 0.00104 0.00000 -0.00005 0.00017 178 3PY 0.00011 0.00031 0.00000 -0.00001 0.00006 179 3PZ -0.00031 0.00027 0.00000 0.00000 -0.00009 180 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 187 2S 0.00001 0.00035 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00046 0.00000 0.00000 0.00000 189 2S 0.00041 -0.00221 0.00000 0.00004 0.00015 66 67 68 69 70 66 2S 0.16764 67 8 H 1S -0.00759 0.21419 68 2S -0.02413 0.11575 0.16271 69 9 C 1S 0.00000 0.00000 0.00000 2.05403 70 2S -0.00003 0.00000 0.00000 -0.01422 0.33665 71 2PX -0.00007 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00006 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00013 0.00000 0.00000 0.00000 0.00000 74 3S 0.00028 0.00000 0.00006 -0.03313 0.22745 75 3PX -0.00027 0.00000 0.00003 0.00000 0.00000 76 3PY 0.00124 0.00000 0.00001 0.00000 0.00000 77 3PZ -0.00094 0.00000 0.00005 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00093 -0.00941 79 4YY -0.00002 0.00000 0.00000 -0.00166 0.00506 80 4ZZ 0.00001 0.00000 0.00000 -0.00096 -0.00855 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 -0.00001 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00248 0.03987 85 2S -0.00003 0.00000 0.00000 -0.00192 0.02200 86 11 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00081 87 2S -0.00021 0.00000 0.00000 -0.00083 0.01637 88 2PX -0.00021 0.00000 0.00002 0.00002 -0.00026 89 2PY -0.00045 0.00000 0.00000 -0.00304 0.04218 90 2PZ -0.00190 0.00000 0.00004 -0.00049 0.00679 91 3S -0.00109 0.00000 -0.00017 0.00024 0.00971 92 3PX -0.00153 0.00001 0.00045 0.00006 -0.00033 93 3PY 0.00001 0.00000 0.00003 0.00032 0.00517 94 3PZ -0.01007 0.00002 0.00064 -0.00038 0.00582 95 4XX -0.00010 0.00000 0.00000 0.00000 -0.00069 96 4YY 0.00007 0.00000 0.00000 -0.00021 0.00258 97 4ZZ 0.00008 0.00000 0.00000 0.00001 -0.00067 98 4XY 0.00002 0.00000 0.00000 0.00000 0.00004 99 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00004 100 4YZ 0.00004 0.00000 0.00000 -0.00007 0.00073 101 12 H 1S 0.00002 0.00000 0.00000 0.00000 -0.00016 102 2S -0.00063 0.00000 0.00005 0.00022 -0.00335 103 13 H 1S -0.00026 -0.00001 -0.00032 0.00000 0.00000 104 2S 0.00024 -0.00028 -0.00088 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S -0.00017 0.00000 -0.00012 0.00002 -0.00022 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00016 0.00000 0.00006 0.00000 0.00000 109 2PX -0.00024 0.00000 0.00017 0.00000 0.00000 110 2PY 0.00012 0.00000 0.00012 0.00000 0.00000 111 2PZ 0.00036 0.00000 -0.00028 0.00000 0.00000 112 3S 0.00025 0.00001 0.00013 0.00000 0.00009 113 3PX -0.00328 0.00013 0.00103 0.00000 0.00001 114 3PY 0.00130 0.00005 0.00040 0.00000 0.00000 115 3PZ 0.00160 -0.00051 -0.00329 0.00000 0.00001 116 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 0.00000 -0.00002 0.00000 0.00000 119 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00019 0.00000 -0.00013 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PX 0.00004 0.00000 0.00000 0.00000 -0.00009 127 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 128 2PZ -0.00003 0.00000 0.00002 0.00000 -0.00001 129 3S 0.00061 0.00002 0.00035 0.00005 -0.00104 130 3PX 0.00080 0.00000 -0.00003 0.00018 -0.00355 131 3PY 0.00091 0.00000 -0.00006 0.00000 -0.00005 132 3PZ -0.00035 0.00004 0.00062 0.00000 -0.00011 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00002 0.00000 0.00001 0.00000 -0.00002 141 19 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 142 2S 0.00021 0.00000 0.00000 0.00000 -0.00003 143 2PX 0.00133 0.00000 0.00000 0.00000 -0.00003 144 2PY 0.00067 0.00000 0.00000 0.00000 -0.00018 145 2PZ 0.00175 0.00000 0.00000 0.00000 0.00001 146 3S 0.00183 0.00000 0.00007 -0.00001 -0.00009 147 3PX 0.00675 0.00000 0.00007 0.00003 -0.00073 148 3PY 0.00269 0.00000 0.00000 0.00013 -0.00359 149 3PZ 0.00800 0.00000 0.00002 -0.00001 0.00016 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00024 0.00000 0.00000 0.00000 -0.00001 152 4ZZ 0.00014 0.00000 0.00000 0.00000 -0.00001 153 4XY -0.00001 0.00000 0.00000 0.00000 0.00002 154 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 157 2S 0.00001 0.00000 0.00000 -0.00001 0.00068 158 2PX 0.00001 0.00000 0.00000 -0.00019 0.01005 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00017 160 2PZ 0.00000 0.00000 0.00000 -0.00013 0.00657 161 3S 0.00020 0.00000 0.00000 0.00076 -0.00817 162 3PX 0.00016 0.00000 -0.00001 -0.00189 0.01967 163 3PY 0.00027 0.00000 0.00000 -0.00009 0.00083 164 3PZ 0.00003 0.00000 0.00000 -0.00150 0.01373 165 4XX 0.00000 0.00000 0.00000 -0.00008 0.00123 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00015 167 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00067 168 4XY 0.00000 0.00000 0.00000 -0.00001 0.00009 169 4XZ 0.00000 0.00000 0.00000 -0.00019 0.00200 170 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00006 171 21 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00015 0.00000 0.00000 0.00000 -0.00011 173 2PX -0.00035 0.00000 0.00000 0.00000 -0.00029 174 2PY -0.00009 0.00000 0.00000 0.00000 -0.00009 175 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00014 176 3S -0.00066 0.00000 -0.00001 0.00008 -0.00088 177 3PX 0.00050 0.00000 -0.00005 0.00017 -0.00204 178 3PY 0.00076 0.00000 -0.00001 0.00005 -0.00070 179 3PZ 0.00000 0.00000 0.00001 0.00007 -0.00088 180 4XX 0.00006 0.00000 0.00000 0.00000 0.00002 181 4YY 0.00003 0.00000 0.00000 0.00000 -0.00002 182 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00001 0.00000 0.00000 0.00000 0.00002 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S 0.00033 0.00000 0.00000 0.00000 0.00008 188 23 H 1S -0.00040 0.00000 0.00000 0.00000 0.00000 189 2S -0.00248 0.00000 0.00000 -0.00001 0.00017 71 72 73 74 75 71 2PX 0.34507 72 2PY 0.00000 0.44789 73 2PZ 0.00000 0.00000 0.36065 74 3S 0.00000 0.00000 0.00000 0.31190 75 3PX 0.09095 0.00000 0.00000 0.00000 0.09767 76 3PY 0.00000 0.06547 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.09942 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00813 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00695 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00788 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00704 0.08090 0.01218 0.05624 0.00351 85 2S 0.00263 0.04457 0.00788 0.03974 0.00051 86 11 C 1S -0.00004 -0.00313 -0.00035 -0.00018 0.00001 87 2S 0.00054 0.04282 0.00508 0.01305 -0.00021 88 2PX 0.01860 0.00035 0.00154 -0.00088 0.02449 89 2PY 0.00011 0.07391 0.02061 0.03071 -0.00019 90 2PZ 0.00168 0.01349 0.00917 0.00885 0.00092 91 3S 0.00080 0.03417 0.00106 -0.01725 0.00045 92 3PX 0.02480 -0.00032 0.00074 -0.00161 0.03057 93 3PY -0.00079 0.00840 0.00769 -0.01147 -0.00113 94 3PZ 0.00103 0.00234 0.02210 0.00898 0.00106 95 4XX 0.00000 -0.00143 -0.00021 -0.00175 0.00001 96 4YY -0.00007 0.00018 0.00113 0.00327 -0.00002 97 4ZZ 0.00000 -0.00092 0.00004 -0.00140 0.00001 98 4XY 0.00196 0.00025 0.00014 -0.00006 0.00094 99 4XZ 0.00025 -0.00006 0.00000 -0.00003 0.00017 100 4YZ 0.00012 0.00205 0.00091 0.00019 0.00004 101 12 H 1S -0.00001 -0.00036 -0.00011 -0.00325 -0.00005 102 2S -0.00095 -0.00501 -0.00135 -0.01346 -0.00115 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00004 0.00002 105 14 H 1S -0.00003 -0.00004 -0.00001 -0.00120 -0.00082 106 2S -0.00053 -0.00090 -0.00049 -0.00562 -0.00238 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00005 -0.00023 109 2PX -0.00002 0.00000 0.00000 -0.00055 -0.00111 110 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 112 3S -0.00010 0.00006 0.00000 -0.00003 -0.00031 113 3PX -0.00125 0.00007 0.00004 -0.00319 -0.00453 114 3PY -0.00002 0.00000 0.00000 -0.00032 -0.00018 115 3PZ 0.00003 0.00000 0.00010 0.00010 0.00016 116 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 117 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00003 0.00012 124 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00007 125 2S -0.00005 0.00000 0.00000 -0.00047 -0.00074 126 2PX -0.00021 -0.00001 -0.00001 -0.00265 -0.00143 127 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00004 128 2PZ -0.00001 0.00000 0.00000 -0.00017 -0.00014 129 3S -0.00065 0.00003 -0.00011 -0.00323 -0.00380 130 3PX -0.00381 -0.00009 -0.00039 -0.01379 -0.00869 131 3PY 0.00001 -0.00030 0.00000 -0.00006 -0.00007 132 3PZ -0.00020 -0.00002 0.00000 -0.00070 -0.00037 133 4XX 0.00003 0.00000 0.00000 0.00004 0.00037 134 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00009 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00013 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00004 140 2S 0.00006 0.00002 0.00000 0.00036 -0.00020 141 19 O 1S 0.00000 0.00000 0.00000 -0.00013 0.00000 142 2S -0.00003 -0.00010 0.00000 0.00201 -0.00003 143 2PX 0.00005 -0.00012 -0.00001 -0.00037 -0.00044 144 2PY -0.00008 -0.00049 0.00002 -0.00460 0.00060 145 2PZ -0.00002 0.00000 -0.00006 0.00017 -0.00024 146 3S -0.00069 0.00015 -0.00028 0.01161 -0.00050 147 3PX -0.00017 -0.00155 -0.00026 -0.00226 -0.00403 148 3PY -0.00134 -0.00520 0.00018 -0.01782 0.00135 149 3PZ -0.00027 -0.00004 -0.00174 0.00083 -0.00087 150 4XX 0.00000 -0.00003 0.00001 0.00006 -0.00009 151 4YY 0.00001 0.00004 0.00000 -0.00058 0.00012 152 4ZZ 0.00001 -0.00002 0.00000 -0.00015 0.00010 153 4XY 0.00001 0.00010 0.00000 0.00003 -0.00003 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00001 0.00001 0.00000 156 20 O 1S -0.00041 0.00000 -0.00029 0.00138 0.00013 157 2S 0.00757 0.00003 0.00590 -0.02087 -0.00314 158 2PX 0.01642 0.00032 0.02286 0.00437 0.00072 159 2PY 0.00027 0.00022 0.00027 0.00033 -0.00047 160 2PZ 0.02319 0.00022 0.00666 0.00583 0.00775 161 3S 0.01256 -0.00111 0.00479 -0.06989 -0.00252 162 3PX 0.01252 0.00046 0.02531 0.00379 -0.00144 163 3PY 0.00079 0.00029 0.00064 0.00110 -0.00070 164 3PZ 0.02806 0.00022 0.00195 0.01323 0.00973 165 4XX -0.00074 0.00011 0.00233 0.00213 -0.00107 166 4YY -0.00026 -0.00001 0.00008 0.00006 -0.00094 167 4ZZ 0.00195 0.00009 -0.00039 0.00129 0.00198 168 4XY 0.00012 0.00084 0.00020 0.00002 0.00000 169 4XZ 0.00132 0.00001 0.00049 0.00057 0.00001 170 4YZ 0.00022 0.00064 0.00005 0.00002 0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00006 0.00009 172 2S -0.00019 -0.00027 0.00001 -0.00093 -0.00119 173 2PX -0.00019 -0.00034 -0.00016 -0.00277 -0.00075 174 2PY -0.00062 -0.00005 -0.00033 0.00015 -0.00348 175 2PZ -0.00014 -0.00016 0.00004 -0.00152 -0.00066 176 3S -0.00149 -0.00225 0.00003 -0.00027 -0.00178 177 3PX 0.00016 -0.00190 -0.00100 -0.00560 0.00029 178 3PY -0.00343 -0.00038 -0.00152 0.00093 -0.00380 179 3PZ -0.00055 -0.00046 0.00003 -0.00207 -0.00169 180 4XX 0.00008 0.00000 0.00004 -0.00003 0.00039 181 4YY -0.00006 0.00001 -0.00005 -0.00017 -0.00044 182 4ZZ 0.00001 0.00000 0.00001 0.00013 0.00004 183 4XY 0.00003 0.00002 0.00005 0.00002 -0.00014 184 4XZ 0.00003 0.00000 0.00001 -0.00008 0.00004 185 4YZ 0.00009 0.00000 0.00001 0.00004 0.00015 186 22 H 1S 0.00000 0.00000 0.00000 0.00008 0.00033 187 2S 0.00075 0.00003 -0.00005 -0.00010 0.00355 188 23 H 1S 0.00000 0.00000 0.00000 0.00016 0.00010 189 2S 0.00006 0.00013 0.00041 0.00159 -0.00003 76 77 78 79 80 76 3PY 0.04483 77 3PZ 0.00000 0.11035 78 4XX 0.00000 0.00000 0.00282 79 4YY 0.00000 0.00000 -0.00043 0.00185 80 4ZZ 0.00000 0.00000 0.00001 -0.00027 0.00200 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.03063 0.00599 -0.00145 0.00464 -0.00093 85 2S 0.02374 0.00706 -0.00247 0.00345 -0.00055 86 11 C 1S -0.00056 -0.00001 0.00000 -0.00017 0.00001 87 2S 0.01390 0.00020 -0.00071 0.00198 -0.00052 88 2PX 0.00075 0.00101 0.00002 0.00001 0.00007 89 2PY 0.00835 0.00967 -0.00166 0.00110 -0.00101 90 2PZ 0.00171 0.02037 -0.00017 0.00190 0.00009 91 3S 0.00192 -0.00414 -0.00083 0.00093 -0.00065 92 3PX 0.00046 0.00099 -0.00002 -0.00017 0.00021 93 3PY -0.00007 0.00647 -0.00122 0.00001 0.00042 94 3PZ -0.00266 0.03746 0.00008 0.00087 -0.00074 95 4XX -0.00151 -0.00037 0.00005 -0.00001 0.00000 96 4YY 0.00046 0.00084 -0.00006 0.00006 -0.00004 97 4ZZ -0.00036 -0.00026 0.00001 -0.00007 0.00002 98 4XY 0.00001 0.00005 0.00000 -0.00005 0.00001 99 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00004 0.00079 0.00002 -0.00011 0.00001 101 12 H 1S -0.00268 -0.00112 0.00001 -0.00002 0.00001 102 2S -0.00702 -0.00070 0.00027 -0.00041 0.00032 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00055 0.00002 0.00000 0.00000 0.00000 106 2S 0.00238 -0.00063 -0.00005 0.00004 0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00002 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00012 0.00006 0.00000 0.00000 0.00000 110 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 112 3S -0.00026 0.00003 0.00000 0.00000 0.00000 113 3PX -0.00063 0.00032 -0.00001 0.00000 0.00000 114 3PY 0.00007 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00001 0.00101 0.00000 0.00000 0.00000 116 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00003 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00003 -0.00012 0.00000 0.00000 0.00000 126 2PX -0.00019 -0.00044 0.00005 0.00000 0.00000 127 2PY -0.00028 -0.00001 0.00000 0.00000 0.00000 128 2PZ -0.00002 0.00002 0.00000 0.00000 0.00000 129 3S -0.00018 -0.00041 -0.00005 -0.00002 0.00007 130 3PX -0.00069 -0.00153 0.00054 -0.00029 0.00025 131 3PY -0.00024 0.00000 0.00001 0.00000 0.00000 132 3PZ -0.00006 0.00081 0.00008 -0.00002 0.00000 133 4XX -0.00001 0.00004 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00008 -0.00001 0.00000 0.00000 0.00000 140 2S -0.00051 -0.00009 0.00000 0.00000 0.00000 141 19 O 1S -0.00017 0.00000 0.00000 0.00000 0.00000 142 2S 0.00215 -0.00001 0.00000 0.00001 0.00000 143 2PX 0.00075 -0.00015 0.00000 0.00001 0.00000 144 2PY -0.00440 0.00058 0.00000 0.00005 0.00000 145 2PZ -0.00012 -0.00130 0.00000 0.00000 0.00000 146 3S 0.00997 -0.00084 -0.00007 0.00019 0.00001 147 3PX 0.00247 -0.00068 -0.00003 0.00016 0.00003 148 3PY -0.01134 0.00166 -0.00010 0.00083 -0.00010 149 3PZ -0.00047 -0.00677 0.00001 0.00002 -0.00001 150 4XX -0.00018 0.00006 0.00000 0.00000 0.00000 151 4YY -0.00033 0.00006 0.00000 0.00001 0.00000 152 4ZZ -0.00014 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00012 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 156 20 O 1S -0.00008 0.00027 -0.00005 0.00000 -0.00002 157 2S 0.00091 -0.00358 0.00129 -0.00022 0.00062 158 2PX -0.00009 0.00447 -0.00090 -0.00039 0.00273 159 2PY 0.00525 -0.00032 0.00000 0.00001 0.00004 160 2PZ 0.00001 -0.00048 0.00447 -0.00027 -0.00096 161 3S 0.00108 -0.01283 0.00254 -0.00194 0.00239 162 3PX -0.00026 0.00161 -0.00188 -0.00215 0.00568 163 3PY 0.01263 -0.00052 0.00000 -0.00002 0.00010 164 3PZ -0.00001 -0.00479 0.00745 -0.00145 -0.00237 165 4XX 0.00004 0.00187 -0.00007 0.00001 0.00005 166 4YY -0.00002 -0.00004 0.00000 0.00001 0.00000 167 4ZZ 0.00002 -0.00056 0.00018 0.00000 -0.00006 168 4XY 0.00035 0.00002 -0.00001 0.00000 0.00002 169 4XZ 0.00001 0.00001 0.00001 -0.00003 -0.00001 170 4YZ 0.00026 0.00000 0.00004 0.00000 -0.00001 171 21 C 1S 0.00010 0.00000 0.00000 0.00000 0.00000 172 2S -0.00139 0.00046 0.00001 0.00001 0.00000 173 2PX -0.00058 -0.00060 0.00004 0.00000 0.00000 174 2PY 0.00032 -0.00183 0.00000 0.00002 -0.00001 175 2PZ -0.00024 0.00002 0.00002 0.00000 0.00000 176 3S -0.00317 0.00168 -0.00006 0.00010 -0.00004 177 3PX -0.00040 -0.00200 0.00000 -0.00001 0.00020 178 3PY 0.00003 -0.00106 -0.00013 0.00024 -0.00021 179 3PZ -0.00058 -0.00074 0.00035 -0.00007 -0.00008 180 4XX 0.00014 0.00003 -0.00001 0.00000 0.00000 181 4YY 0.00008 -0.00037 0.00000 0.00000 0.00000 182 4ZZ -0.00018 0.00021 0.00000 0.00000 0.00000 183 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 184 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 186 22 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 187 2S 0.00064 -0.00066 -0.00011 -0.00001 0.00005 188 23 H 1S -0.00013 0.00027 0.00000 0.00000 0.00000 189 2S -0.00064 0.00259 0.00007 -0.00001 -0.00010 81 82 83 84 85 81 4XY 0.00126 82 4XZ 0.00000 0.00157 83 4YZ 0.00000 0.00000 0.00137 84 10 H 1S 0.00088 -0.00002 0.00207 0.21660 85 2S 0.00019 -0.00002 0.00036 0.09747 0.11790 86 11 C 1S -0.00001 0.00000 -0.00010 0.00000 0.00021 87 2S 0.00010 -0.00002 0.00100 -0.00016 -0.00321 88 2PX 0.00207 0.00021 0.00012 0.00000 -0.00016 89 2PY -0.00006 -0.00009 0.00142 -0.00043 -0.00609 90 2PZ 0.00011 0.00001 0.00080 0.00000 -0.00005 91 3S 0.00010 0.00000 0.00048 -0.00352 -0.01315 92 3PX 0.00110 0.00002 0.00003 0.00001 -0.00025 93 3PY 0.00000 -0.00001 0.00015 -0.00366 -0.00642 94 3PZ 0.00004 -0.00002 0.00087 0.00001 -0.00010 95 4XX 0.00000 0.00000 -0.00002 0.00000 0.00013 96 4YY -0.00001 0.00000 -0.00001 0.00004 0.00016 97 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00004 98 4XY -0.00003 -0.00006 0.00002 0.00000 0.00002 99 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00002 -0.00001 -0.00004 0.00000 -0.00002 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00001 102 2S 0.00003 0.00007 0.00001 0.00004 0.00068 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00070 106 2S 0.00000 0.00000 0.00006 -0.00079 -0.00285 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00027 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00012 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00013 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00001 -0.00014 126 2PX 0.00000 0.00000 0.00000 -0.00006 -0.00108 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00018 128 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 129 3S 0.00000 0.00000 0.00000 -0.00016 0.00113 130 3PX 0.00004 0.00005 0.00001 -0.00209 -0.00253 131 3PY -0.00003 0.00000 0.00000 -0.00009 -0.00017 132 3PZ 0.00000 -0.00004 0.00000 -0.00045 -0.00091 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 136 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00017 140 2S 0.00000 0.00000 0.00000 0.00006 0.00155 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00003 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00016 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 146 3S -0.00001 -0.00001 0.00000 0.00001 0.00017 147 3PX 0.00000 0.00000 0.00001 0.00001 0.00058 148 3PY 0.00012 -0.00002 0.00001 0.00004 0.00147 149 3PZ 0.00001 0.00001 -0.00003 0.00000 -0.00014 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00001 0.00000 0.00000 0.00000 0.00002 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00010 0.00000 0.00000 0.00018 157 2S 0.00009 0.00207 0.00006 -0.00007 -0.00255 158 2PX -0.00007 0.00308 0.00004 -0.00006 -0.00096 159 2PY 0.00115 0.00006 0.00080 -0.00006 -0.00106 160 2PZ 0.00009 0.00126 -0.00002 -0.00009 -0.00211 161 3S 0.00014 0.00179 0.00014 -0.00341 -0.01465 162 3PX -0.00005 0.00100 0.00002 -0.00073 -0.00121 163 3PY 0.00171 0.00007 0.00117 -0.00090 -0.00300 164 3PZ 0.00007 0.00019 -0.00001 -0.00170 -0.00753 165 4XX 0.00000 0.00007 -0.00001 0.00004 0.00010 166 4YY 0.00001 -0.00001 0.00001 0.00002 0.00043 167 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00012 168 4XY 0.00003 0.00002 -0.00001 0.00004 0.00011 169 4XZ 0.00000 0.00015 0.00000 0.00003 -0.00002 170 4YZ 0.00003 0.00001 0.00001 0.00004 0.00011 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 -0.00001 0.00002 0.00000 0.00016 173 2PX 0.00006 0.00002 0.00005 0.00000 0.00019 174 2PY 0.00008 -0.00003 0.00005 0.00000 0.00034 175 2PZ 0.00002 0.00001 0.00001 0.00000 0.00010 176 3S 0.00010 -0.00007 0.00009 0.00013 0.00125 177 3PX 0.00012 0.00001 0.00009 0.00012 0.00122 178 3PY 0.00005 -0.00014 0.00004 0.00031 0.00204 179 3PZ 0.00001 0.00000 0.00000 -0.00001 -0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 183 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00001 0.00000 0.00000 0.00008 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S -0.00002 -0.00001 -0.00001 -0.00001 -0.00033 86 87 88 89 90 86 11 C 1S 2.05256 87 2S -0.01421 0.33495 88 2PX 0.00000 0.00000 0.37170 89 2PY 0.00000 0.00000 0.00000 0.39563 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.40003 91 3S -0.02959 0.21063 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.09328 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.05443 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.11689 95 4XX -0.00111 -0.00641 0.00000 0.00000 0.00000 96 4YY -0.00136 -0.00113 0.00000 0.00000 0.00000 97 4ZZ -0.00120 -0.00469 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00254 0.04021 0.03254 0.02542 0.04294 102 2S -0.00191 0.02083 0.01554 0.01393 0.02331 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00009 -0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00003 -0.00001 0.00008 0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 -0.00002 -0.00006 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00007 0.00025 0.00003 0.00004 113 3PX 0.00004 -0.00098 -0.00097 0.00008 0.00010 114 3PY 0.00000 -0.00001 -0.00002 0.00002 0.00000 115 3PZ 0.00000 -0.00006 -0.00021 0.00000 0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 -0.00001 -0.00006 0.00000 -0.00002 127 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 128 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 129 3S 0.00000 -0.00002 -0.00057 -0.00008 -0.00020 130 3PX 0.00001 -0.00030 -0.00279 0.00024 -0.00099 131 3PY 0.00000 -0.00011 -0.00052 -0.00009 -0.00016 132 3PZ 0.00000 -0.00006 -0.00046 0.00007 0.00013 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 141 19 O 1S 0.00000 -0.00005 -0.00035 -0.00021 -0.00019 142 2S -0.00002 0.00069 0.00628 0.00484 0.00337 143 2PX -0.00016 0.00836 0.00820 0.01445 0.00962 144 2PY -0.00013 0.00651 0.01423 0.00452 0.00582 145 2PZ -0.00007 0.00300 0.00992 0.00575 0.00012 146 3S 0.00047 -0.00672 0.01177 -0.00284 0.00719 147 3PX -0.00160 0.01623 0.00326 0.01678 0.00897 148 3PY -0.00182 0.01642 0.01973 -0.00151 0.00877 149 3PZ -0.00054 0.00420 0.00990 0.00683 -0.00236 150 4XX -0.00003 0.00042 -0.00094 0.00141 0.00032 151 4YY -0.00005 0.00097 0.00205 0.00013 0.00072 152 4ZZ 0.00001 -0.00023 -0.00038 0.00036 -0.00015 153 4XY -0.00014 0.00154 0.00064 0.00021 0.00138 154 4XZ -0.00006 0.00055 -0.00003 0.00046 0.00000 155 4YZ -0.00005 0.00055 0.00132 -0.00001 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00004 -0.00003 -0.00006 158 2PX 0.00000 -0.00004 0.00013 -0.00009 -0.00023 159 2PY 0.00000 -0.00010 -0.00003 -0.00005 -0.00015 160 2PZ 0.00000 -0.00005 -0.00019 -0.00024 0.00014 161 3S -0.00001 -0.00013 -0.00055 0.00142 -0.00183 162 3PX 0.00004 -0.00087 0.00136 -0.00068 -0.00381 163 3PY 0.00008 -0.00219 -0.00046 -0.00034 -0.00209 164 3PZ 0.00004 -0.00111 -0.00308 -0.00307 0.00160 165 4XX 0.00000 0.00000 -0.00002 -0.00003 0.00005 166 4YY 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 167 4ZZ 0.00000 0.00000 0.00004 -0.00001 -0.00001 168 4XY 0.00000 0.00001 0.00002 0.00004 0.00001 169 4XZ 0.00000 0.00001 0.00002 0.00004 0.00001 170 4YZ 0.00000 0.00001 0.00000 0.00003 0.00003 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00012 -0.00030 -0.00001 -0.00016 173 2PX 0.00000 -0.00032 -0.00042 0.00000 -0.00056 174 2PY 0.00000 0.00000 -0.00001 -0.00011 -0.00001 175 2PZ 0.00000 -0.00022 -0.00070 0.00000 -0.00020 176 3S 0.00008 -0.00088 -0.00220 -0.00006 -0.00155 177 3PX 0.00017 -0.00200 -0.00079 -0.00002 -0.00360 178 3PY 0.00000 0.00001 -0.00006 -0.00079 -0.00009 179 3PZ 0.00012 -0.00146 -0.00332 -0.00002 -0.00066 180 4XX 0.00000 0.00003 0.00008 0.00000 0.00007 181 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 182 4ZZ 0.00000 0.00002 0.00009 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 184 4XZ 0.00000 0.00001 0.00006 0.00000 0.00005 185 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00015 0.00076 0.00000 -0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00013 0.00010 0.00002 0.00047 91 92 93 94 95 91 3S 0.26505 92 3PX 0.00000 0.09528 93 3PY 0.00000 0.00000 0.04239 94 3PZ 0.00000 0.00000 0.00000 0.14176 95 4XX -0.00339 0.00000 0.00000 0.00000 0.00168 96 4YY -0.00200 0.00000 0.00000 0.00000 -0.00016 97 4ZZ -0.00218 0.00000 0.00000 0.00000 -0.00002 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.05523 0.01364 0.00745 0.01755 -0.00038 102 2S 0.03985 0.00781 0.00532 0.01256 0.00039 103 13 H 1S -0.00006 -0.00011 -0.00002 0.00000 0.00000 104 2S -0.00045 -0.00085 -0.00012 -0.00012 0.00000 105 14 H 1S 0.00004 -0.00002 0.00008 0.00000 0.00000 106 2S 0.00086 -0.00004 0.00098 0.00046 0.00000 107 15 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 108 2S -0.00010 -0.00038 0.00002 -0.00005 0.00000 109 2PX -0.00055 -0.00083 0.00013 0.00015 0.00000 110 2PY -0.00002 0.00001 0.00004 0.00000 0.00000 111 2PZ -0.00005 -0.00009 0.00001 -0.00024 0.00000 112 3S 0.00050 0.00082 0.00007 0.00028 -0.00002 113 3PX -0.00291 -0.00196 0.00042 0.00096 0.00014 114 3PY -0.00009 -0.00006 0.00028 -0.00002 0.00000 115 3PZ -0.00032 -0.00053 0.00003 -0.00022 0.00002 116 4XX 0.00001 0.00005 0.00000 0.00002 0.00000 117 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 123 2S -0.00002 0.00008 0.00000 -0.00011 0.00000 124 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 125 2S -0.00009 -0.00031 -0.00001 -0.00005 0.00000 126 2PX -0.00035 -0.00228 0.00064 -0.00086 0.00000 127 2PY 0.00004 -0.00029 0.00009 -0.00006 0.00000 128 2PZ -0.00005 -0.00042 0.00016 0.00021 0.00000 129 3S -0.00090 -0.00284 0.00029 -0.00150 0.00000 130 3PX -0.00191 -0.00929 0.00326 -0.00480 -0.00002 131 3PY -0.00057 -0.00189 0.00003 -0.00086 0.00001 132 3PZ -0.00029 -0.00184 0.00051 0.00151 0.00000 133 4XX 0.00001 0.00001 -0.00002 -0.00001 0.00000 134 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 136 4XY -0.00001 0.00002 0.00000 0.00001 0.00000 137 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00001 0.00001 -0.00001 0.00000 0.00000 140 2S -0.00019 0.00010 -0.00016 -0.00002 0.00000 141 19 O 1S 0.00129 0.00038 -0.00046 0.00035 -0.00002 142 2S -0.01959 -0.00553 0.00453 -0.00407 0.00057 143 2PX 0.00129 -0.00017 0.00361 0.00116 -0.00083 144 2PY 0.00684 0.00197 0.00104 0.00205 0.00178 145 2PZ 0.00325 0.00458 0.00306 -0.00235 0.00140 146 3S -0.06248 -0.00819 0.00310 -0.00836 0.00050 147 3PX -0.00152 -0.00304 0.00365 -0.00197 -0.00180 148 3PY 0.01703 0.00269 0.00455 0.00375 0.00299 149 3PZ 0.00653 0.00566 0.00513 -0.01033 0.00267 150 4XX 0.00105 -0.00104 0.00094 0.00081 -0.00002 151 4YY 0.00156 0.00088 -0.00047 0.00038 0.00019 152 4ZZ 0.00015 0.00038 0.00014 -0.00056 -0.00001 153 4XY 0.00036 0.00000 -0.00002 0.00013 -0.00009 154 4XZ 0.00017 0.00000 0.00003 0.00016 0.00002 155 4YZ 0.00021 0.00028 -0.00001 0.00014 0.00008 156 20 O 1S -0.00013 -0.00002 -0.00011 -0.00002 0.00000 157 2S 0.00200 0.00032 0.00130 0.00060 0.00000 158 2PX -0.00094 0.00081 -0.00001 -0.00193 0.00000 159 2PY -0.00286 0.00119 -0.00106 -0.00062 0.00000 160 2PZ -0.00074 -0.00155 -0.00233 0.00132 0.00000 161 3S 0.01172 0.00121 0.00884 -0.00265 -0.00004 162 3PX -0.00422 0.00043 0.00086 -0.00790 -0.00005 163 3PY -0.01151 0.00361 -0.00172 -0.00228 -0.00006 164 3PZ -0.00249 -0.00604 -0.00752 0.00256 0.00013 165 4XX -0.00003 -0.00012 -0.00025 0.00035 0.00000 166 4YY -0.00045 0.00001 -0.00027 0.00004 0.00000 167 4ZZ -0.00009 0.00012 -0.00010 -0.00006 0.00000 168 4XY -0.00003 0.00003 0.00002 -0.00004 0.00000 169 4XZ -0.00001 0.00002 0.00000 0.00002 0.00000 170 4YZ -0.00004 -0.00001 -0.00002 0.00004 0.00000 171 21 C 1S 0.00005 0.00011 0.00000 0.00005 0.00000 172 2S -0.00081 -0.00125 -0.00004 -0.00002 0.00002 173 2PX -0.00244 -0.00096 0.00004 -0.00141 0.00008 174 2PY 0.00006 -0.00005 -0.00161 -0.00005 0.00000 175 2PZ -0.00151 -0.00291 0.00005 -0.00023 0.00007 176 3S 0.00015 -0.00164 -0.00010 -0.00035 0.00009 177 3PX -0.00504 0.00032 0.00004 -0.00513 0.00008 178 3PY 0.00009 -0.00002 -0.00185 -0.00012 -0.00001 179 3PZ -0.00091 -0.00407 0.00000 0.00030 0.00046 180 4XX -0.00008 0.00022 0.00000 -0.00008 -0.00001 181 4YY -0.00016 -0.00033 0.00000 -0.00005 0.00000 182 4ZZ 0.00026 0.00027 0.00000 0.00014 0.00001 183 4XY 0.00000 -0.00001 -0.00009 0.00000 0.00000 184 4XZ -0.00007 -0.00005 0.00000 0.00004 0.00001 185 4YZ 0.00000 0.00000 -0.00012 0.00000 0.00000 186 22 H 1S 0.00006 0.00026 0.00000 -0.00005 0.00000 187 2S -0.00025 0.00328 0.00001 -0.00141 -0.00012 188 23 H 1S 0.00018 0.00010 0.00003 0.00025 0.00000 189 2S 0.00186 -0.00012 0.00018 0.00329 0.00005 96 97 98 99 100 96 4YY 0.00107 97 4ZZ -0.00006 0.00115 98 4XY 0.00000 0.00000 0.00215 99 4XZ 0.00000 0.00000 0.00000 0.00127 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00207 101 12 H 1S -0.00090 0.00076 0.00172 0.00183 0.00198 102 2S -0.00144 0.00128 0.00034 0.00025 0.00028 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00001 -0.00008 -0.00001 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00000 0.00001 0.00000 -0.00001 -0.00001 130 3PX -0.00001 0.00001 -0.00003 -0.00001 -0.00002 131 3PY 0.00000 0.00001 0.00001 -0.00001 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00001 -0.00009 -0.00003 -0.00005 142 2S 0.00034 -0.00015 0.00187 0.00051 0.00093 143 2PX 0.00068 0.00041 0.00063 0.00087 0.00234 144 2PY -0.00057 0.00017 0.00044 0.00183 0.00016 145 2PZ 0.00011 -0.00003 0.00223 -0.00008 -0.00011 146 3S 0.00213 -0.00086 0.00191 0.00005 0.00109 147 3PX 0.00122 0.00151 0.00002 0.00020 0.00156 148 3PY -0.00166 0.00046 -0.00001 0.00118 0.00000 149 3PZ -0.00001 -0.00101 0.00138 0.00021 0.00033 150 4XX 0.00000 0.00003 0.00000 0.00000 -0.00005 151 4YY -0.00006 0.00000 0.00001 0.00017 0.00000 152 4ZZ 0.00000 0.00001 -0.00009 0.00000 0.00000 153 4XY 0.00002 0.00002 0.00003 0.00008 0.00007 154 4XZ -0.00002 0.00000 0.00001 0.00000 0.00000 155 4YZ 0.00001 -0.00001 0.00006 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00001 0.00001 0.00001 159 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 160 2PZ 0.00000 0.00000 0.00002 0.00000 0.00002 161 3S 0.00006 0.00001 0.00006 -0.00004 0.00004 162 3PX 0.00001 0.00016 0.00011 0.00004 0.00006 163 3PY 0.00011 0.00006 0.00007 -0.00001 0.00006 164 3PZ 0.00000 -0.00001 0.00014 0.00000 0.00016 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00002 0.00000 0.00002 0.00000 173 2PX -0.00002 0.00007 0.00000 0.00010 0.00000 174 2PY 0.00000 0.00000 -0.00002 0.00000 -0.00001 175 2PZ -0.00002 0.00004 0.00000 0.00008 0.00000 176 3S -0.00017 0.00017 0.00000 0.00004 0.00000 177 3PX -0.00022 0.00044 0.00001 0.00014 0.00000 178 3PY 0.00000 0.00001 -0.00016 0.00000 -0.00009 179 3PZ -0.00024 0.00004 0.00000 0.00003 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 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 0.00002 0.00000 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00008 0.00000 -0.00003 -0.00001 101 102 103 104 105 101 12 H 1S 0.21278 102 2S 0.09248 0.11155 103 13 H 1S 0.00000 0.00010 0.21694 104 2S 0.00001 0.00077 0.11582 0.16467 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21694 106 2S 0.00000 -0.00001 0.00000 0.00001 0.11314 107 15 C 1S 0.00000 0.00001 0.00000 0.00022 0.00000 108 2S 0.00000 -0.00025 -0.00022 -0.00298 0.00000 109 2PX -0.00003 0.00054 -0.00003 -0.00030 0.00000 110 2PY 0.00000 -0.00006 -0.00074 -0.00981 0.00000 111 2PZ -0.00001 0.00044 -0.00001 0.00004 0.00000 112 3S -0.00023 -0.00075 -0.00376 -0.01251 0.00010 113 3PX -0.00115 0.00244 -0.00029 -0.00106 0.00003 114 3PY -0.00001 -0.00015 -0.00191 -0.00825 0.00020 115 3PZ -0.00021 0.00133 -0.00003 0.00010 0.00002 116 4XX 0.00000 0.00004 0.00000 -0.00016 0.00000 117 4YY 0.00000 -0.00001 0.00016 0.00116 0.00000 118 4ZZ 0.00000 -0.00001 -0.00001 -0.00029 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 120 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 121 4YZ 0.00000 0.00000 -0.00001 -0.00005 0.00000 122 16 H 1S 0.00000 0.00003 -0.00001 -0.00108 0.00000 123 2S 0.00000 0.00032 -0.00096 -0.00597 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00012 -0.00019 126 2PX 0.00000 0.00006 0.00000 0.00000 -0.00029 127 2PY 0.00000 -0.00001 0.00000 0.00051 -0.00021 128 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00023 129 3S 0.00003 0.00011 0.00011 0.00172 -0.00391 130 3PX -0.00003 0.00015 0.00000 -0.00001 -0.00184 131 3PY 0.00002 0.00001 0.00026 0.00340 -0.00067 132 3PZ -0.00005 -0.00010 0.00000 0.00005 -0.00096 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00001 0.00002 135 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00005 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 -0.00006 0.00000 -0.00016 -0.00088 141 19 O 1S 0.00000 0.00018 0.00000 0.00000 0.00000 142 2S -0.00007 -0.00265 0.00000 0.00000 0.00000 143 2PX -0.00010 -0.00205 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 145 2PZ -0.00009 -0.00167 0.00000 0.00000 0.00000 146 3S -0.00330 -0.01495 0.00000 0.00000 0.00000 147 3PX -0.00138 -0.00510 0.00000 0.00000 0.00000 148 3PY 0.00003 0.00006 0.00000 -0.00001 0.00000 149 3PZ -0.00149 -0.00456 0.00000 0.00000 0.00000 150 4XX 0.00007 0.00035 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00004 0.00000 0.00000 0.00000 152 4ZZ 0.00005 0.00044 0.00000 0.00000 0.00000 153 4XY -0.00001 -0.00004 0.00000 0.00000 0.00000 154 4XZ 0.00008 0.00014 0.00000 0.00000 0.00000 155 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 161 3S 0.00000 0.00010 0.00000 0.00000 -0.00001 162 3PX 0.00001 0.00084 0.00000 0.00000 -0.00008 163 3PY 0.00001 0.00073 0.00000 0.00000 -0.00001 164 3PZ 0.00002 0.00054 0.00000 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00017 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00031 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 176 3S 0.00013 0.00131 0.00000 0.00000 0.00000 177 3PX 0.00020 0.00170 0.00000 0.00001 0.00000 178 3PY 0.00005 0.00031 0.00000 0.00000 0.00000 179 3PZ 0.00019 0.00134 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 -0.00010 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00020 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.16175 107 15 C 1S 0.00000 2.05291 108 2S 0.00012 -0.01362 0.32522 109 2PX 0.00011 0.00000 0.00000 0.36869 110 2PY 0.00035 0.00000 0.00000 0.00000 0.41324 111 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 112 3S 0.00168 -0.02977 0.19782 0.00000 0.00000 113 3PX 0.00070 0.00000 0.00000 0.10696 0.00000 114 3PY 0.00254 0.00000 0.00000 0.00000 0.07430 115 3PZ 0.00022 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00115 -0.00642 0.00000 0.00000 117 4YY 0.00000 -0.00127 -0.00323 0.00000 0.00000 118 4ZZ -0.00001 -0.00133 -0.00286 0.00000 0.00000 119 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00200 0.03117 0.03472 0.00102 123 2S -0.00014 -0.00122 0.01163 0.02258 0.00067 124 17 C 1S 0.00020 0.00000 -0.00034 -0.00012 -0.00172 125 2S -0.00264 -0.00033 0.00755 0.00197 0.03005 126 2PX -0.00434 -0.00014 0.00244 0.00393 0.00795 127 2PY -0.00339 -0.00172 0.02939 0.00643 0.06370 128 2PZ -0.00181 -0.00013 0.00270 0.00215 0.00684 129 3S -0.01255 -0.00013 0.01072 0.00239 0.02257 130 3PX -0.00818 -0.00008 0.00004 0.01030 0.00548 131 3PY -0.00205 -0.00149 0.02239 0.00127 0.01117 132 3PZ -0.00025 -0.00002 0.00021 0.00093 0.00533 133 4XX -0.00013 0.00000 -0.00031 0.00004 -0.00065 134 4YY 0.00043 -0.00014 0.00243 0.00079 0.00039 135 4ZZ -0.00009 0.00000 -0.00035 -0.00004 -0.00072 136 4XY 0.00019 -0.00003 0.00041 0.00071 0.00067 137 4XZ -0.00010 0.00000 0.00000 0.00007 -0.00003 138 4YZ 0.00025 -0.00004 0.00051 0.00013 0.00097 139 18 H 1S -0.00102 0.00000 -0.00016 0.00000 -0.00068 140 2S -0.00580 0.00018 -0.00251 0.00000 -0.01064 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00009 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00008 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00011 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 161 3S 0.00083 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00048 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00053 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00014 0.00000 0.00000 0.00000 0.00000 165 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00004 0.00000 0.00000 0.00000 0.00000 177 3PX -0.00007 0.00000 0.00000 0.00000 0.00000 178 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 0.38874 112 3S 0.00000 0.23181 113 3PX 0.00000 0.00000 0.12417 114 3PY 0.00000 0.00000 0.00000 0.04878 115 3PZ 0.08690 0.00000 0.00000 0.00000 0.08234 116 4XX 0.00000 -0.00269 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00383 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.06273 0.04329 0.01234 0.00060 0.02660 123 2S 0.04274 0.03709 0.00827 0.00064 0.02375 124 17 C 1S -0.00017 -0.00007 -0.00008 -0.00120 -0.00020 125 2S 0.00253 0.00917 0.00216 0.01622 0.00297 126 2PX 0.00231 0.00162 0.01004 0.00541 0.00097 127 2PY 0.00758 0.02979 0.00196 0.01239 0.00204 128 2PZ 0.00172 -0.00134 0.00041 0.00339 0.00964 129 3S 0.00592 -0.00831 -0.00088 0.00905 0.00398 130 3PX 0.00085 0.00240 0.01228 0.00466 0.00120 131 3PY 0.00487 0.01406 -0.00193 0.00093 0.00169 132 3PZ 0.00718 -0.00275 0.00057 0.00204 0.01219 133 4XX -0.00007 -0.00069 -0.00024 -0.00100 0.00009 134 4YY 0.00083 0.00187 0.00009 0.00071 -0.00004 135 4ZZ 0.00004 -0.00061 0.00021 -0.00059 -0.00023 136 4XY 0.00012 0.00027 0.00057 0.00005 0.00006 137 4XZ 0.00006 -0.00001 0.00003 -0.00002 0.00001 138 4YZ 0.00062 0.00041 0.00009 0.00010 0.00035 139 18 H 1S 0.00000 -0.00443 0.00000 -0.00220 0.00019 140 2S -0.00013 -0.01772 -0.00001 -0.01116 0.00048 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00001 0.00014 0.00001 -0.00001 147 3PX 0.00000 -0.00001 0.00008 0.00003 -0.00002 148 3PY 0.00000 -0.00004 -0.00006 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00004 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00016 0.00001 -0.00004 163 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 164 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00002 0.00000 0.00000 177 3PX 0.00000 -0.00001 -0.00004 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 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 116 117 118 119 120 116 4XX 0.00075 117 4YY -0.00006 0.00134 118 4ZZ 0.00013 -0.00016 0.00100 119 4XY 0.00000 0.00000 0.00000 0.00093 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00093 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00034 -0.00128 0.00292 0.00007 0.00346 123 2S 0.00149 -0.00352 0.00391 0.00001 0.00067 124 17 C 1S 0.00000 -0.00015 0.00000 -0.00003 0.00000 125 2S -0.00029 0.00237 -0.00033 0.00044 0.00000 126 2PX 0.00004 0.00056 -0.00009 0.00077 0.00009 127 2PY -0.00055 0.00025 -0.00073 0.00091 0.00003 128 2PZ -0.00004 0.00071 0.00003 0.00018 0.00008 129 3S -0.00123 0.00372 -0.00139 0.00020 -0.00005 130 3PX -0.00013 0.00020 0.00002 0.00067 0.00003 131 3PY -0.00095 0.00051 -0.00101 0.00011 -0.00002 132 3PZ 0.00011 0.00032 -0.00012 0.00011 0.00002 133 4XX 0.00001 -0.00005 0.00001 -0.00001 0.00000 134 4YY -0.00006 0.00008 -0.00007 -0.00005 -0.00001 135 4ZZ 0.00001 -0.00005 0.00001 -0.00002 0.00000 136 4XY 0.00001 -0.00004 0.00001 -0.00004 -0.00001 137 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 138 4YZ 0.00001 -0.00009 0.00000 0.00001 -0.00002 139 18 H 1S 0.00000 0.00009 0.00000 0.00000 0.00000 140 2S -0.00006 0.00049 -0.00010 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 121 122 123 124 125 121 4YZ 0.00092 122 16 H 1S 0.00012 0.21750 123 2S 0.00003 0.11767 0.17127 124 17 C 1S -0.00004 0.00000 0.00019 2.05265 125 2S 0.00051 -0.00016 -0.00265 -0.01318 0.31957 126 2PX 0.00017 -0.00017 -0.00243 0.00000 0.00000 127 2PY 0.00096 -0.00030 -0.00450 0.00000 0.00000 128 2PZ 0.00072 -0.00022 -0.00382 0.00000 0.00000 129 3S 0.00011 -0.00448 -0.01865 -0.03015 0.20170 130 3PX 0.00011 0.00004 0.00005 0.00000 0.00000 131 3PY 0.00002 -0.00257 -0.01022 0.00000 0.00000 132 3PZ 0.00045 -0.00010 -0.00205 0.00000 0.00000 133 4XX -0.00002 0.00001 0.00026 -0.00109 -0.00711 134 4YY -0.00006 -0.00002 -0.00057 -0.00145 -0.00073 135 4ZZ 0.00000 0.00002 0.00038 -0.00123 -0.00425 136 4XY 0.00002 0.00002 0.00007 0.00000 0.00000 137 4XZ 0.00000 0.00002 0.00008 0.00000 0.00000 138 4YZ -0.00006 0.00004 0.00016 0.00000 0.00000 139 18 H 1S 0.00001 -0.00001 -0.00091 -0.00203 0.03114 140 2S 0.00006 -0.00089 -0.00489 -0.00129 0.01255 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 126 127 128 129 130 126 2PX 0.38168 127 2PY 0.00000 0.40119 128 2PZ 0.00000 0.00000 0.39826 129 3S 0.00000 0.00000 0.00000 0.25923 130 3PX 0.11101 0.00000 0.00000 0.00000 0.13253 131 3PY 0.00000 0.07684 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.09685 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00474 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00149 0.00000 135 4ZZ 0.00000 0.00000 0.00000 -0.00305 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.01112 0.05660 0.03027 0.04460 0.00245 140 2S 0.00729 0.03786 0.02079 0.03930 0.00062 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00001 0.00004 147 3PX 0.00000 0.00000 0.00000 0.00008 0.00044 148 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00002 0.00004 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 161 3S 0.00001 0.00000 0.00000 0.00005 0.00043 162 3PX 0.00001 0.00000 0.00000 0.00039 0.00076 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 164 3PZ 0.00000 0.00000 0.00000 -0.00011 -0.00013 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 -0.00001 -0.00002 177 3PX 0.00000 0.00000 0.00000 0.00002 0.00008 178 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00004 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00002 -0.00005 131 132 133 134 135 131 3PY 0.06009 132 3PZ 0.00000 0.10037 133 4XX 0.00000 0.00000 0.00103 134 4YY 0.00000 0.00000 -0.00009 0.00121 135 4ZZ 0.00000 0.00000 0.00002 -0.00003 0.00086 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.02408 0.01227 -0.00083 0.00153 -0.00003 140 2S 0.02117 0.01108 -0.00099 0.00203 0.00042 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00010 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 163 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00003 -0.00001 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 136 137 138 139 140 136 4XY 0.00077 137 4XZ 0.00000 0.00050 138 4YZ 0.00000 0.00000 0.00130 139 18 H 1S 0.00120 0.00035 0.00327 0.21709 140 2S 0.00028 0.00003 0.00074 0.11829 0.17227 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 141 142 143 144 145 141 19 O 1S 2.07611 142 2S -0.04189 0.50635 143 2PX 0.00000 0.00000 0.64961 144 2PY 0.00000 0.00000 0.00000 0.67607 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.69373 146 3S -0.04154 0.45790 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20528 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21956 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.22404 150 4XX -0.00052 -0.00134 0.00000 0.00000 0.00000 151 4YY -0.00041 -0.00502 0.00000 0.00000 0.00000 152 4ZZ -0.00047 -0.00281 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 -0.00006 -0.00001 160 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 3S -0.00001 0.00033 0.00007 -0.00121 0.00019 162 3PX 0.00000 -0.00010 0.00013 -0.00011 0.00003 163 3PY 0.00000 -0.00017 -0.00004 -0.00474 -0.00039 164 3PZ 0.00001 -0.00023 0.00002 -0.00055 0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00006 -0.00009 -0.00007 172 2S 0.00000 -0.00009 0.00400 0.00624 0.00470 173 2PX -0.00016 0.00343 0.00269 0.00955 0.00761 174 2PY -0.00017 0.00364 0.00845 0.00385 0.00973 175 2PZ -0.00018 0.00375 0.00756 0.01021 0.00461 176 3S 0.00104 -0.01589 0.00274 0.00612 0.00363 177 3PX 0.00019 -0.00233 -0.00045 0.00353 0.00554 178 3PY -0.00013 0.00082 0.00310 0.00037 0.00462 179 3PZ 0.00010 -0.00120 0.00634 0.00400 0.00006 180 4XX 0.00000 -0.00011 -0.00042 0.00036 0.00107 181 4YY -0.00001 0.00048 0.00040 -0.00053 0.00044 182 4ZZ 0.00000 0.00007 0.00109 0.00099 -0.00066 183 4XY -0.00004 0.00089 0.00009 0.00051 0.00200 184 4XZ -0.00003 0.00072 0.00032 0.00177 0.00028 185 4YZ -0.00005 0.00116 0.00172 0.00050 0.00035 186 22 H 1S 0.00000 -0.00005 -0.00025 -0.00003 0.00003 187 2S 0.00004 -0.00093 -0.00631 -0.00110 0.00100 188 23 H 1S 0.00000 -0.00004 0.00002 0.00000 -0.00026 189 2S 0.00005 -0.00068 0.00111 0.00006 -0.00759 146 147 148 149 150 146 3S 0.76195 147 3PX 0.00000 0.26936 148 3PY 0.00000 0.00000 0.28430 149 3PZ 0.00000 0.00000 0.00000 0.29596 150 4XX -0.00222 0.00000 0.00000 0.00000 0.00076 151 4YY -0.01315 0.00000 0.00000 0.00000 -0.00011 152 4ZZ -0.00425 0.00000 0.00000 0.00000 0.00005 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00003 -0.00001 0.00000 157 2S 0.00034 0.00008 -0.00073 0.00017 0.00000 158 2PX -0.00009 0.00016 -0.00011 0.00003 0.00000 159 2PY -0.00054 -0.00007 -0.00450 -0.00047 0.00000 160 2PZ -0.00039 0.00002 -0.00072 0.00004 0.00000 161 3S 0.00593 0.00059 -0.00661 0.00187 -0.00001 162 3PX -0.00067 0.00164 -0.00052 0.00014 0.00000 163 3PY -0.00132 -0.00020 -0.01958 -0.00179 -0.00007 164 3PZ -0.00285 0.00013 -0.00304 0.00080 0.00003 165 4XX -0.00002 0.00000 -0.00005 -0.00004 0.00000 166 4YY -0.00013 0.00001 0.00014 -0.00001 0.00000 167 4ZZ -0.00003 -0.00001 -0.00006 -0.00001 0.00000 168 4XY -0.00002 0.00001 -0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 170 4YZ -0.00007 0.00000 -0.00005 0.00000 0.00000 171 21 C 1S 0.00087 -0.00063 -0.00169 -0.00087 -0.00001 172 2S -0.01377 0.00673 0.01686 0.00868 0.00015 173 2PX 0.00394 -0.00181 0.01477 0.00836 -0.00037 174 2PY 0.00320 0.00987 0.00000 0.01200 -0.00004 175 2PZ 0.00499 0.00747 0.01563 -0.00025 0.00016 176 3S -0.06055 0.00300 0.01484 0.00524 0.00057 177 3PX -0.00660 -0.00059 0.00597 0.00851 -0.00050 178 3PY -0.00042 0.00357 0.00166 0.00684 0.00010 179 3PZ -0.00650 0.00999 0.00645 0.00107 0.00012 180 4XX -0.00064 -0.00183 0.00084 0.00307 0.00002 181 4YY 0.00285 0.00094 -0.00153 0.00096 -0.00004 182 4ZZ -0.00069 0.00287 0.00215 -0.00219 -0.00004 183 4XY 0.00095 0.00001 0.00005 0.00141 0.00000 184 4XZ 0.00051 -0.00004 0.00129 0.00001 -0.00002 185 4YZ 0.00144 0.00113 0.00005 0.00002 -0.00004 186 22 H 1S -0.00140 -0.00586 -0.00055 0.00084 0.00010 187 2S -0.00080 -0.02546 -0.00362 0.00472 0.00055 188 23 H 1S -0.00190 0.00080 0.00011 -0.00616 0.00000 189 2S -0.00593 0.00572 0.00021 -0.02952 -0.00011 151 152 153 154 155 151 4YY 0.00287 152 4ZZ -0.00008 0.00071 153 4XY 0.00000 0.00000 0.00154 154 4XZ 0.00000 0.00000 0.00000 0.00044 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00002 0.00001 0.00000 0.00000 162 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 163 3PY -0.00016 -0.00002 0.00005 -0.00001 0.00009 164 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00001 0.00000 0.00000 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00004 -0.00002 -0.00006 -0.00005 -0.00008 172 2S 0.00099 0.00036 0.00082 0.00054 0.00105 173 2PX 0.00128 0.00041 0.00009 -0.00002 0.00118 174 2PY 0.00015 0.00053 0.00017 0.00051 0.00030 175 2PZ 0.00146 -0.00044 0.00102 -0.00005 0.00035 176 3S 0.00154 0.00088 0.00029 0.00016 0.00036 177 3PX 0.00077 0.00042 0.00000 0.00003 0.00024 178 3PY -0.00028 0.00058 -0.00003 0.00007 -0.00004 179 3PZ 0.00105 -0.00038 0.00026 0.00001 0.00000 180 4XX 0.00004 -0.00007 -0.00004 -0.00001 0.00008 181 4YY -0.00005 0.00000 0.00002 -0.00004 0.00002 182 4ZZ 0.00011 0.00002 0.00005 0.00002 -0.00006 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00009 184 4XZ 0.00020 -0.00001 0.00001 0.00000 0.00004 185 4YZ 0.00002 -0.00002 0.00008 0.00002 0.00001 186 22 H 1S 0.00000 -0.00001 0.00001 0.00001 0.00000 187 2S -0.00027 -0.00020 -0.00012 -0.00001 0.00001 188 23 H 1S 0.00000 0.00011 0.00000 0.00003 -0.00001 189 2S -0.00001 0.00057 0.00000 0.00007 -0.00013 156 157 158 159 160 156 20 O 1S 2.07626 157 2S -0.04173 0.50301 158 2PX 0.00000 0.00000 0.65811 159 2PY 0.00000 0.00000 0.00000 0.62983 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.73135 161 3S -0.04201 0.46036 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.21202 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.19674 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24494 165 4XX -0.00049 -0.00203 0.00000 0.00000 0.00000 166 4YY -0.00046 -0.00328 0.00000 0.00000 0.00000 167 4ZZ -0.00042 -0.00453 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00003 -0.00021 0.00000 172 2S 0.00000 -0.00007 0.00172 0.01358 0.00001 173 2PX -0.00008 0.00175 -0.00028 0.01070 -0.00004 174 2PY -0.00044 0.00921 0.00959 0.04283 0.00079 175 2PZ -0.00001 0.00012 0.00000 0.00095 0.00035 176 3S 0.00103 -0.01561 0.00082 0.01185 -0.00005 177 3PX 0.00013 -0.00145 0.00091 0.00576 0.00018 178 3PY -0.00003 -0.00048 0.00636 0.00614 0.00050 179 3PZ 0.00003 -0.00030 0.00033 0.00045 0.00669 180 4XX 0.00001 -0.00023 0.00009 -0.00002 0.00006 181 4YY -0.00010 0.00282 0.00227 0.00237 0.00003 182 4ZZ 0.00000 -0.00016 -0.00001 -0.00046 0.00005 183 4XY -0.00003 0.00080 0.00000 0.00354 0.00011 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00025 185 4YZ 0.00000 0.00001 0.00016 0.00027 0.00163 186 22 H 1S 0.00000 -0.00005 -0.00020 -0.00003 -0.00002 187 2S 0.00004 -0.00083 -0.00515 -0.00064 -0.00060 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00011 -0.00014 189 2S 0.00006 -0.00082 0.00088 -0.00327 -0.00446 161 162 163 164 165 161 3S 0.77687 162 3PX 0.00000 0.28247 163 3PY 0.00000 0.00000 0.24781 164 3PZ 0.00000 0.00000 0.00000 0.33198 165 4XX -0.00362 0.00000 0.00000 0.00000 0.00096 166 4YY -0.00957 0.00000 0.00000 0.00000 -0.00004 167 4ZZ -0.00817 0.00000 0.00000 0.00000 -0.00004 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00085 -0.00016 -0.00314 0.00005 0.00000 172 2S -0.01382 0.00197 0.03171 -0.00051 -0.00012 173 2PX 0.00217 -0.00333 0.01468 -0.00033 -0.00003 174 2PY 0.00955 0.00947 0.04562 0.00051 -0.00048 175 2PZ 0.00034 -0.00019 0.00153 -0.00157 0.00001 176 3S -0.06006 -0.00029 0.02454 -0.00057 0.00014 177 3PX -0.00397 0.00308 0.00916 0.00023 -0.00026 178 3PY -0.00806 0.00915 0.00468 0.00052 -0.00043 179 3PZ -0.00081 0.00060 0.00073 0.01616 -0.00003 180 4XX -0.00123 -0.00089 0.00030 0.00028 0.00002 181 4YY 0.00675 0.00295 0.00272 -0.00005 -0.00016 182 4ZZ -0.00148 0.00026 -0.00278 -0.00008 0.00000 183 4XY 0.00053 0.00083 0.00190 0.00008 0.00000 184 4XZ -0.00001 -0.00004 0.00000 0.00045 0.00000 185 4YZ -0.00013 0.00014 0.00013 0.00316 -0.00001 186 22 H 1S -0.00144 -0.00496 -0.00017 -0.00048 0.00007 187 2S -0.00087 -0.02102 -0.00069 -0.00265 0.00058 188 23 H 1S -0.00188 0.00059 -0.00245 -0.00351 0.00000 189 2S -0.00590 0.00427 -0.01184 -0.01776 -0.00015 166 167 168 169 170 166 4YY 0.00243 167 4ZZ -0.00008 0.00131 168 4XY 0.00000 0.00000 0.00128 169 4XZ 0.00000 0.00000 0.00000 0.00070 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 171 21 C 1S -0.00021 0.00000 -0.00005 0.00000 0.00000 172 2S 0.00365 -0.00018 0.00064 -0.00001 -0.00001 173 2PX 0.00199 -0.00005 0.00015 0.00000 -0.00002 174 2PY 0.00402 -0.00041 0.00051 -0.00003 -0.00018 175 2PZ 0.00010 0.00002 0.00003 0.00017 0.00100 176 3S 0.00366 -0.00013 0.00021 -0.00001 0.00000 177 3PX 0.00099 -0.00012 0.00028 0.00001 0.00000 178 3PY 0.00136 -0.00024 0.00010 -0.00002 0.00000 179 3PZ 0.00005 0.00001 0.00001 0.00008 0.00063 180 4XX -0.00003 -0.00001 0.00000 0.00000 0.00000 181 4YY 0.00016 -0.00004 0.00013 -0.00001 -0.00001 182 4ZZ -0.00006 0.00003 -0.00001 0.00000 0.00000 183 4XY 0.00028 -0.00003 0.00001 0.00000 -0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00005 185 4YZ 0.00002 -0.00001 0.00001 -0.00004 0.00014 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00029 -0.00027 -0.00005 0.00000 -0.00001 188 23 H 1S 0.00002 0.00003 0.00001 0.00001 0.00005 189 2S -0.00026 0.00066 0.00004 0.00003 0.00003 171 172 173 174 175 171 21 C 1S 2.05019 172 2S -0.01451 0.34534 173 2PX 0.00000 0.00000 0.41026 174 2PY 0.00000 0.00000 0.00000 0.29953 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42055 176 3S -0.02844 0.21713 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08451 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04817 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08068 180 4XX -0.00138 -0.00027 0.00000 0.00000 0.00000 181 4YY -0.00106 -0.00692 0.00000 0.00000 0.00000 182 4ZZ -0.00140 0.00011 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00193 0.03404 0.08784 0.00001 0.01309 187 2S -0.00116 0.01711 0.05059 0.00001 0.00873 188 23 H 1S -0.00194 0.03421 0.00192 0.00871 0.09048 189 2S -0.00115 0.01745 0.00165 0.00504 0.05336 176 177 178 179 180 176 3S 0.23934 177 3PX 0.00000 0.06134 178 3PY 0.00000 0.00000 0.03277 179 3PZ 0.00000 0.00000 0.00000 0.06016 180 4XX 0.00117 0.00000 0.00000 0.00000 0.00297 181 4YY -0.00727 0.00000 0.00000 0.00000 -0.00040 182 4ZZ 0.00162 0.00000 0.00000 0.00000 -0.00044 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04231 0.04283 -0.00002 0.00316 0.00719 187 2S 0.02586 0.03300 -0.00002 0.00142 0.00789 188 23 H 1S 0.04259 0.00020 0.00400 0.04014 -0.00145 189 2S 0.02566 0.00010 0.00266 0.02717 -0.00540 181 182 183 184 185 181 4YY 0.00324 182 4ZZ -0.00037 0.00283 183 4XY 0.00000 0.00000 0.00230 184 4XZ 0.00000 0.00000 0.00000 0.00153 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00236 186 22 H 1S -0.00141 -0.00142 0.00000 0.00203 0.00000 187 2S -0.00302 -0.00425 0.00000 0.00041 0.00000 188 23 H 1S -0.00129 0.00711 0.00002 0.00017 0.00175 189 2S -0.00160 0.00780 0.00001 -0.00001 0.00040 186 187 188 189 186 22 H 1S 0.22284 187 2S 0.11293 0.16354 188 23 H 1S -0.00057 -0.01003 0.22254 189 2S -0.01076 -0.03993 0.11497 0.17638 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.68050 3 2PX 0.71833 4 2PY 0.68992 5 2PZ 0.69836 6 3S 0.58912 7 3PX 0.33621 8 3PY 0.24419 9 3PZ 0.30828 10 4XX 0.00579 11 4YY -0.00315 12 4ZZ -0.00044 13 4XY 0.00464 14 4XZ 0.01022 15 4YZ 0.00895 16 2 C 1S 1.99264 17 2S 0.70629 18 2PX 0.63636 19 2PY 0.71463 20 2PZ 0.68490 21 3S 0.59256 22 3PX 0.30864 23 3PY 0.25257 24 3PZ 0.26135 25 4XX -0.01279 26 4YY 0.00636 27 4ZZ -0.00560 28 4XY 0.00610 29 4XZ 0.00735 30 4YZ 0.00879 31 3 C 1S 1.99219 32 2S 0.70618 33 2PX 0.61150 34 2PY 0.75430 35 2PZ 0.68287 36 3S 0.55300 37 3PX 0.34692 38 3PY 0.22520 39 3PZ 0.25873 40 4XX -0.01751 41 4YY 0.01170 42 4ZZ -0.00623 43 4XY 0.00538 44 4XZ 0.00518 45 4YZ 0.00926 46 4 C 1S 1.99223 47 2S 0.67872 48 2PX 0.71658 49 2PY 0.69434 50 2PZ 0.69870 51 3S 0.59567 52 3PX 0.33338 53 3PY 0.29287 54 3PZ 0.27602 55 4XX 0.00229 56 4YY -0.00150 57 4ZZ -0.00076 58 4XY 0.00966 59 4XZ 0.00843 60 4YZ 0.00843 61 5 H 1S 0.52831 62 2S 0.32772 63 6 H 1S 0.52473 64 2S 0.32710 65 7 H 1S 0.52260 66 2S 0.31740 67 8 H 1S 0.52595 68 2S 0.33332 69 9 C 1S 1.99235 70 2S 0.71027 71 2PX 0.59238 72 2PY 0.79352 73 2PZ 0.62165 74 3S 0.48715 75 3PX 0.23443 76 3PY 0.18666 77 3PZ 0.27484 78 4XX -0.00778 79 4YY 0.01928 80 4ZZ -0.01042 81 4XY 0.00990 82 4XZ 0.01181 83 4YZ 0.01127 84 10 H 1S 0.53133 85 2S 0.28978 86 11 C 1S 1.99199 87 2S 0.70870 88 2PX 0.63447 89 2PY 0.71150 90 2PZ 0.67726 91 3S 0.46994 92 3PX 0.24112 93 3PY 0.13960 94 3PZ 0.31302 95 4XX -0.00645 96 4YY 0.00394 97 4ZZ -0.00703 98 4XY 0.01613 99 4XZ 0.00920 100 4YZ 0.01563 101 12 H 1S 0.52645 102 2S 0.29698 103 13 H 1S 0.53310 104 2S 0.34598 105 14 H 1S 0.53263 106 2S 0.33161 107 15 C 1S 1.99195 108 2S 0.70539 109 2PX 0.64388 110 2PY 0.75002 111 2PZ 0.68345 112 3S 0.50473 113 3PX 0.35625 114 3PY 0.17657 115 3PZ 0.29762 116 4XX -0.01223 117 4YY 0.00002 118 4ZZ -0.00236 119 4XY 0.00861 120 4XZ 0.00656 121 4YZ 0.00864 122 16 H 1S 0.53392 123 2S 0.34864 124 17 C 1S 1.99194 125 2S 0.69854 126 2PX 0.66614 127 2PY 0.72317 128 2PZ 0.70189 129 3S 0.50040 130 3PX 0.30989 131 3PY 0.21941 132 3PZ 0.28448 133 4XX -0.01238 134 4YY 0.00500 135 4ZZ -0.00655 136 4XY 0.00702 137 4XZ 0.00492 138 4YZ 0.01073 139 18 H 1S 0.53390 140 2S 0.35384 141 19 O 1S 1.99238 142 2S 0.90250 143 2PX 0.93588 144 2PY 0.97426 145 2PZ 0.98347 146 3S 1.01767 147 3PX 0.52395 148 3PY 0.58252 149 3PZ 0.56195 150 4XX 0.00032 151 4YY -0.00377 152 4ZZ -0.00410 153 4XY 0.00862 154 4XZ 0.00335 155 4YZ 0.00771 156 20 O 1S 1.99240 157 2S 0.89944 158 2PX 0.94728 159 2PY 0.91771 160 2PZ 1.03034 161 3S 1.02587 162 3PX 0.53913 163 3PY 0.53078 164 3PZ 0.60830 165 4XX -0.00025 166 4YY 0.00286 167 4ZZ -0.00763 168 4XY 0.00530 169 4XZ 0.00541 170 4YZ 0.00440 171 21 C 1S 1.99200 172 2S 0.71323 173 2PX 0.70361 174 2PY 0.53686 175 2PZ 0.71779 176 3S 0.47582 177 3PX 0.23130 178 3PY 0.11864 179 3PZ 0.24228 180 4XX 0.01162 181 4YY 0.00206 182 4ZZ 0.01153 183 4XY 0.01623 184 4XZ 0.01003 185 4YZ 0.01657 186 22 H 1S 0.53846 187 2S 0.30535 188 23 H 1S 0.53880 189 2S 0.30745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055656 0.370087 -0.033214 0.343425 0.354662 0.372952 2 C 0.370087 5.037509 -0.030821 -0.026514 -0.033731 -0.039299 3 C -0.033214 -0.030821 4.955250 0.373988 0.002512 0.001463 4 C 0.343425 -0.026514 0.373988 5.083444 -0.033040 -0.032500 5 H 0.354662 -0.033731 0.002512 -0.033040 0.605677 -0.038549 6 H 0.372952 -0.039299 0.001463 -0.032500 -0.038549 0.598105 7 H -0.030197 0.000341 -0.035775 0.350105 -0.012037 0.004819 8 H -0.033641 0.003339 -0.036296 0.367905 0.003738 -0.012655 9 C -0.007021 0.045623 -0.005113 -0.005720 -0.007552 0.001845 10 H 0.001410 -0.020685 0.000463 0.000057 0.000501 -0.000074 11 C -0.013052 -0.014106 0.028927 -0.001354 -0.000614 0.000318 12 H 0.000478 -0.000787 0.005871 -0.002529 -0.000014 -0.000009 13 H 0.005032 0.000084 0.361508 -0.055188 -0.000156 -0.000127 14 H -0.051957 0.363827 0.000145 0.004828 -0.001511 -0.000504 15 C -0.030750 -0.028631 0.637219 -0.024750 0.000966 0.002148 16 H -0.000163 0.006477 -0.052685 0.006306 0.000014 -0.000001 17 C -0.021911 0.591257 -0.037681 -0.032985 0.003373 -0.006046 18 H 0.005941 -0.056155 0.006400 -0.000053 -0.000172 -0.000120 19 O 0.001134 -0.000640 -0.003409 -0.011642 0.000495 -0.000032 20 O -0.006526 -0.007421 -0.000025 -0.000564 0.013235 0.000103 21 C 0.000231 -0.000088 -0.000200 0.000172 0.000145 -0.000045 22 H 0.000079 -0.000056 -0.000019 -0.000044 0.000369 -0.000002 23 H 0.000464 0.000524 0.000146 0.001719 -0.002275 0.000043 7 8 9 10 11 12 1 C -0.030197 -0.033641 -0.007021 0.001410 -0.013052 0.000478 2 C 0.000341 0.003339 0.045623 -0.020685 -0.014106 -0.000787 3 C -0.035775 -0.036296 -0.005113 0.000463 0.028927 0.005871 4 C 0.350105 0.367905 -0.005720 0.000057 -0.001354 -0.002529 5 H -0.012037 0.003738 -0.007552 0.000501 -0.000614 -0.000014 6 H 0.004819 -0.012655 0.001845 -0.000074 0.000318 -0.000009 7 H 0.597272 -0.040088 0.000138 -0.000037 -0.016775 -0.000683 8 H -0.040088 0.608391 0.000153 0.000002 0.001051 0.000052 9 C 0.000138 0.000153 4.939397 0.386231 0.563828 -0.040179 10 H -0.000037 0.000002 0.386231 0.529439 -0.036600 0.000707 11 C -0.016775 0.001051 0.563828 -0.036600 4.924168 0.375785 12 H -0.000683 0.000052 -0.040179 0.000707 0.375785 0.509287 13 H -0.000156 -0.001488 0.000096 -0.000004 -0.001840 0.000884 14 H -0.000176 -0.000122 -0.009836 -0.004368 0.002482 -0.000012 15 C 0.000170 -0.002009 -0.010667 -0.000243 -0.006355 0.001950 16 H -0.000199 -0.000133 0.000191 -0.000024 -0.000052 0.000348 17 C 0.002108 0.000963 -0.049188 -0.006473 -0.030816 0.000192 18 H 0.000016 0.000010 -0.000505 0.001774 -0.000285 -0.000058 19 O 0.022659 0.000169 -0.039374 0.002389 0.223541 -0.036082 20 O 0.000714 -0.000018 0.209346 -0.038873 -0.038132 0.002539 21 C 0.000173 -0.000054 -0.053615 0.005790 -0.050164 0.006013 22 H 0.000343 0.000000 0.004631 0.000075 0.002647 -0.000109 23 H -0.002732 -0.000002 0.004602 -0.000344 0.006416 -0.000209 13 14 15 16 17 18 1 C 0.005032 -0.051957 -0.030750 -0.000163 -0.021911 0.005941 2 C 0.000084 0.363827 -0.028631 0.006477 0.591257 -0.056155 3 C 0.361508 0.000145 0.637219 -0.052685 -0.037681 0.006400 4 C -0.055188 0.004828 -0.024750 0.006306 -0.032985 -0.000053 5 H -0.000156 -0.001511 0.000966 0.000014 0.003373 -0.000172 6 H -0.000127 -0.000504 0.002148 -0.000001 -0.006046 -0.000120 7 H -0.000156 -0.000176 0.000170 -0.000199 0.002108 0.000016 8 H -0.001488 -0.000122 -0.002009 -0.000133 0.000963 0.000010 9 C 0.000096 -0.009836 -0.010667 0.000191 -0.049188 -0.000505 10 H -0.000004 -0.004368 -0.000243 -0.000024 -0.006473 0.001774 11 C -0.001840 0.002482 -0.006355 -0.000052 -0.030816 -0.000285 12 H 0.000884 -0.000012 0.001950 0.000348 0.000192 -0.000058 13 H 0.613243 0.000007 -0.040769 -0.008028 0.006156 -0.000162 14 H 0.000007 0.604973 0.006111 -0.000146 -0.042635 -0.007716 15 C -0.040769 0.006111 4.841225 0.364808 0.456759 -0.048301 16 H -0.008028 -0.000146 0.364808 0.624119 -0.051559 -0.006702 17 C 0.006156 -0.042635 0.456759 -0.051559 4.952863 0.367899 18 H -0.000162 -0.007716 -0.048301 -0.006702 0.367899 0.625940 19 O -0.000012 -0.000007 0.000126 -0.000005 0.000748 0.000002 20 O -0.000001 0.001005 0.000186 0.000001 0.001607 -0.000011 21 C 0.000009 -0.000162 -0.000104 -0.000001 0.000043 0.000000 22 H 0.000000 0.000001 0.000002 0.000000 0.000015 0.000000 23 H 0.000001 0.000014 0.000000 0.000000 -0.000079 0.000000 19 20 21 22 23 1 C 0.001134 -0.006526 0.000231 0.000079 0.000464 2 C -0.000640 -0.007421 -0.000088 -0.000056 0.000524 3 C -0.003409 -0.000025 -0.000200 -0.000019 0.000146 4 C -0.011642 -0.000564 0.000172 -0.000044 0.001719 5 H 0.000495 0.013235 0.000145 0.000369 -0.002275 6 H -0.000032 0.000103 -0.000045 -0.000002 0.000043 7 H 0.022659 0.000714 0.000173 0.000343 -0.002732 8 H 0.000169 -0.000018 -0.000054 0.000000 -0.000002 9 C -0.039374 0.209346 -0.053615 0.004631 0.004602 10 H 0.002389 -0.038873 0.005790 0.000075 -0.000344 11 C 0.223541 -0.038132 -0.050164 0.002647 0.006416 12 H -0.036082 0.002539 0.006013 -0.000109 -0.000209 13 H -0.000012 -0.000001 0.000009 0.000000 0.000001 14 H -0.000007 0.001005 -0.000162 0.000001 0.000014 15 C 0.000126 0.000186 -0.000104 0.000002 0.000000 16 H -0.000005 0.000001 -0.000001 0.000000 0.000000 17 C 0.000748 0.001607 0.000043 0.000015 -0.000079 18 H 0.000002 -0.000011 0.000000 0.000000 0.000000 19 O 8.207337 -0.039741 0.242198 -0.039668 -0.043468 20 O -0.039741 8.240831 0.248658 -0.039696 -0.045880 21 C 0.242198 0.248658 4.676539 0.364294 0.359751 22 H -0.039668 -0.039696 0.364294 0.612246 -0.061302 23 H -0.043468 -0.045880 0.359751 -0.061302 0.628863 Mulliken charges: 1 1 C -0.283119 2 C -0.160133 3 C -0.138652 4 C -0.305066 5 H 0.143966 6 H 0.148166 7 H 0.159997 8 H 0.140735 9 C 0.072691 10 H 0.178888 11 C 0.080983 12 H 0.176563 13 H 0.120913 14 H 0.135759 15 C -0.119090 16 H 0.117437 17 C -0.104609 18 H 0.112256 19 O -0.486716 20 O -0.501336 21 C 0.200418 22 H 0.156196 23 H 0.153751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009013 2 C -0.024374 3 C -0.017738 4 C -0.004334 9 C 0.251580 11 C 0.257546 15 C -0.001653 17 C 0.007647 19 O -0.486716 20 O -0.501336 21 C 0.510366 APT charges: 1 1 C -0.853273 2 C -0.646935 3 C -0.656124 4 C -0.847899 5 H 0.321945 6 H 0.546465 7 H 0.295491 8 H 0.556039 9 C -0.348489 10 H 0.517373 11 C -0.307736 12 H 0.453735 13 H 0.510725 14 H 0.444067 15 C -0.444383 16 H 0.599476 17 C -0.440925 18 H 0.559364 19 O -0.327519 20 O -0.347650 21 C -0.551374 22 H 0.640036 23 H 0.327591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015137 2 C -0.202868 3 C -0.145399 4 C 0.003631 9 C 0.168884 11 C 0.145999 15 C 0.155093 17 C 0.118439 19 O -0.327519 20 O -0.347650 21 C 0.416253 Electronic spatial extent (au): = 1470.8993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3092 Y= 0.0714 Z= 0.0111 Tot= 0.3175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9275 YY= -65.1490 ZZ= -62.6993 XY= -0.4815 XZ= 3.1467 YZ= -1.8761 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3355 YY= -0.5571 ZZ= 1.8926 XY= -0.4815 XZ= 3.1467 YZ= -1.8761 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.5526 YYY= 5.1087 ZZZ= -0.7083 XYY= -2.9069 XXY= -6.5195 XXZ= -0.1196 XZZ= 1.4076 YZZ= -1.3230 YYZ= -3.4263 XYZ= -2.6039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.9826 YYYY= -459.4595 ZZZZ= -392.7282 XXXY= -13.4313 XXXZ= 21.9387 YYYX= 6.7944 YYYZ= -2.7511 ZZZX= 4.6790 ZZZY= 5.4493 XXYY= -272.2926 XXZZ= -233.8820 YYZZ= -140.4965 XXYZ= -8.9005 YYXZ= 4.3254 ZZXY= 0.1931 N-N= 6.492844669402D+02 E-N=-2.463675180929D+03 KE= 4.959246708688D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.175984 29.026909 2 O -19.171526 29.027168 3 O -10.295552 15.889702 4 O -10.235627 15.885508 5 O -10.227494 15.884042 6 O -10.187166 15.885417 7 O -10.182406 15.885795 8 O -10.179799 15.881015 9 O -10.179510 15.887408 10 O -10.172702 15.881515 11 O -10.165174 15.881070 12 O -1.090330 2.287973 13 O -1.000632 2.775003 14 O -0.831637 1.411400 15 O -0.764020 1.708086 16 O -0.735759 1.549980 17 O -0.733613 1.487270 18 O -0.644267 1.926142 19 O -0.613530 1.570221 20 O -0.606914 1.568733 21 O -0.583914 1.413312 22 O -0.530527 1.283195 23 O -0.510799 1.129888 24 O -0.496180 0.989332 25 O -0.468713 1.319163 26 O -0.445585 1.389984 27 O -0.439931 1.207596 28 O -0.436413 1.756996 29 O -0.414899 1.403576 30 O -0.406333 1.252406 31 O -0.388349 1.916476 32 O -0.380515 1.239330 33 O -0.371939 1.371654 34 O -0.354148 1.407683 35 O -0.349178 2.468197 36 O -0.328188 1.507266 37 O -0.319765 1.770293 38 O -0.314342 1.363727 39 O -0.289719 1.318760 40 O -0.208414 1.505350 41 O -0.171873 1.647794 42 V -0.020746 1.403561 43 V 0.038195 1.560078 44 V 0.078972 0.972087 45 V 0.104905 1.559093 46 V 0.109160 1.568669 47 V 0.113923 1.358804 48 V 0.124312 1.166683 49 V 0.133230 1.305666 50 V 0.136722 1.242756 51 V 0.147829 1.183528 52 V 0.162856 1.878285 53 V 0.166637 1.597054 54 V 0.174249 1.326961 55 V 0.184702 1.657347 56 V 0.195056 1.495091 57 V 0.199540 1.289540 58 V 0.222180 1.353302 59 V 0.237422 1.257617 60 V 0.248397 1.404791 61 V 0.253999 1.434712 62 V 0.286565 1.699914 63 V 0.332232 1.969463 64 V 0.339240 1.475051 65 V 0.380971 2.384155 66 V 0.440486 1.980491 67 V 0.464075 1.783281 68 V 0.487313 1.607493 69 V 0.508456 2.109051 70 V 0.511983 1.922099 71 V 0.533680 1.968194 72 V 0.535512 2.353882 73 V 0.544133 1.981724 74 V 0.547889 2.084942 75 V 0.575536 2.154098 76 V 0.584547 1.997349 77 V 0.597824 2.325008 78 V 0.615650 2.122127 79 V 0.637181 2.281954 80 V 0.652776 2.370440 81 V 0.675324 2.368074 82 V 0.684134 2.275926 83 V 0.699175 2.344579 84 V 0.719256 2.428321 85 V 0.735772 2.470306 86 V 0.748530 2.247807 87 V 0.771516 2.634186 88 V 0.803930 2.535118 89 V 0.811875 2.538292 90 V 0.820332 2.512010 91 V 0.828300 2.538390 92 V 0.836471 2.491519 93 V 0.853849 2.777846 94 V 0.875217 2.551745 95 V 0.877468 2.588290 96 V 0.881230 2.577939 97 V 0.885702 2.616955 98 V 0.896768 2.634649 99 V 0.902879 2.638367 100 V 0.915039 2.730519 101 V 0.932406 2.564619 102 V 0.948108 2.770817 103 V 0.952912 2.541380 104 V 0.979872 2.375852 105 V 1.020526 2.720905 106 V 1.035951 2.579535 107 V 1.048591 2.626057 108 V 1.078329 2.650464 109 V 1.107773 2.796233 110 V 1.116838 2.806311 111 V 1.144210 2.537094 112 V 1.159349 2.616852 113 V 1.193289 2.747989 114 V 1.230130 2.507485 115 V 1.246194 2.433884 116 V 1.293906 2.553175 117 V 1.333238 2.666408 118 V 1.366260 2.839483 119 V 1.388794 2.556865 120 V 1.416495 2.572268 121 V 1.424093 2.635430 122 V 1.462924 2.769649 123 V 1.479401 2.680395 124 V 1.518261 2.698537 125 V 1.535616 2.699199 126 V 1.564127 2.742724 127 V 1.592039 2.770412 128 V 1.665622 2.866570 129 V 1.683495 2.884966 130 V 1.719405 2.879910 131 V 1.755198 3.095394 132 V 1.762759 2.964271 133 V 1.805931 3.005062 134 V 1.850065 3.121291 135 V 1.872384 3.214546 136 V 1.876625 3.169204 137 V 1.910492 3.616967 138 V 1.925377 3.648229 139 V 1.941788 3.537433 140 V 1.950580 3.346847 141 V 1.967791 3.365591 142 V 1.995409 3.373806 143 V 2.008608 3.466758 144 V 2.020510 3.490144 145 V 2.047016 3.756060 146 V 2.090991 3.500433 147 V 2.112655 3.503196 148 V 2.134739 3.594791 149 V 2.180611 3.539627 150 V 2.192718 3.578520 151 V 2.202397 3.491943 152 V 2.238671 3.572407 153 V 2.243035 3.605283 154 V 2.263051 3.513874 155 V 2.288146 3.819582 156 V 2.329223 3.647150 157 V 2.359277 3.768605 158 V 2.381807 3.722896 159 V 2.397641 3.698852 160 V 2.434517 3.848099 161 V 2.472772 3.870386 162 V 2.494853 3.914735 163 V 2.507919 3.960106 164 V 2.520631 3.835610 165 V 2.612164 4.331613 166 V 2.645380 4.180216 167 V 2.659416 4.225745 168 V 2.672056 4.473245 169 V 2.691857 4.332569 170 V 2.723622 4.381859 171 V 2.726762 4.265537 172 V 2.735923 4.381725 173 V 2.843421 4.645271 174 V 2.854657 4.614263 175 V 2.883766 4.565737 176 V 2.971373 4.829739 177 V 3.116858 4.854134 178 V 3.201169 4.959604 179 V 4.013578 10.751688 180 V 4.079146 10.761147 181 V 4.135742 10.204073 182 V 4.228336 10.327012 183 V 4.274956 10.287313 184 V 4.328117 10.240113 185 V 4.369743 10.481791 186 V 4.450435 10.374772 187 V 4.461198 10.456612 188 V 4.664480 10.946700 189 V 4.721265 10.903341 Total kinetic energy from orbitals= 4.959246708688D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 175.130 -5.053 178.574 16.277 7.205 131.465 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 -0.001992837 -0.002117912 0.013778205 2 6 0.010215770 -0.007773171 0.012278934 3 6 0.002512941 0.010681010 0.002469900 4 6 -0.005692529 0.011447648 0.007375674 5 1 0.008803648 -0.002072373 -0.001883746 6 1 -0.004773130 0.000209588 -0.005771378 7 1 0.009756858 -0.002131654 0.000861611 8 1 -0.003525938 -0.002349734 -0.004592308 9 6 -0.030064124 0.007583753 0.000447588 10 1 -0.001069058 0.003839827 -0.008090505 11 6 -0.026396947 0.003089341 0.002668384 12 1 0.001647878 -0.004853579 -0.005474740 13 1 0.002622346 -0.001071402 -0.002163418 14 1 0.005023733 0.000415275 -0.001302151 15 6 0.005630409 -0.019933147 0.004406625 16 1 -0.001276941 0.003173841 -0.001307075 17 6 0.022817600 0.009594733 -0.000205245 18 1 -0.002417395 -0.002750324 -0.000685223 19 8 -0.004041542 -0.012961620 0.005631060 20 8 -0.002149187 0.014097146 -0.004127709 21 6 0.022961848 -0.009215442 -0.019308906 22 1 -0.000899348 0.002623714 0.007121485 23 1 -0.007694056 0.000474483 -0.002127060 ------------------------------------------------------------------- Cartesian Forces: Max 0.030064124 RMS 0.009028072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024841275 RMS 0.004806526 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 --- -0.00630 0.00016 0.00159 0.00225 0.00419 Eigenvalues --- 0.00611 0.00846 0.00970 0.01075 0.01341 Eigenvalues --- 0.01443 0.01796 0.01916 0.02049 0.02109 Eigenvalues --- 0.02412 0.02823 0.03140 0.03453 0.03897 Eigenvalues --- 0.04165 0.04591 0.05024 0.05886 0.06069 Eigenvalues --- 0.06278 0.06378 0.06531 0.07004 0.07790 Eigenvalues --- 0.09957 0.10309 0.10694 0.11032 0.12296 Eigenvalues --- 0.12775 0.14516 0.15287 0.17673 0.18581 Eigenvalues --- 0.20422 0.22447 0.23654 0.25461 0.27100 Eigenvalues --- 0.28020 0.28583 0.29054 0.30111 0.30785 Eigenvalues --- 0.31285 0.31651 0.32313 0.33211 0.34646 Eigenvalues --- 0.34896 0.35275 0.35926 0.36248 0.41250 Eigenvalues --- 0.46045 0.52595 0.53774 Eigenvectors required to have negative eigenvalues: R5 D61 D55 D65 D62 1 0.50549 0.30719 -0.24265 -0.19649 -0.19274 D31 D4 D12 A31 D69 1 0.18902 -0.16079 -0.15810 0.15766 0.15395 RFO step: Lambda0=1.224700478D-02 Lambda=-2.39478921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.04351622 RMS(Int)= 0.00298912 Iteration 2 RMS(Cart)= 0.00234634 RMS(Int)= 0.00165868 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00165864 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00165864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84792 0.00485 0.00000 0.01804 0.01770 2.86562 R2 2.91009 0.00615 0.00000 0.01611 0.01578 2.92587 R3 2.09379 -0.00750 0.00000 -0.01440 -0.01477 2.07902 R4 2.10198 -0.00738 0.00000 -0.01731 -0.01731 2.08467 R5 4.15740 0.02484 0.00000 -0.14232 -0.14639 4.01101 R6 4.34259 0.00971 0.00000 0.02275 0.02381 4.36641 R7 2.06438 -0.00498 0.00000 -0.00590 -0.00479 2.05960 R8 2.56009 0.01061 0.00000 0.03349 0.03365 2.59374 R9 2.83319 0.00591 0.00000 0.00902 0.00877 2.84196 R10 2.05968 0.00011 0.00000 -0.00065 -0.00065 2.05903 R11 2.54565 0.00926 0.00000 0.02383 0.02413 2.56978 R12 2.10318 -0.00026 0.00000 -0.01476 -0.01429 2.08889 R13 2.09820 -0.00619 0.00000 -0.01236 -0.01236 2.08584 R14 4.28682 0.00098 0.00000 -0.00216 -0.00206 4.28476 R15 4.31777 0.01248 0.00000 0.07047 0.07122 4.38900 R16 2.02721 0.00030 0.00000 0.00018 -0.00030 2.02691 R17 2.56482 -0.00822 0.00000 0.01938 0.01983 2.58465 R18 2.67641 -0.00907 0.00000 -0.01046 -0.00919 2.66722 R19 4.26962 0.00553 0.00000 0.07294 0.07456 4.34417 R20 2.01778 0.00209 0.00000 0.00677 0.00677 2.02455 R21 2.65520 -0.01500 0.00000 -0.03640 -0.03671 2.61849 R22 2.05434 0.00059 0.00000 0.00201 0.00201 2.05635 R23 2.74672 -0.00913 0.00000 -0.04186 -0.04137 2.70535 R24 2.05078 0.00164 0.00000 0.00265 0.00265 2.05343 R25 2.75317 -0.01335 0.00000 -0.02951 -0.03050 2.72267 R26 2.74678 -0.01257 0.00000 -0.04189 -0.04255 2.70424 R27 2.07501 -0.00162 0.00000 0.00030 0.00030 2.07531 R28 2.07331 -0.00388 0.00000 -0.00029 -0.00021 2.07310 A1 1.99612 -0.00135 0.00000 -0.01254 -0.01401 1.98211 A2 1.92277 -0.00011 0.00000 -0.00081 -0.00053 1.92224 A3 1.86486 0.00078 0.00000 0.00262 0.00322 1.86808 A4 1.92136 0.00113 0.00000 0.00088 0.00143 1.92280 A5 1.90794 0.00110 0.00000 0.00671 0.00691 1.91485 A6 1.84371 -0.00159 0.00000 0.00468 0.00450 1.84821 A7 1.70440 -0.00612 0.00000 0.01269 0.01377 1.71817 A8 2.16449 -0.00676 0.00000 0.01993 0.01856 2.18305 A9 1.99433 0.00315 0.00000 0.01307 0.01062 2.00496 A10 2.12154 -0.00087 0.00000 -0.02768 -0.03253 2.08901 A11 1.59766 -0.00351 0.00000 0.02733 0.02793 1.62559 A12 1.67453 0.01198 0.00000 0.09728 0.09741 1.77194 A13 1.52271 0.00859 0.00000 0.07557 0.07870 1.60141 A14 2.12674 -0.00325 0.00000 -0.02813 -0.03202 2.09472 A15 1.99692 0.00357 0.00000 0.01702 0.01701 2.01393 A16 2.16363 -0.00053 0.00000 -0.00710 -0.00934 2.15429 A17 2.11804 -0.00303 0.00000 -0.01580 -0.01544 2.10260 A18 1.99258 -0.00147 0.00000 -0.01465 -0.01621 1.97636 A19 1.92034 -0.00528 0.00000 0.00458 0.00452 1.92486 A20 1.90779 0.00233 0.00000 0.00210 0.00227 1.91006 A21 1.90564 0.00744 0.00000 0.00442 0.00572 1.91136 A22 1.89131 -0.00368 0.00000 0.00059 0.00079 1.89210 A23 1.83975 0.00088 0.00000 0.00439 0.00438 1.84413 A24 2.32059 0.00410 0.00000 -0.03492 -0.03509 2.28550 A25 2.15759 0.00789 0.00000 -0.00854 -0.00860 2.14899 A26 1.85435 0.00690 0.00000 0.06219 0.06455 1.91890 A27 1.79806 0.00059 0.00000 0.02485 0.02379 1.82185 A28 2.36386 -0.00476 0.00000 -0.06443 -0.07016 2.29370 A29 1.93845 0.00726 0.00000 0.01595 0.00685 1.94530 A30 1.91435 -0.00273 0.00000 -0.01985 -0.02370 1.89065 A31 1.55158 0.00459 0.00000 -0.07937 -0.08005 1.47153 A32 2.38825 -0.00781 0.00000 -0.04362 -0.04526 2.34299 A33 1.93018 0.00332 0.00000 0.00237 0.00357 1.93375 A34 1.96466 0.00455 0.00000 0.04023 0.03819 2.00285 A35 2.13145 -0.00416 0.00000 -0.02607 -0.02566 2.10580 A36 2.09728 0.00142 0.00000 0.00316 0.00145 2.09872 A37 2.04972 0.00232 0.00000 0.01866 0.01890 2.06862 A38 2.08178 0.00049 0.00000 -0.01408 -0.01649 2.06528 A39 2.13685 -0.00282 0.00000 -0.01480 -0.01455 2.12230 A40 2.05515 0.00216 0.00000 0.01992 0.01971 2.07485 A41 1.53442 0.00049 0.00000 -0.00391 -0.00410 1.53032 A42 1.71868 0.00005 0.00000 -0.03933 -0.03978 1.67890 A43 1.86081 -0.00263 0.00000 -0.00039 -0.00037 1.86045 A44 1.86294 -0.00183 0.00000 0.00459 0.00617 1.86910 A45 1.85552 0.00363 0.00000 0.01181 0.01043 1.86595 A46 1.89110 0.00080 0.00000 0.00990 0.00892 1.90002 A47 1.89337 0.00191 0.00000 0.00669 0.00808 1.90145 A48 1.89299 0.00191 0.00000 0.01668 0.01689 1.90988 A49 1.89771 -0.00157 0.00000 0.00901 0.00902 1.90673 A50 2.02593 -0.00585 0.00000 -0.04925 -0.04937 1.97656 A51 1.79547 0.00169 0.00000 0.00801 0.00776 1.80323 D1 -1.27086 -0.00461 0.00000 0.02068 0.02164 -1.24923 D2 -1.41800 -0.00045 0.00000 0.03295 0.03201 -1.38599 D3 -2.93210 0.00158 0.00000 -0.01788 -0.01815 -2.95024 D4 0.50655 0.00556 0.00000 0.13870 0.13774 0.64429 D5 0.90402 -0.00420 0.00000 0.01168 0.01264 0.91665 D6 0.75687 -0.00005 0.00000 0.02395 0.02301 0.77988 D7 -0.75722 0.00198 0.00000 -0.02688 -0.02715 -0.78437 D8 2.68142 0.00596 0.00000 0.12970 0.12874 2.81017 D9 2.89863 -0.00571 0.00000 0.01819 0.01942 2.91804 D10 2.75149 -0.00155 0.00000 0.03047 0.02979 2.78128 D11 1.23740 0.00048 0.00000 -0.02037 -0.02037 1.21703 D12 -1.60715 0.00446 0.00000 0.13621 0.13552 -1.47162 D13 -0.22824 -0.00513 0.00000 -0.01715 -0.01764 -0.24588 D14 1.92125 -0.00051 0.00000 -0.01845 -0.01844 1.90281 D15 -2.34953 -0.00108 0.00000 -0.00941 -0.00930 -2.35884 D16 -2.40386 -0.00487 0.00000 -0.00727 -0.00759 -2.41145 D17 -0.25437 -0.00025 0.00000 -0.00857 -0.00839 -0.26277 D18 1.75803 -0.00082 0.00000 0.00047 0.00074 1.75877 D19 1.86149 -0.00423 0.00000 -0.01725 -0.01786 1.84364 D20 -2.27220 0.00039 0.00000 -0.01855 -0.01866 -2.29086 D21 -0.25980 -0.00018 0.00000 -0.00951 -0.00953 -0.26933 D22 -1.62660 -0.00084 0.00000 0.02653 0.02720 -1.59940 D23 0.59062 -0.00183 0.00000 0.01034 0.00978 0.60040 D24 2.64856 -0.00084 0.00000 0.02135 0.02126 2.66982 D25 1.05294 0.00056 0.00000 0.01430 0.01319 1.06613 D26 -0.95957 0.00062 0.00000 0.00120 0.00111 -0.95847 D27 3.05546 0.00263 0.00000 0.03309 0.03043 3.08589 D28 1.04295 0.00269 0.00000 0.01999 0.01835 1.06130 D29 -1.09409 0.00002 0.00000 0.01798 0.01741 -1.07669 D30 -3.10660 0.00009 0.00000 0.00488 0.00533 -3.10128 D31 -0.40996 -0.00171 0.00000 -0.15031 -0.14887 -0.55882 D32 2.88202 -0.00055 0.00000 -0.08088 -0.07931 2.80271 D33 1.38378 -0.00143 0.00000 -0.07834 -0.07886 1.30492 D34 -1.60743 -0.00028 0.00000 -0.00891 -0.00931 -1.61674 D35 1.83943 -0.00410 0.00000 -0.08069 -0.08059 1.75884 D36 -1.15177 -0.00295 0.00000 -0.01126 -0.01104 -1.16281 D37 3.05119 0.00146 0.00000 0.01122 0.00790 3.05910 D38 0.05999 0.00261 0.00000 0.08065 0.07745 0.13744 D39 3.11469 0.00124 0.00000 -0.02953 -0.02871 3.08598 D40 0.95725 0.00349 0.00000 -0.02845 -0.02739 0.92986 D41 -1.03813 0.00053 0.00000 -0.03625 -0.03601 -1.07414 D42 -0.12882 0.00121 0.00000 -0.09535 -0.09485 -0.22368 D43 -2.28626 0.00346 0.00000 -0.09427 -0.09353 -2.37979 D44 2.00154 0.00050 0.00000 -0.10207 -0.10215 1.89939 D45 -2.99394 -0.00103 0.00000 0.04976 0.04984 -2.94410 D46 0.25474 0.00353 0.00000 0.09649 0.09683 0.35157 D47 0.03895 -0.00067 0.00000 -0.01857 -0.01770 0.02125 D48 -2.99556 0.00388 0.00000 0.02816 0.02929 -2.96626 D49 -1.13817 0.00414 0.00000 -0.01424 -0.01381 -1.15198 D50 1.06144 0.00383 0.00000 -0.02657 -0.02727 1.03417 D51 3.08998 0.00357 0.00000 -0.02147 -0.02125 3.06873 D52 1.05712 0.00150 0.00000 0.01081 0.01025 1.06737 D53 -0.22977 -0.00126 0.00000 0.00153 0.00008 -0.22969 D54 1.62888 -0.00385 0.00000 0.00033 -0.00071 1.62817 D55 2.20159 0.00252 0.00000 0.15602 0.14964 2.35123 D56 -0.37933 0.00030 0.00000 0.00452 0.00440 -0.37493 D57 -1.37816 0.00201 0.00000 -0.05811 -0.06023 -1.43840 D58 1.26807 -0.00147 0.00000 0.08676 0.08484 1.35291 D59 -1.89056 0.00280 0.00000 0.00168 0.00311 -1.88745 D60 -0.37541 0.00264 0.00000 -0.06852 -0.06578 -0.44120 D61 2.74915 0.00690 0.00000 -0.15360 -0.14751 2.60163 D62 -3.08302 0.00140 0.00000 0.13715 0.13351 -2.94951 D63 0.04154 0.00566 0.00000 0.05207 0.05178 0.09332 D64 1.94533 0.00312 0.00000 0.00797 0.00854 1.95388 D65 -2.84350 -0.00226 0.00000 0.10502 0.10863 -2.73487 D66 -0.02360 -0.00391 0.00000 -0.06673 -0.06672 -0.09032 D67 1.67246 -0.00473 0.00000 -0.05769 -0.05823 1.61423 D68 -0.04184 -0.00491 0.00000 -0.01548 -0.01551 -0.05735 D69 -1.48176 -0.00170 0.00000 -0.12151 -0.12348 -1.60523 D70 3.08714 -0.00188 0.00000 -0.07930 -0.08075 3.00638 D71 0.01847 -0.00327 0.00000 0.03293 0.03274 0.05121 D72 3.01668 -0.00479 0.00000 -0.03609 -0.03773 2.97896 D73 -3.02095 0.00146 0.00000 0.08017 0.08140 -2.93955 D74 -0.02274 -0.00006 0.00000 0.01115 0.01093 -0.01180 D75 -1.55101 0.00215 0.00000 -0.00958 -0.00999 -1.56099 D76 2.70055 -0.00233 0.00000 -0.03994 -0.03988 2.66067 D77 0.48724 0.00316 0.00000 0.01041 0.01031 0.49755 D78 0.02587 0.00229 0.00000 -0.02554 -0.02620 -0.00033 D79 -2.00576 -0.00220 0.00000 -0.05589 -0.05609 -2.06185 D80 2.06412 0.00330 0.00000 -0.00554 -0.00590 2.05822 D81 -0.00216 0.00092 0.00000 0.05574 0.05703 0.05487 D82 2.02820 0.00467 0.00000 0.08157 0.08173 2.10993 D83 -2.03751 -0.00243 0.00000 0.03724 0.03729 -2.00022 D84 -1.42106 -0.00196 0.00000 -0.04924 -0.04992 -1.47098 D85 0.58988 0.00251 0.00000 -0.02696 -0.02821 0.56167 D86 2.72897 -0.00040 0.00000 -0.03291 -0.03382 2.69515 Item Value Threshold Converged? Maximum Force 0.024841 0.000450 NO RMS Force 0.004807 0.000300 NO Maximum Displacement 0.187361 0.001800 NO RMS Displacement 0.044153 0.001200 NO Predicted change in Energy=-4.766776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658678 -0.259617 1.557516 2 6 0 0.888879 -1.309537 0.487842 3 6 0 1.637738 1.253525 -0.244750 4 6 0 0.905475 1.188116 1.067203 5 1 0 -0.357982 -0.353140 1.967433 6 1 0 1.343037 -0.491970 2.390958 7 1 0 -0.052724 1.732745 0.982780 8 1 0 1.494312 1.736481 1.822781 9 6 0 -0.814312 -0.908929 -0.713747 10 1 0 -0.608218 -1.848916 -1.187465 11 6 0 -0.760726 0.373465 -1.186302 12 1 0 -0.216318 0.858757 -1.971093 13 1 0 1.782483 2.254710 -0.649585 14 1 0 0.545085 -2.310856 0.746743 15 6 0 2.261616 0.184855 -0.808631 16 1 0 2.928546 0.316568 -1.658321 17 6 0 1.907646 -1.145955 -0.417277 18 1 0 2.304849 -1.983097 -0.984893 19 8 0 -1.701186 1.170568 -0.553710 20 8 0 -1.903777 -1.008097 0.178088 21 6 0 -2.446636 0.307576 0.326846 22 1 0 -3.499535 0.305753 0.014660 23 1 0 -2.302229 0.643556 1.361137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516420 0.000000 3 C 2.548788 2.768893 0.000000 4 C 1.548304 2.564021 1.503898 0.000000 5 H 1.100171 2.158368 3.384971 2.186826 0.000000 6 H 1.103160 2.120501 3.174989 2.183225 1.758440 7 H 2.192240 3.222896 2.143396 1.105393 2.326723 8 H 2.180150 3.380361 2.128028 1.103780 2.796146 9 C 2.783871 2.122537 3.302834 3.244541 2.775944 10 H 3.415526 2.310602 3.944385 4.074109 3.500479 11 C 3.153417 2.890753 2.722803 2.918591 3.261320 12 H 3.803611 3.459671 2.563909 3.255479 4.123197 13 H 3.529316 3.846573 1.089593 2.203209 4.269807 14 H 2.208583 1.089891 3.857688 3.532050 2.477553 15 C 2.892337 2.407998 1.359868 2.522777 3.854642 16 H 3.978178 3.377939 2.131257 3.504411 4.939218 17 C 2.499065 1.372547 2.420769 2.942094 3.383559 18 H 3.484839 2.151186 3.386527 4.028143 4.296936 19 O 3.474428 3.734192 3.354214 3.069584 3.237598 20 O 3.004865 2.825905 4.223275 3.675020 2.453611 21 C 3.388101 3.710342 4.231272 3.544028 2.736887 22 H 4.471105 4.700132 5.230405 4.614166 3.757235 23 H 3.101815 3.841926 4.298172 3.266850 2.267398 6 7 8 9 10 6 H 0.000000 7 H 2.980011 0.000000 8 H 2.304713 1.760379 0.000000 9 C 3.803577 3.230582 4.331502 0.000000 10 H 4.295790 4.224552 5.131987 1.072596 0.000000 11 C 4.239291 2.655904 3.999699 1.367740 2.227608 12 H 4.825302 3.084799 4.253250 2.250163 2.845902 13 H 4.120954 2.510985 2.542479 4.093418 4.779593 14 H 2.578471 4.094361 4.294161 2.438522 2.298838 15 C 3.396946 3.310783 3.149703 3.265991 3.537751 16 H 4.423148 4.227167 4.023835 4.050068 4.173695 17 C 2.938140 3.753682 3.673846 2.748296 2.723401 18 H 3.813779 4.820515 4.730249 3.310063 2.923182 19 O 4.549987 2.322557 4.022334 2.266377 3.273150 20 O 3.962951 3.403842 4.667411 1.411431 2.061598 21 C 4.388787 2.862198 4.450917 2.286307 3.213002 22 H 5.452857 3.854098 5.500435 3.035861 3.800976 23 H 3.954480 2.527798 3.977603 2.988185 3.946831 11 12 13 14 15 11 C 0.000000 12 H 1.071348 0.000000 13 H 3.208592 2.773134 0.000000 14 H 3.556316 4.244151 4.932066 0.000000 15 C 3.051682 2.818798 2.130531 3.405031 0.000000 16 H 3.719781 3.206551 2.467266 4.285858 1.088172 17 C 3.165478 3.308239 3.410888 2.137407 1.431610 18 H 3.871912 3.924921 4.283025 2.490534 2.175534 19 O 1.385644 2.076303 3.649726 4.342490 4.091505 20 O 2.253184 3.309327 4.991940 2.831514 4.443787 21 C 2.266330 3.249407 4.757121 3.997861 4.844792 22 H 2.991315 3.876667 5.669159 4.872529 5.820935 23 H 2.989754 3.937144 4.829461 4.148883 5.074148 16 17 18 19 20 16 H 0.000000 17 C 2.172879 0.000000 18 H 2.476078 1.086629 0.000000 19 O 4.835690 4.290520 5.116623 0.000000 20 O 5.336523 3.860105 4.473888 2.307195 0.000000 21 C 5.730058 4.650403 5.435481 1.440775 1.431021 22 H 6.642229 5.615304 6.318925 2.074852 2.073488 23 H 6.048559 4.907969 5.798994 2.075002 2.070345 21 22 23 21 C 0.000000 22 H 1.098207 0.000000 23 H 1.097039 1.833208 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671128 0.303880 1.541946 2 6 0 -0.919209 1.309821 0.434668 3 6 0 -1.610299 -1.293186 -0.208385 4 6 0 -0.885021 -1.165369 1.102853 5 1 0 0.341608 0.433717 1.951683 6 1 0 -1.363716 0.551086 2.364243 7 1 0 0.084897 -1.692009 1.041174 8 1 0 -1.465166 -1.698935 1.875556 9 6 0 0.797074 0.903205 -0.746093 10 1 0 0.572974 1.821074 -1.253791 11 6 0 0.772756 -0.396075 -1.172699 12 1 0 0.242049 -0.920592 -1.941477 13 1 0 -1.732022 -2.311040 -0.577669 14 1 0 -0.597883 2.326869 0.658778 15 6 0 -2.254452 -0.258911 -0.812192 16 1 0 -2.914911 -0.435094 -1.658875 17 6 0 -1.930515 1.092284 -0.467454 18 1 0 -2.343101 1.899953 -1.065957 19 8 0 1.727350 -1.149785 -0.508862 20 8 0 1.880487 1.057426 0.145292 21 6 0 2.450615 -0.240174 0.342799 22 1 0 3.504517 -0.226927 0.034296 23 1 0 2.309122 -0.542080 1.387943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9319063 1.0025967 0.9308162 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9821836014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.017544 0.000373 -0.010295 Ang= 2.33 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=164758057. 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) = -500.484924111 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0091 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 -0.001842654 -0.000584710 0.005568893 2 6 0.010670676 -0.004469606 0.009817651 3 6 0.001031589 0.005844743 0.000768674 4 6 -0.003296941 0.004293510 0.003191167 5 1 0.004250633 -0.001833875 -0.000354094 6 1 -0.001441832 0.000172047 -0.002406057 7 1 0.005775232 -0.000180189 0.000581556 8 1 -0.001755541 -0.000897724 -0.001416867 9 6 -0.020798849 0.003502368 -0.001711641 10 1 -0.000366606 0.001351227 -0.007129179 11 6 -0.008596160 0.002026432 -0.001159558 12 1 0.000520161 -0.002668483 -0.002482321 13 1 0.001786592 -0.000554427 -0.000754342 14 1 0.002663962 -0.000243510 0.000696283 15 6 0.002201688 -0.007718125 0.001436953 16 1 -0.000698245 0.001342260 -0.000673322 17 6 0.010193824 0.003254619 0.000815167 18 1 -0.001488304 -0.001135849 -0.000631625 19 8 -0.002268099 -0.004232577 0.002219279 20 8 -0.001217866 0.004595967 -0.001024286 21 6 0.009779829 -0.004505440 -0.008370488 22 1 -0.000612112 0.001332149 0.003852657 23 1 -0.004490978 0.001309192 -0.000834499 ------------------------------------------------------------------- Cartesian Forces: Max 0.020798849 RMS 0.004631422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013863917 RMS 0.002244372 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 --- -0.00842 0.00019 0.00160 0.00224 0.00418 Eigenvalues --- 0.00611 0.00846 0.00979 0.01074 0.01340 Eigenvalues --- 0.01455 0.01792 0.01917 0.02049 0.02109 Eigenvalues --- 0.02421 0.02820 0.03140 0.03455 0.03890 Eigenvalues --- 0.04180 0.04590 0.05016 0.05855 0.06031 Eigenvalues --- 0.06248 0.06343 0.06530 0.06982 0.07783 Eigenvalues --- 0.09928 0.10300 0.10667 0.10999 0.12256 Eigenvalues --- 0.12748 0.14486 0.15248 0.17652 0.18549 Eigenvalues --- 0.20401 0.22427 0.23630 0.25442 0.27090 Eigenvalues --- 0.27995 0.28576 0.29044 0.30110 0.30779 Eigenvalues --- 0.31276 0.31644 0.32303 0.33207 0.34638 Eigenvalues --- 0.34826 0.35274 0.35925 0.36246 0.41250 Eigenvalues --- 0.46025 0.52514 0.53726 Eigenvectors required to have negative eigenvalues: R5 D61 D55 D65 D62 1 0.52204 0.29464 -0.22668 -0.21064 -0.19396 D31 A31 D69 D4 D12 1 0.17932 0.16763 0.16265 -0.15335 -0.15113 RFO step: Lambda0=7.419452295D-03 Lambda=-8.54479848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.03679760 RMS(Int)= 0.00226394 Iteration 2 RMS(Cart)= 0.00171611 RMS(Int)= 0.00129245 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00129243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86562 0.00237 0.00000 0.01166 0.01151 2.87713 R2 2.92587 0.00301 0.00000 0.00846 0.00807 2.93394 R3 2.07902 -0.00279 0.00000 -0.00681 -0.00673 2.07229 R4 2.08467 -0.00275 0.00000 -0.00782 -0.00782 2.07684 R5 4.01101 0.01386 0.00000 -0.12618 -0.12919 3.88182 R6 4.36641 0.00675 0.00000 0.06083 0.06139 4.42779 R7 2.05960 -0.00191 0.00000 -0.00025 0.00038 2.05998 R8 2.59374 0.00512 0.00000 0.02908 0.02922 2.62296 R9 2.84196 0.00277 0.00000 0.00476 0.00453 2.84649 R10 2.05903 0.00001 0.00000 -0.00061 -0.00061 2.05842 R11 2.56978 0.00436 0.00000 0.01971 0.01995 2.58973 R12 2.08889 -0.00043 0.00000 -0.00959 -0.00938 2.07951 R13 2.08584 -0.00235 0.00000 -0.00483 -0.00483 2.08101 R14 4.28476 0.00149 0.00000 0.01520 0.01575 4.30052 R15 4.38900 0.00690 0.00000 0.08019 0.08067 4.46967 R16 2.02691 0.00062 0.00000 0.00486 0.00497 2.03189 R17 2.58465 -0.00212 0.00000 0.02666 0.02727 2.61192 R18 2.66722 -0.00299 0.00000 0.00164 0.00232 2.66954 R19 4.34417 0.00468 0.00000 0.14311 0.14404 4.48821 R20 2.02455 0.00087 0.00000 0.00263 0.00263 2.02719 R21 2.61849 -0.00521 0.00000 -0.01672 -0.01679 2.60170 R22 2.05635 0.00026 0.00000 0.00120 0.00120 2.05755 R23 2.70535 -0.00257 0.00000 -0.02811 -0.02768 2.67767 R24 2.05343 0.00066 0.00000 0.00107 0.00107 2.05450 R25 2.72267 -0.00422 0.00000 -0.01140 -0.01225 2.71042 R26 2.70424 -0.00427 0.00000 -0.01977 -0.02076 2.68348 R27 2.07531 -0.00051 0.00000 0.00019 0.00019 2.07551 R28 2.07310 -0.00131 0.00000 0.00146 0.00155 2.07466 A1 1.98211 -0.00041 0.00000 -0.01136 -0.01240 1.96971 A2 1.92224 0.00004 0.00000 0.00016 0.00061 1.92285 A3 1.86808 0.00020 0.00000 -0.00042 -0.00013 1.86795 A4 1.92280 0.00040 0.00000 0.00751 0.00769 1.93049 A5 1.91485 0.00034 0.00000 -0.00065 -0.00046 1.91440 A6 1.84821 -0.00059 0.00000 0.00568 0.00558 1.85379 A7 1.71817 -0.00270 0.00000 0.02081 0.02201 1.74018 A8 2.18305 -0.00305 0.00000 0.02106 0.01951 2.20256 A9 2.00496 0.00147 0.00000 -0.00185 -0.00399 2.00097 A10 2.08901 -0.00058 0.00000 -0.02891 -0.03183 2.05718 A11 1.62559 -0.00171 0.00000 0.04063 0.04082 1.66641 A12 1.77194 0.00504 0.00000 0.05642 0.05614 1.82808 A13 1.60141 0.00365 0.00000 0.04489 0.04765 1.64906 A14 2.09472 -0.00126 0.00000 -0.02311 -0.02577 2.06894 A15 2.01393 0.00191 0.00000 0.00965 0.00948 2.02341 A16 2.15429 -0.00054 0.00000 -0.00942 -0.01130 2.14298 A17 2.10260 -0.00135 0.00000 -0.00999 -0.00988 2.09272 A18 1.97636 -0.00031 0.00000 -0.01202 -0.01310 1.96326 A19 1.92486 -0.00195 0.00000 0.01551 0.01505 1.93990 A20 1.91006 0.00062 0.00000 -0.00209 -0.00187 1.90819 A21 1.91136 0.00281 0.00000 -0.00602 -0.00484 1.90652 A22 1.89210 -0.00152 0.00000 0.00507 0.00526 1.89736 A23 1.84413 0.00040 0.00000 0.00023 0.00025 1.84438 A24 2.28550 0.00168 0.00000 -0.06081 -0.06077 2.22473 A25 2.14899 0.00365 0.00000 -0.02981 -0.02977 2.11922 A26 1.91890 0.00263 0.00000 0.04215 0.04344 1.96235 A27 1.82185 -0.00010 0.00000 0.01449 0.01347 1.83532 A28 2.29370 -0.00244 0.00000 -0.07363 -0.07783 2.21587 A29 1.94530 0.00364 0.00000 -0.00020 -0.00813 1.93717 A30 1.89065 -0.00067 0.00000 -0.01682 -0.01888 1.87177 A31 1.47153 0.00209 0.00000 -0.08975 -0.09013 1.38140 A32 2.34299 -0.00347 0.00000 -0.02922 -0.03190 2.31109 A33 1.93375 0.00093 0.00000 0.00046 0.00080 1.93456 A34 2.00285 0.00270 0.00000 0.01960 0.01617 2.01902 A35 2.10580 -0.00195 0.00000 -0.01339 -0.01305 2.09275 A36 2.09872 0.00078 0.00000 -0.00297 -0.00418 2.09454 A37 2.06862 0.00092 0.00000 0.01194 0.01222 2.08084 A38 2.06528 0.00007 0.00000 -0.01553 -0.01728 2.04801 A39 2.12230 -0.00123 0.00000 -0.00797 -0.00773 2.11457 A40 2.07485 0.00100 0.00000 0.01249 0.01236 2.08722 A41 1.53032 0.00041 0.00000 -0.00518 -0.00526 1.52506 A42 1.67890 -0.00031 0.00000 -0.04840 -0.04858 1.63032 A43 1.86045 -0.00111 0.00000 0.00214 0.00219 1.86264 A44 1.86910 -0.00113 0.00000 0.00508 0.00592 1.87503 A45 1.86595 0.00177 0.00000 0.00523 0.00417 1.87012 A46 1.90002 0.00056 0.00000 0.00512 0.00461 1.90463 A47 1.90145 0.00074 0.00000 0.00268 0.00372 1.90517 A48 1.90988 0.00081 0.00000 0.00955 0.00987 1.91975 A49 1.90673 -0.00053 0.00000 0.01333 0.01314 1.91987 A50 1.97656 -0.00307 0.00000 -0.03387 -0.03382 1.94274 A51 1.80323 0.00084 0.00000 0.01634 0.01594 1.81917 D1 -1.24923 -0.00208 0.00000 0.03026 0.03108 -1.21815 D2 -1.38599 -0.00010 0.00000 0.04129 0.04067 -1.34532 D3 -2.95024 0.00085 0.00000 -0.02508 -0.02480 -2.97505 D4 0.64429 0.00201 0.00000 0.10161 0.10080 0.74509 D5 0.91665 -0.00182 0.00000 0.03190 0.03253 0.94919 D6 0.77988 0.00016 0.00000 0.04292 0.04212 0.82201 D7 -0.78437 0.00111 0.00000 -0.02345 -0.02335 -0.80772 D8 2.81017 0.00227 0.00000 0.10324 0.10225 2.91242 D9 2.91804 -0.00239 0.00000 0.03845 0.03936 2.95741 D10 2.78128 -0.00041 0.00000 0.04947 0.04895 2.83023 D11 1.21703 0.00053 0.00000 -0.01690 -0.01652 1.20051 D12 -1.47162 0.00170 0.00000 0.10979 0.10908 -1.36254 D13 -0.24588 -0.00220 0.00000 -0.00172 -0.00193 -0.24781 D14 1.90281 -0.00023 0.00000 -0.00657 -0.00648 1.89633 D15 -2.35884 -0.00049 0.00000 0.00135 0.00139 -2.35745 D16 -2.41145 -0.00226 0.00000 0.00064 0.00051 -2.41094 D17 -0.26277 -0.00029 0.00000 -0.00421 -0.00404 -0.26680 D18 1.75877 -0.00055 0.00000 0.00370 0.00383 1.76261 D19 1.84364 -0.00198 0.00000 -0.01023 -0.01051 1.83312 D20 -2.29086 0.00000 0.00000 -0.01508 -0.01506 -2.30593 D21 -0.26933 -0.00027 0.00000 -0.00717 -0.00719 -0.27652 D22 -1.59940 -0.00061 0.00000 0.01833 0.01884 -1.58055 D23 0.60040 -0.00082 0.00000 0.00925 0.00886 0.60926 D24 2.66982 -0.00054 0.00000 0.01568 0.01566 2.68548 D25 1.06613 0.00069 0.00000 0.00830 0.00701 1.07314 D26 -0.95847 0.00031 0.00000 0.00066 0.00062 -0.95785 D27 3.08589 0.00150 0.00000 0.01694 0.01523 3.10112 D28 1.06130 0.00112 0.00000 0.00930 0.00884 1.07014 D29 -1.07669 0.00068 0.00000 0.01472 0.01410 -1.06259 D30 -3.10128 0.00030 0.00000 0.00708 0.00771 -3.09357 D31 -0.55882 -0.00043 0.00000 -0.11781 -0.11664 -0.67546 D32 2.80271 0.00026 0.00000 -0.06184 -0.06064 2.74207 D33 1.30492 -0.00063 0.00000 -0.06661 -0.06660 1.23832 D34 -1.61674 0.00006 0.00000 -0.01065 -0.01060 -1.62733 D35 1.75884 -0.00173 0.00000 -0.07108 -0.07179 1.68705 D36 -1.16281 -0.00105 0.00000 -0.01512 -0.01579 -1.17860 D37 3.05910 0.00008 0.00000 0.01005 0.00837 3.06746 D38 0.13744 0.00077 0.00000 0.06601 0.06437 0.20181 D39 3.08598 0.00091 0.00000 -0.02174 -0.02143 3.06455 D40 0.92986 0.00156 0.00000 -0.02884 -0.02808 0.90179 D41 -1.07414 0.00042 0.00000 -0.02867 -0.02865 -1.10279 D42 -0.22368 0.00090 0.00000 -0.08826 -0.08801 -0.31169 D43 -2.37979 0.00155 0.00000 -0.09536 -0.09466 -2.47446 D44 1.89939 0.00041 0.00000 -0.09519 -0.09524 1.80415 D45 -2.94410 -0.00071 0.00000 0.04963 0.04944 -2.89466 D46 0.35157 0.00104 0.00000 0.08229 0.08234 0.43391 D47 0.02125 -0.00041 0.00000 -0.01834 -0.01792 0.00333 D48 -2.96626 0.00133 0.00000 0.01433 0.01497 -2.95129 D49 -1.15198 0.00188 0.00000 -0.02884 -0.02863 -1.18061 D50 1.03417 0.00210 0.00000 -0.03759 -0.03832 0.99585 D51 3.06873 0.00192 0.00000 -0.03450 -0.03441 3.03432 D52 1.06737 0.00097 0.00000 0.02056 0.02035 1.08772 D53 -0.22969 -0.00077 0.00000 0.00876 0.00712 -0.22257 D54 1.62817 -0.00185 0.00000 0.01089 0.00990 1.63807 D55 2.35123 -0.00027 0.00000 0.11492 0.10940 2.46062 D56 -0.37493 0.00023 0.00000 0.00592 0.00551 -0.36943 D57 -1.43840 0.00099 0.00000 -0.05712 -0.05727 -1.49566 D58 1.35291 -0.00085 0.00000 0.11670 0.11533 1.46823 D59 -1.88745 0.00157 0.00000 -0.00724 -0.00580 -1.89325 D60 -0.44120 0.00247 0.00000 -0.01615 -0.01435 -0.45555 D61 2.60163 0.00489 0.00000 -0.14008 -0.13548 2.46615 D62 -2.94951 0.00004 0.00000 0.14665 0.14357 -2.80594 D63 0.09332 0.00246 0.00000 0.02271 0.02244 0.11577 D64 1.95388 0.00104 0.00000 -0.00192 -0.00206 1.95181 D65 -2.73487 -0.00148 0.00000 0.10555 0.10734 -2.62753 D66 -0.09032 -0.00162 0.00000 -0.04994 -0.05002 -0.14034 D67 1.61423 -0.00233 0.00000 -0.03884 -0.03901 1.57522 D68 -0.05735 -0.00214 0.00000 0.01322 0.01332 -0.04402 D69 -1.60523 -0.00078 0.00000 -0.13935 -0.14079 -1.74602 D70 3.00638 -0.00059 0.00000 -0.08729 -0.08846 2.91792 D71 0.05121 -0.00127 0.00000 0.02791 0.02767 0.07888 D72 2.97896 -0.00222 0.00000 -0.02902 -0.02993 2.94903 D73 -2.93955 0.00069 0.00000 0.06207 0.06254 -2.87701 D74 -0.01180 -0.00026 0.00000 0.00514 0.00494 -0.00686 D75 -1.56099 0.00076 0.00000 -0.02427 -0.02458 -1.58557 D76 2.66067 -0.00147 0.00000 -0.04112 -0.04109 2.61958 D77 0.49755 0.00149 0.00000 -0.00423 -0.00466 0.49289 D78 -0.00033 0.00098 0.00000 -0.04385 -0.04437 -0.04470 D79 -2.06185 -0.00125 0.00000 -0.06070 -0.06088 -2.12273 D80 2.05822 0.00171 0.00000 -0.02382 -0.02446 2.03376 D81 0.05487 0.00043 0.00000 0.05832 0.05915 0.11402 D82 2.10993 0.00251 0.00000 0.07236 0.07234 2.18228 D83 -2.00022 -0.00114 0.00000 0.04521 0.04528 -1.95494 D84 -1.47098 -0.00111 0.00000 -0.05621 -0.05649 -1.52746 D85 0.56167 0.00112 0.00000 -0.04101 -0.04187 0.51981 D86 2.69515 -0.00032 0.00000 -0.04219 -0.04293 2.65222 Item Value Threshold Converged? Maximum Force 0.013864 0.000450 NO RMS Force 0.002244 0.000300 NO Maximum Displacement 0.166137 0.001800 NO RMS Displacement 0.037276 0.001200 NO Predicted change in Energy=-1.923648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655143 -0.272443 1.568017 2 6 0 0.858123 -1.305916 0.468575 3 6 0 1.585008 1.236745 -0.255720 4 6 0 0.888079 1.182429 1.078547 5 1 0 -0.345016 -0.377078 2.005371 6 1 0 1.367383 -0.511741 2.370073 7 1 0 -0.060509 1.736578 1.014915 8 1 0 1.499134 1.722563 1.818521 9 6 0 -0.779201 -0.893167 -0.701225 10 1 0 -0.646188 -1.803646 -1.257509 11 6 0 -0.759750 0.395764 -1.199894 12 1 0 -0.288332 0.832179 -2.059009 13 1 0 1.710145 2.228814 -0.687748 14 1 0 0.545983 -2.316712 0.731562 15 6 0 2.273354 0.172653 -0.777213 16 1 0 2.946120 0.321859 -1.620199 17 6 0 1.946317 -1.147075 -0.378288 18 1 0 2.364625 -1.991157 -0.920996 19 8 0 -1.712266 1.174465 -0.581993 20 8 0 -1.888178 -0.988988 0.168597 21 6 0 -2.420159 0.318286 0.325222 22 1 0 -3.487397 0.322982 0.065866 23 1 0 -2.257714 0.669168 1.352741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522511 0.000000 3 C 2.543288 2.741914 0.000000 4 C 1.552577 2.562191 1.506296 0.000000 5 H 1.096607 2.161487 3.382596 2.193534 0.000000 6 H 1.099019 2.122677 3.162176 2.183572 1.755976 7 H 2.203236 3.224770 2.138241 1.100432 2.351487 8 H 2.180624 3.377119 2.132105 1.101224 2.800767 9 C 2.755377 2.054172 3.213173 3.202422 2.789360 10 H 3.467224 2.343086 3.902024 4.089960 3.573819 11 C 3.179585 2.880455 2.663945 2.919842 3.323103 12 H 3.907129 3.503497 2.631525 3.369106 4.240838 13 H 3.529560 3.815409 1.089270 2.211450 4.274021 14 H 2.211472 1.090092 3.831626 3.532905 2.485689 15 C 2.883890 2.396045 1.370426 2.526356 3.860161 16 H 3.970704 3.372293 2.133411 3.501334 4.946196 17 C 2.494036 1.388011 2.414159 2.944287 3.394840 18 H 3.474406 2.161021 3.386701 4.031130 4.302445 19 O 3.510088 3.723289 3.313963 3.085328 3.312267 20 O 2.990033 2.780755 4.146921 3.640146 2.475787 21 C 3.369122 3.661382 4.149990 3.501240 2.759103 22 H 4.446530 4.658221 5.164075 4.572632 3.758499 23 H 3.068829 3.793566 4.204260 3.199161 2.275735 6 7 8 9 10 6 H 0.000000 7 H 2.988355 0.000000 8 H 2.305142 1.754556 0.000000 9 C 3.766455 3.221368 4.287420 0.000000 10 H 4.345439 4.247365 5.147671 1.075228 0.000000 11 C 4.253579 2.681809 3.996722 1.382169 2.203093 12 H 4.915718 3.212297 4.361543 2.249744 2.778136 13 H 4.120485 2.505309 2.565580 3.992967 4.705068 14 H 2.572419 4.108197 4.290188 2.415672 2.375060 15 C 3.345832 3.332342 3.120812 3.234166 3.558112 16 H 4.371450 4.240881 3.985038 4.024775 4.189748 17 C 2.879637 3.779394 3.641533 2.756302 2.815172 18 H 3.743569 4.850262 4.695290 3.337293 3.035358 19 O 4.587180 2.365246 4.046724 2.271547 3.234499 20 O 3.958907 3.389002 4.642051 1.412658 2.059121 21 C 4.383587 2.838164 4.422985 2.283409 3.186629 22 H 5.438292 3.826553 5.467734 3.066231 3.787655 23 H 3.945990 2.466008 3.929440 2.974167 3.940206 11 12 13 14 15 11 C 0.000000 12 H 1.072741 0.000000 13 H 3.118132 2.797294 0.000000 14 H 3.576729 4.289392 4.902196 0.000000 15 C 3.070531 2.939423 2.133778 3.384841 0.000000 16 H 3.730361 3.303734 2.456334 4.272411 1.088808 17 C 3.221520 3.425773 3.398260 2.135592 1.416960 18 H 3.941687 4.037881 4.276787 2.478789 2.170502 19 O 1.376758 2.079983 3.582700 4.360440 4.114232 20 O 2.250257 3.292171 4.902602 2.829297 4.422930 21 C 2.255868 3.239342 4.662149 3.988273 4.823446 22 H 3.007907 3.874067 5.587000 4.866137 5.824056 23 H 2.972304 3.942725 4.726520 4.142712 5.031282 16 17 18 19 20 16 H 0.000000 17 C 2.167883 0.000000 18 H 2.485370 1.087193 0.000000 19 O 4.848233 4.337773 5.172729 0.000000 20 O 5.318697 3.876522 4.503097 2.296706 0.000000 21 C 5.708031 4.659219 5.457174 1.434292 1.420036 22 H 6.650786 5.646555 6.369874 2.072639 2.071067 23 H 6.003239 4.895822 5.797692 2.072687 2.070806 21 22 23 21 C 0.000000 22 H 1.098310 0.000000 23 H 1.097862 1.813287 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686968 0.372600 1.530822 2 6 0 -0.916830 1.306929 0.350893 3 6 0 -1.529485 -1.312968 -0.177201 4 6 0 -0.853686 -1.124742 1.155763 5 1 0 0.302013 0.552975 1.968918 6 1 0 -1.419286 0.644385 2.303924 7 1 0 0.117484 -1.642126 1.146136 8 1 0 -1.452292 -1.629954 1.929795 9 6 0 0.751822 0.872016 -0.765386 10 1 0 0.589439 1.729526 -1.393418 11 6 0 0.791755 -0.451863 -1.160535 12 1 0 0.350325 -0.973850 -1.987240 13 1 0 -1.608154 -2.340328 -0.530546 14 1 0 -0.649780 2.347431 0.536204 15 6 0 -2.253426 -0.322883 -0.788517 16 1 0 -2.907945 -0.565934 -1.624002 17 6 0 -1.985946 1.036647 -0.492026 18 1 0 -2.430841 1.817192 -1.104241 19 8 0 1.766669 -1.139081 -0.472976 20 8 0 1.843957 1.082203 0.105628 21 6 0 2.426586 -0.185348 0.370882 22 1 0 3.496580 -0.165926 0.123858 23 1 0 2.264523 -0.460708 1.421222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9412939 1.0080572 0.9381879 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 651.2654222230 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= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.021414 0.001754 -0.009599 Ang= 2.70 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=164758057. 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) = -500.485428208 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0092 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 -0.001440806 0.000380964 0.001832923 2 6 0.003465372 -0.003336516 0.007327922 3 6 -0.002190402 0.004301905 -0.000335897 4 6 -0.001077824 0.001235149 0.001428818 5 1 0.001862609 -0.001296067 0.000134695 6 1 -0.000389601 0.000202617 -0.000783834 7 1 0.002452177 0.000193593 0.000945717 8 1 -0.000784771 -0.000192370 -0.000305794 9 6 -0.011121079 -0.001436680 0.000884134 10 1 0.000801301 -0.000196475 -0.005395875 11 6 0.001955958 0.004349948 -0.000385802 12 1 -0.000088108 -0.001357110 -0.001682468 13 1 0.001200807 -0.000181223 0.000008787 14 1 0.001230532 -0.000052882 0.001183997 15 6 0.000899870 -0.004797337 -0.000809570 16 1 0.000119783 0.000361542 0.000024753 17 6 0.004687745 0.002532862 -0.002817364 18 1 -0.000427645 -0.000368986 -0.000232466 19 8 -0.001175680 -0.000937093 0.000145774 20 8 -0.001102454 0.001007025 0.000381000 21 6 0.003153375 -0.001852251 -0.002606819 22 1 -0.000229542 0.000398523 0.001543701 23 1 -0.001801616 0.001040860 -0.000486334 ------------------------------------------------------------------- Cartesian Forces: Max 0.011121079 RMS 0.002425217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480184 RMS 0.000894582 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 --- -0.01562 0.00033 0.00162 0.00219 0.00423 Eigenvalues --- 0.00602 0.00853 0.01018 0.01070 0.01338 Eigenvalues --- 0.01490 0.01784 0.01924 0.02051 0.02106 Eigenvalues --- 0.02439 0.02807 0.03134 0.03456 0.03879 Eigenvalues --- 0.04241 0.04584 0.04994 0.05795 0.05918 Eigenvalues --- 0.06187 0.06310 0.06537 0.06954 0.07768 Eigenvalues --- 0.09717 0.10347 0.10621 0.10919 0.12171 Eigenvalues --- 0.12687 0.14415 0.15153 0.17592 0.18453 Eigenvalues --- 0.20341 0.22365 0.23584 0.25395 0.27060 Eigenvalues --- 0.27934 0.28553 0.29010 0.30106 0.30763 Eigenvalues --- 0.31247 0.31622 0.32267 0.33196 0.34517 Eigenvalues --- 0.34674 0.35270 0.35922 0.36240 0.41246 Eigenvalues --- 0.45964 0.52344 0.53638 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D55 1 0.53040 0.27932 -0.21839 -0.21026 -0.18469 D69 A31 D31 D42 D58 1 0.17946 0.17699 0.16308 0.15311 -0.15300 RFO step: Lambda0=7.247676929D-04 Lambda=-2.80051642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03306434 RMS(Int)= 0.00182675 Iteration 2 RMS(Cart)= 0.00134170 RMS(Int)= 0.00102951 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00102950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87713 0.00119 0.00000 0.00398 0.00350 2.88062 R2 2.93394 0.00146 0.00000 0.00574 0.00542 2.93936 R3 2.07229 -0.00088 0.00000 -0.00348 -0.00341 2.06887 R4 2.07684 -0.00087 0.00000 -0.00288 -0.00288 2.07397 R5 3.88182 0.00405 0.00000 0.03824 0.03872 3.92054 R6 4.42779 0.00287 0.00000 0.09348 0.09326 4.52105 R7 2.05998 -0.00047 0.00000 0.00055 0.00070 2.06067 R8 2.62296 0.00448 0.00000 0.01931 0.01950 2.64246 R9 2.84649 0.00168 0.00000 0.00640 0.00633 2.85282 R10 2.05842 -0.00003 0.00000 -0.00064 -0.00064 2.05778 R11 2.58973 0.00398 0.00000 0.01761 0.01775 2.60748 R12 2.07951 -0.00105 0.00000 -0.00784 -0.00838 2.07113 R13 2.08101 -0.00074 0.00000 -0.00211 -0.00211 2.07890 R14 4.30052 0.00122 0.00000 0.06850 0.06854 4.36905 R15 4.46967 0.00206 0.00000 0.09249 0.09190 4.56157 R16 2.03189 0.00144 0.00000 0.00984 0.01000 2.04189 R17 2.61192 0.00230 0.00000 0.02037 0.02119 2.63311 R18 2.66954 -0.00040 0.00000 -0.00295 -0.00286 2.66668 R19 4.48821 0.00267 0.00000 0.19320 0.19324 4.68146 R20 2.02719 0.00076 0.00000 0.00094 0.00094 2.02813 R21 2.60170 -0.00087 0.00000 -0.00297 -0.00227 2.59943 R22 2.05755 0.00010 0.00000 0.00055 0.00055 2.05810 R23 2.67767 -0.00125 0.00000 -0.01870 -0.01837 2.65930 R24 2.05450 0.00024 0.00000 0.00066 0.00066 2.05516 R25 2.71042 -0.00028 0.00000 -0.00365 -0.00418 2.70624 R26 2.68348 -0.00097 0.00000 -0.00419 -0.00455 2.67892 R27 2.07551 -0.00014 0.00000 -0.00047 -0.00047 2.07504 R28 2.07466 -0.00018 0.00000 0.00096 0.00130 2.07596 A1 1.96971 0.00019 0.00000 -0.00196 -0.00204 1.96767 A2 1.92285 -0.00007 0.00000 -0.00398 -0.00447 1.91838 A3 1.86795 -0.00014 0.00000 -0.00306 -0.00294 1.86501 A4 1.93049 0.00004 0.00000 0.01493 0.01524 1.94573 A5 1.91440 -0.00004 0.00000 -0.00586 -0.00590 1.90849 A6 1.85379 0.00000 0.00000 -0.00071 -0.00058 1.85321 A7 1.74018 -0.00065 0.00000 -0.00427 -0.00411 1.73607 A8 2.20256 -0.00044 0.00000 -0.00902 -0.00910 2.19346 A9 2.00097 0.00021 0.00000 -0.00898 -0.00934 1.99163 A10 2.05718 -0.00006 0.00000 -0.00132 -0.00155 2.05563 A11 1.66641 -0.00036 0.00000 0.04172 0.04189 1.70830 A12 1.82808 0.00056 0.00000 -0.01362 -0.01388 1.81420 A13 1.64906 -0.00001 0.00000 -0.01765 -0.01791 1.63115 A14 2.06894 0.00009 0.00000 -0.00295 -0.00269 2.06625 A15 2.02341 0.00091 0.00000 0.00286 0.00229 2.02570 A16 2.14298 -0.00046 0.00000 -0.00792 -0.00895 2.13403 A17 2.09272 -0.00050 0.00000 -0.00844 -0.00876 2.08396 A18 1.96326 0.00016 0.00000 -0.00445 -0.00472 1.95854 A19 1.93990 -0.00003 0.00000 0.01348 0.01222 1.95212 A20 1.90819 -0.00015 0.00000 -0.00131 -0.00097 1.90721 A21 1.90652 0.00006 0.00000 -0.00722 -0.00609 1.90044 A22 1.89736 0.00000 0.00000 0.00314 0.00318 1.90054 A23 1.84438 -0.00006 0.00000 -0.00373 -0.00366 1.84072 A24 2.22473 -0.00021 0.00000 -0.06693 -0.06705 2.15768 A25 2.11922 0.00042 0.00000 -0.04350 -0.04394 2.07528 A26 1.96235 -0.00038 0.00000 -0.01551 -0.01587 1.94647 A27 1.83532 0.00023 0.00000 0.01524 0.01457 1.84989 A28 2.21587 -0.00108 0.00000 -0.04505 -0.04543 2.17044 A29 1.93717 0.00171 0.00000 0.02476 0.02441 1.96158 A30 1.87177 0.00028 0.00000 0.00165 0.00257 1.87434 A31 1.38140 -0.00002 0.00000 -0.03522 -0.03498 1.34642 A32 2.31109 -0.00123 0.00000 -0.03258 -0.03860 2.27249 A33 1.93456 -0.00065 0.00000 -0.00623 -0.00890 1.92566 A34 2.01902 0.00186 0.00000 0.00324 -0.00562 2.01341 A35 2.09275 -0.00066 0.00000 -0.00535 -0.00522 2.08753 A36 2.09454 0.00053 0.00000 -0.00324 -0.00350 2.09104 A37 2.08084 0.00014 0.00000 0.00743 0.00750 2.08834 A38 2.04801 -0.00020 0.00000 -0.00437 -0.00458 2.04343 A39 2.11457 -0.00023 0.00000 -0.00506 -0.00496 2.10961 A40 2.08722 0.00039 0.00000 0.00896 0.00906 2.09627 A41 1.52506 0.00021 0.00000 -0.01727 -0.01700 1.50807 A42 1.63032 -0.00011 0.00000 -0.04983 -0.05007 1.58025 A43 1.86264 -0.00017 0.00000 0.00230 0.00290 1.86554 A44 1.87503 -0.00072 0.00000 -0.00349 -0.00413 1.87090 A45 1.87012 0.00125 0.00000 0.00470 0.00381 1.87393 A46 1.90463 0.00029 0.00000 0.00351 0.00364 1.90827 A47 1.90517 -0.00025 0.00000 0.00012 0.00023 1.90541 A48 1.91975 -0.00014 0.00000 0.00204 0.00200 1.92175 A49 1.91987 -0.00009 0.00000 0.01095 0.01139 1.93125 A50 1.94274 -0.00097 0.00000 -0.02039 -0.02031 1.92243 A51 1.81917 0.00031 0.00000 0.01544 0.01455 1.83372 D1 -1.21815 -0.00041 0.00000 0.01975 0.02005 -1.19809 D2 -1.34532 0.00036 0.00000 0.03931 0.03945 -1.30588 D3 -2.97505 0.00027 0.00000 -0.02295 -0.02273 -2.99778 D4 0.74509 -0.00018 0.00000 0.00011 0.00021 0.74530 D5 0.94919 -0.00026 0.00000 0.03483 0.03511 0.98429 D6 0.82201 0.00050 0.00000 0.05439 0.05450 0.87651 D7 -0.80772 0.00041 0.00000 -0.00788 -0.00768 -0.81540 D8 2.91242 -0.00003 0.00000 0.01519 0.01526 2.92768 D9 2.95741 -0.00038 0.00000 0.03029 0.03056 2.98797 D10 2.83023 0.00039 0.00000 0.04985 0.04995 2.88019 D11 1.20051 0.00030 0.00000 -0.01242 -0.01223 1.18828 D12 -1.36254 -0.00015 0.00000 0.01065 0.01072 -1.35183 D13 -0.24781 -0.00006 0.00000 0.03738 0.03743 -0.21037 D14 1.89633 0.00011 0.00000 0.03473 0.03510 1.93143 D15 -2.35745 -0.00007 0.00000 0.03724 0.03718 -2.32027 D16 -2.41094 -0.00015 0.00000 0.03268 0.03315 -2.37778 D17 -0.26680 0.00003 0.00000 0.03003 0.03082 -0.23599 D18 1.76261 -0.00015 0.00000 0.03254 0.03290 1.79550 D19 1.83312 -0.00015 0.00000 0.02825 0.02844 1.86156 D20 -2.30593 0.00003 0.00000 0.02560 0.02610 -2.27983 D21 -0.27652 -0.00015 0.00000 0.02811 0.02818 -0.24834 D22 -1.58055 -0.00031 0.00000 -0.03164 -0.03083 -1.61139 D23 0.60926 -0.00008 0.00000 -0.02631 -0.02572 0.58354 D24 2.68548 -0.00010 0.00000 -0.02567 -0.02485 2.66062 D25 1.07314 0.00054 0.00000 0.01090 0.01136 1.08450 D26 -0.95785 0.00027 0.00000 0.00772 0.00783 -0.95001 D27 3.10112 0.00055 0.00000 0.01073 0.01111 3.11223 D28 1.07014 0.00027 0.00000 0.00755 0.00758 1.07771 D29 -1.06259 0.00067 0.00000 0.01917 0.01973 -1.04286 D30 -3.09357 0.00039 0.00000 0.01599 0.01620 -3.07737 D31 -0.67546 0.00030 0.00000 -0.01647 -0.01661 -0.69208 D32 2.74207 0.00039 0.00000 -0.01604 -0.01613 2.72594 D33 1.23832 -0.00016 0.00000 -0.03125 -0.03132 1.20700 D34 -1.62733 -0.00007 0.00000 -0.03082 -0.03083 -1.65817 D35 1.68705 -0.00032 0.00000 -0.04376 -0.04380 1.64325 D36 -1.17860 -0.00023 0.00000 -0.04333 -0.04331 -1.22191 D37 3.06746 -0.00020 0.00000 0.00948 0.00951 3.07697 D38 0.20181 -0.00011 0.00000 0.00991 0.01000 0.21181 D39 3.06455 0.00051 0.00000 -0.00021 -0.00038 3.06417 D40 0.90179 0.00039 0.00000 -0.00916 -0.00836 0.89343 D41 -1.10279 0.00043 0.00000 -0.00258 -0.00248 -1.10528 D42 -0.31169 0.00021 0.00000 -0.06597 -0.06611 -0.37780 D43 -2.47446 0.00009 0.00000 -0.07493 -0.07408 -2.54854 D44 1.80415 0.00013 0.00000 -0.06834 -0.06821 1.73594 D45 -2.89466 -0.00008 0.00000 0.04835 0.04827 -2.84639 D46 0.43391 -0.00014 0.00000 0.05468 0.05477 0.48868 D47 0.00333 -0.00021 0.00000 -0.01847 -0.01815 -0.01482 D48 -2.95129 -0.00028 0.00000 -0.01214 -0.01165 -2.96294 D49 -1.18061 0.00009 0.00000 -0.05923 -0.05891 -1.23952 D50 0.99585 0.00032 0.00000 -0.06072 -0.06085 0.93500 D51 3.03432 0.00032 0.00000 -0.06259 -0.06204 2.97227 D52 1.08772 0.00040 0.00000 0.05215 0.05226 1.13998 D53 -0.22257 -0.00026 0.00000 0.04037 0.03781 -0.18476 D54 1.63807 -0.00041 0.00000 0.04333 0.04270 1.68077 D55 2.46062 -0.00161 0.00000 -0.02047 -0.02157 2.43905 D56 -0.36943 -0.00011 0.00000 0.00614 0.00597 -0.36345 D57 -1.49566 -0.00006 0.00000 -0.03873 -0.03911 -1.53477 D58 1.46823 -0.00029 0.00000 0.15938 0.15742 1.62565 D59 -1.89325 -0.00019 0.00000 -0.04792 -0.04723 -1.94048 D60 -0.45555 0.00200 0.00000 0.16214 0.16049 -0.29506 D61 2.46615 0.00211 0.00000 -0.04517 -0.04416 2.42199 D62 -2.80594 -0.00005 0.00000 0.17046 0.16798 -2.63796 D63 0.11577 0.00006 0.00000 -0.03684 -0.03668 0.07909 D64 1.95181 -0.00016 0.00000 -0.01644 -0.01690 1.93491 D65 -2.62753 -0.00040 0.00000 0.03246 0.03237 -2.59517 D66 -0.14034 0.00003 0.00000 -0.00714 -0.00730 -0.14765 D67 1.57522 -0.00009 0.00000 0.00801 0.00756 1.58278 D68 -0.04402 -0.00004 0.00000 0.06530 0.06517 0.02115 D69 -1.74602 -0.00037 0.00000 -0.16612 -0.16838 -1.91440 D70 2.91792 -0.00032 0.00000 -0.10883 -0.11076 2.80716 D71 0.07888 -0.00022 0.00000 -0.01093 -0.01097 0.06791 D72 2.94903 -0.00041 0.00000 -0.01362 -0.01373 2.93530 D73 -2.87701 -0.00020 0.00000 -0.00328 -0.00311 -2.88012 D74 -0.00686 -0.00039 0.00000 -0.00597 -0.00587 -0.01273 D75 -1.58557 -0.00014 0.00000 -0.03471 -0.03529 -1.62086 D76 2.61958 -0.00084 0.00000 -0.04172 -0.04187 2.57772 D77 0.49289 0.00033 0.00000 -0.01893 -0.01936 0.47353 D78 -0.04470 0.00004 0.00000 -0.06754 -0.06805 -0.11275 D79 -2.12273 -0.00066 0.00000 -0.07455 -0.07463 -2.19736 D80 2.03376 0.00051 0.00000 -0.05176 -0.05213 1.98164 D81 0.11402 0.00000 0.00000 0.04634 0.04649 0.16052 D82 2.18228 0.00100 0.00000 0.05439 0.05420 2.23648 D83 -1.95494 -0.00038 0.00000 0.03745 0.03760 -1.91734 D84 -1.52746 -0.00062 0.00000 -0.04576 -0.04539 -1.57286 D85 0.51981 0.00070 0.00000 -0.03366 -0.03394 0.48587 D86 2.65222 -0.00020 0.00000 -0.03730 -0.03738 2.61483 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.154430 0.001800 NO RMS Displacement 0.033454 0.001200 NO Predicted change in Energy=-1.395823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658897 -0.290487 1.590752 2 6 0 0.869726 -1.320928 0.487385 3 6 0 1.517696 1.223526 -0.265143 4 6 0 0.872807 1.169510 1.098759 5 1 0 -0.331268 -0.421468 2.039088 6 1 0 1.385188 -0.517812 2.381525 7 1 0 -0.067474 1.731829 1.069127 8 1 0 1.512124 1.704606 1.816519 9 6 0 -0.774616 -0.889090 -0.701679 10 1 0 -0.648490 -1.776910 -1.304502 11 6 0 -0.719697 0.412103 -1.197057 12 1 0 -0.325599 0.784766 -2.123149 13 1 0 1.628424 2.214322 -0.703126 14 1 0 0.589205 -2.336879 0.767131 15 6 0 2.249467 0.171305 -0.776260 16 1 0 2.917921 0.340137 -1.619350 17 6 0 1.960744 -1.144495 -0.369283 18 1 0 2.393985 -1.987807 -0.902087 19 8 0 -1.701475 1.184574 -0.621246 20 8 0 -1.899643 -0.970470 0.146273 21 6 0 -2.400059 0.346229 0.306123 22 1 0 -3.474526 0.371629 0.081137 23 1 0 -2.218633 0.708370 1.327276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524361 0.000000 3 C 2.544428 2.731375 0.000000 4 C 1.555443 2.564385 1.509645 0.000000 5 H 1.094801 2.158517 3.381442 2.205725 0.000000 6 H 1.097496 2.120958 3.170910 2.180614 1.752932 7 H 2.211214 3.245935 2.133404 1.095997 2.376363 8 H 2.181596 3.366471 2.136536 1.100106 2.822733 9 C 2.769209 2.074660 3.147762 3.192712 2.815498 10 H 3.507308 2.392438 3.843858 4.095290 3.621802 11 C 3.188421 2.892578 2.555934 2.894910 3.364275 12 H 3.989795 3.560568 2.653759 3.459032 4.333503 13 H 3.532127 3.806696 1.088929 2.215712 4.278729 14 H 2.207018 1.090461 3.821540 3.533436 2.476680 15 C 2.888929 2.393166 1.379819 2.531265 3.864940 16 H 3.975629 3.375288 2.138897 3.501209 4.951912 17 C 2.503172 1.398331 2.411361 2.948453 3.402402 18 H 3.479320 2.167654 3.389135 4.035593 4.304757 19 O 3.555291 3.757350 3.239042 3.096058 3.396205 20 O 3.015796 2.812221 4.081800 3.629494 2.518720 21 C 3.378297 3.674746 4.055219 3.466658 2.805783 22 H 4.450002 4.679991 5.076211 4.535578 3.787168 23 H 3.057338 3.789648 4.094062 3.133987 2.312003 6 7 8 9 10 6 H 0.000000 7 H 2.982198 0.000000 8 H 2.296625 1.747702 0.000000 9 C 3.782690 3.241145 4.277588 0.000000 10 H 4.394084 4.275856 5.150726 1.080522 0.000000 11 C 4.254590 2.702344 3.966513 1.393384 2.192804 12 H 4.991553 3.339788 4.443457 2.241426 2.708620 13 H 4.127807 2.499950 2.573314 3.925018 4.634212 14 H 2.559074 4.132410 4.276283 2.472549 2.477321 15 C 3.345664 3.347970 3.101159 3.205476 3.531677 16 H 4.369479 4.251740 3.955152 3.998493 4.159363 17 C 2.879399 3.802096 3.618890 2.767293 2.843007 18 H 3.736397 4.876490 4.669305 3.359668 3.076211 19 O 4.630577 2.413879 4.066983 2.272801 3.216520 20 O 3.998921 3.392776 4.646064 1.411145 2.078576 21 C 4.402495 2.818336 4.408135 2.276783 3.189016 22 H 5.449744 3.799246 5.445645 3.080865 3.810865 23 H 3.949999 2.396163 3.892350 2.958670 3.945659 11 12 13 14 15 11 C 0.000000 12 H 1.073238 0.000000 13 H 3.000939 2.806831 0.000000 14 H 3.623280 4.351466 4.894390 0.000000 15 C 3.008487 2.970087 2.136577 3.380756 0.000000 16 H 3.662755 3.312391 2.452516 4.276052 1.089098 17 C 3.208267 3.467775 3.391686 2.143440 1.407239 18 H 3.942283 4.071154 4.275927 2.483016 2.167598 19 O 1.375557 2.075716 3.486447 4.424414 4.081751 20 O 2.260158 3.272422 4.828213 2.906356 4.401118 21 C 2.255549 3.224447 4.553793 4.043178 4.777054 22 H 3.037186 3.865915 5.481850 4.931583 5.791317 23 H 2.950736 3.936350 4.603290 4.179864 4.967618 16 17 18 19 20 16 H 0.000000 17 C 2.164021 0.000000 18 H 2.491645 1.087544 0.000000 19 O 4.800844 4.347402 5.188031 0.000000 20 O 5.295662 3.898548 4.535336 2.296208 0.000000 21 C 5.655828 4.657793 5.467207 1.432080 1.417626 22 H 6.614833 5.660713 6.401022 2.073145 2.070200 23 H 5.933160 4.876333 5.789273 2.071463 2.077265 21 22 23 21 C 0.000000 22 H 1.098063 0.000000 23 H 1.098552 1.800978 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718503 0.467053 1.522084 2 6 0 -0.961900 1.323487 0.284766 3 6 0 -1.433884 -1.335377 -0.125213 4 6 0 -0.830170 -1.056652 1.230099 5 1 0 0.249543 0.720251 1.966346 6 1 0 -1.478140 0.752310 2.261054 7 1 0 0.142962 -1.556709 1.294638 8 1 0 -1.454798 -1.529581 2.002375 9 6 0 0.736831 0.840764 -0.804043 10 1 0 0.573220 1.629173 -1.524577 11 6 0 0.774257 -0.516239 -1.118150 12 1 0 0.428413 -1.034920 -1.991764 13 1 0 -1.472520 -2.381270 -0.425846 14 1 0 -0.751140 2.383711 0.428334 15 6 0 -2.214239 -0.410644 -0.788399 16 1 0 -2.848425 -0.734065 -1.612620 17 6 0 -2.016897 0.963772 -0.559578 18 1 0 -2.486118 1.698046 -1.210289 19 8 0 1.785358 -1.139681 -0.424499 20 8 0 1.831765 1.107483 0.045258 21 6 0 2.406719 -0.140952 0.392389 22 1 0 3.486379 -0.127938 0.192619 23 1 0 2.220363 -0.372696 1.449926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282883 1.0138878 0.9468148 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 651.4512087345 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.028673 0.003060 -0.009336 Ang= 3.47 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=164758057. 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) = -500.487133148 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546131 0.000234953 -0.000476626 2 6 -0.000220797 -0.000856121 0.002225247 3 6 -0.005039192 0.001341999 -0.001274913 4 6 0.000711093 -0.000324486 0.000473152 5 1 0.000188745 -0.000113609 0.000110956 6 1 -0.000012340 0.000031885 0.000236427 7 1 -0.000371536 0.000495077 0.001004359 8 1 0.000034306 -0.000111298 -0.000058859 9 6 -0.001942799 -0.003094823 0.001813618 10 1 -0.000732641 0.000498332 -0.000923507 11 6 0.004462454 0.002402219 0.001229729 12 1 0.000654374 -0.000508739 -0.001712736 13 1 0.000429168 0.000045486 0.000179091 14 1 0.000276909 0.000053073 -0.000291179 15 6 0.001251585 -0.002909329 -0.001083669 16 1 0.000127971 -0.000082025 0.000145738 17 6 0.000629768 0.001677732 -0.000740469 18 1 0.000088092 0.000026419 0.000091017 19 8 -0.001937481 0.000392907 0.000977306 20 8 0.000920186 0.000508353 -0.001300683 21 6 -0.000006036 0.000540767 -0.000551105 22 1 -0.000030658 -0.000042743 0.000094801 23 1 -0.000027301 -0.000206028 -0.000167697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005039192 RMS 0.001264566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822178 RMS 0.000615799 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01906 0.00047 0.00158 0.00216 0.00413 Eigenvalues --- 0.00583 0.00848 0.01000 0.01074 0.01360 Eigenvalues --- 0.01515 0.01784 0.01914 0.02043 0.02107 Eigenvalues --- 0.02433 0.02792 0.03133 0.03453 0.03881 Eigenvalues --- 0.04241 0.04577 0.04981 0.05787 0.05882 Eigenvalues --- 0.06175 0.06299 0.06535 0.06937 0.07752 Eigenvalues --- 0.08954 0.10330 0.10615 0.10818 0.12163 Eigenvalues --- 0.12641 0.14353 0.15082 0.17513 0.18341 Eigenvalues --- 0.20297 0.22293 0.23546 0.25354 0.27022 Eigenvalues --- 0.27884 0.28535 0.28964 0.30100 0.30746 Eigenvalues --- 0.31205 0.31592 0.32239 0.33186 0.34409 Eigenvalues --- 0.34630 0.35267 0.35920 0.36238 0.41232 Eigenvalues --- 0.45932 0.52256 0.53581 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D65 D69 1 -0.48555 -0.26917 0.23276 0.21308 -0.21060 D58 D42 A31 D43 D44 1 0.17544 -0.17297 -0.17235 -0.16532 -0.16430 RFO step: Lambda0=3.558184547D-04 Lambda=-1.37898809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.03097962 RMS(Int)= 0.00101009 Iteration 2 RMS(Cart)= 0.00114965 RMS(Int)= 0.00051455 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00051455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88062 -0.00021 0.00000 -0.00961 -0.00931 2.87131 R2 2.93936 -0.00013 0.00000 0.00210 0.00175 2.94111 R3 2.06887 0.00006 0.00000 0.00061 0.00073 2.06960 R4 2.07397 0.00016 0.00000 0.00138 0.00138 2.07534 R5 3.92054 -0.00108 0.00000 0.20992 0.20899 4.12953 R6 4.52105 0.00013 0.00000 0.09092 0.09097 4.61202 R7 2.06067 0.00004 0.00000 -0.00236 -0.00265 2.05802 R8 2.64246 0.00049 0.00000 -0.01325 -0.01297 2.62949 R9 2.85282 0.00047 0.00000 0.00246 0.00217 2.85498 R10 2.05778 0.00001 0.00000 0.00012 0.00012 2.05790 R11 2.60748 0.00282 0.00000 0.00234 0.00233 2.60981 R12 2.07113 -0.00033 0.00000 -0.00029 -0.00038 2.07075 R13 2.07890 -0.00007 0.00000 -0.00077 -0.00077 2.07813 R14 4.36905 0.00054 0.00000 0.10689 0.10745 4.47650 R15 4.56157 -0.00103 0.00000 0.02228 0.02214 4.58371 R16 2.04189 -0.00018 0.00000 -0.00268 -0.00275 2.03914 R17 2.63311 0.00205 0.00000 -0.01168 -0.01145 2.62167 R18 2.66668 -0.00153 0.00000 -0.02014 -0.02006 2.64662 R19 4.68146 0.00052 0.00000 0.07823 0.07885 4.76031 R20 2.02813 0.00154 0.00000 0.00278 0.00278 2.03090 R21 2.59943 0.00236 0.00000 0.01866 0.01866 2.61809 R22 2.05810 -0.00005 0.00000 -0.00063 -0.00063 2.05747 R23 2.65930 -0.00121 0.00000 0.00472 0.00500 2.66430 R24 2.05516 -0.00003 0.00000 0.00054 0.00054 2.05570 R25 2.70624 -0.00039 0.00000 -0.00719 -0.00737 2.69887 R26 2.67892 0.00006 0.00000 0.00889 0.00829 2.68722 R27 2.07504 0.00001 0.00000 0.00118 0.00118 2.07622 R28 2.07596 0.00026 0.00000 -0.00089 -0.00075 2.07521 A1 1.96767 0.00050 0.00000 0.00479 0.00474 1.97241 A2 1.91838 -0.00018 0.00000 0.00000 0.00020 1.91858 A3 1.86501 -0.00034 0.00000 0.00148 0.00151 1.86652 A4 1.94573 -0.00041 0.00000 -0.00136 -0.00175 1.94397 A5 1.90849 0.00013 0.00000 0.00043 0.00050 1.90899 A6 1.85321 0.00029 0.00000 -0.00587 -0.00573 1.84748 A7 1.73607 0.00033 0.00000 -0.03582 -0.03550 1.70057 A8 2.19346 0.00021 0.00000 -0.04428 -0.04468 2.14878 A9 1.99163 -0.00011 0.00000 0.01622 0.01534 2.00698 A10 2.05563 0.00030 0.00000 0.02377 0.02162 2.07725 A11 1.70830 0.00032 0.00000 -0.00632 -0.00595 1.70235 A12 1.81420 -0.00115 0.00000 -0.04872 -0.04848 1.76572 A13 1.63115 -0.00088 0.00000 -0.03947 -0.03897 1.59218 A14 2.06625 0.00014 0.00000 0.01528 0.01361 2.07986 A15 2.02570 0.00030 0.00000 -0.00282 -0.00268 2.02302 A16 2.13403 -0.00047 0.00000 -0.00593 -0.00689 2.12714 A17 2.08396 -0.00003 0.00000 -0.00100 -0.00085 2.08312 A18 1.95854 -0.00029 0.00000 0.00416 0.00361 1.96215 A19 1.95212 0.00088 0.00000 -0.00125 -0.00178 1.95035 A20 1.90721 -0.00021 0.00000 0.00194 0.00229 1.90951 A21 1.90044 -0.00085 0.00000 -0.00031 0.00041 1.90085 A22 1.90054 0.00090 0.00000 -0.00527 -0.00527 1.89528 A23 1.84072 -0.00041 0.00000 0.00032 0.00037 1.84109 A24 2.15768 -0.00068 0.00000 0.00820 0.00750 2.16518 A25 2.07528 -0.00113 0.00000 -0.03099 -0.03165 2.04364 A26 1.94647 -0.00132 0.00000 -0.03623 -0.03644 1.91003 A27 1.84989 0.00051 0.00000 -0.00696 -0.00683 1.84306 A28 2.17044 0.00020 0.00000 0.02822 0.02557 2.19601 A29 1.96158 -0.00046 0.00000 0.02822 0.02596 1.98754 A30 1.87434 0.00039 0.00000 0.02037 0.01971 1.89405 A31 1.34642 -0.00042 0.00000 0.05339 0.05353 1.39995 A32 2.27249 -0.00057 0.00000 -0.01424 -0.01533 2.25716 A33 1.92566 -0.00122 0.00000 -0.01183 -0.01191 1.91375 A34 2.01341 0.00139 0.00000 -0.00123 -0.00269 2.01072 A35 2.08753 0.00007 0.00000 0.00419 0.00417 2.09170 A36 2.09104 0.00008 0.00000 -0.00704 -0.00709 2.08395 A37 2.08834 -0.00011 0.00000 -0.00012 -0.00017 2.08817 A38 2.04343 -0.00015 0.00000 0.00945 0.00970 2.05313 A39 2.10961 0.00012 0.00000 -0.00281 -0.00301 2.10660 A40 2.09627 -0.00005 0.00000 -0.00352 -0.00367 2.09260 A41 1.50807 -0.00001 0.00000 0.00606 0.00582 1.51389 A42 1.58025 0.00011 0.00000 0.00570 0.00569 1.58594 A43 1.86554 -0.00004 0.00000 0.00026 0.00017 1.86571 A44 1.87090 0.00061 0.00000 -0.00439 -0.00433 1.86656 A45 1.87393 0.00030 0.00000 0.00327 0.00291 1.87684 A46 1.90827 0.00006 0.00000 0.00569 0.00562 1.91389 A47 1.90541 -0.00027 0.00000 0.00390 0.00436 1.90977 A48 1.92175 -0.00023 0.00000 -0.00439 -0.00419 1.91755 A49 1.93125 -0.00004 0.00000 -0.00817 -0.00850 1.92275 A50 1.92243 0.00018 0.00000 0.00002 0.00004 1.92247 A51 1.83372 0.00022 0.00000 -0.01289 -0.01285 1.82087 D1 -1.19809 0.00081 0.00000 0.00013 0.00059 -1.19750 D2 -1.30588 0.00061 0.00000 0.00744 0.00688 -1.29899 D3 -2.99778 0.00031 0.00000 0.02066 0.02120 -2.97658 D4 0.74530 -0.00024 0.00000 -0.07148 -0.07174 0.67355 D5 0.98429 0.00051 0.00000 0.00188 0.00195 0.98624 D6 0.87651 0.00031 0.00000 0.00918 0.00824 0.88475 D7 -0.81540 0.00001 0.00000 0.02240 0.02256 -0.79284 D8 2.92768 -0.00054 0.00000 -0.06974 -0.07039 2.85729 D9 2.98797 0.00058 0.00000 -0.00423 -0.00387 2.98410 D10 2.88019 0.00038 0.00000 0.00308 0.00242 2.88261 D11 1.18828 0.00008 0.00000 0.01630 0.01674 1.20502 D12 -1.35183 -0.00047 0.00000 -0.07584 -0.07620 -1.42803 D13 -0.21037 0.00097 0.00000 0.06862 0.06841 -0.14196 D14 1.93143 0.00029 0.00000 0.07035 0.07030 2.00172 D15 -2.32027 0.00017 0.00000 0.07122 0.07113 -2.24914 D16 -2.37778 0.00114 0.00000 0.06603 0.06590 -2.31189 D17 -0.23599 0.00046 0.00000 0.06776 0.06778 -0.16820 D18 1.79550 0.00034 0.00000 0.06863 0.06861 1.86411 D19 1.86156 0.00094 0.00000 0.07378 0.07366 1.93521 D20 -2.27983 0.00026 0.00000 0.07552 0.07554 -2.20429 D21 -0.24834 0.00014 0.00000 0.07639 0.07637 -0.17197 D22 -1.61139 0.00004 0.00000 -0.04003 -0.04001 -1.65140 D23 0.58354 0.00026 0.00000 -0.03480 -0.03498 0.54856 D24 2.66062 0.00037 0.00000 -0.03862 -0.03881 2.62181 D25 1.08450 0.00028 0.00000 0.00827 0.00827 1.09277 D26 -0.95001 0.00020 0.00000 0.00680 0.00718 -0.94284 D27 3.11223 0.00032 0.00000 0.01509 0.01480 3.12703 D28 1.07771 0.00024 0.00000 0.01361 0.01371 1.09142 D29 -1.04286 0.00023 0.00000 0.01369 0.01282 -1.03004 D30 -3.07737 0.00015 0.00000 0.01222 0.01172 -3.06564 D31 -0.69208 -0.00020 0.00000 0.05017 0.05073 -0.64135 D32 2.72594 0.00011 0.00000 0.03825 0.03887 2.76481 D33 1.20700 -0.00040 0.00000 -0.01404 -0.01416 1.19284 D34 -1.65817 -0.00009 0.00000 -0.02595 -0.02602 -1.68418 D35 1.64325 -0.00044 0.00000 -0.02337 -0.02350 1.61975 D36 -1.22191 -0.00013 0.00000 -0.03529 -0.03536 -1.25727 D37 3.07697 -0.00069 0.00000 -0.04647 -0.04689 3.03009 D38 0.21181 -0.00038 0.00000 -0.05839 -0.05874 0.15306 D39 3.06417 0.00004 0.00000 -0.01576 -0.01595 3.04822 D40 0.89343 -0.00027 0.00000 -0.01682 -0.01648 0.87694 D41 -1.10528 0.00019 0.00000 -0.01423 -0.01434 -1.11962 D42 -0.37780 -0.00071 0.00000 -0.05197 -0.05220 -0.43000 D43 -2.54854 -0.00102 0.00000 -0.05303 -0.05273 -2.60127 D44 1.73594 -0.00055 0.00000 -0.05044 -0.05059 1.68535 D45 -2.84639 0.00039 0.00000 0.01457 0.01469 -2.83170 D46 0.48868 0.00015 0.00000 0.03200 0.03207 0.52074 D47 -0.01482 -0.00033 0.00000 -0.02314 -0.02312 -0.03794 D48 -2.96294 -0.00057 0.00000 -0.00572 -0.00574 -2.96868 D49 -1.23952 -0.00081 0.00000 -0.05986 -0.05959 -1.29911 D50 0.93500 -0.00119 0.00000 -0.05563 -0.05590 0.87910 D51 2.97227 -0.00077 0.00000 -0.06173 -0.06162 2.91065 D52 1.13998 -0.00062 0.00000 -0.00161 -0.00172 1.13826 D53 -0.18476 0.00007 0.00000 0.04146 0.04086 -0.14390 D54 1.68077 0.00003 0.00000 0.04130 0.04066 1.72143 D55 2.43905 -0.00120 0.00000 -0.09002 -0.09086 2.34819 D56 -0.36345 0.00013 0.00000 0.01208 0.01175 -0.35170 D57 -1.53477 -0.00091 0.00000 0.01438 0.01554 -1.51923 D58 1.62565 -0.00002 0.00000 0.06101 0.06081 1.68646 D59 -1.94048 -0.00085 0.00000 -0.01616 -0.01567 -1.95615 D60 -0.29506 0.00007 0.00000 0.14816 0.14839 -0.14667 D61 2.42199 -0.00076 0.00000 0.07099 0.07191 2.49390 D62 -2.63796 0.00011 0.00000 0.04515 0.04433 -2.59364 D63 0.07909 -0.00072 0.00000 -0.03201 -0.03215 0.04694 D64 1.93491 -0.00059 0.00000 0.00869 0.00814 1.94306 D65 -2.59517 0.00024 0.00000 -0.04568 -0.04621 -2.64137 D66 -0.14765 0.00047 0.00000 0.04417 0.04429 -0.10336 D67 1.58278 0.00075 0.00000 0.01557 0.01532 1.59810 D68 0.02115 0.00063 0.00000 0.00778 0.00760 0.02875 D69 -1.91440 -0.00036 0.00000 -0.05208 -0.05227 -1.96667 D70 2.80716 -0.00047 0.00000 -0.05987 -0.05999 2.74717 D71 0.06791 0.00027 0.00000 -0.03364 -0.03344 0.03447 D72 2.93530 -0.00001 0.00000 -0.02173 -0.02160 2.91370 D73 -2.88012 0.00001 0.00000 -0.01669 -0.01658 -2.89670 D74 -0.01273 -0.00027 0.00000 -0.00477 -0.00474 -0.01747 D75 -1.62086 -0.00028 0.00000 0.01266 0.01285 -1.60802 D76 2.57772 -0.00022 0.00000 0.01286 0.01303 2.59074 D77 0.47353 -0.00031 0.00000 0.00696 0.00680 0.48033 D78 -0.11275 -0.00026 0.00000 0.02073 0.02065 -0.09210 D79 -2.19736 -0.00019 0.00000 0.02092 0.02083 -2.17653 D80 1.98164 -0.00028 0.00000 0.01503 0.01461 1.99624 D81 0.16052 -0.00006 0.00000 -0.04066 -0.04044 0.12008 D82 2.23648 0.00006 0.00000 -0.03434 -0.03431 2.20217 D83 -1.91734 0.00011 0.00000 -0.04272 -0.04264 -1.95998 D84 -1.57286 -0.00008 0.00000 0.02178 0.02187 -1.55098 D85 0.48587 0.00010 0.00000 0.02331 0.02303 0.50889 D86 2.61483 -0.00009 0.00000 0.01233 0.01217 2.62700 Item Value Threshold Converged? Maximum Force 0.002822 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.147029 0.001800 NO RMS Displacement 0.031156 0.001200 NO Predicted change in Energy=-6.732286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675578 -0.305601 1.612118 2 6 0 0.927410 -1.344553 0.532380 3 6 0 1.468693 1.209534 -0.278363 4 6 0 0.878067 1.153937 1.111084 5 1 0 -0.322871 -0.446077 2.039673 6 1 0 1.382561 -0.512632 2.426618 7 1 0 -0.059861 1.720466 1.121212 8 1 0 1.550289 1.686590 1.799366 9 6 0 -0.801732 -0.876565 -0.719173 10 1 0 -0.631971 -1.772874 -1.295540 11 6 0 -0.692723 0.424045 -1.189504 12 1 0 -0.315768 0.778270 -2.131537 13 1 0 1.550620 2.201006 -0.721280 14 1 0 0.641328 -2.361559 0.796772 15 6 0 2.225614 0.174382 -0.791039 16 1 0 2.868498 0.348166 -1.652380 17 6 0 1.971702 -1.145522 -0.365407 18 1 0 2.404895 -1.982996 -0.907947 19 8 0 -1.676568 1.211579 -0.613952 20 8 0 -1.912689 -0.950780 0.130387 21 6 0 -2.407388 0.373709 0.282468 22 1 0 -3.475986 0.404573 0.028980 23 1 0 -2.252995 0.719461 1.313273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519432 0.000000 3 C 2.549232 2.733798 0.000000 4 C 1.556370 2.565109 1.510792 0.000000 5 H 1.095187 2.154621 3.365121 2.205577 0.000000 6 H 1.098225 2.118347 3.207834 2.182338 1.750044 7 H 2.210613 3.273495 2.134558 1.095795 2.367838 8 H 2.183805 3.343809 2.133354 1.099698 2.848639 9 C 2.818397 2.185253 3.114635 3.208504 2.832995 10 H 3.509565 2.440577 3.787109 4.079004 3.602718 11 C 3.202142 2.952567 2.473639 2.879727 3.364741 12 H 4.021504 3.626061 2.608553 3.475767 4.347190 13 H 3.534618 3.811960 1.088992 2.215003 4.259093 14 H 2.211996 1.089057 3.820098 3.537449 2.478619 15 C 2.899683 2.396651 1.381052 2.528534 3.859103 16 H 3.986635 3.377321 2.142273 3.499688 4.944382 17 C 2.509185 1.391468 2.409747 2.943395 3.396866 18 H 3.486391 2.159888 3.386016 4.030886 4.300150 19 O 3.576284 3.824734 3.163114 3.083055 3.409112 20 O 3.051378 2.895309 4.033333 3.630415 2.535275 21 C 3.425508 3.759755 4.004640 3.477006 2.846933 22 H 4.499573 4.764740 5.019191 4.548656 3.835183 23 H 3.117146 3.871036 4.077308 3.167522 2.368863 6 7 8 9 10 6 H 0.000000 7 H 2.961654 0.000000 8 H 2.293067 1.747462 0.000000 9 C 3.847023 3.268327 4.294741 0.000000 10 H 4.415995 4.286190 5.129190 1.079068 0.000000 11 C 4.273231 2.724083 3.944422 1.387328 2.200315 12 H 5.032646 3.396115 4.445134 2.229217 2.703184 13 H 4.159487 2.493861 2.572602 3.873629 4.570032 14 H 2.573782 4.154498 4.268361 2.566266 2.519049 15 C 3.396475 3.357153 3.074579 3.205382 3.494584 16 H 4.425744 4.260435 3.929835 3.980129 4.108458 17 C 2.922848 3.814600 3.589524 2.808812 2.835107 18 H 3.785031 4.889595 4.639586 3.397393 3.068702 19 O 4.645023 2.425593 4.057382 2.266441 3.234610 20 O 4.040213 3.398568 4.661912 1.400531 2.085508 21 C 4.443725 2.833396 4.437099 2.268171 3.201567 22 H 5.495036 3.820269 5.480993 3.058216 3.818907 23 H 3.996856 2.418416 3.954313 2.963832 3.955421 11 12 13 14 15 11 C 0.000000 12 H 1.074707 0.000000 13 H 2.899899 2.737957 0.000000 14 H 3.672134 4.398812 4.893699 0.000000 15 C 2.955976 2.936024 2.137215 3.385572 0.000000 16 H 3.591978 3.248712 2.456983 4.277995 1.088765 17 C 3.200287 3.471701 3.391637 2.144598 1.409887 18 H 3.932983 4.064944 4.274401 2.481842 2.167970 19 O 1.385432 2.083890 3.377162 4.486658 4.041554 20 O 2.262868 3.264363 4.759580 2.992886 4.386407 21 C 2.260379 3.219622 4.473517 4.128058 4.759922 22 H 3.038361 3.846357 5.390439 5.019290 5.764865 23 H 2.964053 3.952597 4.560906 4.258704 4.978270 16 17 18 19 20 16 H 0.000000 17 C 2.166021 0.000000 18 H 2.490668 1.087828 0.000000 19 O 4.741459 4.350583 5.191347 0.000000 20 O 5.265479 3.920743 4.559072 2.299042 0.000000 21 C 5.619543 4.680196 5.489008 1.428179 1.422015 22 H 6.563736 5.677644 6.415846 2.074254 2.071513 23 H 5.929810 4.913674 5.825206 2.070904 2.074785 21 22 23 21 C 0.000000 22 H 1.098686 0.000000 23 H 1.098154 1.801186 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756460 0.560824 1.504081 2 6 0 -1.050904 1.347113 0.237697 3 6 0 -1.355256 -1.352101 -0.070957 4 6 0 -0.822581 -0.979733 1.292895 5 1 0 0.211066 0.866133 1.916530 6 1 0 -1.507299 0.859198 2.247930 7 1 0 0.156771 -1.451063 1.432478 8 1 0 -1.474790 -1.425739 2.057772 9 6 0 0.755141 0.797326 -0.862878 10 1 0 0.535351 1.548060 -1.606166 11 6 0 0.768250 -0.573936 -1.072990 12 1 0 0.455894 -1.133808 -1.935529 13 1 0 -1.340987 -2.413564 -0.313848 14 1 0 -0.857289 2.416722 0.304747 15 6 0 -2.173401 -0.503805 -0.790915 16 1 0 -2.768099 -0.894596 -1.614945 17 6 0 -2.042075 0.890162 -0.625412 18 1 0 -2.520793 1.567270 -1.329489 19 8 0 1.790246 -1.148591 -0.334941 20 8 0 1.824508 1.128709 -0.021376 21 6 0 2.417956 -0.094318 0.395938 22 1 0 3.494195 -0.081500 0.175356 23 1 0 2.253939 -0.247259 1.470949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9143394 1.0118086 0.9463907 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 650.5518482183 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 0.030245 0.003178 -0.008749 Ang= 3.63 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=164758057. 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) = -500.488025159 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 -0.000037825 -0.000069641 0.000093381 2 6 0.003318530 -0.000326340 0.000443984 3 6 -0.000522149 0.000031071 -0.000788015 4 6 -0.000012475 -0.000165787 -0.000379967 5 1 0.000032956 -0.000311416 -0.000220447 6 1 0.000049924 0.000129339 0.000148639 7 1 -0.000289707 0.000274550 0.000739940 8 1 0.000166370 -0.000263258 -0.000224543 9 6 -0.001477799 -0.000066530 -0.001599464 10 1 -0.001141585 0.000459082 -0.000046501 11 6 -0.000616085 -0.000157678 0.001476403 12 1 0.000490306 -0.000090133 -0.000626813 13 1 0.000257914 0.000036094 0.000080748 14 1 0.000459174 -0.000329538 0.000064080 15 6 0.000584222 -0.000291679 0.000134989 16 1 -0.000204714 -0.000078063 -0.000107213 17 6 -0.000640538 0.000515240 0.001711628 18 1 0.000014170 -0.000038296 0.000065619 19 8 -0.000430474 0.000014009 -0.000342856 20 8 0.000152993 0.000593490 -0.000757718 21 6 -0.000021169 0.000013639 0.000000151 22 1 -0.000029795 0.000183292 0.000096226 23 1 -0.000102244 -0.000061449 0.000037750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318530 RMS 0.000645549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001690996 RMS 0.000280214 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02057 0.00079 0.00157 0.00172 0.00415 Eigenvalues --- 0.00571 0.00814 0.00997 0.01074 0.01353 Eigenvalues --- 0.01518 0.01789 0.01910 0.02041 0.02108 Eigenvalues --- 0.02430 0.02789 0.03125 0.03454 0.03883 Eigenvalues --- 0.04243 0.04576 0.04997 0.05831 0.05949 Eigenvalues --- 0.06208 0.06308 0.06539 0.06958 0.07754 Eigenvalues --- 0.08571 0.10359 0.10650 0.10735 0.12175 Eigenvalues --- 0.12631 0.14382 0.15118 0.17502 0.18298 Eigenvalues --- 0.20314 0.22337 0.23569 0.25362 0.27017 Eigenvalues --- 0.27901 0.28535 0.28960 0.30099 0.30746 Eigenvalues --- 0.31217 0.31599 0.32238 0.33194 0.34549 Eigenvalues --- 0.34672 0.35266 0.35920 0.36239 0.41229 Eigenvalues --- 0.45942 0.52247 0.53565 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D69 1 -0.51830 -0.27320 0.21862 0.21792 -0.19658 A31 D55 D58 D31 D42 1 -0.18022 0.16366 0.15966 -0.15835 -0.15740 RFO step: Lambda0=7.334348973D-05 Lambda=-9.10028426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04204732 RMS(Int)= 0.00135724 Iteration 2 RMS(Cart)= 0.00155580 RMS(Int)= 0.00063059 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00063059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87131 -0.00017 0.00000 -0.00663 -0.00672 2.86459 R2 2.94111 0.00006 0.00000 0.00197 0.00137 2.94248 R3 2.06960 0.00018 0.00000 0.00011 0.00007 2.06967 R4 2.07534 0.00012 0.00000 0.00097 0.00097 2.07631 R5 4.12953 0.00169 0.00000 0.13243 0.13190 4.26143 R6 4.61202 0.00079 0.00000 0.09345 0.09345 4.70548 R7 2.05802 0.00005 0.00000 -0.00138 -0.00150 2.05652 R8 2.62949 -0.00139 0.00000 -0.00448 -0.00413 2.62536 R9 2.85498 0.00034 0.00000 0.00445 0.00419 2.85917 R10 2.05790 0.00002 0.00000 -0.00005 -0.00005 2.05784 R11 2.60981 0.00004 0.00000 0.00847 0.00871 2.61852 R12 2.07075 0.00054 0.00000 -0.00166 -0.00180 2.06895 R13 2.07813 -0.00017 0.00000 -0.00097 -0.00097 2.07715 R14 4.47650 0.00036 0.00000 0.00889 0.00926 4.48576 R15 4.58371 0.00018 0.00000 0.06802 0.06727 4.65098 R16 2.03914 -0.00063 0.00000 -0.00271 -0.00273 2.03641 R17 2.62167 -0.00034 0.00000 0.00319 0.00300 2.62467 R18 2.64662 -0.00050 0.00000 -0.00702 -0.00694 2.63967 R19 4.76031 0.00066 0.00000 0.11992 0.12049 4.88080 R20 2.03090 0.00069 0.00000 0.00356 0.00356 2.03446 R21 2.61809 0.00005 0.00000 0.00676 0.00666 2.62475 R22 2.05747 -0.00005 0.00000 -0.00063 -0.00063 2.05684 R23 2.66430 -0.00028 0.00000 -0.00386 -0.00324 2.66106 R24 2.05570 0.00000 0.00000 0.00050 0.00050 2.05620 R25 2.69887 -0.00018 0.00000 -0.00354 -0.00330 2.69556 R26 2.68722 -0.00016 0.00000 0.00277 0.00284 2.69006 R27 2.07622 0.00001 0.00000 -0.00104 -0.00104 2.07518 R28 2.07521 0.00000 0.00000 0.00389 0.00454 2.07975 A1 1.97241 -0.00004 0.00000 -0.00203 -0.00205 1.97036 A2 1.91858 0.00005 0.00000 -0.00821 -0.00838 1.91020 A3 1.86652 -0.00004 0.00000 0.00709 0.00726 1.87378 A4 1.94397 0.00001 0.00000 0.00612 0.00568 1.94965 A5 1.90899 0.00001 0.00000 -0.00245 -0.00236 1.90664 A6 1.84748 0.00003 0.00000 -0.00033 0.00012 1.84760 A7 1.70057 -0.00030 0.00000 -0.04064 -0.04089 1.65968 A8 2.14878 -0.00056 0.00000 -0.05341 -0.05367 2.09511 A9 2.00698 0.00022 0.00000 0.00961 0.00985 2.01683 A10 2.07725 -0.00007 0.00000 0.00994 0.00895 2.08620 A11 1.70235 -0.00003 0.00000 0.02484 0.02493 1.72728 A12 1.76572 0.00036 0.00000 -0.01980 -0.01963 1.74609 A13 1.59218 0.00057 0.00000 -0.00006 0.00008 1.59226 A14 2.07986 -0.00017 0.00000 -0.00111 -0.00105 2.07881 A15 2.02302 0.00024 0.00000 -0.00415 -0.00455 2.01847 A16 2.12714 -0.00040 0.00000 -0.01554 -0.01703 2.11012 A17 2.08312 0.00009 0.00000 -0.00082 -0.00115 2.08197 A18 1.96215 -0.00002 0.00000 0.00086 -0.00025 1.96190 A19 1.95035 -0.00005 0.00000 -0.00007 -0.00167 1.94867 A20 1.90951 -0.00009 0.00000 -0.00022 0.00061 1.91011 A21 1.90085 0.00030 0.00000 0.00611 0.00787 1.90871 A22 1.89528 -0.00011 0.00000 -0.00843 -0.00827 1.88701 A23 1.84109 -0.00003 0.00000 0.00149 0.00156 1.84265 A24 2.16518 0.00016 0.00000 -0.03246 -0.03480 2.13038 A25 2.04364 0.00012 0.00000 -0.05259 -0.05365 1.98999 A26 1.91003 -0.00001 0.00000 -0.02524 -0.02580 1.88423 A27 1.84306 0.00020 0.00000 0.03041 0.03035 1.87341 A28 2.19601 0.00046 0.00000 0.00921 0.00933 2.20534 A29 1.98754 -0.00014 0.00000 -0.00282 -0.00307 1.98447 A30 1.89405 -0.00025 0.00000 0.00182 0.00222 1.89628 A31 1.39995 0.00054 0.00000 0.02743 0.02705 1.42700 A32 2.25716 -0.00047 0.00000 -0.03023 -0.03205 2.22510 A33 1.91375 0.00027 0.00000 -0.00514 -0.00607 1.90768 A34 2.01072 0.00019 0.00000 -0.01266 -0.01566 1.99506 A35 2.09170 0.00006 0.00000 0.00482 0.00475 2.09645 A36 2.08395 -0.00012 0.00000 -0.01232 -0.01269 2.07126 A37 2.08817 0.00001 0.00000 0.00192 0.00189 2.09006 A38 2.05313 0.00050 0.00000 0.00640 0.00627 2.05940 A39 2.10660 -0.00026 0.00000 -0.00338 -0.00331 2.10329 A40 2.09260 -0.00027 0.00000 -0.00027 -0.00027 2.09233 A41 1.51389 -0.00017 0.00000 -0.01315 -0.01359 1.50030 A42 1.58594 0.00007 0.00000 -0.05602 -0.05678 1.52916 A43 1.86571 -0.00024 0.00000 0.00060 0.00002 1.86572 A44 1.86656 0.00031 0.00000 0.00086 0.00007 1.86663 A45 1.87684 -0.00010 0.00000 -0.00408 -0.00475 1.87209 A46 1.91389 -0.00003 0.00000 0.00045 0.00064 1.91453 A47 1.90977 0.00011 0.00000 0.00760 0.00800 1.91777 A48 1.91755 0.00014 0.00000 0.00175 0.00208 1.91963 A49 1.92275 -0.00011 0.00000 -0.00365 -0.00395 1.91880 A50 1.92247 0.00000 0.00000 -0.00205 -0.00201 1.92046 A51 1.82087 0.00021 0.00000 0.01226 0.01152 1.83239 D1 -1.19750 -0.00008 0.00000 0.00250 0.00287 -1.19463 D2 -1.29899 -0.00015 0.00000 -0.00543 -0.00527 -1.30426 D3 -2.97658 0.00005 0.00000 -0.00725 -0.00660 -2.98318 D4 0.67355 0.00013 0.00000 -0.04312 -0.04294 0.63062 D5 0.98624 -0.00007 0.00000 0.00269 0.00236 0.98860 D6 0.88475 -0.00013 0.00000 -0.00524 -0.00578 0.87897 D7 -0.79284 0.00006 0.00000 -0.00705 -0.00711 -0.79995 D8 2.85729 0.00015 0.00000 -0.04293 -0.04344 2.81385 D9 2.98410 -0.00004 0.00000 0.00201 0.00216 2.98626 D10 2.88261 -0.00010 0.00000 -0.00592 -0.00597 2.87663 D11 1.20502 0.00009 0.00000 -0.00774 -0.00731 1.19771 D12 -1.42803 0.00018 0.00000 -0.04361 -0.04364 -1.47167 D13 -0.14196 -0.00002 0.00000 0.07422 0.07417 -0.06779 D14 2.00172 0.00031 0.00000 0.08281 0.08305 2.08478 D15 -2.24914 0.00019 0.00000 0.08447 0.08436 -2.16478 D16 -2.31189 -0.00006 0.00000 0.08189 0.08244 -2.22945 D17 -0.16820 0.00027 0.00000 0.09048 0.09132 -0.07689 D18 1.86411 0.00015 0.00000 0.09214 0.09263 1.95674 D19 1.93521 -0.00010 0.00000 0.08019 0.08040 2.01561 D20 -2.20429 0.00023 0.00000 0.08878 0.08928 -2.11501 D21 -0.17197 0.00012 0.00000 0.09043 0.09059 -0.08138 D22 -1.65140 -0.00020 0.00000 -0.08234 -0.08126 -1.73266 D23 0.54856 -0.00021 0.00000 -0.08663 -0.08605 0.46251 D24 2.62181 -0.00018 0.00000 -0.08647 -0.08574 2.53607 D25 1.09277 -0.00011 0.00000 0.02932 0.02979 1.12256 D26 -0.94284 0.00009 0.00000 0.02328 0.02410 -0.91873 D27 3.12703 0.00005 0.00000 0.03583 0.03591 -3.12024 D28 1.09142 0.00025 0.00000 0.02979 0.03023 1.12165 D29 -1.03004 -0.00003 0.00000 0.03696 0.03691 -0.99312 D30 -3.06564 0.00016 0.00000 0.03092 0.03123 -3.03442 D31 -0.64135 -0.00014 0.00000 0.01348 0.01375 -0.62760 D32 2.76481 0.00001 0.00000 0.00192 0.00218 2.76699 D33 1.19284 -0.00030 0.00000 -0.04408 -0.04426 1.14858 D34 -1.68418 -0.00015 0.00000 -0.05564 -0.05583 -1.74002 D35 1.61975 -0.00045 0.00000 -0.04809 -0.04839 1.57136 D36 -1.25727 -0.00030 0.00000 -0.05966 -0.05996 -1.31723 D37 3.03009 -0.00016 0.00000 -0.02720 -0.02718 3.00291 D38 0.15306 -0.00002 0.00000 -0.03876 -0.03875 0.11431 D39 3.04822 0.00020 0.00000 -0.02220 -0.02283 3.02538 D40 0.87694 0.00006 0.00000 -0.02720 -0.02631 0.85063 D41 -1.11962 -0.00001 0.00000 -0.02771 -0.02786 -1.14748 D42 -0.43000 -0.00001 0.00000 -0.08909 -0.08933 -0.51933 D43 -2.60127 -0.00014 0.00000 -0.09408 -0.09280 -2.69407 D44 1.68535 -0.00021 0.00000 -0.09459 -0.09436 1.59099 D45 -2.83170 -0.00008 0.00000 0.03447 0.03429 -2.79741 D46 0.52074 0.00017 0.00000 0.06428 0.06425 0.58499 D47 -0.03794 -0.00027 0.00000 -0.03539 -0.03536 -0.07330 D48 -2.96868 -0.00002 0.00000 -0.00559 -0.00540 -2.97408 D49 -1.29911 -0.00015 0.00000 -0.08615 -0.08511 -1.38422 D50 0.87910 0.00000 0.00000 -0.08068 -0.08088 0.79822 D51 2.91065 0.00000 0.00000 -0.08675 -0.08589 2.82476 D52 1.13826 -0.00010 0.00000 0.09082 0.09105 1.22931 D53 -0.14390 0.00019 0.00000 0.06700 0.06474 -0.07916 D54 1.72143 -0.00005 0.00000 0.07070 0.06923 1.79066 D55 2.34819 -0.00026 0.00000 -0.06137 -0.06182 2.28636 D56 -0.35170 0.00020 0.00000 0.02170 0.02145 -0.33025 D57 -1.51923 -0.00028 0.00000 -0.04870 -0.04842 -1.56765 D58 1.68646 -0.00017 0.00000 0.05808 0.05743 1.74390 D59 -1.95615 -0.00008 0.00000 -0.05444 -0.05384 -2.00999 D60 -0.14667 -0.00009 0.00000 0.09208 0.09165 -0.05502 D61 2.49390 0.00000 0.00000 -0.02045 -0.01962 2.47428 D62 -2.59364 -0.00008 0.00000 0.08173 0.08076 -2.51287 D63 0.04694 0.00001 0.00000 -0.03079 -0.03051 0.01643 D64 1.94306 -0.00011 0.00000 -0.02503 -0.02569 1.91736 D65 -2.64137 -0.00034 0.00000 -0.02645 -0.02715 -2.66852 D66 -0.10336 -0.00008 0.00000 -0.01244 -0.01265 -0.11601 D67 1.59810 0.00008 0.00000 -0.00162 -0.00269 1.59541 D68 0.02875 0.00005 0.00000 0.06105 0.06097 0.08972 D69 -1.96667 -0.00006 0.00000 -0.10263 -0.10358 -2.07025 D70 2.74717 -0.00009 0.00000 -0.03997 -0.03992 2.70724 D71 0.03447 -0.00013 0.00000 -0.02691 -0.02711 0.00736 D72 2.91370 -0.00027 0.00000 -0.01594 -0.01610 2.89760 D73 -2.89670 0.00011 0.00000 0.00248 0.00238 -2.89432 D74 -0.01747 -0.00003 0.00000 0.01345 0.01339 -0.00408 D75 -1.60802 0.00007 0.00000 -0.03669 -0.03595 -1.64397 D76 2.59074 -0.00002 0.00000 -0.03665 -0.03602 2.55472 D77 0.48033 -0.00006 0.00000 -0.03917 -0.03899 0.44133 D78 -0.09210 -0.00008 0.00000 -0.06743 -0.06752 -0.15962 D79 -2.17653 -0.00017 0.00000 -0.06739 -0.06758 -2.24411 D80 1.99624 -0.00022 0.00000 -0.06991 -0.07056 1.92568 D81 0.12008 0.00012 0.00000 0.04926 0.04944 0.16952 D82 2.20217 0.00011 0.00000 0.04838 0.04857 2.25074 D83 -1.95998 0.00012 0.00000 0.04459 0.04485 -1.91513 D84 -1.55098 0.00012 0.00000 -0.02602 -0.02529 -1.57627 D85 0.50889 -0.00001 0.00000 -0.02858 -0.02862 0.48027 D86 2.62700 0.00009 0.00000 -0.03012 -0.02991 2.59709 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.242263 0.001800 NO RMS Displacement 0.042668 0.001200 NO Predicted change in Energy=-5.633418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676335 -0.334222 1.625003 2 6 0 0.977638 -1.369746 0.559738 3 6 0 1.383022 1.184468 -0.299597 4 6 0 0.856377 1.126837 1.117624 5 1 0 -0.329535 -0.503453 2.023877 6 1 0 1.365369 -0.514499 2.461635 7 1 0 -0.077666 1.694472 1.181108 8 1 0 1.567575 1.655060 1.768299 9 6 0 -0.809862 -0.866673 -0.719718 10 1 0 -0.646524 -1.769570 -1.284847 11 6 0 -0.653273 0.433670 -1.181965 12 1 0 -0.303176 0.747028 -2.150619 13 1 0 1.422420 2.176104 -0.747870 14 1 0 0.719614 -2.395496 0.815816 15 6 0 2.202846 0.183386 -0.795361 16 1 0 2.827259 0.370448 -1.667028 17 6 0 2.000633 -1.137481 -0.351104 18 1 0 2.465660 -1.965327 -0.882489 19 8 0 -1.656253 1.233902 -0.650122 20 8 0 -1.937663 -0.915484 0.103014 21 6 0 -2.390538 0.424157 0.266308 22 1 0 -3.463084 0.488074 0.039448 23 1 0 -2.202469 0.760905 1.297061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515877 0.000000 3 C 2.551452 2.725216 0.000000 4 C 1.557094 2.561029 1.513007 0.000000 5 H 1.095223 2.145430 3.343719 2.210323 0.000000 6 H 1.098737 2.121084 3.242098 2.181611 1.750558 7 H 2.209334 3.299878 2.141541 1.094840 2.367398 8 H 2.184511 3.310302 2.128781 1.099182 2.885052 9 C 2.826659 2.255049 3.031901 3.182179 2.808907 10 H 3.503913 2.490031 3.717004 4.052129 3.556851 11 C 3.199466 2.990938 2.342812 2.836835 3.355656 12 H 4.047698 3.669775 2.541830 3.488585 4.357845 13 H 3.533964 3.805354 1.088964 2.213917 4.234613 14 H 2.214838 1.088263 3.807939 3.537884 2.477892 15 C 2.907974 2.397842 1.385662 2.522417 3.851338 16 H 3.995059 3.377552 2.149027 3.494393 4.934757 17 C 2.510775 1.389280 2.403236 2.931488 3.387065 18 H 3.485643 2.156141 3.381283 4.018920 4.289190 19 O 3.616099 3.896168 3.059821 3.074036 3.453817 20 O 3.080147 2.985621 3.949537 3.606545 2.538811 21 C 3.439026 3.827375 3.890768 3.429425 2.863083 22 H 4.508319 4.841715 4.907612 4.497580 3.839299 23 H 3.097476 3.898256 3.947717 3.085878 2.373762 6 7 8 9 10 6 H 0.000000 7 H 2.932857 0.000000 8 H 2.286611 1.747331 0.000000 9 C 3.869970 3.272417 4.266330 0.000000 10 H 4.433852 4.290002 5.094313 1.077624 0.000000 11 C 4.271974 2.739536 3.889475 1.388915 2.205651 12 H 5.064423 3.471153 4.436457 2.215455 2.683415 13 H 4.188498 2.490618 2.573647 3.773906 4.487451 14 H 2.581447 4.182933 4.246560 2.652256 2.582809 15 C 3.434594 3.374988 3.023532 3.191357 3.488917 16 H 4.468345 4.278259 3.877950 3.956831 4.097914 17 C 2.950113 3.832356 3.532378 2.847472 2.877300 18 H 3.807717 4.911320 4.576072 3.458697 3.144185 19 O 4.676552 2.461192 4.052062 2.265753 3.231606 20 O 4.078469 3.381382 4.654844 1.396856 2.079101 21 C 4.450548 2.792837 4.408828 2.266501 3.203141 22 H 5.494188 3.770920 5.445945 3.074290 3.844961 23 H 3.963882 2.323743 3.903180 2.942068 3.935800 11 12 13 14 15 11 C 0.000000 12 H 1.076592 0.000000 13 H 2.744634 2.643415 0.000000 14 H 3.725604 4.440867 4.882476 0.000000 15 C 2.893012 2.904232 2.140618 3.383268 0.000000 16 H 3.514738 3.189874 2.465526 4.272836 1.088433 17 C 3.194067 3.478098 3.386975 2.141335 1.408170 18 H 3.946215 4.078171 4.272929 2.473452 2.166479 19 O 1.388956 2.078306 3.221106 4.578891 4.002165 20 O 2.262973 3.242585 4.644575 3.124043 4.377032 21 C 2.261786 3.209807 4.317004 4.233846 4.720624 22 H 3.064286 3.853370 5.228523 5.139327 5.735199 23 H 2.941541 3.936242 4.395946 4.328167 4.911065 16 17 18 19 20 16 H 0.000000 17 C 2.165367 0.000000 18 H 2.490401 1.088094 0.000000 19 O 4.677770 4.368717 5.222952 0.000000 20 O 5.243200 3.970603 4.632779 2.294834 0.000000 21 C 5.564717 4.701308 5.532815 1.426431 1.423517 22 H 6.518765 5.713770 6.482218 2.072776 2.073867 23 H 5.851191 4.897590 5.828740 2.076920 2.075127 21 22 23 21 C 0.000000 22 H 1.098137 0.000000 23 H 1.100555 1.801438 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789236 0.723895 1.442019 2 6 0 -1.151631 1.358792 0.114065 3 6 0 -1.226951 -1.364457 0.043055 4 6 0 -0.780086 -0.832200 1.387006 5 1 0 0.170720 1.122678 1.786939 6 1 0 -1.534234 1.055823 2.178241 7 1 0 0.207212 -1.239131 1.628509 8 1 0 -1.458933 -1.229428 2.154845 9 6 0 0.741352 0.724277 -0.934387 10 1 0 0.506188 1.396089 -1.743485 11 6 0 0.753639 -0.663324 -0.993498 12 1 0 0.488562 -1.285844 -1.830908 13 1 0 -1.133469 -2.440914 -0.092383 14 1 0 -1.022506 2.437957 0.058876 15 6 0 -2.128061 -0.658705 -0.737954 16 1 0 -2.684251 -1.166288 -1.523892 17 6 0 -2.096473 0.748638 -0.701462 18 1 0 -2.624358 1.322582 -1.460326 19 8 0 1.812366 -1.145819 -0.234885 20 8 0 1.815001 1.147342 -0.147303 21 6 0 2.405952 -0.021110 0.411173 22 1 0 3.488751 -0.018166 0.228298 23 1 0 2.206356 -0.062374 1.492691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9172334 1.0159202 0.9505854 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 651.2736905367 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998517 0.052467 0.000469 -0.014508 Ang= 6.24 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=164758057. 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) = -500.488580301 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268029 -0.000574337 0.001252153 2 6 -0.001007509 0.000696993 -0.000852112 3 6 -0.003009948 0.000992151 -0.000946929 4 6 0.000724657 -0.000282391 0.000428373 5 1 -0.000135924 0.000361403 0.000170777 6 1 -0.000186377 0.000037840 0.000206389 7 1 -0.000166191 0.000573923 0.000082320 8 1 0.000077488 -0.000354055 0.000086643 9 6 -0.000552346 -0.003213197 0.001112132 10 1 -0.000210584 -0.000069538 -0.000454549 11 6 0.002319125 0.002600338 -0.001127512 12 1 0.000046651 -0.000188504 -0.000425263 13 1 0.000562044 0.000141185 0.000250202 14 1 0.000063210 -0.000458934 0.000542866 15 6 0.000486186 -0.002460876 -0.000102361 16 1 0.000143888 -0.000006687 0.000116310 17 6 0.000502007 0.001898369 -0.000956868 18 1 0.000119779 0.000036728 0.000053751 19 8 -0.000888574 0.000251085 0.000909151 20 8 0.000016845 0.000426425 0.000103997 21 6 0.000760023 -0.000051880 0.000756989 22 1 0.000224662 -0.000207087 -0.000041406 23 1 -0.000157143 -0.000148956 -0.001165054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213197 RMS 0.000924680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515743 RMS 0.000401538 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02157 0.00104 0.00125 0.00222 0.00405 Eigenvalues --- 0.00573 0.00810 0.00995 0.01074 0.01343 Eigenvalues --- 0.01520 0.01789 0.01907 0.02037 0.02114 Eigenvalues --- 0.02424 0.02787 0.03117 0.03452 0.03874 Eigenvalues --- 0.04230 0.04573 0.04988 0.05834 0.05942 Eigenvalues --- 0.06210 0.06297 0.06538 0.06944 0.07717 Eigenvalues --- 0.08060 0.10355 0.10520 0.10662 0.12155 Eigenvalues --- 0.12570 0.14341 0.15086 0.17377 0.18155 Eigenvalues --- 0.20268 0.22263 0.23539 0.25324 0.26969 Eigenvalues --- 0.27841 0.28515 0.28902 0.30093 0.30730 Eigenvalues --- 0.31189 0.31563 0.32208 0.33187 0.34543 Eigenvalues --- 0.34690 0.35263 0.35918 0.36238 0.41227 Eigenvalues --- 0.45909 0.52144 0.53518 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D69 D65 1 0.47830 0.26907 -0.22802 0.21819 -0.20528 D42 A31 D58 D44 D43 1 0.17526 0.17382 -0.16796 0.16394 0.16134 RFO step: Lambda0=1.494072242D-04 Lambda=-3.85356251D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02321357 RMS(Int)= 0.00044597 Iteration 2 RMS(Cart)= 0.00050122 RMS(Int)= 0.00019556 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86459 0.00049 0.00000 -0.00159 -0.00162 2.86297 R2 2.94248 0.00007 0.00000 0.00281 0.00254 2.94502 R3 2.06967 -0.00011 0.00000 -0.00014 -0.00019 2.06948 R4 2.07631 0.00003 0.00000 0.00023 0.00023 2.07654 R5 4.26143 -0.00109 0.00000 0.12095 0.12058 4.38200 R6 4.70548 -0.00004 0.00000 0.08048 0.08068 4.78615 R7 2.05652 0.00057 0.00000 0.00155 0.00149 2.05801 R8 2.62536 0.00060 0.00000 -0.00791 -0.00784 2.61752 R9 2.85917 0.00039 0.00000 0.00227 0.00224 2.86141 R10 2.05784 0.00005 0.00000 -0.00001 -0.00001 2.05783 R11 2.61852 0.00157 0.00000 0.00201 0.00214 2.62066 R12 2.06895 0.00002 0.00000 0.00336 0.00343 2.07238 R13 2.07715 -0.00007 0.00000 -0.00088 -0.00088 2.07628 R14 4.48576 0.00002 0.00000 0.02612 0.02621 4.51197 R15 4.65098 -0.00039 0.00000 0.05667 0.05665 4.70762 R16 2.03641 0.00004 0.00000 -0.00200 -0.00216 2.03425 R17 2.62467 0.00252 0.00000 -0.00366 -0.00347 2.62120 R18 2.63967 -0.00021 0.00000 -0.01092 -0.01083 2.62884 R19 4.88080 0.00028 0.00000 0.09530 0.09547 4.97627 R20 2.03446 0.00034 0.00000 0.00189 0.00189 2.03635 R21 2.62475 0.00097 0.00000 0.00944 0.00939 2.63414 R22 2.05684 -0.00001 0.00000 -0.00028 -0.00028 2.05656 R23 2.66106 -0.00142 0.00000 -0.00131 -0.00111 2.65995 R24 2.05620 0.00000 0.00000 0.00055 0.00055 2.05675 R25 2.69556 -0.00003 0.00000 -0.00418 -0.00426 2.69130 R26 2.69006 -0.00007 0.00000 0.00080 0.00059 2.69065 R27 2.07518 -0.00022 0.00000 0.00095 0.00095 2.07613 R28 2.07975 -0.00072 0.00000 -0.00635 -0.00631 2.07344 A1 1.97036 -0.00012 0.00000 -0.00150 -0.00194 1.96843 A2 1.91020 0.00000 0.00000 0.01024 0.01051 1.92072 A3 1.87378 0.00011 0.00000 0.00198 0.00206 1.87584 A4 1.94965 -0.00007 0.00000 -0.00735 -0.00739 1.94226 A5 1.90664 0.00000 0.00000 0.00166 0.00185 1.90849 A6 1.84760 0.00011 0.00000 -0.00494 -0.00502 1.84259 A7 1.65968 0.00046 0.00000 -0.01562 -0.01565 1.64403 A8 2.09511 0.00043 0.00000 -0.02444 -0.02444 2.07067 A9 2.01683 -0.00037 0.00000 0.00179 0.00184 2.01867 A10 2.08620 0.00004 0.00000 0.00975 0.00909 2.09528 A11 1.72728 0.00014 0.00000 0.00710 0.00713 1.73441 A12 1.74609 -0.00059 0.00000 -0.02555 -0.02538 1.72071 A13 1.59226 -0.00040 0.00000 -0.01879 -0.01864 1.57362 A14 2.07881 0.00033 0.00000 0.00483 0.00475 2.08356 A15 2.01847 0.00025 0.00000 -0.00301 -0.00321 2.01526 A16 2.11012 -0.00054 0.00000 -0.01365 -0.01423 2.09589 A17 2.08197 0.00009 0.00000 -0.00052 -0.00083 2.08114 A18 1.96190 0.00015 0.00000 0.00591 0.00535 1.96725 A19 1.94867 0.00033 0.00000 0.00042 0.00039 1.94906 A20 1.91011 -0.00042 0.00000 -0.00133 -0.00113 1.90899 A21 1.90871 -0.00056 0.00000 -0.00138 -0.00105 1.90767 A22 1.88701 0.00048 0.00000 -0.00650 -0.00631 1.88069 A23 1.84265 0.00002 0.00000 0.00239 0.00229 1.84494 A24 2.13038 -0.00055 0.00000 0.04001 0.03983 2.17021 A25 1.98999 -0.00063 0.00000 -0.04472 -0.04458 1.94541 A26 1.88423 -0.00063 0.00000 -0.02543 -0.02539 1.85884 A27 1.87341 -0.00003 0.00000 -0.01853 -0.01849 1.85492 A28 2.20534 0.00007 0.00000 0.01503 0.01441 2.21975 A29 1.98447 -0.00012 0.00000 0.01259 0.01180 1.99627 A30 1.89628 0.00015 0.00000 0.01122 0.01063 1.90691 A31 1.42700 -0.00036 0.00000 0.01882 0.01869 1.44569 A32 2.22510 0.00011 0.00000 -0.00804 -0.00829 2.21682 A33 1.90768 -0.00098 0.00000 -0.00762 -0.00746 1.90022 A34 1.99506 0.00063 0.00000 0.00071 0.00045 1.99550 A35 2.09645 -0.00009 0.00000 0.00274 0.00271 2.09917 A36 2.07126 0.00030 0.00000 -0.00365 -0.00363 2.06762 A37 2.09006 -0.00015 0.00000 0.00024 0.00026 2.09033 A38 2.05940 0.00006 0.00000 0.00911 0.00905 2.06846 A39 2.10329 0.00004 0.00000 -0.00418 -0.00417 2.09912 A40 2.09233 -0.00010 0.00000 -0.00288 -0.00285 2.08948 A41 1.50030 0.00026 0.00000 0.01960 0.01944 1.51974 A42 1.52916 -0.00015 0.00000 0.03053 0.03075 1.55992 A43 1.86572 0.00024 0.00000 0.00223 0.00176 1.86748 A44 1.86663 0.00010 0.00000 -0.00053 -0.00082 1.86581 A45 1.87209 0.00049 0.00000 0.00461 0.00425 1.87634 A46 1.91453 -0.00013 0.00000 0.00275 0.00272 1.91726 A47 1.91777 -0.00025 0.00000 -0.00031 0.00007 1.91784 A48 1.91963 -0.00033 0.00000 -0.00391 -0.00372 1.91591 A49 1.91880 0.00018 0.00000 -0.00214 -0.00230 1.91650 A50 1.92046 0.00005 0.00000 -0.00088 -0.00092 1.91954 A51 1.83239 0.00022 0.00000 -0.01875 -0.01901 1.81338 D1 -1.19463 0.00027 0.00000 -0.02050 -0.02030 -1.21493 D2 -1.30426 0.00004 0.00000 -0.01892 -0.01891 -1.32317 D3 -2.98318 -0.00004 0.00000 -0.02088 -0.02071 -3.00389 D4 0.63062 -0.00014 0.00000 -0.05767 -0.05760 0.57302 D5 0.98860 0.00009 0.00000 -0.02338 -0.02335 0.96525 D6 0.87897 -0.00013 0.00000 -0.02180 -0.02196 0.85701 D7 -0.79995 -0.00022 0.00000 -0.02376 -0.02376 -0.82371 D8 2.81385 -0.00031 0.00000 -0.06055 -0.06065 2.75320 D9 2.98626 0.00028 0.00000 -0.02298 -0.02281 2.96345 D10 2.87663 0.00005 0.00000 -0.02140 -0.02141 2.85522 D11 1.19771 -0.00004 0.00000 -0.02336 -0.02321 1.17450 D12 -1.47167 -0.00013 0.00000 -0.06015 -0.06011 -1.53178 D13 -0.06779 0.00048 0.00000 0.06737 0.06745 -0.00034 D14 2.08478 0.00010 0.00000 0.07029 0.07038 2.15515 D15 -2.16478 0.00007 0.00000 0.07264 0.07272 -2.09206 D16 -2.22945 0.00063 0.00000 0.06064 0.06071 -2.16874 D17 -0.07689 0.00025 0.00000 0.06355 0.06364 -0.01324 D18 1.95674 0.00022 0.00000 0.06591 0.06599 2.02273 D19 2.01561 0.00054 0.00000 0.07003 0.07007 2.08568 D20 -2.11501 0.00016 0.00000 0.07295 0.07300 -2.04202 D21 -0.08138 0.00012 0.00000 0.07531 0.07534 -0.00604 D22 -1.73266 0.00057 0.00000 -0.00398 -0.00366 -1.73632 D23 0.46251 0.00036 0.00000 -0.00361 -0.00372 0.45879 D24 2.53607 0.00039 0.00000 -0.00862 -0.00849 2.52758 D25 1.12256 0.00027 0.00000 0.00012 0.00028 1.12284 D26 -0.91873 0.00044 0.00000 0.00976 0.00974 -0.90899 D27 -3.12024 0.00002 0.00000 -0.00023 -0.00007 -3.12031 D28 1.12165 0.00018 0.00000 0.00941 0.00939 1.13104 D29 -0.99312 0.00024 0.00000 -0.00051 -0.00038 -0.99351 D30 -3.03442 0.00040 0.00000 0.00913 0.00908 -3.02534 D31 -0.62760 -0.00022 0.00000 0.02269 0.02294 -0.60465 D32 2.76699 -0.00019 0.00000 0.01401 0.01417 2.78116 D33 1.14858 -0.00002 0.00000 -0.00868 -0.00869 1.13989 D34 -1.74002 0.00000 0.00000 -0.01736 -0.01746 -1.75748 D35 1.57136 0.00004 0.00000 -0.01655 -0.01639 1.55497 D36 -1.31723 0.00007 0.00000 -0.02522 -0.02516 -1.34240 D37 3.00291 -0.00012 0.00000 -0.01466 -0.01459 2.98832 D38 0.11431 -0.00009 0.00000 -0.02333 -0.02337 0.09095 D39 3.02538 0.00026 0.00000 -0.00778 -0.00793 3.01746 D40 0.85063 0.00015 0.00000 -0.01150 -0.01147 0.83916 D41 -1.14748 0.00016 0.00000 -0.01013 -0.01027 -1.15775 D42 -0.51933 -0.00024 0.00000 -0.05312 -0.05311 -0.57244 D43 -2.69407 -0.00036 0.00000 -0.05684 -0.05666 -2.75073 D44 1.59099 -0.00035 0.00000 -0.05547 -0.05545 1.53554 D45 -2.79741 0.00030 0.00000 0.01713 0.01701 -2.78040 D46 0.58499 0.00004 0.00000 0.02025 0.02003 0.60503 D47 -0.07330 -0.00020 0.00000 -0.03053 -0.03055 -0.10385 D48 -2.97408 -0.00046 0.00000 -0.02741 -0.02754 -3.00162 D49 -1.38422 -0.00046 0.00000 -0.01268 -0.01247 -1.39669 D50 0.79822 -0.00044 0.00000 -0.00578 -0.00607 0.79215 D51 2.82476 -0.00015 0.00000 -0.01276 -0.01272 2.81204 D52 1.22931 -0.00024 0.00000 -0.02715 -0.02700 1.20231 D53 -0.07916 -0.00052 0.00000 -0.00544 -0.00574 -0.08490 D54 1.79066 -0.00028 0.00000 -0.00712 -0.00708 1.78358 D55 2.28636 -0.00034 0.00000 -0.04876 -0.04895 2.23742 D56 -0.33025 -0.00005 0.00000 0.00880 0.00867 -0.32158 D57 -1.56765 -0.00014 0.00000 0.01677 0.01706 -1.55060 D58 1.74390 0.00024 0.00000 0.04199 0.04192 1.78582 D59 -2.00999 -0.00002 0.00000 0.01585 0.01595 -1.99404 D60 -0.05502 0.00005 0.00000 0.07569 0.07587 0.02084 D61 2.47428 -0.00020 0.00000 0.04954 0.04989 2.52417 D62 -2.51287 -0.00005 0.00000 0.01245 0.01226 -2.50061 D63 0.01643 -0.00031 0.00000 -0.01369 -0.01371 0.00272 D64 1.91736 -0.00040 0.00000 0.00766 0.00750 1.92487 D65 -2.66852 0.00012 0.00000 -0.01394 -0.01425 -2.68277 D66 -0.11601 0.00028 0.00000 0.04161 0.04159 -0.07443 D67 1.59541 0.00012 0.00000 0.01836 0.01851 1.61392 D68 0.08972 0.00022 0.00000 -0.01952 -0.01958 0.07014 D69 -2.07025 -0.00021 0.00000 -0.00690 -0.00677 -2.07702 D70 2.70724 -0.00011 0.00000 -0.04479 -0.04486 2.66239 D71 0.00736 0.00014 0.00000 -0.00733 -0.00735 0.00001 D72 2.89760 0.00014 0.00000 0.00107 0.00116 2.89876 D73 -2.89432 -0.00012 0.00000 -0.00458 -0.00470 -2.89902 D74 -0.00408 -0.00013 0.00000 0.00383 0.00381 -0.00027 D75 -1.64397 -0.00033 0.00000 0.01486 0.01496 -1.62902 D76 2.55472 -0.00015 0.00000 0.01531 0.01539 2.57011 D77 0.44133 0.00003 0.00000 0.01484 0.01475 0.45608 D78 -0.15962 -0.00012 0.00000 0.04465 0.04468 -0.11495 D79 -2.24411 0.00006 0.00000 0.04510 0.04511 -2.19900 D80 1.92568 0.00024 0.00000 0.04463 0.04447 1.97015 D81 0.16952 -0.00008 0.00000 -0.05317 -0.05308 0.11644 D82 2.25074 -0.00012 0.00000 -0.04933 -0.04938 2.20136 D83 -1.91513 -0.00016 0.00000 -0.05432 -0.05438 -1.96951 D84 -1.57627 -0.00055 0.00000 0.02854 0.02856 -1.54771 D85 0.48027 0.00001 0.00000 0.03270 0.03241 0.51268 D86 2.59709 -0.00025 0.00000 0.02589 0.02573 2.62282 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.112084 0.001800 NO RMS Displacement 0.023183 0.001200 NO Predicted change in Energy=-1.459200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677619 -0.337720 1.635071 2 6 0 1.006013 -1.376534 0.582311 3 6 0 1.354820 1.179664 -0.309900 4 6 0 0.876504 1.121594 1.125588 5 1 0 -0.339323 -0.492448 2.010811 6 1 0 1.339750 -0.517048 2.493505 7 1 0 -0.040689 1.714274 1.226305 8 1 0 1.626887 1.626436 1.749481 9 6 0 -0.829250 -0.864692 -0.739398 10 1 0 -0.650680 -1.770838 -1.292410 11 6 0 -0.645644 0.437162 -1.181497 12 1 0 -0.311174 0.749925 -2.156952 13 1 0 1.393192 2.174652 -0.750756 14 1 0 0.757270 -2.404830 0.840700 15 6 0 2.184960 0.186099 -0.806788 16 1 0 2.795439 0.371330 -1.688476 17 6 0 2.004327 -1.131645 -0.346122 18 1 0 2.476331 -1.957555 -0.874956 19 8 0 -1.637114 1.245493 -0.627768 20 8 0 -1.938711 -0.912545 0.098476 21 6 0 -2.397446 0.426259 0.254856 22 1 0 -3.463173 0.486739 -0.005104 23 1 0 -2.245204 0.752787 1.291237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515018 0.000000 3 C 2.558118 2.729809 0.000000 4 C 1.558437 2.559799 1.514195 0.000000 5 H 1.095123 2.152243 3.324422 2.206126 0.000000 6 H 1.098857 2.121970 3.276910 2.184249 1.747251 7 H 2.212179 3.326170 2.143171 1.096657 2.360986 8 H 2.184516 3.281098 2.124776 1.098719 2.902404 9 C 2.861198 2.318855 3.022255 3.214515 2.818199 10 H 3.519709 2.532723 3.700381 4.067576 3.555628 11 C 3.206949 3.021338 2.304962 2.847459 3.338987 12 H 4.066955 3.709498 2.524245 3.510525 4.349084 13 H 3.537828 3.812860 1.088957 2.212818 4.212041 14 H 2.215923 1.089050 3.811764 3.539922 2.495773 15 C 2.917042 2.400278 1.386795 2.514217 3.843345 16 H 4.004232 3.378394 2.151571 3.487717 4.925198 17 C 2.513085 1.385131 2.401109 2.918048 3.384731 18 H 3.487042 2.150127 3.379233 4.005344 4.289766 19 O 3.603469 3.914772 3.009493 3.067227 3.415670 20 O 3.088160 3.020064 3.923196 3.621894 2.528151 21 C 3.456108 3.865337 3.868601 3.458383 2.857144 22 H 4.529466 4.877547 4.877100 4.529271 3.844627 23 H 3.138522 3.950570 3.963085 3.147780 2.387630 6 7 8 9 10 6 H 0.000000 7 H 2.913796 0.000000 8 H 2.287038 1.749926 0.000000 9 C 3.908591 3.337197 4.293350 0.000000 10 H 4.457236 4.343043 5.097243 1.076480 0.000000 11 C 4.284617 2.791862 3.894792 1.387078 2.210789 12 H 5.094853 3.528393 4.447985 2.210170 2.686437 13 H 4.215843 2.485304 2.570280 3.765234 4.476348 14 H 2.575805 4.213366 4.222940 2.717680 2.633330 15 C 3.478610 3.379689 2.986725 3.192831 3.479409 16 H 4.516327 4.282881 3.841921 3.945487 4.076945 17 C 2.980415 3.841077 3.484398 2.873167 2.890171 18 H 3.835805 4.922704 4.522634 3.484192 3.160273 19 O 4.659465 2.491167 4.055877 2.262297 3.242384 20 O 4.079325 3.431423 4.678220 1.391125 2.080927 21 C 4.457355 2.856046 4.457532 2.261489 3.205068 22 H 5.506242 3.838829 5.503289 3.050099 3.829351 23 H 3.988712 2.405942 3.995790 2.957135 3.947965 11 12 13 14 15 11 C 0.000000 12 H 1.077592 0.000000 13 H 2.713165 2.629086 0.000000 14 H 3.759570 4.481068 4.889661 0.000000 15 C 2.866315 2.893360 2.141116 3.386064 0.000000 16 H 3.478852 3.164466 2.469329 4.272929 1.088287 17 C 3.190823 3.490123 3.386564 2.141190 1.407584 18 H 3.946563 4.091961 4.273611 2.469554 2.164439 19 O 1.393925 2.083773 3.171942 4.605902 3.970216 20 O 2.265406 3.240315 4.620991 3.169563 4.362475 21 C 2.265400 3.205325 4.293841 4.279079 4.709906 22 H 3.053658 3.825548 5.195125 5.185431 5.712660 23 H 2.961862 3.953542 4.407875 4.380455 4.934491 16 17 18 19 20 16 H 0.000000 17 C 2.164880 0.000000 18 H 2.487438 1.088384 0.000000 19 O 4.640775 4.357775 5.219296 0.000000 20 O 5.220509 3.974069 4.640282 2.296850 0.000000 21 C 5.544872 4.707850 5.541908 1.424175 1.423829 22 H 6.482074 5.712181 6.481429 2.073140 2.071885 23 H 5.867903 4.928544 5.859286 2.072465 2.071219 21 22 23 21 C 0.000000 22 H 1.098640 0.000000 23 H 1.097217 1.798536 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800240 0.758881 1.429343 2 6 0 -1.188077 1.365811 0.096489 3 6 0 -1.191668 -1.363699 0.056242 4 6 0 -0.802039 -0.799384 1.406250 5 1 0 0.170209 1.150526 1.752044 6 1 0 -1.524329 1.112747 2.176310 7 1 0 0.170351 -1.209967 1.703801 8 1 0 -1.522256 -1.174097 2.146562 9 6 0 0.763054 0.702069 -0.966350 10 1 0 0.511874 1.359435 -1.780959 11 6 0 0.754643 -0.684955 -0.975277 12 1 0 0.511930 -1.326885 -1.806073 13 1 0 -1.091364 -2.443133 -0.046660 14 1 0 -1.073615 2.446055 0.019015 15 6 0 -2.102229 -0.688745 -0.742831 16 1 0 -2.638471 -1.216127 -1.529394 17 6 0 -2.099604 0.718673 -0.721386 18 1 0 -2.633927 1.271027 -1.492088 19 8 0 1.800838 -1.147382 -0.178619 20 8 0 1.812403 1.149422 -0.170128 21 6 0 2.412791 -0.003978 0.409950 22 1 0 3.490964 -0.007708 0.198907 23 1 0 2.242911 -0.006220 1.493934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9090821 1.0149121 0.9507904 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 650.8139371743 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= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.011744 0.002545 -0.002234 Ang= 1.40 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=164758057. 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) = -500.488591429 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 -0.000081145 0.000650388 0.000150226 2 6 -0.001349060 0.000063407 0.000438836 3 6 0.000637809 -0.000441475 0.000053477 4 6 -0.001031881 0.000381802 -0.000059186 5 1 -0.000403730 -0.000912094 -0.000432758 6 1 0.000033476 0.000214637 0.000076782 7 1 0.000410482 -0.000526965 0.000222600 8 1 0.000048755 -0.000008917 -0.000044384 9 6 0.000912558 -0.001569993 0.001121715 10 1 0.000141253 -0.000504978 -0.000326192 11 6 -0.000306501 0.002152547 -0.000027392 12 1 0.000006032 0.000024782 0.000105925 13 1 -0.000174655 0.000000984 -0.000279913 14 1 0.000276622 0.000032858 0.000177493 15 6 0.000812150 -0.000221478 -0.000060874 16 1 0.000051441 -0.000060494 -0.000002610 17 6 0.001227213 0.000015945 -0.001162876 18 1 -0.000022960 0.000008342 -0.000051033 19 8 -0.000448699 0.000104642 -0.000455034 20 8 -0.000475680 -0.000053228 0.000046782 21 6 -0.000412766 0.000243414 -0.000119550 22 1 -0.000101345 0.000057991 -0.000058851 23 1 0.000250632 0.000347882 0.000686817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152547 RMS 0.000552539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001755615 RMS 0.000307440 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02130 0.00045 0.00120 0.00224 0.00455 Eigenvalues --- 0.00577 0.00810 0.00996 0.01074 0.01361 Eigenvalues --- 0.01525 0.01789 0.01914 0.02049 0.02143 Eigenvalues --- 0.02437 0.02789 0.03116 0.03452 0.03874 Eigenvalues --- 0.04245 0.04572 0.04998 0.05854 0.05958 Eigenvalues --- 0.06221 0.06303 0.06539 0.06949 0.07686 Eigenvalues --- 0.07944 0.10332 0.10415 0.10684 0.12150 Eigenvalues --- 0.12535 0.14367 0.15103 0.17340 0.18155 Eigenvalues --- 0.20289 0.22318 0.23550 0.25316 0.26973 Eigenvalues --- 0.27853 0.28514 0.28901 0.30093 0.30721 Eigenvalues --- 0.31180 0.31568 0.32207 0.33192 0.34552 Eigenvalues --- 0.34730 0.35262 0.35917 0.36237 0.41228 Eigenvalues --- 0.45961 0.52127 0.53509 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D69 D65 1 0.46897 0.26743 -0.23134 0.22127 -0.20542 D42 D58 A31 D44 D43 1 0.18072 -0.17412 0.17375 0.16878 0.16625 RFO step: Lambda0=5.141071309D-06 Lambda=-1.98232163D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01739824 RMS(Int)= 0.00036126 Iteration 2 RMS(Cart)= 0.00037532 RMS(Int)= 0.00019923 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00019923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86297 0.00009 0.00000 -0.00246 -0.00232 2.86065 R2 2.94502 0.00003 0.00000 -0.00021 -0.00035 2.94467 R3 2.06948 0.00040 0.00000 0.00044 0.00056 2.07005 R4 2.07654 0.00005 0.00000 0.00012 0.00012 2.07666 R5 4.38200 0.00012 0.00000 0.03396 0.03369 4.41569 R6 4.78615 -0.00012 0.00000 0.01446 0.01448 4.80064 R7 2.05801 -0.00006 0.00000 0.00016 0.00014 2.05814 R8 2.61752 0.00162 0.00000 0.00161 0.00160 2.61912 R9 2.86141 0.00089 0.00000 0.00426 0.00425 2.86567 R10 2.05783 0.00011 0.00000 0.00057 0.00057 2.05840 R11 2.62066 0.00041 0.00000 0.00176 0.00181 2.62247 R12 2.07238 -0.00015 0.00000 -0.00335 -0.00333 2.06905 R13 2.07628 0.00000 0.00000 0.00007 0.00007 2.07635 R14 4.51197 0.00001 0.00000 0.03399 0.03436 4.54633 R15 4.70762 -0.00007 0.00000 0.01320 0.01326 4.72088 R16 2.03425 0.00070 0.00000 0.00100 0.00097 2.03522 R17 2.62120 0.00176 0.00000 0.00475 0.00474 2.62593 R18 2.62884 0.00056 0.00000 0.00283 0.00254 2.63138 R19 4.97627 -0.00004 0.00000 0.03487 0.03482 5.01109 R20 2.03635 -0.00009 0.00000 0.00058 0.00058 2.03694 R21 2.63414 -0.00023 0.00000 -0.00040 -0.00029 2.63384 R22 2.05656 0.00002 0.00000 -0.00019 -0.00019 2.05637 R23 2.65995 -0.00041 0.00000 -0.00098 -0.00093 2.65901 R24 2.05675 0.00001 0.00000 -0.00001 -0.00001 2.05674 R25 2.69130 0.00019 0.00000 -0.00062 -0.00045 2.69085 R26 2.69065 0.00045 0.00000 0.00284 0.00247 2.69311 R27 2.07613 0.00012 0.00000 0.00070 0.00070 2.07683 R28 2.07344 0.00033 0.00000 0.00390 0.00391 2.07735 A1 1.96843 -0.00013 0.00000 -0.00168 -0.00185 1.96658 A2 1.92072 0.00002 0.00000 -0.02050 -0.01981 1.90091 A3 1.87584 0.00003 0.00000 0.00880 0.00867 1.88451 A4 1.94226 0.00021 0.00000 0.01219 0.01152 1.95378 A5 1.90849 -0.00003 0.00000 -0.00039 -0.00021 1.90828 A6 1.84259 -0.00011 0.00000 0.00192 0.00201 1.84459 A7 1.64403 -0.00036 0.00000 -0.02980 -0.02979 1.61424 A8 2.07067 -0.00016 0.00000 -0.03259 -0.03262 2.03805 A9 2.01867 0.00005 0.00000 -0.00046 -0.00019 2.01848 A10 2.09528 0.00019 0.00000 0.01161 0.01139 2.10667 A11 1.73441 0.00006 0.00000 0.01466 0.01454 1.74895 A12 1.72071 0.00050 0.00000 0.00314 0.00337 1.72408 A13 1.57362 0.00020 0.00000 0.00733 0.00752 1.58114 A14 2.08356 -0.00032 0.00000 -0.00593 -0.00605 2.07751 A15 2.01526 -0.00008 0.00000 -0.00107 -0.00101 2.01425 A16 2.09589 0.00047 0.00000 0.00008 -0.00008 2.09581 A17 2.08114 -0.00034 0.00000 -0.00156 -0.00150 2.07964 A18 1.96725 -0.00015 0.00000 -0.00020 -0.00029 1.96696 A19 1.94906 -0.00031 0.00000 -0.00118 -0.00147 1.94760 A20 1.90899 0.00011 0.00000 0.00020 0.00035 1.90934 A21 1.90767 0.00070 0.00000 0.00641 0.00668 1.91434 A22 1.88069 -0.00024 0.00000 -0.00576 -0.00584 1.87485 A23 1.84494 -0.00012 0.00000 0.00035 0.00039 1.84533 A24 2.17021 0.00020 0.00000 0.01608 0.01466 2.18486 A25 1.94541 0.00058 0.00000 -0.00818 -0.00814 1.93727 A26 1.85884 0.00030 0.00000 0.00017 0.00017 1.85901 A27 1.85492 0.00031 0.00000 0.00849 0.00820 1.86312 A28 2.21975 0.00004 0.00000 0.00479 0.00477 2.22452 A29 1.99627 0.00037 0.00000 0.00089 0.00086 1.99714 A30 1.90691 -0.00055 0.00000 -0.00446 -0.00435 1.90256 A31 1.44569 0.00001 0.00000 0.01245 0.01222 1.45790 A32 2.21682 0.00005 0.00000 -0.00210 -0.00206 2.21475 A33 1.90022 0.00007 0.00000 0.00279 0.00265 1.90287 A34 1.99550 -0.00008 0.00000 0.00014 0.00025 1.99576 A35 2.09917 0.00023 0.00000 0.00198 0.00199 2.10116 A36 2.06762 -0.00036 0.00000 -0.00433 -0.00432 2.06330 A37 2.09033 0.00008 0.00000 0.00130 0.00128 2.09161 A38 2.06846 -0.00003 0.00000 0.00209 0.00203 2.07049 A39 2.09912 0.00005 0.00000 -0.00129 -0.00130 2.09782 A40 2.08948 -0.00001 0.00000 0.00146 0.00147 2.09095 A41 1.51974 -0.00064 0.00000 -0.00816 -0.00818 1.51156 A42 1.55992 0.00008 0.00000 0.00510 0.00503 1.56494 A43 1.86748 0.00020 0.00000 0.00098 0.00083 1.86830 A44 1.86581 0.00015 0.00000 0.00327 0.00327 1.86908 A45 1.87634 0.00011 0.00000 -0.00024 -0.00024 1.87610 A46 1.91726 -0.00013 0.00000 -0.00102 -0.00090 1.91635 A47 1.91784 0.00010 0.00000 -0.00120 -0.00119 1.91665 A48 1.91591 0.00014 0.00000 -0.00032 -0.00042 1.91549 A49 1.91650 -0.00029 0.00000 0.00094 0.00088 1.91739 A50 1.91954 0.00007 0.00000 0.00178 0.00181 1.92135 A51 1.81338 -0.00008 0.00000 -0.04639 -0.04594 1.76744 D1 -1.21493 -0.00027 0.00000 -0.02192 -0.02192 -1.23685 D2 -1.32317 -0.00016 0.00000 -0.02725 -0.02713 -1.35029 D3 -3.00389 -0.00016 0.00000 -0.02317 -0.02316 -3.02705 D4 0.57302 0.00013 0.00000 -0.03402 -0.03409 0.53893 D5 0.96525 -0.00007 0.00000 -0.02288 -0.02324 0.94201 D6 0.85701 0.00004 0.00000 -0.02822 -0.02845 0.82857 D7 -0.82371 0.00004 0.00000 -0.02413 -0.02448 -0.84819 D8 2.75320 0.00033 0.00000 -0.03498 -0.03541 2.71779 D9 2.96345 -0.00017 0.00000 -0.02632 -0.02638 2.93707 D10 2.85522 -0.00006 0.00000 -0.03166 -0.03159 2.82363 D11 1.17450 -0.00006 0.00000 -0.02757 -0.02762 1.14687 D12 -1.53178 0.00023 0.00000 -0.03842 -0.03855 -1.57033 D13 -0.00034 -0.00031 0.00000 0.03240 0.03246 0.03212 D14 2.15515 0.00027 0.00000 0.03982 0.03994 2.19509 D15 -2.09206 0.00001 0.00000 0.03967 0.03977 -2.05229 D16 -2.16874 -0.00041 0.00000 0.05136 0.05119 -2.11755 D17 -0.01324 0.00017 0.00000 0.05877 0.05867 0.04543 D18 2.02273 -0.00009 0.00000 0.05863 0.05850 2.08123 D19 2.08568 -0.00038 0.00000 0.04214 0.04206 2.12774 D20 -2.04202 0.00020 0.00000 0.04955 0.04954 -1.99247 D21 -0.00604 -0.00006 0.00000 0.04941 0.04937 0.04333 D22 -1.73632 -0.00056 0.00000 -0.06994 -0.07009 -1.80642 D23 0.45879 -0.00056 0.00000 -0.07845 -0.07886 0.37993 D24 2.52758 -0.00055 0.00000 -0.07133 -0.07172 2.45586 D25 1.12284 -0.00029 0.00000 0.01404 0.01385 1.13669 D26 -0.90899 0.00004 0.00000 0.01503 0.01484 -0.89416 D27 -3.12031 -0.00032 0.00000 0.00938 0.00923 -3.11108 D28 1.13104 0.00002 0.00000 0.01036 0.01022 1.14126 D29 -0.99351 -0.00049 0.00000 0.00815 0.00803 -0.98547 D30 -3.02534 -0.00016 0.00000 0.00914 0.00902 -3.01632 D31 -0.60465 0.00003 0.00000 0.02064 0.02069 -0.58396 D32 2.78116 -0.00003 0.00000 0.01004 0.01012 2.79128 D33 1.13989 -0.00004 0.00000 -0.00972 -0.00971 1.13018 D34 -1.75748 -0.00011 0.00000 -0.02033 -0.02029 -1.77777 D35 1.55497 0.00005 0.00000 -0.00945 -0.00948 1.54549 D36 -1.34240 -0.00002 0.00000 -0.02006 -0.02006 -1.36246 D37 2.98832 0.00024 0.00000 0.00782 0.00776 2.99607 D38 0.09095 0.00017 0.00000 -0.00279 -0.00282 0.08813 D39 3.01746 -0.00006 0.00000 -0.01594 -0.01605 3.00141 D40 0.83916 -0.00008 0.00000 -0.01910 -0.01898 0.82018 D41 -1.15775 -0.00018 0.00000 -0.01973 -0.01973 -1.17748 D42 -0.57244 -0.00002 0.00000 -0.02225 -0.02240 -0.59484 D43 -2.75073 -0.00004 0.00000 -0.02540 -0.02534 -2.77607 D44 1.53554 -0.00013 0.00000 -0.02603 -0.02609 1.50945 D45 -2.78040 -0.00006 0.00000 0.00312 0.00319 -2.77721 D46 0.60503 0.00013 0.00000 0.00776 0.00779 0.61282 D47 -0.10385 0.00006 0.00000 -0.00327 -0.00326 -0.10711 D48 -3.00162 0.00025 0.00000 0.00136 0.00134 -3.00028 D49 -1.39669 -0.00011 0.00000 -0.00337 -0.00317 -1.39987 D50 0.79215 -0.00001 0.00000 0.00026 0.00034 0.79249 D51 2.81204 0.00000 0.00000 -0.00318 -0.00304 2.80900 D52 1.20231 0.00018 0.00000 0.07177 0.07177 1.27407 D53 -0.08490 -0.00025 0.00000 0.00259 0.00255 -0.08234 D54 1.78358 -0.00004 0.00000 0.00350 0.00329 1.78687 D55 2.23742 0.00025 0.00000 -0.01252 -0.01235 2.22507 D56 -0.32158 -0.00008 0.00000 0.00677 0.00669 -0.31489 D57 -1.55060 -0.00018 0.00000 -0.01205 -0.01174 -1.56234 D58 1.78582 -0.00016 0.00000 -0.01595 -0.01575 1.77007 D59 -1.99404 -0.00013 0.00000 -0.01419 -0.01394 -2.00798 D60 0.02084 -0.00005 0.00000 -0.00629 -0.00630 0.01455 D61 2.52417 -0.00002 0.00000 -0.00453 -0.00449 2.51969 D62 -2.50061 0.00010 0.00000 -0.00813 -0.00822 -2.50883 D63 0.00272 0.00013 0.00000 -0.00637 -0.00641 -0.00369 D64 1.92487 0.00007 0.00000 0.01799 0.01788 1.94275 D65 -2.68277 0.00003 0.00000 0.01211 0.01205 -2.67072 D66 -0.07443 -0.00017 0.00000 0.01554 0.01555 -0.05888 D67 1.61392 -0.00014 0.00000 -0.00264 -0.00267 1.61125 D68 0.07014 -0.00002 0.00000 -0.00542 -0.00537 0.06477 D69 -2.07702 -0.00007 0.00000 -0.00220 -0.00220 -2.07921 D70 2.66239 0.00005 0.00000 -0.00497 -0.00489 2.65750 D71 0.00001 -0.00020 0.00000 -0.00867 -0.00858 -0.00857 D72 2.89876 -0.00013 0.00000 0.00149 0.00156 2.90032 D73 -2.89902 -0.00004 0.00000 -0.00416 -0.00411 -2.90313 D74 -0.00027 0.00004 0.00000 0.00599 0.00603 0.00575 D75 -1.62902 0.00054 0.00000 0.02199 0.02197 -1.60704 D76 2.57011 0.00038 0.00000 0.02309 0.02313 2.59325 D77 0.45608 0.00031 0.00000 0.02230 0.02223 0.47831 D78 -0.11495 -0.00011 0.00000 0.01499 0.01494 -0.10000 D79 -2.19900 -0.00026 0.00000 0.01609 0.01610 -2.18290 D80 1.97015 -0.00033 0.00000 0.01531 0.01519 1.98534 D81 0.11644 0.00018 0.00000 -0.01857 -0.01858 0.09786 D82 2.20136 0.00017 0.00000 -0.02012 -0.02004 2.18131 D83 -1.96951 0.00016 0.00000 -0.01752 -0.01750 -1.98701 D84 -1.54771 0.00000 0.00000 -0.00709 -0.00666 -1.55437 D85 0.51268 0.00002 0.00000 -0.00753 -0.00714 0.50554 D86 2.62282 0.00005 0.00000 -0.00619 -0.00594 2.61688 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.092117 0.001800 NO RMS Displacement 0.017410 0.001200 NO Predicted change in Energy=-1.037763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670421 -0.344449 1.627537 2 6 0 1.030341 -1.381375 0.585037 3 6 0 1.351241 1.171743 -0.319018 4 6 0 0.877657 1.114336 1.120437 5 1 0 -0.357905 -0.519331 1.962065 6 1 0 1.303091 -0.516429 2.509457 7 1 0 -0.031921 1.713215 1.233586 8 1 0 1.639573 1.610373 1.737446 9 6 0 -0.833102 -0.859568 -0.724692 10 1 0 -0.657871 -1.769766 -1.273096 11 6 0 -0.650300 0.443936 -1.170117 12 1 0 -0.313461 0.753000 -2.146277 13 1 0 1.379791 2.166309 -0.762314 14 1 0 0.799441 -2.413032 0.846869 15 6 0 2.194215 0.186602 -0.813741 16 1 0 2.802245 0.374724 -1.696382 17 6 0 2.022720 -1.130552 -0.349420 18 1 0 2.503517 -1.955288 -0.872115 19 8 0 -1.641815 1.255037 -0.620929 20 8 0 -1.940322 -0.899561 0.118774 21 6 0 -2.409244 0.438985 0.258111 22 1 0 -3.471685 0.490937 -0.018189 23 1 0 -2.271924 0.776713 1.295182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513792 0.000000 3 C 2.559576 2.727399 0.000000 4 C 1.558253 2.557057 1.516446 0.000000 5 H 1.095421 2.136949 3.314249 2.214457 0.000000 6 H 1.098922 2.127420 3.294316 2.183980 1.748872 7 H 2.209629 3.335491 2.148699 1.094892 2.370909 8 H 2.184642 3.263398 2.122399 1.098758 2.928483 9 C 2.838822 2.336684 3.010340 3.198045 2.749588 10 H 3.494219 2.540387 3.687719 4.050295 3.481355 11 C 3.192605 3.039224 2.293521 2.833854 3.289976 12 H 4.051431 3.717719 2.507080 3.495818 4.301078 13 H 3.538149 3.810975 1.089260 2.214393 4.201725 14 H 2.214752 1.089122 3.809775 3.538825 2.483790 15 C 2.926397 2.402027 1.387753 2.516955 3.836242 16 H 4.013766 3.380592 2.153551 3.490779 4.916311 17 C 2.520918 1.385979 2.398410 2.917391 3.374008 18 H 3.493323 2.150097 3.378163 4.004533 4.275779 19 O 3.600055 3.942771 3.009397 3.065924 3.386542 20 O 3.066023 3.045388 3.913611 3.605567 2.458931 21 C 3.460265 3.905295 3.874436 3.464595 2.833693 22 H 4.534681 4.913011 4.880022 4.538929 3.825921 23 H 3.166206 4.008317 3.986103 3.172442 2.405812 6 7 8 9 10 6 H 0.000000 7 H 2.895067 0.000000 8 H 2.287468 1.748812 0.000000 9 C 3.891116 3.331059 4.275144 0.000000 10 H 4.441163 4.336638 5.076116 1.076993 0.000000 11 C 4.275196 2.787696 3.880466 1.389584 2.216109 12 H 5.089258 3.524876 4.430884 2.211629 2.691729 13 H 4.231720 2.486331 2.573976 3.748899 4.461575 14 H 2.571957 4.226893 4.205560 2.747408 2.651755 15 C 3.511695 3.387886 2.973769 3.204224 3.488951 16 H 4.553098 4.290544 3.830119 3.960228 4.092727 17 C 3.011343 3.848956 3.466191 2.893092 2.906431 18 H 3.866053 4.931565 4.502238 3.515020 3.192112 19 O 4.648643 2.498182 4.056564 2.266349 3.246984 20 O 4.047454 3.422192 4.662137 1.392469 2.083085 21 C 4.445537 2.868254 4.466934 2.266354 3.207878 22 H 5.495659 3.859130 5.519090 3.047151 3.821403 23 H 3.990917 2.428672 4.023729 2.971113 3.960527 11 12 13 14 15 11 C 0.000000 12 H 1.077900 0.000000 13 H 2.693352 2.603824 0.000000 14 H 3.785796 4.496802 4.888419 0.000000 15 C 2.878279 2.895669 2.141301 3.385428 0.000000 16 H 3.493110 3.170666 2.470958 4.272111 1.088184 17 C 3.208986 3.497742 3.384247 2.138288 1.407089 18 H 3.973871 4.110192 4.273451 2.463395 2.164895 19 O 1.393770 2.084046 3.159195 4.644233 3.986710 20 O 2.265034 3.241618 4.604240 3.213568 4.375355 21 C 2.265776 3.204994 4.287389 4.333162 4.733328 22 H 3.047846 3.817305 5.186272 5.236782 5.729568 23 H 2.969529 3.959770 4.415800 4.450701 4.974152 16 17 18 19 20 16 H 0.000000 17 C 2.165138 0.000000 18 H 2.489500 1.088378 0.000000 19 O 4.656310 4.381047 5.249101 0.000000 20 O 5.235507 3.997282 4.673771 2.297512 0.000000 21 C 5.566308 4.740764 5.580786 1.423938 1.425133 22 H 6.495540 5.738243 6.512776 2.072576 2.072997 23 H 5.904087 4.978589 5.913193 2.072996 2.074558 21 22 23 21 C 0.000000 22 H 1.099010 0.000000 23 H 1.099287 1.801676 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784364 0.801506 1.401757 2 6 0 -1.219114 1.364843 0.065640 3 6 0 -1.179619 -1.362136 0.092613 4 6 0 -0.785921 -0.756558 1.425987 5 1 0 0.197455 1.213910 1.658469 6 1 0 -1.474744 1.178041 2.169369 7 1 0 0.184051 -1.155551 1.740227 8 1 0 -1.509501 -1.109158 2.173900 9 6 0 0.754751 0.679623 -0.980507 10 1 0 0.495110 1.317410 -1.808594 11 6 0 0.755346 -0.709661 -0.951622 12 1 0 0.506090 -1.373912 -1.763108 13 1 0 -1.064276 -2.442684 0.017784 14 1 0 -1.129792 2.444928 -0.042184 15 6 0 -2.112943 -0.724494 -0.712481 16 1 0 -2.650371 -1.280147 -1.478358 17 6 0 -2.127329 0.682432 -0.728336 18 1 0 -2.680559 1.209042 -1.503697 19 8 0 1.811876 -1.147120 -0.154774 20 8 0 1.807109 1.149955 -0.199289 21 6 0 2.430138 0.013001 0.392466 22 1 0 3.502851 0.010958 0.153497 23 1 0 2.286147 0.033150 1.482096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9187965 1.0104133 0.9444583 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 650.3752076582 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014216 -0.003213 -0.002732 Ang= 1.70 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=164758057. 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) = -500.488582869 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0094 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 0.000140304 -0.000254632 0.000125022 2 6 0.000370325 -0.000245212 -0.000404598 3 6 0.000127518 0.000659956 0.000525615 4 6 0.000548262 -0.000445622 -0.000063526 5 1 -0.000124087 0.000790702 0.000542460 6 1 0.000077286 -0.000037587 -0.000038654 7 1 -0.000320242 0.000135497 -0.000202929 8 1 -0.000045342 -0.000159639 0.000282399 9 6 -0.000836157 0.000907143 -0.000361307 10 1 0.000174776 0.000019995 -0.000113721 11 6 0.000556605 -0.000984459 -0.000831589 12 1 -0.000464867 -0.000111182 0.000163667 13 1 0.000108086 -0.000019623 0.000056280 14 1 -0.000290441 0.000075343 0.000098823 15 6 -0.001076982 0.000595010 -0.000166248 16 1 0.000001990 0.000058530 0.000006714 17 6 0.000075019 -0.000424951 0.000402467 18 1 -0.000035152 0.000004261 -0.000027218 19 8 0.000482600 -0.000220788 -0.000316764 20 8 0.000275673 -0.000162892 0.000044320 21 6 0.000303133 0.000165990 0.000694529 22 1 0.000008156 0.000014524 0.000176389 23 1 -0.000056462 -0.000360365 -0.000592132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076982 RMS 0.000389005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814833 RMS 0.000231738 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02156 -0.00061 0.00131 0.00223 0.00458 Eigenvalues --- 0.00576 0.00814 0.01003 0.01074 0.01368 Eigenvalues --- 0.01524 0.01789 0.01943 0.02059 0.02197 Eigenvalues --- 0.02478 0.02800 0.03129 0.03450 0.03872 Eigenvalues --- 0.04272 0.04575 0.05001 0.05888 0.05960 Eigenvalues --- 0.06229 0.06307 0.06540 0.06960 0.07698 Eigenvalues --- 0.07956 0.10304 0.10409 0.10688 0.12152 Eigenvalues --- 0.12526 0.14361 0.15095 0.17310 0.18158 Eigenvalues --- 0.20287 0.22331 0.23544 0.25330 0.26970 Eigenvalues --- 0.27867 0.28506 0.28903 0.30093 0.30716 Eigenvalues --- 0.31160 0.31565 0.32230 0.33192 0.34544 Eigenvalues --- 0.34743 0.35261 0.35917 0.36238 0.41230 Eigenvalues --- 0.45980 0.52121 0.53502 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D69 D65 1 0.47597 0.26911 -0.22900 0.21589 -0.20271 A31 D42 D58 D44 D43 1 0.17516 0.17376 -0.16905 0.16138 0.15891 RFO step: Lambda0=3.326986764D-06 Lambda=-6.15004116D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.04961101 RMS(Int)= 0.00160255 Iteration 2 RMS(Cart)= 0.00171605 RMS(Int)= 0.00069557 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00069557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86065 0.00039 0.00000 -0.00022 0.00002 2.86067 R2 2.94467 -0.00032 0.00000 -0.00259 -0.00327 2.94140 R3 2.07005 -0.00008 0.00000 0.00012 0.00032 2.07037 R4 2.07666 0.00002 0.00000 0.00011 0.00011 2.07677 R5 4.41569 -0.00005 0.00000 0.12692 0.12546 4.54115 R6 4.80064 0.00019 0.00000 0.09712 0.09734 4.89798 R7 2.05814 -0.00002 0.00000 0.00099 0.00094 2.05909 R8 2.61912 -0.00025 0.00000 -0.00247 -0.00219 2.61693 R9 2.86567 -0.00076 0.00000 -0.00146 -0.00169 2.86398 R10 2.05840 -0.00004 0.00000 -0.00029 -0.00029 2.05811 R11 2.62247 -0.00036 0.00000 0.00560 0.00608 2.62855 R12 2.06905 0.00005 0.00000 0.00180 0.00245 2.07149 R13 2.07635 0.00005 0.00000 -0.00045 -0.00045 2.07591 R14 4.54633 -0.00025 0.00000 -0.09557 -0.09512 4.45121 R15 4.72088 0.00032 0.00000 0.12383 0.12411 4.84499 R16 2.03522 -0.00013 0.00000 0.00067 0.00071 2.03593 R17 2.62593 -0.00081 0.00000 -0.00072 -0.00075 2.62519 R18 2.63138 -0.00012 0.00000 -0.01086 -0.01138 2.62001 R19 5.01109 0.00004 0.00000 0.11605 0.11636 5.12746 R20 2.03694 -0.00032 0.00000 0.00067 0.00067 2.03761 R21 2.63384 -0.00001 0.00000 0.00934 0.00914 2.64298 R22 2.05637 0.00001 0.00000 -0.00002 -0.00002 2.05635 R23 2.65901 0.00078 0.00000 0.00372 0.00451 2.66352 R24 2.05674 -0.00001 0.00000 0.00015 0.00015 2.05689 R25 2.69085 0.00018 0.00000 -0.00339 -0.00323 2.68763 R26 2.69311 0.00002 0.00000 0.00534 0.00465 2.69776 R27 2.07683 -0.00005 0.00000 0.00048 0.00048 2.07731 R28 2.07735 -0.00039 0.00000 -0.00260 -0.00259 2.07476 A1 1.96658 0.00005 0.00000 -0.00370 -0.00533 1.96125 A2 1.90091 0.00005 0.00000 -0.00001 0.00171 1.90262 A3 1.88451 0.00010 0.00000 0.01135 0.01150 1.89602 A4 1.95378 -0.00019 0.00000 -0.00843 -0.00952 1.94425 A5 1.90828 -0.00006 0.00000 0.00408 0.00501 1.91329 A6 1.84459 0.00005 0.00000 -0.00246 -0.00253 1.84206 A7 1.61424 0.00027 0.00000 -0.04052 -0.04067 1.57357 A8 2.03805 0.00020 0.00000 -0.05565 -0.05616 1.98189 A9 2.01848 -0.00018 0.00000 -0.00473 -0.00420 2.01428 A10 2.10667 -0.00017 0.00000 0.01497 0.01334 2.12000 A11 1.74895 -0.00009 0.00000 0.02316 0.02281 1.77176 A12 1.72408 -0.00029 0.00000 -0.02269 -0.02205 1.70203 A13 1.58114 -0.00012 0.00000 0.00314 0.00376 1.58490 A14 2.07751 0.00039 0.00000 0.00691 0.00709 2.08461 A15 2.01425 0.00015 0.00000 0.00048 0.00056 2.01481 A16 2.09581 -0.00021 0.00000 -0.02066 -0.02206 2.07375 A17 2.07964 0.00009 0.00000 -0.00071 -0.00068 2.07896 A18 1.96696 0.00037 0.00000 0.00573 0.00375 1.97071 A19 1.94760 0.00020 0.00000 -0.00134 -0.00191 1.94569 A20 1.90934 -0.00032 0.00000 -0.00065 0.00019 1.90953 A21 1.91434 -0.00068 0.00000 -0.00567 -0.00407 1.91028 A22 1.87485 0.00018 0.00000 -0.00289 -0.00251 1.87234 A23 1.84533 0.00024 0.00000 0.00473 0.00459 1.84993 A24 2.18486 -0.00018 0.00000 0.01260 0.00873 2.19359 A25 1.93727 -0.00028 0.00000 -0.08570 -0.08537 1.85189 A26 1.85901 -0.00006 0.00000 -0.02608 -0.02667 1.83234 A27 1.86312 -0.00035 0.00000 -0.01844 -0.01919 1.84393 A28 2.22452 -0.00020 0.00000 0.00726 0.00711 2.23163 A29 1.99714 -0.00007 0.00000 0.01242 0.01125 2.00839 A30 1.90256 0.00038 0.00000 0.01234 0.01237 1.91493 A31 1.45790 -0.00011 0.00000 0.02574 0.02461 1.48251 A32 2.21475 0.00009 0.00000 -0.02108 -0.02237 2.19238 A33 1.90287 -0.00009 0.00000 -0.01144 -0.01185 1.89102 A34 1.99576 0.00000 0.00000 -0.01451 -0.01602 1.97973 A35 2.10116 -0.00022 0.00000 0.00309 0.00312 2.10428 A36 2.06330 0.00040 0.00000 -0.00289 -0.00304 2.06027 A37 2.09161 -0.00011 0.00000 0.00036 0.00049 2.09210 A38 2.07049 -0.00032 0.00000 0.00393 0.00358 2.07407 A39 2.09782 0.00012 0.00000 -0.00273 -0.00253 2.09529 A40 2.09095 0.00019 0.00000 -0.00014 0.00003 2.09098 A41 1.51156 0.00059 0.00000 0.04041 0.03973 1.55130 A42 1.56494 -0.00043 0.00000 -0.04589 -0.04609 1.51885 A43 1.86830 0.00006 0.00000 0.00409 0.00419 1.87249 A44 1.86908 -0.00014 0.00000 -0.00293 -0.00289 1.86619 A45 1.87610 -0.00020 0.00000 -0.00025 -0.00054 1.87557 A46 1.91635 0.00008 0.00000 0.00473 0.00516 1.92151 A47 1.91665 0.00012 0.00000 0.00377 0.00404 1.92069 A48 1.91549 -0.00004 0.00000 -0.00289 -0.00280 1.91269 A49 1.91739 0.00023 0.00000 -0.00294 -0.00355 1.91384 A50 1.92135 -0.00019 0.00000 -0.00236 -0.00229 1.91906 A51 1.76744 0.00008 0.00000 -0.03512 -0.03567 1.73178 D1 -1.23685 0.00013 0.00000 -0.04745 -0.04709 -1.28394 D2 -1.35029 0.00005 0.00000 -0.06767 -0.06673 -1.41702 D3 -3.02705 0.00012 0.00000 -0.05234 -0.05187 -3.07892 D4 0.53893 -0.00008 0.00000 -0.09654 -0.09633 0.44261 D5 0.94201 -0.00004 0.00000 -0.06099 -0.06184 0.88017 D6 0.82857 -0.00012 0.00000 -0.08122 -0.08148 0.74709 D7 -0.84819 -0.00004 0.00000 -0.06588 -0.06662 -0.91481 D8 2.71779 -0.00025 0.00000 -0.11008 -0.11108 2.60671 D9 2.93707 0.00011 0.00000 -0.05796 -0.05786 2.87921 D10 2.82363 0.00002 0.00000 -0.07818 -0.07751 2.74613 D11 1.14687 0.00010 0.00000 -0.06284 -0.06265 1.08423 D12 -1.57033 -0.00010 0.00000 -0.10704 -0.10710 -1.67743 D13 0.03212 0.00013 0.00000 0.12318 0.12334 0.15546 D14 2.19509 -0.00034 0.00000 0.11899 0.11933 2.31442 D15 -2.05229 -0.00012 0.00000 0.12359 0.12396 -1.92833 D16 -2.11755 0.00016 0.00000 0.13241 0.13220 -1.98535 D17 0.04543 -0.00031 0.00000 0.12822 0.12819 0.17362 D18 2.08123 -0.00009 0.00000 0.13283 0.13282 2.21405 D19 2.12774 0.00024 0.00000 0.13790 0.13786 2.26560 D20 -1.99247 -0.00023 0.00000 0.13371 0.13385 -1.85862 D21 0.04333 -0.00001 0.00000 0.13832 0.13848 0.18181 D22 -1.80642 0.00046 0.00000 -0.09607 -0.09519 -1.90161 D23 0.37993 0.00044 0.00000 -0.10678 -0.10742 0.27251 D24 2.45586 0.00030 0.00000 -0.10795 -0.10805 2.34781 D25 1.13669 0.00035 0.00000 0.05627 0.05661 1.19330 D26 -0.89416 0.00011 0.00000 0.06353 0.06363 -0.83053 D27 -3.11108 0.00021 0.00000 0.04559 0.04588 -3.06520 D28 1.14126 -0.00002 0.00000 0.05285 0.05290 1.19416 D29 -0.98547 0.00051 0.00000 0.05271 0.05302 -0.93246 D30 -3.01632 0.00028 0.00000 0.05997 0.06004 -2.95628 D31 -0.58396 0.00002 0.00000 0.02452 0.02516 -0.55881 D32 2.79128 0.00005 0.00000 0.01940 0.01992 2.81119 D33 1.13018 0.00011 0.00000 -0.03411 -0.03402 1.09616 D34 -1.77777 0.00014 0.00000 -0.03923 -0.03926 -1.81703 D35 1.54549 0.00011 0.00000 -0.03567 -0.03604 1.50945 D36 -1.36246 0.00014 0.00000 -0.04079 -0.04128 -1.40374 D37 2.99607 -0.00005 0.00000 -0.01849 -0.01846 2.97761 D38 0.08813 -0.00002 0.00000 -0.02361 -0.02370 0.06443 D39 3.00141 0.00006 0.00000 -0.04628 -0.04666 2.95475 D40 0.82018 0.00004 0.00000 -0.04439 -0.04380 0.77638 D41 -1.17748 0.00001 0.00000 -0.04552 -0.04581 -1.22329 D42 -0.59484 0.00015 0.00000 -0.09381 -0.09390 -0.68874 D43 -2.77607 0.00014 0.00000 -0.09193 -0.09104 -2.86711 D44 1.50945 0.00010 0.00000 -0.09306 -0.09305 1.41641 D45 -2.77721 -0.00004 0.00000 0.02291 0.02258 -2.75462 D46 0.61282 -0.00033 0.00000 0.02034 0.01995 0.63276 D47 -0.10711 0.00007 0.00000 -0.02636 -0.02637 -0.13348 D48 -3.00028 -0.00022 0.00000 -0.02893 -0.02901 -3.02928 D49 -1.39987 0.00004 0.00000 -0.03855 -0.03741 -1.43728 D50 0.79249 0.00016 0.00000 -0.03630 -0.03693 0.75556 D51 2.80900 0.00017 0.00000 -0.03991 -0.03940 2.76960 D52 1.27407 -0.00003 0.00000 0.13043 0.13115 1.40522 D53 -0.08234 0.00015 0.00000 0.03303 0.03243 -0.04991 D54 1.78687 0.00022 0.00000 0.03907 0.03726 1.82412 D55 2.22507 -0.00001 0.00000 -0.06158 -0.06178 2.16329 D56 -0.31489 0.00001 0.00000 0.02212 0.02198 -0.29291 D57 -1.56234 0.00032 0.00000 0.00139 0.00232 -1.56002 D58 1.77007 0.00027 0.00000 0.08498 0.08525 1.85532 D59 -2.00798 0.00024 0.00000 0.00213 0.00333 -2.00465 D60 0.01455 0.00020 0.00000 0.11645 0.11636 0.13091 D61 2.51969 0.00017 0.00000 0.03360 0.03444 2.55412 D62 -2.50883 0.00001 0.00000 0.05603 0.05519 -2.45364 D63 -0.00369 -0.00002 0.00000 -0.02682 -0.02673 -0.03042 D64 1.94275 -0.00005 0.00000 -0.00238 -0.00337 1.93938 D65 -2.67072 -0.00006 0.00000 -0.01818 -0.01931 -2.69003 D66 -0.05888 0.00003 0.00000 0.03152 0.03154 -0.02733 D67 1.61125 -0.00026 0.00000 -0.02458 -0.02508 1.58617 D68 0.06477 0.00001 0.00000 0.01134 0.01110 0.07586 D69 -2.07921 -0.00024 0.00000 -0.09880 -0.09880 -2.17801 D70 2.65750 0.00003 0.00000 -0.06288 -0.06263 2.59487 D71 -0.00857 0.00027 0.00000 0.01062 0.01044 0.00187 D72 2.90032 0.00023 0.00000 0.01536 0.01531 2.91563 D73 -2.90313 0.00000 0.00000 0.00766 0.00743 -2.89570 D74 0.00575 -0.00004 0.00000 0.01240 0.01230 0.01806 D75 -1.60704 -0.00046 0.00000 -0.02011 -0.01913 -1.62617 D76 2.59325 -0.00035 0.00000 -0.01916 -0.01835 2.57490 D77 0.47831 -0.00024 0.00000 -0.02167 -0.02143 0.45688 D78 -0.10000 0.00002 0.00000 0.00795 0.00799 -0.09201 D79 -2.18290 0.00013 0.00000 0.00890 0.00877 -2.17413 D80 1.98534 0.00025 0.00000 0.00640 0.00569 1.99104 D81 0.09786 -0.00005 0.00000 -0.02441 -0.02433 0.07353 D82 2.18131 -0.00008 0.00000 -0.02049 -0.02003 2.16129 D83 -1.98701 -0.00020 0.00000 -0.02714 -0.02688 -2.01389 D84 -1.55437 -0.00009 0.00000 -0.02958 -0.02796 -1.58233 D85 0.50554 -0.00012 0.00000 -0.02939 -0.02832 0.47722 D86 2.61688 -0.00014 0.00000 -0.03638 -0.03551 2.58137 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.201541 0.001800 NO RMS Displacement 0.049826 0.001200 NO Predicted change in Energy=-2.282077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646457 -0.368341 1.631905 2 6 0 1.076424 -1.395230 0.606127 3 6 0 1.276944 1.167391 -0.317600 4 6 0 0.878829 1.090929 1.142726 5 1 0 -0.404082 -0.540633 1.890750 6 1 0 1.210355 -0.540942 2.559259 7 1 0 -0.004633 1.716997 1.313490 8 1 0 1.690201 1.546742 1.726387 9 6 0 -0.847206 -0.870618 -0.735215 10 1 0 -0.682360 -1.800282 -1.254128 11 6 0 -0.619461 0.418064 -1.201344 12 1 0 -0.344041 0.681407 -2.210022 13 1 0 1.273140 2.166159 -0.751880 14 1 0 0.879250 -2.433203 0.872597 15 6 0 2.151362 0.212051 -0.825055 16 1 0 2.733807 0.415580 -1.721410 17 6 0 2.043003 -1.108012 -0.343063 18 1 0 2.556508 -1.916581 -0.860048 19 8 0 -1.588515 1.263038 -0.650847 20 8 0 -1.923369 -0.868494 0.138919 21 6 0 -2.364780 0.484479 0.251373 22 1 0 -3.429514 0.548079 -0.014480 23 1 0 -2.213615 0.837980 1.279775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513801 0.000000 3 C 2.560578 2.731392 0.000000 4 C 1.556523 2.551072 1.515551 0.000000 5 H 1.095590 2.138338 3.258835 2.206218 0.000000 6 H 1.098980 2.135994 3.346514 2.186203 1.747373 7 H 2.207700 3.369718 2.145918 1.096186 2.364251 8 H 2.183088 3.207320 2.119569 1.098522 2.961449 9 C 2.843689 2.403075 2.973197 3.217690 2.683456 10 H 3.485025 2.591898 3.677369 4.067103 3.399177 11 C 3.201294 3.070995 2.222351 2.862216 3.244462 12 H 4.104079 3.776352 2.538707 3.592219 4.279406 13 H 3.535372 3.816591 1.089106 2.213850 4.138030 14 H 2.212329 1.089621 3.813005 3.534470 2.503078 15 C 2.939090 2.405644 1.390968 2.502785 3.804264 16 H 4.026945 3.382806 2.158321 3.478551 4.879384 17 C 2.529418 1.384821 2.401032 2.897967 3.361557 18 H 3.500739 2.147585 3.382664 3.983821 4.269100 19 O 3.587123 3.968409 2.886357 3.055210 3.334040 20 O 3.013830 3.081314 3.820372 3.563605 2.341930 21 C 3.420632 3.937136 3.748634 3.418083 2.753679 22 H 4.490429 4.946219 4.756698 4.493955 3.737437 23 H 3.123974 4.033037 3.852807 3.105796 2.355477 6 7 8 9 10 6 H 0.000000 7 H 2.850688 0.000000 8 H 2.298338 1.752693 0.000000 9 C 3.898180 3.406299 4.282704 0.000000 10 H 4.439620 4.407179 5.071005 1.077367 0.000000 11 C 4.290694 2.896486 3.896160 1.389189 2.219866 12 H 5.162977 3.688195 4.514671 2.199321 2.680854 13 H 4.277380 2.469859 2.588324 3.703804 4.450719 14 H 2.556387 4.266122 4.150490 2.829732 2.713332 15 C 3.592503 3.389182 2.916149 3.189304 3.501938 16 H 4.643272 4.289913 3.775704 3.930718 4.098609 17 C 3.072189 3.862338 3.384496 2.926337 2.955821 18 H 3.923795 4.948393 4.408485 3.562989 3.264826 19 O 4.625235 2.563861 4.059767 2.260341 3.250999 20 O 3.973106 3.427234 4.627236 1.386449 2.085404 21 C 4.377148 2.866616 4.443754 2.261122 3.212040 22 H 5.416502 3.854826 5.499039 3.033228 3.820783 23 H 3.906671 2.377690 3.992692 2.974317 3.965581 11 12 13 14 15 11 C 0.000000 12 H 1.078256 0.000000 13 H 2.615300 2.635516 0.000000 14 H 3.831069 4.549701 4.893691 0.000000 15 C 2.803836 2.892311 2.143635 3.390820 0.000000 16 H 3.393358 3.127707 2.477512 4.275959 1.088172 17 C 3.186576 3.519309 3.388218 2.142027 1.409477 18 H 3.956492 4.121305 4.281064 2.466201 2.167128 19 O 1.398604 2.077989 3.002484 4.698185 3.888651 20 O 2.269739 3.227072 4.496701 3.292609 4.324380 21 C 2.271770 3.190710 4.131468 4.407099 4.650641 22 H 3.053187 3.789238 5.027614 5.314170 5.649436 23 H 2.978860 3.962134 4.248428 4.520204 4.886218 16 17 18 19 20 16 H 0.000000 17 C 2.167576 0.000000 18 H 2.492460 1.088460 0.000000 19 O 4.532853 4.347934 5.228284 0.000000 20 O 5.176771 4.002722 4.708048 2.297669 0.000000 21 C 5.467377 4.724186 5.587434 1.422231 1.427594 22 H 6.396694 5.727045 6.528552 2.074947 2.073326 23 H 5.801940 4.953714 5.909359 2.073336 2.073125 21 22 23 21 C 0.000000 22 H 1.099264 0.000000 23 H 1.097918 1.799319 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780063 0.948870 1.308945 2 6 0 -1.291628 1.356745 -0.056167 3 6 0 -1.073604 -1.351545 0.223364 4 6 0 -0.774821 -0.595566 1.502473 5 1 0 0.218850 1.373691 1.457325 6 1 0 -1.415018 1.414733 2.075471 7 1 0 0.177176 -0.944682 1.918939 8 1 0 -1.545556 -0.874420 2.233882 9 6 0 0.760718 0.607239 -1.056610 10 1 0 0.495843 1.186715 -1.925385 11 6 0 0.745033 -0.774753 -0.916249 12 1 0 0.568066 -1.484380 -1.708555 13 1 0 -0.903375 -2.426475 0.264580 14 1 0 -1.259166 2.425168 -0.267570 15 6 0 -2.044003 -0.852565 -0.639269 16 1 0 -2.539308 -1.507560 -1.353252 17 6 0 -2.151658 0.545954 -0.777760 18 1 0 -2.744042 0.965272 -1.588932 19 8 0 1.790845 -1.142570 -0.063558 20 8 0 1.774357 1.144974 -0.278396 21 6 0 2.395863 0.056349 0.404723 22 1 0 3.472350 0.048026 0.182262 23 1 0 2.237547 0.160307 1.486182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070927 1.0257006 0.9603835 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 652.0203877724 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= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998777 0.048522 0.000190 -0.009507 Ang= 5.67 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=164758057. 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) = -500.487699936 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -0.000125628 0.000145236 -0.000763758 2 6 -0.001783904 0.000475090 0.000685733 3 6 0.002403979 -0.002260216 -0.003963163 4 6 -0.002569626 0.000194682 0.000007651 5 1 0.000315541 -0.000533737 0.000887364 6 1 0.000618284 0.000200321 -0.000334138 7 1 0.000366747 -0.000461278 0.000491319 8 1 -0.000032325 0.000201884 -0.000374270 9 6 0.002304650 -0.002753415 -0.000069457 10 1 -0.000094924 0.000155534 0.000328081 11 6 -0.002589365 0.002140734 0.004562776 12 1 0.002725506 0.000547789 -0.000057341 13 1 0.000048298 -0.000058655 -0.000059776 14 1 0.000184827 0.000147461 -0.000566573 15 6 0.002254380 -0.001843305 0.001528594 16 1 0.000011711 -0.000091129 0.000050812 17 6 0.000453778 0.002635495 -0.001104819 18 1 -0.000193202 0.000072755 -0.000201824 19 8 -0.003129722 0.000555655 0.000002043 20 8 -0.001209816 0.000442697 -0.000325063 21 6 -0.000104106 0.000054021 -0.000659745 22 1 -0.000006625 0.000132244 -0.000123112 23 1 0.000151543 -0.000099860 0.000058666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562776 RMS 0.001346728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003906129 RMS 0.000871812 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02149 -0.00120 0.00158 0.00263 0.00457 Eigenvalues --- 0.00612 0.00828 0.01014 0.01072 0.01361 Eigenvalues --- 0.01522 0.01784 0.01949 0.02063 0.02227 Eigenvalues --- 0.02532 0.02849 0.03169 0.03441 0.03865 Eigenvalues --- 0.04309 0.04578 0.04997 0.05907 0.05965 Eigenvalues --- 0.06250 0.06309 0.06536 0.06986 0.07451 Eigenvalues --- 0.07831 0.10092 0.10388 0.10674 0.12135 Eigenvalues --- 0.12462 0.14345 0.15023 0.17148 0.18078 Eigenvalues --- 0.20272 0.22275 0.23506 0.25297 0.26922 Eigenvalues --- 0.27850 0.28458 0.28889 0.30089 0.30694 Eigenvalues --- 0.31118 0.31525 0.32235 0.33187 0.34496 Eigenvalues --- 0.34756 0.35260 0.35917 0.36239 0.41231 Eigenvalues --- 0.45945 0.52048 0.53466 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D69 D65 1 0.47511 0.26968 -0.22711 0.21453 -0.20318 A31 D42 D58 D44 D70 1 0.17622 0.17272 -0.16598 0.16017 0.15715 RFO step: Lambda0=4.436810235D-07 Lambda=-1.85805256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.04098879 RMS(Int)= 0.00122761 Iteration 2 RMS(Cart)= 0.00129390 RMS(Int)= 0.00044833 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00044832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86067 -0.00110 0.00000 -0.00254 -0.00205 2.85861 R2 2.94140 0.00025 0.00000 -0.00057 -0.00016 2.94124 R3 2.07037 0.00067 0.00000 0.00044 0.00083 2.07120 R4 2.07677 0.00000 0.00000 0.00017 0.00017 2.07694 R5 4.54115 0.00042 0.00000 0.07125 0.07053 4.61168 R6 4.89798 -0.00059 0.00000 0.03816 0.03814 4.93612 R7 2.05909 -0.00013 0.00000 -0.00075 -0.00065 2.05843 R8 2.61693 0.00134 0.00000 0.00192 0.00184 2.61877 R9 2.86398 0.00391 0.00000 0.01231 0.01220 2.87618 R10 2.05811 -0.00003 0.00000 -0.00002 -0.00002 2.05809 R11 2.62855 -0.00081 0.00000 0.00106 0.00092 2.62947 R12 2.07149 0.00076 0.00000 0.00096 0.00121 2.07270 R13 2.07591 -0.00014 0.00000 0.00055 0.00055 2.07645 R14 4.45121 0.00050 0.00000 -0.14504 -0.14507 4.30614 R15 4.84499 -0.00111 0.00000 0.17366 0.17436 5.01935 R16 2.03593 0.00027 0.00000 -0.00268 -0.00255 2.03338 R17 2.62519 0.00150 0.00000 0.00515 0.00565 2.63084 R18 2.62001 0.00055 0.00000 -0.00428 -0.00446 2.61554 R19 5.12746 -0.00041 0.00000 0.07958 0.07973 5.20718 R20 2.03761 0.00088 0.00000 0.00171 0.00171 2.03932 R21 2.64298 0.00010 0.00000 0.00062 0.00050 2.64348 R22 2.05635 -0.00005 0.00000 -0.00064 -0.00064 2.05570 R23 2.66352 -0.00344 0.00000 -0.00712 -0.00736 2.65616 R24 2.05689 -0.00005 0.00000 0.00037 0.00037 2.05727 R25 2.68763 -0.00079 0.00000 -0.00027 -0.00093 2.68669 R26 2.69776 0.00000 0.00000 -0.00044 -0.00084 2.69692 R27 2.07731 0.00004 0.00000 -0.00207 -0.00207 2.07524 R28 2.07476 -0.00012 0.00000 -0.00332 -0.00387 2.07089 A1 1.96125 -0.00089 0.00000 -0.01081 -0.01197 1.94927 A2 1.90262 0.00035 0.00000 0.00842 0.00914 1.91176 A3 1.89602 0.00004 0.00000 0.00983 0.01003 1.90604 A4 1.94425 0.00069 0.00000 -0.00266 -0.00253 1.94172 A5 1.91329 0.00016 0.00000 0.00389 0.00462 1.91791 A6 1.84206 -0.00033 0.00000 -0.00810 -0.00866 1.83340 A7 1.57357 -0.00068 0.00000 -0.02381 -0.02381 1.54977 A8 1.98189 -0.00040 0.00000 -0.02224 -0.02274 1.95915 A9 2.01428 0.00071 0.00000 0.00798 0.00811 2.02239 A10 2.12000 0.00017 0.00000 0.00751 0.00728 2.12728 A11 1.77176 -0.00007 0.00000 0.00885 0.00909 1.78084 A12 1.70203 0.00125 0.00000 -0.00721 -0.00736 1.69467 A13 1.58490 0.00051 0.00000 -0.02330 -0.02309 1.56181 A14 2.08461 -0.00107 0.00000 -0.00670 -0.00688 2.07773 A15 2.01481 -0.00011 0.00000 -0.00579 -0.00591 2.00890 A16 2.07375 0.00017 0.00000 -0.01974 -0.02045 2.05330 A17 2.07896 -0.00016 0.00000 0.00126 0.00061 2.07957 A18 1.97071 -0.00028 0.00000 0.00211 0.00142 1.97213 A19 1.94569 -0.00146 0.00000 -0.00808 -0.00738 1.93830 A20 1.90953 0.00051 0.00000 -0.00314 -0.00294 1.90659 A21 1.91028 0.00275 0.00000 0.02738 0.02688 1.93716 A22 1.87234 -0.00112 0.00000 -0.02052 -0.02047 1.85187 A23 1.84993 -0.00042 0.00000 0.00152 0.00158 1.85151 A24 2.19359 0.00091 0.00000 0.08145 0.08175 2.27534 A25 1.85189 0.00129 0.00000 -0.04774 -0.04822 1.80367 A26 1.83234 0.00003 0.00000 -0.03226 -0.03222 1.80012 A27 1.84393 0.00112 0.00000 0.03698 0.03642 1.88035 A28 2.23163 0.00041 0.00000 0.00902 0.00888 2.24051 A29 2.00839 0.00073 0.00000 0.00199 0.00191 2.01029 A30 1.91493 -0.00129 0.00000 -0.00284 -0.00262 1.91232 A31 1.48251 0.00026 0.00000 0.00405 0.00385 1.48636 A32 2.19238 -0.00047 0.00000 -0.01465 -0.01418 2.17820 A33 1.89102 0.00073 0.00000 -0.00038 -0.00173 1.88929 A34 1.97973 -0.00006 0.00000 -0.00437 -0.00397 1.97576 A35 2.10428 0.00050 0.00000 0.00522 0.00518 2.10945 A36 2.06027 -0.00117 0.00000 -0.01222 -0.01241 2.04786 A37 2.09210 0.00044 0.00000 0.00330 0.00343 2.09553 A38 2.07407 0.00171 0.00000 0.01274 0.01259 2.08666 A39 2.09529 -0.00061 0.00000 -0.00705 -0.00703 2.08826 A40 2.09098 -0.00106 0.00000 -0.00206 -0.00207 2.08891 A41 1.55130 -0.00257 0.00000 -0.06853 -0.06859 1.48270 A42 1.51885 0.00158 0.00000 0.04091 0.04030 1.55915 A43 1.87249 -0.00046 0.00000 -0.00444 -0.00527 1.86722 A44 1.86619 0.00035 0.00000 0.00089 -0.00016 1.86603 A45 1.87557 0.00062 0.00000 -0.00135 -0.00193 1.87363 A46 1.92151 -0.00017 0.00000 -0.00121 -0.00071 1.92081 A47 1.92069 -0.00064 0.00000 0.00671 0.00607 1.92676 A48 1.91269 0.00009 0.00000 -0.00072 -0.00065 1.91204 A49 1.91384 -0.00039 0.00000 -0.00170 -0.00120 1.91264 A50 1.91906 0.00049 0.00000 -0.00174 -0.00160 1.91746 A51 1.73178 0.00032 0.00000 0.03251 0.03262 1.76440 D1 -1.28394 -0.00060 0.00000 -0.03381 -0.03324 -1.31718 D2 -1.41702 -0.00003 0.00000 -0.01293 -0.01285 -1.42987 D3 -3.07892 -0.00027 0.00000 -0.03293 -0.03250 -3.11142 D4 0.44261 0.00047 0.00000 -0.05631 -0.05614 0.38647 D5 0.88017 -0.00008 0.00000 -0.03859 -0.03819 0.84198 D6 0.74709 0.00050 0.00000 -0.01771 -0.01779 0.72930 D7 -0.91481 0.00025 0.00000 -0.03771 -0.03745 -0.95226 D8 2.60671 0.00099 0.00000 -0.06109 -0.06108 2.54563 D9 2.87921 -0.00026 0.00000 -0.03849 -0.03814 2.84107 D10 2.74613 0.00032 0.00000 -0.01761 -0.01774 2.72838 D11 1.08423 0.00007 0.00000 -0.03760 -0.03740 1.04683 D12 -1.67743 0.00081 0.00000 -0.06099 -0.06104 -1.73847 D13 0.15546 -0.00114 0.00000 0.07096 0.07094 0.22639 D14 2.31442 0.00116 0.00000 0.10253 0.10195 2.41637 D15 -1.92833 0.00010 0.00000 0.09764 0.09773 -1.83060 D16 -1.98535 -0.00146 0.00000 0.06983 0.06958 -1.91577 D17 0.17362 0.00085 0.00000 0.10140 0.10059 0.27421 D18 2.21405 -0.00022 0.00000 0.09652 0.09637 2.31042 D19 2.26560 -0.00157 0.00000 0.07896 0.07887 2.34447 D20 -1.85862 0.00074 0.00000 0.11053 0.10988 -1.74874 D21 0.18181 -0.00033 0.00000 0.10564 0.10566 0.28747 D22 -1.90161 -0.00032 0.00000 -0.01527 -0.01564 -1.91725 D23 0.27251 -0.00073 0.00000 -0.02489 -0.02616 0.24635 D24 2.34781 -0.00037 0.00000 -0.02652 -0.02714 2.32067 D25 1.19330 -0.00160 0.00000 -0.04191 -0.04248 1.15082 D26 -0.83053 -0.00064 0.00000 -0.04052 -0.04032 -0.87084 D27 -3.06520 -0.00103 0.00000 -0.03825 -0.03874 -3.10393 D28 1.19416 -0.00007 0.00000 -0.03685 -0.03658 1.15758 D29 -0.93246 -0.00177 0.00000 -0.04516 -0.04586 -0.97832 D30 -2.95628 -0.00082 0.00000 -0.04377 -0.04371 -2.99999 D31 -0.55881 -0.00024 0.00000 0.02811 0.02837 -0.53043 D32 2.81119 -0.00030 0.00000 0.01054 0.01071 2.82190 D33 1.09616 -0.00023 0.00000 -0.00327 -0.00327 1.09289 D34 -1.81703 -0.00029 0.00000 -0.02084 -0.02094 -1.83796 D35 1.50945 -0.00030 0.00000 -0.01288 -0.01305 1.49639 D36 -1.40374 -0.00036 0.00000 -0.03044 -0.03072 -1.43446 D37 2.97761 0.00014 0.00000 0.00055 0.00073 2.97834 D38 0.06443 0.00008 0.00000 -0.01701 -0.01694 0.04749 D39 2.95475 0.00017 0.00000 -0.02439 -0.02460 2.93015 D40 0.77638 0.00018 0.00000 -0.03619 -0.03682 0.73956 D41 -1.22329 -0.00013 0.00000 -0.04088 -0.04099 -1.26428 D42 -0.68874 -0.00009 0.00000 -0.07245 -0.07254 -0.76127 D43 -2.86711 -0.00008 0.00000 -0.08425 -0.08476 -2.95187 D44 1.41641 -0.00039 0.00000 -0.08893 -0.08892 1.32748 D45 -2.75462 -0.00010 0.00000 0.02741 0.02712 -2.72750 D46 0.63276 0.00087 0.00000 0.04385 0.04334 0.67610 D47 -0.13348 -0.00035 0.00000 -0.02477 -0.02502 -0.15851 D48 -3.02928 0.00062 0.00000 -0.00833 -0.00880 -3.03809 D49 -1.43728 -0.00032 0.00000 0.00881 0.00957 -1.42770 D50 0.75556 0.00031 0.00000 0.02594 0.02613 0.78169 D51 2.76960 0.00012 0.00000 0.01608 0.01615 2.78575 D52 1.40522 -0.00063 0.00000 -0.01083 -0.01136 1.39386 D53 -0.04991 -0.00027 0.00000 -0.04228 -0.03983 -0.08974 D54 1.82412 -0.00064 0.00000 -0.04407 -0.04436 1.77976 D55 2.16329 -0.00013 0.00000 -0.04516 -0.04561 2.11767 D56 -0.29291 -0.00022 0.00000 -0.00531 -0.00484 -0.29775 D57 -1.56002 -0.00082 0.00000 -0.02938 -0.02938 -1.58940 D58 1.85532 -0.00141 0.00000 -0.02703 -0.02673 1.82859 D59 -2.00465 -0.00108 0.00000 -0.05486 -0.05438 -2.05903 D60 0.13091 -0.00083 0.00000 0.01418 0.01423 0.14514 D61 2.55412 -0.00050 0.00000 -0.01365 -0.01342 2.54071 D62 -2.45364 -0.00068 0.00000 -0.00197 -0.00225 -2.45589 D63 -0.03042 -0.00035 0.00000 -0.02981 -0.02990 -0.06032 D64 1.93938 -0.00002 0.00000 -0.04127 -0.04140 1.89797 D65 -2.69003 0.00011 0.00000 -0.03804 -0.03805 -2.72808 D66 -0.02733 -0.00003 0.00000 -0.02142 -0.02125 -0.04859 D67 1.58617 0.00146 0.00000 0.09043 0.09002 1.67619 D68 0.07586 0.00059 0.00000 0.06883 0.06874 0.14460 D69 -2.17801 0.00150 0.00000 0.06140 0.06112 -2.11689 D70 2.59487 0.00063 0.00000 0.03980 0.03984 2.63471 D71 0.00187 -0.00120 0.00000 -0.02680 -0.02693 -0.02506 D72 2.91563 -0.00108 0.00000 -0.00995 -0.00991 2.90571 D73 -2.89570 -0.00025 0.00000 -0.01077 -0.01112 -2.90683 D74 0.01806 -0.00013 0.00000 0.00607 0.00589 0.02395 D75 -1.62617 0.00157 0.00000 -0.02260 -0.02223 -1.64840 D76 2.57490 0.00119 0.00000 -0.02024 -0.01990 2.55500 D77 0.45688 0.00110 0.00000 -0.02165 -0.02140 0.43547 D78 -0.09201 -0.00060 0.00000 -0.08140 -0.08130 -0.17331 D79 -2.17413 -0.00098 0.00000 -0.07905 -0.07897 -2.25310 D80 1.99104 -0.00107 0.00000 -0.08046 -0.08047 1.91057 D81 0.07353 0.00043 0.00000 0.06353 0.06346 0.13699 D82 2.16129 0.00064 0.00000 0.06087 0.06111 2.22240 D83 -2.01389 0.00106 0.00000 0.05721 0.05798 -1.95591 D84 -1.58233 0.00025 0.00000 0.04241 0.04341 -1.53891 D85 0.47722 0.00038 0.00000 0.04376 0.04396 0.52118 D86 2.58137 0.00055 0.00000 0.04070 0.04140 2.62277 Item Value Threshold Converged? Maximum Force 0.003906 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.149327 0.001800 NO RMS Displacement 0.041027 0.001200 NO Predicted change in Energy=-1.117531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632426 -0.352847 1.625506 2 6 0 1.091374 -1.389417 0.623911 3 6 0 1.271764 1.151365 -0.353990 4 6 0 0.907903 1.094175 1.122776 5 1 0 -0.431001 -0.501318 1.845422 6 1 0 1.147685 -0.520907 2.581653 7 1 0 0.062151 1.756259 1.344976 8 1 0 1.769222 1.508100 1.665163 9 6 0 -0.860893 -0.859794 -0.741260 10 1 0 -0.658664 -1.770533 -1.277426 11 6 0 -0.619958 0.451226 -1.142929 12 1 0 -0.299651 0.743652 -2.131098 13 1 0 1.269693 2.148468 -0.792061 14 1 0 0.904189 -2.427740 0.894779 15 6 0 2.167099 0.201321 -0.835592 16 1 0 2.755257 0.392009 -1.730627 17 6 0 2.051996 -1.106679 -0.334049 18 1 0 2.572101 -1.922926 -0.832455 19 8 0 -1.640508 1.260351 -0.632406 20 8 0 -1.973145 -0.895497 0.081732 21 6 0 -2.407016 0.453370 0.252231 22 1 0 -3.473844 0.530508 0.003428 23 1 0 -2.243477 0.763414 1.290526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512714 0.000000 3 C 2.567063 2.728444 0.000000 4 C 1.556437 2.539834 1.522007 0.000000 5 H 1.096031 2.144395 3.235458 2.204649 0.000000 6 H 1.099069 2.142483 3.380812 2.189590 1.742030 7 H 2.202780 3.387405 2.171531 1.096825 2.364382 8 H 2.181055 3.152663 2.109906 1.098811 2.985169 9 C 2.844042 2.440397 2.956851 3.228198 2.646551 10 H 3.479047 2.612081 3.621709 4.052365 3.378597 11 C 3.143124 3.072189 2.165925 2.807341 3.142178 12 H 4.022829 3.751667 2.407008 3.488374 4.168922 13 H 3.536568 3.814892 1.089093 2.215632 4.107315 14 H 2.216528 1.089276 3.808481 3.529289 2.529339 15 C 2.952851 2.412008 1.391455 2.493586 3.798903 16 H 4.040402 3.389076 2.161597 3.470974 4.872206 17 C 2.534423 1.385793 2.389126 2.876638 3.358843 18 H 3.502722 2.144338 3.372102 3.961740 4.267389 19 O 3.587033 4.007840 2.927580 3.098820 3.272006 20 O 3.076802 3.151062 3.861209 3.652808 2.375750 21 C 3.431338 3.971491 3.793169 3.486713 2.711886 22 H 4.502544 4.991225 4.799376 4.557452 3.703580 23 H 3.103074 4.024958 3.900239 3.173128 2.278711 6 7 8 9 10 6 H 0.000000 7 H 2.809490 0.000000 8 H 2.311521 1.754478 0.000000 9 C 3.897560 3.471041 4.279637 0.000000 10 H 4.440378 4.453632 5.030198 1.076019 0.000000 11 C 4.235813 2.891030 3.835432 1.392179 2.226163 12 H 5.089588 3.638594 4.390468 2.194922 2.679323 13 H 4.303765 2.485742 2.587962 3.686681 4.394623 14 H 2.557508 4.291568 4.102756 2.872383 2.755522 15 C 3.638459 3.406393 2.849518 3.209922 3.473955 16 H 4.691850 4.309679 3.708007 3.952518 4.066550 17 C 3.108412 3.869758 3.303616 2.951558 2.945902 18 H 3.956103 4.957566 4.319103 3.594998 3.264822 19 O 4.612708 2.656128 4.119037 2.261563 3.250589 20 O 4.016155 3.573518 4.721212 1.384087 2.083474 21 C 4.360197 2.998066 4.533188 2.258744 3.215950 22 H 5.395484 3.975611 5.586304 3.052051 3.854947 23 H 3.849216 2.510902 4.098373 2.945250 3.940419 11 12 13 14 15 11 C 0.000000 12 H 1.079161 0.000000 13 H 2.564082 2.495870 0.000000 14 H 3.842359 4.545645 4.890879 0.000000 15 C 2.815066 2.838541 2.144438 3.391325 0.000000 16 H 3.426510 3.101047 2.484543 4.274364 1.087832 17 C 3.196982 3.490467 3.379017 2.138382 1.405582 18 H 3.990267 4.128447 4.274827 2.453590 2.162513 19 O 1.398870 2.076283 3.046885 4.733898 3.957361 20 O 2.268165 3.222423 4.532685 3.359742 4.380196 21 C 2.267168 3.194606 4.181159 4.435960 4.708441 22 H 3.076538 3.831075 5.074618 5.358442 5.712492 23 H 2.941934 3.935271 4.312529 4.499764 4.928439 16 17 18 19 20 16 H 0.000000 17 C 2.165888 0.000000 18 H 2.489816 1.088658 0.000000 19 O 4.613334 4.396185 5.283876 0.000000 20 O 5.224950 4.052066 4.748749 2.295282 0.000000 21 C 5.530330 4.760281 5.622716 1.421737 1.427150 22 H 6.467444 5.773143 6.578107 2.073181 2.071646 23 H 5.852576 4.958587 5.908744 2.075618 2.070325 21 22 23 21 C 0.000000 22 H 1.098169 0.000000 23 H 1.095869 1.795737 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764864 0.907917 1.334932 2 6 0 -1.299894 1.370584 -0.002224 3 6 0 -1.093367 -1.345743 0.150486 4 6 0 -0.821203 -0.641449 1.472000 5 1 0 0.256478 1.281850 1.470279 6 1 0 -1.349046 1.375945 2.139689 7 1 0 0.090364 -1.028786 1.943212 8 1 0 -1.649399 -0.915979 2.139916 9 6 0 0.776360 0.613049 -1.037042 10 1 0 0.486502 1.187969 -1.899171 11 6 0 0.730944 -0.767566 -0.863828 12 1 0 0.505954 -1.479049 -1.643418 13 1 0 -0.937224 -2.423538 0.160618 14 1 0 -1.264944 2.444273 -0.182477 15 6 0 -2.077464 -0.811185 -0.675316 16 1 0 -2.585974 -1.430836 -1.410726 17 6 0 -2.161668 0.589566 -0.755735 18 1 0 -2.755925 1.049628 -1.543375 19 8 0 1.819019 -1.145479 -0.070032 20 8 0 1.827858 1.137654 -0.305716 21 6 0 2.424182 0.051283 0.402063 22 1 0 3.503921 0.031295 0.202712 23 1 0 2.246124 0.171090 1.476712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9272249 1.0085252 0.9422466 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 650.6731250431 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.011866 0.000757 0.004626 Ang= -1.46 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=164758057. 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) = -500.487450948 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.000340744 0.001651981 -0.001219569 2 6 -0.003674138 -0.000506047 -0.000392501 3 6 -0.003535241 0.001624648 0.003846097 4 6 0.001033757 0.000926004 0.002491852 5 1 0.000416501 -0.001422855 0.000518432 6 1 0.001449684 0.000761494 -0.000426165 7 1 0.000504238 -0.000510526 -0.001649962 8 1 -0.000698577 0.000078810 0.001149571 9 6 0.003036552 -0.001495985 0.001745296 10 1 0.000235644 -0.000312998 0.000146585 11 6 0.001842803 0.001320486 -0.005527852 12 1 -0.001980334 -0.000498074 -0.000642968 13 1 0.000404022 0.000180806 -0.000009628 14 1 -0.000117114 0.000129837 -0.000174470 15 6 -0.000407664 -0.002189940 -0.001554440 16 1 0.000082204 -0.000144209 0.000010245 17 6 0.000668758 -0.000550672 0.000183792 18 1 0.000036309 -0.000034084 0.000009907 19 8 -0.000247577 0.000333279 0.002298656 20 8 0.000410234 -0.000876138 -0.000443547 21 6 -0.000701117 0.000710133 -0.001372671 22 1 0.000164319 0.000199388 -0.000456041 23 1 0.000735992 0.000624662 0.001469382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005527852 RMS 0.001439274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002959418 RMS 0.000799409 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02178 -0.00159 0.00148 0.00252 0.00457 Eigenvalues --- 0.00644 0.00852 0.01008 0.01072 0.01367 Eigenvalues --- 0.01523 0.01784 0.01953 0.02063 0.02224 Eigenvalues --- 0.02545 0.02920 0.03330 0.03436 0.03886 Eigenvalues --- 0.04417 0.04653 0.04991 0.05903 0.05997 Eigenvalues --- 0.06256 0.06318 0.06534 0.07172 0.07482 Eigenvalues --- 0.07939 0.09851 0.10402 0.10701 0.12098 Eigenvalues --- 0.12411 0.14372 0.14958 0.17000 0.18031 Eigenvalues --- 0.20228 0.22236 0.23506 0.25276 0.26873 Eigenvalues --- 0.27910 0.28422 0.28876 0.30085 0.30708 Eigenvalues --- 0.31102 0.31493 0.32223 0.33179 0.34457 Eigenvalues --- 0.34750 0.35258 0.35916 0.36242 0.41230 Eigenvalues --- 0.45942 0.52060 0.53431 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D69 D42 1 0.44652 0.26634 -0.22830 0.20284 0.18933 D65 D44 D43 A31 D58 1 -0.18709 0.18062 0.17558 0.17350 -0.16431 RFO step: Lambda0=1.346354082D-04 Lambda=-1.99312005D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.03062024 RMS(Int)= 0.00100626 Iteration 2 RMS(Cart)= 0.00094919 RMS(Int)= 0.00043372 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00043372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85861 0.00079 0.00000 0.00020 0.00075 2.85936 R2 2.94124 -0.00123 0.00000 0.00225 0.00235 2.94358 R3 2.07120 -0.00054 0.00000 -0.00058 -0.00026 2.07093 R4 2.07694 0.00019 0.00000 -0.00026 -0.00026 2.07668 R5 4.61168 -0.00146 0.00000 -0.10313 -0.10395 4.50773 R6 4.93612 -0.00017 0.00000 -0.06777 -0.06758 4.86854 R7 2.05843 -0.00015 0.00000 0.00006 0.00010 2.05853 R8 2.61877 -0.00079 0.00000 0.00197 0.00204 2.62081 R9 2.87618 -0.00232 0.00000 -0.00379 -0.00392 2.87226 R10 2.05809 0.00017 0.00000 -0.00008 -0.00008 2.05801 R11 2.62947 0.00296 0.00000 -0.00341 -0.00321 2.62626 R12 2.07270 -0.00155 0.00000 -0.00241 -0.00179 2.07091 R13 2.07645 0.00005 0.00000 0.00002 0.00002 2.07647 R14 4.30614 -0.00001 0.00000 0.14745 0.14741 4.45355 R15 5.01935 0.00123 0.00000 -0.16835 -0.16746 4.85190 R16 2.03338 -0.00007 0.00000 0.00206 0.00181 2.03519 R17 2.63084 0.00202 0.00000 -0.00088 -0.00087 2.62997 R18 2.61554 -0.00004 0.00000 0.00841 0.00788 2.62343 R19 5.20718 -0.00021 0.00000 -0.09694 -0.09689 5.11029 R20 2.03932 -0.00013 0.00000 -0.00122 -0.00122 2.03809 R21 2.64348 0.00172 0.00000 -0.00478 -0.00504 2.63844 R22 2.05570 0.00001 0.00000 0.00035 0.00035 2.05605 R23 2.65616 -0.00002 0.00000 -0.00148 -0.00121 2.65496 R24 2.05727 0.00004 0.00000 -0.00027 -0.00027 2.05700 R25 2.68669 -0.00057 0.00000 0.00336 0.00304 2.68974 R26 2.69692 0.00108 0.00000 -0.00161 -0.00214 2.69478 R27 2.07524 -0.00004 0.00000 0.00090 0.00090 2.07613 R28 2.07089 0.00170 0.00000 0.00313 0.00231 2.07320 A1 1.94927 0.00169 0.00000 0.00790 0.00639 1.95566 A2 1.91176 -0.00097 0.00000 -0.00698 -0.00511 1.90665 A3 1.90604 -0.00023 0.00000 -0.00921 -0.00927 1.89677 A4 1.94172 -0.00041 0.00000 0.00500 0.00457 1.94629 A5 1.91791 -0.00079 0.00000 -0.00451 -0.00357 1.91433 A6 1.83340 0.00062 0.00000 0.00737 0.00661 1.84001 A7 1.54977 0.00098 0.00000 0.02913 0.02952 1.57928 A8 1.95915 0.00088 0.00000 0.03573 0.03605 1.99521 A9 2.02239 -0.00020 0.00000 -0.00249 -0.00233 2.02006 A10 2.12728 -0.00009 0.00000 -0.00888 -0.00990 2.11738 A11 1.78084 0.00034 0.00000 -0.01303 -0.01296 1.76789 A12 1.69467 -0.00127 0.00000 0.01939 0.01922 1.71389 A13 1.56181 -0.00077 0.00000 0.01695 0.01693 1.57874 A14 2.07773 0.00028 0.00000 -0.00159 -0.00154 2.07619 A15 2.00890 -0.00019 0.00000 0.00210 0.00222 2.01112 A16 2.05330 0.00053 0.00000 0.02041 0.01934 2.07264 A17 2.07957 -0.00026 0.00000 0.00082 0.00062 2.08019 A18 1.97213 -0.00128 0.00000 0.00161 0.00054 1.97267 A19 1.93830 0.00182 0.00000 -0.00146 -0.00085 1.93745 A20 1.90659 -0.00046 0.00000 0.00112 0.00126 1.90786 A21 1.93716 -0.00176 0.00000 -0.00866 -0.00858 1.92858 A22 1.85187 0.00170 0.00000 0.00975 0.01000 1.86187 A23 1.85151 0.00006 0.00000 -0.00187 -0.00189 1.84962 A24 2.27534 -0.00127 0.00000 -0.05366 -0.05402 2.22133 A25 1.80367 -0.00039 0.00000 0.06479 0.06479 1.86847 A26 1.80012 0.00049 0.00000 0.02596 0.02571 1.82583 A27 1.88035 -0.00074 0.00000 -0.00577 -0.00607 1.87428 A28 2.24051 0.00043 0.00000 -0.00986 -0.01012 2.23039 A29 2.01029 -0.00075 0.00000 -0.00397 -0.00453 2.00576 A30 1.91232 0.00006 0.00000 -0.00506 -0.00492 1.90740 A31 1.48636 -0.00033 0.00000 -0.01477 -0.01504 1.47131 A32 2.17820 0.00055 0.00000 0.01302 0.01281 2.19101 A33 1.88929 -0.00086 0.00000 0.00727 0.00685 1.89614 A34 1.97576 0.00042 0.00000 0.00762 0.00744 1.98320 A35 2.10945 0.00002 0.00000 -0.00395 -0.00398 2.10547 A36 2.04786 0.00068 0.00000 0.00627 0.00629 2.05415 A37 2.09553 -0.00052 0.00000 -0.00127 -0.00120 2.09432 A38 2.08666 -0.00139 0.00000 -0.00724 -0.00740 2.07927 A39 2.08826 0.00052 0.00000 0.00415 0.00418 2.09244 A40 2.08891 0.00083 0.00000 0.00079 0.00086 2.08977 A41 1.48270 0.00165 0.00000 0.01540 0.01493 1.49763 A42 1.55915 -0.00110 0.00000 -0.00708 -0.00680 1.55235 A43 1.86722 0.00060 0.00000 0.00107 0.00076 1.86798 A44 1.86603 0.00029 0.00000 0.00231 0.00206 1.86809 A45 1.87363 0.00005 0.00000 0.00178 0.00177 1.87540 A46 1.92081 -0.00052 0.00000 -0.00227 -0.00192 1.91889 A47 1.92676 0.00043 0.00000 -0.00636 -0.00659 1.92017 A48 1.91204 0.00022 0.00000 0.00164 0.00154 1.91358 A49 1.91264 -0.00034 0.00000 0.00335 0.00340 1.91604 A50 1.91746 0.00016 0.00000 0.00192 0.00185 1.91930 A51 1.76440 0.00013 0.00000 -0.00859 -0.00796 1.75643 D1 -1.31718 0.00094 0.00000 0.04113 0.04164 -1.27555 D2 -1.42987 0.00046 0.00000 0.03796 0.03813 -1.39174 D3 -3.11142 0.00009 0.00000 0.04153 0.04174 -3.06968 D4 0.38647 0.00005 0.00000 0.08164 0.08174 0.46821 D5 0.84198 0.00089 0.00000 0.04799 0.04825 0.89023 D6 0.72930 0.00041 0.00000 0.04483 0.04474 0.77404 D7 -0.95226 0.00004 0.00000 0.04840 0.04835 -0.90391 D8 2.54563 0.00000 0.00000 0.08851 0.08835 2.63398 D9 2.84107 0.00098 0.00000 0.04792 0.04831 2.88938 D10 2.72838 0.00050 0.00000 0.04476 0.04480 2.77318 D11 1.04683 0.00013 0.00000 0.04833 0.04841 1.09524 D12 -1.73847 0.00009 0.00000 0.08844 0.08842 -1.65005 D13 0.22639 0.00046 0.00000 -0.09817 -0.09798 0.12841 D14 2.41637 -0.00143 0.00000 -0.10964 -0.10966 2.30671 D15 -1.83060 -0.00057 0.00000 -0.11210 -0.11170 -1.94230 D16 -1.91577 0.00080 0.00000 -0.09842 -0.09930 -2.01507 D17 0.27421 -0.00109 0.00000 -0.10989 -0.11098 0.16323 D18 2.31042 -0.00023 0.00000 -0.11235 -0.11302 2.19741 D19 2.34447 0.00075 0.00000 -0.10766 -0.10793 2.23653 D20 -1.74874 -0.00114 0.00000 -0.11913 -0.11961 -1.86835 D21 0.28747 -0.00028 0.00000 -0.12159 -0.12165 0.16582 D22 -1.91725 -0.00051 0.00000 0.05416 0.05353 -1.86372 D23 0.24635 0.00068 0.00000 0.06274 0.06120 0.30755 D24 2.32067 -0.00011 0.00000 0.06433 0.06329 2.38396 D25 1.15082 0.00035 0.00000 0.00319 0.00308 1.15390 D26 -0.87084 0.00035 0.00000 -0.00086 -0.00089 -0.87173 D27 -3.10393 0.00039 0.00000 0.00619 0.00616 -3.09778 D28 1.15758 0.00040 0.00000 0.00214 0.00219 1.15978 D29 -0.97832 0.00037 0.00000 0.00723 0.00708 -0.97124 D30 -2.99999 0.00037 0.00000 0.00318 0.00312 -2.99687 D31 -0.53043 -0.00006 0.00000 -0.03251 -0.03230 -0.56273 D32 2.82190 0.00008 0.00000 -0.02024 -0.02016 2.80174 D33 1.09289 0.00030 0.00000 0.01291 0.01303 1.10592 D34 -1.83796 0.00043 0.00000 0.02518 0.02517 -1.81279 D35 1.49639 0.00045 0.00000 0.01992 0.02017 1.51656 D36 -1.43446 0.00059 0.00000 0.03219 0.03231 -1.40215 D37 2.97834 0.00000 0.00000 0.00907 0.00918 2.98752 D38 0.04749 0.00013 0.00000 0.02134 0.02132 0.06881 D39 2.93015 0.00032 0.00000 0.03688 0.03679 2.96694 D40 0.73956 0.00028 0.00000 0.04447 0.04428 0.78383 D41 -1.26428 0.00013 0.00000 0.04555 0.04525 -1.21902 D42 -0.76127 0.00039 0.00000 0.07806 0.07802 -0.68325 D43 -2.95187 0.00035 0.00000 0.08565 0.08550 -2.86636 D44 1.32748 0.00019 0.00000 0.08673 0.08648 1.41397 D45 -2.72750 0.00029 0.00000 -0.02009 -0.02027 -2.74777 D46 0.67610 -0.00039 0.00000 -0.02439 -0.02487 0.65123 D47 -0.15851 0.00039 0.00000 0.02357 0.02345 -0.13505 D48 -3.03809 -0.00029 0.00000 0.01927 0.01885 -3.01924 D49 -1.42770 0.00030 0.00000 -0.00186 -0.00187 -1.42957 D50 0.78169 -0.00134 0.00000 -0.00748 -0.00830 0.77339 D51 2.78575 -0.00017 0.00000 -0.00131 -0.00180 2.78395 D52 1.39386 0.00040 0.00000 -0.05214 -0.05147 1.34239 D53 -0.08974 -0.00086 0.00000 0.02060 0.02080 -0.06894 D54 1.77976 -0.00021 0.00000 0.02174 0.02157 1.80133 D55 2.11767 0.00089 0.00000 0.04900 0.04870 2.16637 D56 -0.29775 0.00030 0.00000 -0.00631 -0.00630 -0.30405 D57 -1.58940 0.00029 0.00000 0.00669 0.00686 -1.58254 D58 1.82859 0.00141 0.00000 -0.02344 -0.02327 1.80531 D59 -2.05903 0.00163 0.00000 0.01595 0.01643 -2.04261 D60 0.14514 0.00004 0.00000 -0.05930 -0.05925 0.08589 D61 2.54071 0.00026 0.00000 -0.01991 -0.01955 2.52116 D62 -2.45589 0.00084 0.00000 -0.01924 -0.01947 -2.47536 D63 -0.06032 0.00105 0.00000 0.02015 0.02022 -0.04010 D64 1.89797 -0.00030 0.00000 0.02896 0.02867 1.92664 D65 -2.72808 -0.00021 0.00000 0.04027 0.04020 -2.68788 D66 -0.04859 -0.00053 0.00000 0.00407 0.00417 -0.04442 D67 1.67619 -0.00175 0.00000 -0.03908 -0.03907 1.63711 D68 0.14460 -0.00104 0.00000 -0.03630 -0.03648 0.10812 D69 -2.11689 -0.00141 0.00000 -0.00217 -0.00202 -2.11892 D70 2.63471 -0.00071 0.00000 0.00061 0.00057 2.63528 D71 -0.02506 0.00113 0.00000 0.00590 0.00598 -0.01908 D72 2.90571 0.00096 0.00000 -0.00597 -0.00574 2.89998 D73 -2.90683 0.00037 0.00000 0.00207 0.00185 -2.90498 D74 0.02395 0.00020 0.00000 -0.00980 -0.00987 0.01408 D75 -1.64840 -0.00069 0.00000 0.02503 0.02553 -1.62287 D76 2.55500 -0.00069 0.00000 0.02328 0.02371 2.57871 D77 0.43547 -0.00083 0.00000 0.02654 0.02695 0.46242 D78 -0.17331 0.00067 0.00000 0.03892 0.03903 -0.13428 D79 -2.25310 0.00067 0.00000 0.03717 0.03721 -2.21589 D80 1.91057 0.00054 0.00000 0.04043 0.04045 1.95101 D81 0.13699 -0.00008 0.00000 -0.02663 -0.02674 0.11025 D82 2.22240 -0.00055 0.00000 -0.02739 -0.02715 2.19525 D83 -1.95591 -0.00043 0.00000 -0.02192 -0.02177 -1.97768 D84 -1.53891 -0.00047 0.00000 -0.01648 -0.01549 -1.55440 D85 0.52118 -0.00036 0.00000 -0.01607 -0.01523 0.50595 D86 2.62277 -0.00021 0.00000 -0.01075 -0.01002 2.61275 Item Value Threshold Converged? Maximum Force 0.002959 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.151883 0.001800 NO RMS Displacement 0.030515 0.001200 NO Predicted change in Energy=-1.026468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651640 -0.354738 1.627393 2 6 0 1.063368 -1.387818 0.601371 3 6 0 1.303469 1.159319 -0.340201 4 6 0 0.886837 1.099180 1.120280 5 1 0 -0.395656 -0.519016 1.905172 6 1 0 1.228058 -0.523560 2.547658 7 1 0 0.002872 1.723400 1.293215 8 1 0 1.699716 1.558964 1.699278 9 6 0 -0.847212 -0.860645 -0.725972 10 1 0 -0.665361 -1.772298 -1.269750 11 6 0 -0.628156 0.445545 -1.153479 12 1 0 -0.305849 0.736232 -2.140803 13 1 0 1.312427 2.155707 -0.779707 14 1 0 0.859740 -2.424710 0.865994 15 6 0 2.180606 0.196689 -0.825370 16 1 0 2.779814 0.389540 -1.712804 17 6 0 2.041653 -1.115598 -0.343228 18 1 0 2.546062 -1.934378 -0.853170 19 8 0 -1.633617 1.260879 -0.630349 20 8 0 -1.954539 -0.889602 0.110837 21 6 0 -2.404898 0.455787 0.254451 22 1 0 -3.468801 0.519502 -0.012132 23 1 0 -2.257469 0.788179 1.289530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513108 0.000000 3 C 2.566842 2.726191 0.000000 4 C 1.557678 2.546682 1.519935 0.000000 5 H 1.095891 2.140903 3.278039 2.208938 0.000000 6 H 1.098929 2.135907 3.343277 2.187950 1.746211 7 H 2.202551 3.359014 2.162820 1.095880 2.358335 8 H 2.183091 3.208405 2.115704 1.098823 2.958205 9 C 2.835636 2.385386 2.975652 3.202575 2.691382 10 H 3.483878 2.576319 3.651675 4.045608 3.423972 11 C 3.164108 3.049913 2.214062 2.809346 3.215553 12 H 4.038107 3.729056 2.451750 3.491260 4.237173 13 H 3.540213 3.811296 1.089052 2.215248 4.156954 14 H 2.215360 1.089328 3.807502 3.533157 2.507505 15 C 2.942424 2.407171 1.389754 2.504772 3.821678 16 H 4.029888 3.385350 2.157821 3.480418 4.898861 17 C 2.528714 1.386872 2.391689 2.894944 3.369227 18 H 3.498184 2.147742 3.373149 3.981206 4.273804 19 O 3.595833 3.975734 2.953130 3.073034 3.336082 20 O 3.062383 3.097839 3.875065 3.612153 2.405637 21 C 3.447368 3.943108 3.821067 3.463977 2.777080 22 H 4.519997 4.955281 4.826132 4.537617 3.768129 23 H 3.143775 4.029452 3.933706 3.164179 2.356719 6 7 8 9 10 6 H 0.000000 7 H 2.850182 0.000000 8 H 2.297633 1.752486 0.000000 9 C 3.890633 3.387779 4.268863 0.000000 10 H 4.440381 4.385798 5.050348 1.076975 0.000000 11 C 4.252424 2.831505 3.846675 1.391718 2.221200 12 H 5.091327 3.586404 4.409694 2.201098 2.679683 13 H 4.272815 2.489745 2.579043 3.710162 4.425043 14 H 2.564766 4.257177 4.155668 2.809688 2.704251 15 C 3.578187 3.400262 2.908762 3.208663 3.489113 16 H 4.625282 4.304270 3.765165 3.961327 4.091340 17 C 3.060991 3.859338 3.382608 2.925241 2.935578 18 H 3.910648 4.945111 4.408483 3.561375 3.242383 19 O 4.633911 2.567513 4.077637 2.264606 3.247540 20 O 4.025047 3.472355 4.676772 1.388258 2.084983 21 C 4.406391 2.912598 4.489140 2.262876 3.211471 22 H 5.449861 3.899463 5.542831 3.047474 3.833174 23 H 3.930959 2.446179 4.052322 2.961367 3.954841 11 12 13 14 15 11 C 0.000000 12 H 1.078513 0.000000 13 H 2.613469 2.546823 0.000000 14 H 3.811885 4.515637 4.888095 0.000000 15 C 2.838791 2.864251 2.143262 3.387791 0.000000 16 H 3.454018 3.134437 2.478556 4.272808 1.088017 17 C 3.197117 3.488742 3.379900 2.138436 1.404943 18 H 3.978678 4.113825 4.272709 2.457566 2.162354 19 O 1.396204 2.078387 3.082564 4.694618 3.964699 20 O 2.267245 3.229767 4.554123 3.293477 4.376750 21 C 2.266977 3.197170 4.216362 4.396489 4.718050 22 H 3.062255 3.818700 5.111406 5.308084 5.716762 23 H 2.956408 3.946987 4.346956 4.496558 4.951684 16 17 18 19 20 16 H 0.000000 17 C 2.164731 0.000000 18 H 2.488816 1.088517 0.000000 19 O 4.627020 4.386079 5.265836 0.000000 20 O 5.232205 4.028250 4.719775 2.297153 0.000000 21 C 5.545784 4.753766 5.608183 1.423347 1.426015 22 H 6.477218 5.757454 6.550378 2.073579 2.072120 23 H 5.877681 4.977220 5.922617 2.073300 2.072687 21 22 23 21 C 0.000000 22 H 1.098643 0.000000 23 H 1.097091 1.798288 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772815 0.881952 1.355184 2 6 0 -1.265282 1.365958 0.008814 3 6 0 -1.123111 -1.353226 0.142768 4 6 0 -0.790338 -0.672086 1.460157 5 1 0 0.228995 1.285976 1.539894 6 1 0 -1.410969 1.313107 2.139091 7 1 0 0.158168 -1.049656 1.858564 8 1 0 -1.563509 -0.979126 2.178032 9 6 0 0.760878 0.636613 -1.017246 10 1 0 0.488192 1.229781 -1.873791 11 6 0 0.736073 -0.749684 -0.897060 12 1 0 0.503601 -1.443505 -1.689372 13 1 0 -0.979863 -2.432730 0.129165 14 1 0 -1.212470 2.441521 -0.155534 15 6 0 -2.093805 -0.788018 -0.675590 16 1 0 -2.618184 -1.392596 -1.412674 17 6 0 -2.151803 0.613889 -0.747416 18 1 0 -2.733377 1.090568 -1.534447 19 8 0 1.812672 -1.148065 -0.102317 20 8 0 1.812335 1.143279 -0.265588 21 6 0 2.427384 0.037025 0.391250 22 1 0 3.502289 0.024003 0.164479 23 1 0 2.273987 0.116414 1.474659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9259012 1.0120169 0.9448301 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 650.9032520597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010290 -0.001753 0.001173 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488224307 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.000485976 0.000671193 -0.000967410 2 6 -0.002373224 -0.000443419 -0.000352633 3 6 -0.003680732 0.001185682 0.002597439 4 6 0.001048855 0.000601782 0.001868085 5 1 0.000275619 -0.000405038 0.000458580 6 1 0.000746082 0.000377640 -0.000251791 7 1 0.000524355 0.000229955 -0.001265516 8 1 -0.000498103 0.000004180 0.000741081 9 6 0.002213507 -0.001133540 0.001400132 10 1 -0.000062371 0.000023379 0.000197288 11 6 0.001805707 0.000917334 -0.003682466 12 1 -0.001121818 -0.000313273 -0.000471386 13 1 0.000279215 0.000164649 0.000068642 14 1 -0.000263696 0.000150237 -0.000100168 15 6 -0.000293298 -0.001304083 -0.001244547 16 1 0.000110543 -0.000062477 0.000060240 17 6 0.000284000 -0.000711580 0.000089951 18 1 0.000056586 -0.000043232 0.000056592 19 8 -0.000303103 -0.000188664 0.001382535 20 8 0.000420396 -0.000587575 -0.000571158 21 6 -0.000089249 0.000728339 -0.000626074 22 1 0.000103777 0.000149055 -0.000173957 23 1 0.000330976 -0.000010545 0.000786541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682466 RMS 0.001038233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354844 RMS 0.000621347 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02309 -0.00214 0.00109 0.00221 0.00452 Eigenvalues --- 0.00617 0.00846 0.00989 0.01073 0.01368 Eigenvalues --- 0.01520 0.01785 0.01956 0.02061 0.02214 Eigenvalues --- 0.02534 0.02946 0.03334 0.03443 0.03900 Eigenvalues --- 0.04468 0.04662 0.04997 0.05900 0.06023 Eigenvalues --- 0.06294 0.06323 0.06542 0.07346 0.07638 Eigenvalues --- 0.08073 0.10109 0.10504 0.10965 0.12129 Eigenvalues --- 0.12471 0.14608 0.15040 0.17170 0.18217 Eigenvalues --- 0.20274 0.22299 0.23579 0.25337 0.26932 Eigenvalues --- 0.28016 0.28507 0.29008 0.30089 0.30753 Eigenvalues --- 0.31149 0.31539 0.32338 0.33187 0.34507 Eigenvalues --- 0.34762 0.35260 0.35917 0.36250 0.41232 Eigenvalues --- 0.45969 0.52242 0.53483 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D65 A31 1 0.47233 0.27338 -0.21082 -0.18254 0.17988 D42 D69 D44 D43 D46 1 0.17141 0.16557 0.16362 0.16090 -0.15445 RFO step: Lambda0=1.495702214D-04 Lambda=-2.39604945D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.04602215 RMS(Int)= 0.00239090 Iteration 2 RMS(Cart)= 0.00250148 RMS(Int)= 0.00076583 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00076582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85936 0.00057 0.00000 0.00261 0.00184 2.86120 R2 2.94358 -0.00064 0.00000 -0.00122 -0.00110 2.94248 R3 2.07093 -0.00042 0.00000 -0.00289 -0.00341 2.06752 R4 2.07668 0.00012 0.00000 0.00067 0.00067 2.07735 R5 4.50773 -0.00150 0.00000 0.00170 0.00105 4.50878 R6 4.86854 -0.00027 0.00000 -0.02666 -0.02727 4.84127 R7 2.05853 -0.00007 0.00000 -0.00217 -0.00212 2.05641 R8 2.62081 -0.00074 0.00000 -0.01196 -0.01181 2.60899 R9 2.87226 -0.00197 0.00000 -0.01164 -0.01187 2.86039 R10 2.05801 0.00012 0.00000 0.00085 0.00085 2.05886 R11 2.62626 0.00235 0.00000 -0.00457 -0.00444 2.62182 R12 2.07091 -0.00112 0.00000 -0.00239 -0.00199 2.06893 R13 2.07647 0.00002 0.00000 -0.00054 -0.00054 2.07593 R14 4.45355 -0.00011 0.00000 -0.21319 -0.21372 4.23983 R15 4.85190 0.00068 0.00000 0.06918 0.06898 4.92087 R16 2.03519 -0.00028 0.00000 -0.00417 -0.00366 2.03152 R17 2.62997 0.00142 0.00000 -0.01255 -0.01287 2.61709 R18 2.62343 -0.00033 0.00000 0.00034 0.00061 2.62404 R19 5.11029 -0.00015 0.00000 -0.06984 -0.06895 5.04134 R20 2.03809 0.00001 0.00000 -0.00133 -0.00133 2.03677 R21 2.63844 0.00144 0.00000 0.00401 0.00415 2.64259 R22 2.05605 0.00000 0.00000 0.00021 0.00021 2.05626 R23 2.65496 0.00038 0.00000 0.01569 0.01599 2.67095 R24 2.05700 0.00003 0.00000 -0.00017 -0.00017 2.05683 R25 2.68974 -0.00035 0.00000 -0.00767 -0.00739 2.68235 R26 2.69478 0.00060 0.00000 0.00513 0.00578 2.70055 R27 2.07613 -0.00005 0.00000 -0.00153 -0.00153 2.07461 R28 2.07320 0.00100 0.00000 0.00462 0.00559 2.07879 A1 1.95566 0.00127 0.00000 0.02585 0.02579 1.98145 A2 1.90665 -0.00064 0.00000 0.00379 0.00235 1.90900 A3 1.89677 -0.00024 0.00000 -0.01478 -0.01401 1.88275 A4 1.94629 -0.00052 0.00000 -0.00044 -0.00061 1.94569 A5 1.91433 -0.00040 0.00000 -0.01372 -0.01357 1.90076 A6 1.84001 0.00047 0.00000 -0.00300 -0.00249 1.83752 A7 1.57928 0.00077 0.00000 0.04405 0.04272 1.62200 A8 1.99521 0.00064 0.00000 0.05079 0.04912 2.04433 A9 2.02006 -0.00028 0.00000 -0.00240 -0.00197 2.01809 A10 2.11738 -0.00001 0.00000 -0.00752 -0.00726 2.11012 A11 1.76789 0.00032 0.00000 -0.03842 -0.03820 1.72969 A12 1.71389 -0.00121 0.00000 -0.02975 -0.02895 1.68494 A13 1.57874 -0.00075 0.00000 -0.04625 -0.04517 1.53357 A14 2.07619 0.00035 0.00000 0.01928 0.01853 2.09471 A15 2.01112 -0.00012 0.00000 0.00569 0.00540 2.01652 A16 2.07264 0.00020 0.00000 0.02087 0.02036 2.09301 A17 2.08019 -0.00012 0.00000 -0.00228 -0.00270 2.07749 A18 1.97267 -0.00091 0.00000 -0.00976 -0.01053 1.96214 A19 1.93745 0.00156 0.00000 0.03664 0.03533 1.97278 A20 1.90786 -0.00031 0.00000 -0.00595 -0.00509 1.90276 A21 1.92858 -0.00167 0.00000 -0.03264 -0.03140 1.89718 A22 1.86187 0.00140 0.00000 0.01810 0.01816 1.88003 A23 1.84962 -0.00001 0.00000 -0.00681 -0.00660 1.84302 A24 2.22133 -0.00090 0.00000 0.02272 0.01962 2.24094 A25 1.86847 -0.00069 0.00000 0.02823 0.02604 1.89451 A26 1.82583 0.00008 0.00000 0.02507 0.02433 1.85016 A27 1.87428 -0.00051 0.00000 -0.02387 -0.02386 1.85042 A28 2.23039 0.00030 0.00000 0.00860 0.00916 2.23955 A29 2.00576 -0.00075 0.00000 -0.00681 -0.00694 1.99882 A30 1.90740 0.00026 0.00000 0.00376 0.00362 1.91102 A31 1.47131 -0.00034 0.00000 0.00015 -0.00078 1.47053 A32 2.19101 0.00045 0.00000 0.04248 0.04139 2.23240 A33 1.89614 -0.00094 0.00000 -0.00127 -0.00204 1.89410 A34 1.98320 0.00044 0.00000 0.02015 0.01769 2.00089 A35 2.10547 -0.00009 0.00000 -0.00456 -0.00459 2.10089 A36 2.05415 0.00065 0.00000 0.01704 0.01656 2.07071 A37 2.09432 -0.00042 0.00000 -0.00739 -0.00719 2.08714 A38 2.07927 -0.00119 0.00000 -0.00707 -0.00744 2.07182 A39 2.09244 0.00044 0.00000 0.00560 0.00591 2.09835 A40 2.08977 0.00071 0.00000 -0.00036 -0.00032 2.08945 A41 1.49763 0.00132 0.00000 0.01225 0.01151 1.50914 A42 1.55235 -0.00081 0.00000 0.02183 0.02049 1.57284 A43 1.86798 0.00053 0.00000 0.00011 0.00023 1.86821 A44 1.86809 0.00029 0.00000 -0.00593 -0.00732 1.86077 A45 1.87540 -0.00009 0.00000 -0.00351 -0.00457 1.87083 A46 1.91889 -0.00028 0.00000 -0.00321 -0.00257 1.91632 A47 1.92017 0.00042 0.00000 0.01496 0.01473 1.93489 A48 1.91358 0.00006 0.00000 0.00164 0.00195 1.91553 A49 1.91604 -0.00012 0.00000 -0.00636 -0.00565 1.91038 A50 1.91930 0.00001 0.00000 -0.00354 -0.00391 1.91540 A51 1.75643 0.00007 0.00000 0.10207 0.10226 1.85869 D1 -1.27555 0.00093 0.00000 0.01525 0.01560 -1.25994 D2 -1.39174 0.00050 0.00000 0.03449 0.03521 -1.35653 D3 -3.06968 0.00023 0.00000 0.03656 0.03728 -3.03241 D4 0.46821 -0.00001 0.00000 0.00667 0.00697 0.47518 D5 0.89023 0.00070 0.00000 0.03542 0.03506 0.92529 D6 0.77404 0.00027 0.00000 0.05466 0.05467 0.82871 D7 -0.90391 -0.00001 0.00000 0.05673 0.05673 -0.84717 D8 2.63398 -0.00025 0.00000 0.02684 0.02642 2.66041 D9 2.88938 0.00078 0.00000 0.02592 0.02588 2.91525 D10 2.77318 0.00035 0.00000 0.04516 0.04548 2.81867 D11 1.09524 0.00008 0.00000 0.04723 0.04755 1.14279 D12 -1.65005 -0.00016 0.00000 0.01734 0.01724 -1.63282 D13 0.12841 0.00065 0.00000 -0.04069 -0.04108 0.08733 D14 2.30671 -0.00104 0.00000 -0.06273 -0.06345 2.24325 D15 -1.94230 -0.00034 0.00000 -0.05325 -0.05380 -1.99610 D16 -2.01507 0.00093 0.00000 -0.06418 -0.06305 -2.07812 D17 0.16323 -0.00076 0.00000 -0.08622 -0.08542 0.07780 D18 2.19741 -0.00006 0.00000 -0.07674 -0.07577 2.12164 D19 2.23653 0.00091 0.00000 -0.05175 -0.05138 2.18515 D20 -1.86835 -0.00078 0.00000 -0.07379 -0.07376 -1.94211 D21 0.16582 -0.00008 0.00000 -0.06431 -0.06410 0.10173 D22 -1.86372 -0.00016 0.00000 0.07577 0.07731 -1.78641 D23 0.30755 0.00065 0.00000 0.11124 0.11182 0.41937 D24 2.38396 0.00017 0.00000 0.09272 0.09378 2.47774 D25 1.15390 0.00038 0.00000 -0.05846 -0.05841 1.09549 D26 -0.87173 0.00027 0.00000 -0.06409 -0.06314 -0.93487 D27 -3.09778 0.00030 0.00000 -0.05509 -0.05591 3.12950 D28 1.15978 0.00019 0.00000 -0.06072 -0.06064 1.09914 D29 -0.97124 0.00037 0.00000 -0.05557 -0.05500 -1.02623 D30 -2.99687 0.00027 0.00000 -0.06120 -0.05973 -3.05660 D31 -0.56273 -0.00004 0.00000 0.01206 0.01259 -0.55015 D32 2.80174 0.00011 0.00000 0.02139 0.02186 2.82360 D33 1.10592 0.00012 0.00000 0.04426 0.04374 1.14966 D34 -1.81279 0.00027 0.00000 0.05360 0.05301 -1.75978 D35 1.51656 0.00021 0.00000 0.03904 0.03875 1.55531 D36 -1.40215 0.00036 0.00000 0.04838 0.04802 -1.35413 D37 2.98752 -0.00015 0.00000 -0.01376 -0.01421 2.97331 D38 0.06881 0.00000 0.00000 -0.00442 -0.00494 0.06387 D39 2.96694 0.00015 0.00000 0.02172 0.02105 2.98799 D40 0.78383 0.00008 0.00000 0.00613 0.00663 0.79046 D41 -1.21902 0.00017 0.00000 0.02061 0.02047 -1.19856 D42 -0.68325 0.00003 0.00000 0.06851 0.06845 -0.61481 D43 -2.86636 -0.00004 0.00000 0.05292 0.05403 -2.81234 D44 1.41397 0.00004 0.00000 0.06740 0.06786 1.48183 D45 -2.74777 0.00034 0.00000 -0.02962 -0.03021 -2.77798 D46 0.65123 -0.00022 0.00000 -0.05060 -0.05090 0.60033 D47 -0.13505 0.00022 0.00000 0.02174 0.02151 -0.11354 D48 -3.01924 -0.00034 0.00000 0.00076 0.00083 -3.01841 D49 -1.42957 0.00027 0.00000 0.08545 0.08717 -1.34240 D50 0.77339 -0.00101 0.00000 0.07552 0.07554 0.84894 D51 2.78395 -0.00019 0.00000 0.07700 0.07813 2.86208 D52 1.34239 0.00002 0.00000 -0.10000 -0.09992 1.24247 D53 -0.06894 -0.00070 0.00000 -0.08992 -0.09162 -0.16056 D54 1.80133 -0.00016 0.00000 -0.09212 -0.09323 1.70810 D55 2.16637 0.00044 0.00000 0.04150 0.04051 2.20689 D56 -0.30405 0.00024 0.00000 -0.01906 -0.01895 -0.32300 D57 -1.58254 0.00011 0.00000 0.05296 0.05259 -1.52995 D58 1.80531 0.00094 0.00000 -0.03313 -0.03379 1.77152 D59 -2.04261 0.00095 0.00000 0.05950 0.06006 -1.98255 D60 0.08589 -0.00009 0.00000 -0.03836 -0.03875 0.04714 D61 2.52116 -0.00008 0.00000 0.05428 0.05510 2.57626 D62 -2.47536 0.00051 0.00000 -0.04624 -0.04728 -2.52265 D63 -0.04010 0.00052 0.00000 0.04640 0.04657 0.00647 D64 1.92664 -0.00030 0.00000 -0.05508 -0.05615 1.87049 D65 -2.68788 -0.00008 0.00000 -0.08581 -0.08653 -2.77441 D66 -0.04442 -0.00026 0.00000 -0.07392 -0.07394 -0.11835 D67 1.63711 -0.00099 0.00000 0.02767 0.02602 1.66314 D68 0.10812 -0.00050 0.00000 0.00098 0.00100 0.10912 D69 -2.11892 -0.00089 0.00000 0.11947 0.11796 -2.00096 D70 2.63528 -0.00041 0.00000 0.09277 0.09294 2.72822 D71 -0.01908 0.00086 0.00000 0.02035 0.01951 0.00043 D72 2.89998 0.00068 0.00000 0.01181 0.01111 2.91108 D73 -2.90498 0.00025 0.00000 -0.00089 -0.00137 -2.90635 D74 0.01408 0.00007 0.00000 -0.00944 -0.00978 0.00430 D75 -1.62287 -0.00079 0.00000 -0.06540 -0.06417 -1.68704 D76 2.57871 -0.00066 0.00000 -0.06349 -0.06239 2.51632 D77 0.46242 -0.00076 0.00000 -0.06667 -0.06539 0.39703 D78 -0.13428 0.00031 0.00000 -0.04584 -0.04583 -0.18011 D79 -2.21589 0.00045 0.00000 -0.04394 -0.04405 -2.25994 D80 1.95101 0.00035 0.00000 -0.04712 -0.04705 1.90396 D81 0.11025 -0.00003 0.00000 0.07346 0.07317 0.18342 D82 2.19525 -0.00038 0.00000 0.06847 0.06850 2.26375 D83 -1.97768 -0.00041 0.00000 0.06112 0.06136 -1.91633 D84 -1.55440 -0.00025 0.00000 0.02435 0.02557 -1.52883 D85 0.50595 -0.00018 0.00000 0.02522 0.02538 0.53134 D86 2.61275 -0.00017 0.00000 0.02097 0.02177 2.63452 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.197491 0.001800 NO RMS Displacement 0.046425 0.001200 NO Predicted change in Energy=-9.555209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656987 -0.319156 1.630524 2 6 0 1.027563 -1.376234 0.611844 3 6 0 1.354414 1.185076 -0.309730 4 6 0 0.906100 1.135875 1.135173 5 1 0 -0.381671 -0.463877 1.942405 6 1 0 1.258038 -0.495697 2.533849 7 1 0 0.031951 1.784300 1.253752 8 1 0 1.697023 1.591651 1.746314 9 6 0 -0.842873 -0.866553 -0.778989 10 1 0 -0.617577 -1.772813 -1.311565 11 6 0 -0.663319 0.441777 -1.196120 12 1 0 -0.300416 0.788856 -2.149804 13 1 0 1.399482 2.178882 -0.753953 14 1 0 0.769428 -2.398913 0.879593 15 6 0 2.170960 0.183871 -0.815436 16 1 0 2.767340 0.358987 -1.708570 17 6 0 2.000094 -1.135459 -0.338063 18 1 0 2.469077 -1.964685 -0.864479 19 8 0 -1.673064 1.229628 -0.634672 20 8 0 -1.961519 -0.942345 0.040186 21 6 0 -2.398687 0.400334 0.260061 22 1 0 -3.473615 0.479384 0.051440 23 1 0 -2.201008 0.683671 1.304452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514084 0.000000 3 C 2.552196 2.741612 0.000000 4 C 1.557095 2.568914 1.513655 0.000000 5 H 1.094086 2.142132 3.287119 2.206623 0.000000 6 H 1.099284 2.126632 3.304577 2.177655 1.743406 7 H 2.226466 3.375242 2.133648 1.094829 2.387389 8 H 2.178592 3.247081 2.123676 1.098537 2.929951 9 C 2.890497 2.385943 3.042606 3.276071 2.789416 10 H 3.520443 2.561887 3.693444 4.094947 3.515293 11 C 3.211253 3.071316 2.325817 2.894785 3.278701 12 H 4.054033 3.752045 2.506256 3.516700 4.280434 13 H 3.532311 3.826561 1.089502 2.213614 4.174569 14 H 2.214030 1.088208 3.821213 3.546650 2.489772 15 C 2.920252 2.403833 1.387407 2.512183 3.813292 16 H 4.007870 3.379665 2.153030 3.486352 4.891114 17 C 2.519053 1.380620 2.408856 2.919968 3.365170 18 H 3.495208 2.145639 3.386918 4.006868 4.272914 19 O 3.599858 3.954454 3.045192 3.129413 3.343199 20 O 3.126358 3.074031 3.955221 3.706917 2.518589 21 C 3.425343 3.875453 3.876371 3.496922 2.765049 22 H 4.493667 4.900814 4.892679 4.559316 3.745078 23 H 3.046329 3.891862 3.936751 3.144402 2.243622 6 7 8 9 10 6 H 0.000000 7 H 2.887961 0.000000 8 H 2.273750 1.747053 0.000000 9 C 3.940337 3.453168 4.344075 0.000000 10 H 4.464993 4.433485 5.101726 1.075036 0.000000 11 C 4.299202 2.878827 3.943519 1.384906 2.218068 12 H 5.100535 3.561681 4.451289 2.216703 2.713923 13 H 4.240639 2.461039 2.585479 3.781991 4.471616 14 H 2.568566 4.264169 4.187629 2.774624 2.667763 15 C 3.537365 3.379093 2.961253 3.191851 3.442484 16 H 4.583295 4.276590 3.821160 3.924246 4.019931 17 C 3.034440 3.864254 3.445810 2.889496 2.864634 18 H 3.895276 4.947866 4.478821 3.490303 3.124762 19 O 4.648400 2.604013 4.142178 2.259207 3.253750 20 O 4.096754 3.589047 4.766228 1.388583 2.079204 21 C 4.398252 2.968297 4.516970 2.259466 3.219461 22 H 5.431545 3.929040 5.553848 3.069521 3.884214 23 H 3.855817 2.489992 4.026700 2.930606 3.922386 11 12 13 14 15 11 C 0.000000 12 H 1.077810 0.000000 13 H 2.732800 2.601966 0.000000 14 H 3.798799 4.525890 4.901188 0.000000 15 C 2.871337 2.873020 2.139866 3.392372 0.000000 16 H 3.469709 3.128993 2.468674 4.277412 1.088128 17 C 3.212119 3.503960 3.393900 2.143255 1.413405 18 H 3.963957 4.111464 4.280818 2.473691 2.169694 19 O 1.398399 2.091427 3.218051 4.628723 3.987833 20 O 2.264856 3.248442 4.655002 3.206910 4.367819 21 C 2.265764 3.218873 4.314806 4.272769 4.699493 22 H 3.074993 3.874331 5.223411 5.193635 5.718394 23 H 2.945481 3.944007 4.408652 4.301897 4.884448 16 17 18 19 20 16 H 0.000000 17 C 2.168023 0.000000 18 H 2.490161 1.088428 0.000000 19 O 4.650641 4.378779 5.235817 0.000000 20 O 5.207084 3.984313 4.636139 2.292620 0.000000 21 C 5.528567 4.697413 5.527480 1.419438 1.429072 22 H 6.485495 5.720221 6.490606 2.067752 2.075541 23 H 5.819639 4.863780 5.790315 2.082545 2.073560 21 22 23 21 C 0.000000 22 H 1.097835 0.000000 23 H 1.100049 1.797582 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798566 0.694098 1.453255 2 6 0 -1.207992 1.374759 0.164256 3 6 0 -1.208615 -1.361783 -0.002395 4 6 0 -0.863735 -0.860065 1.383423 5 1 0 0.196951 1.040561 1.746399 6 1 0 -1.472678 1.043498 2.248188 7 1 0 0.062711 -1.342788 1.711030 8 1 0 -1.642114 -1.217037 2.071522 9 6 0 0.792318 0.720737 -0.959908 10 1 0 0.510614 1.409989 -1.735329 11 6 0 0.775970 -0.663650 -0.994090 12 1 0 0.514162 -1.302558 -1.821694 13 1 0 -1.122017 -2.438129 -0.147292 14 1 0 -1.074474 2.454453 0.139118 15 6 0 -2.088676 -0.643798 -0.799193 16 1 0 -2.603867 -1.129266 -1.625584 17 6 0 -2.086044 0.766832 -0.710708 18 1 0 -2.602104 1.355818 -1.466652 19 8 0 1.822198 -1.140097 -0.197897 20 8 0 1.840944 1.152106 -0.158368 21 6 0 2.398346 -0.015425 0.448611 22 1 0 3.487087 -0.022954 0.307806 23 1 0 2.162567 -0.017895 1.523093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8906850 1.0036224 0.9439062 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7826863358 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998207 -0.058405 0.009454 0.009027 Ang= -6.86 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=164758057. 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) = -500.488383222 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 -0.001682349 0.000371637 0.001660192 2 6 0.002469856 0.001634943 -0.000343530 3 6 0.010040237 -0.002355039 -0.000873237 4 6 -0.000256040 -0.000487165 -0.003514133 5 1 -0.000954236 -0.000843523 0.000458287 6 1 0.000052991 -0.000400112 -0.000245048 7 1 -0.002226916 -0.001957102 0.002043136 8 1 0.000461108 0.000432240 -0.000673284 9 6 -0.002425000 0.004266477 -0.002505186 10 1 0.000785663 -0.000627142 -0.000292274 11 6 -0.004908882 -0.003133969 0.002410338 12 1 -0.000878872 -0.000023954 0.000998523 13 1 -0.000757844 -0.000395591 -0.000498443 14 1 0.000645057 -0.000444625 0.000077136 15 6 -0.001145775 0.003092173 0.001865596 16 1 -0.000397405 -0.000009788 -0.000352101 17 6 0.000304084 0.000053707 0.001486061 18 1 -0.000231020 0.000069425 -0.000285606 19 8 0.002078574 0.001872633 -0.001532970 20 8 -0.001150402 0.000928342 0.001451702 21 6 -0.000726800 -0.002841999 -0.000032910 22 1 -0.000023652 -0.000341224 -0.000177965 23 1 0.000927623 0.001139656 -0.001124285 ------------------------------------------------------------------- Cartesian Forces: Max 0.010040237 RMS 0.001972772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005219358 RMS 0.001155926 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02894 -0.00027 0.00083 0.00254 0.00483 Eigenvalues --- 0.00623 0.00849 0.01027 0.01079 0.01375 Eigenvalues --- 0.01543 0.01803 0.01984 0.02065 0.02220 Eigenvalues --- 0.02542 0.02951 0.03353 0.03452 0.03919 Eigenvalues --- 0.04482 0.04682 0.05004 0.05920 0.06051 Eigenvalues --- 0.06318 0.06345 0.06548 0.07459 0.07906 Eigenvalues --- 0.08147 0.10341 0.10557 0.11249 0.12175 Eigenvalues --- 0.12535 0.14787 0.15144 0.17275 0.18372 Eigenvalues --- 0.20333 0.22274 0.23698 0.25378 0.26977 Eigenvalues --- 0.28045 0.28563 0.29047 0.30092 0.30791 Eigenvalues --- 0.31207 0.31536 0.32396 0.33188 0.34534 Eigenvalues --- 0.34787 0.35264 0.35920 0.36255 0.41244 Eigenvalues --- 0.45994 0.52452 0.53587 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D69 1 0.46742 0.28325 -0.22949 -0.20601 0.20484 D42 A31 D46 D44 D43 1 0.17210 0.16502 -0.16239 0.16202 0.16103 RFO step: Lambda0=8.711409692D-04 Lambda=-1.33341525D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.02459419 RMS(Int)= 0.00259208 Iteration 2 RMS(Cart)= 0.00227059 RMS(Int)= 0.00020694 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00020691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86120 -0.00053 0.00000 0.00136 0.00128 2.86248 R2 2.94248 0.00039 0.00000 0.00138 0.00155 2.94403 R3 2.06752 0.00092 0.00000 0.00119 0.00095 2.06847 R4 2.07735 -0.00011 0.00000 -0.00036 -0.00036 2.07699 R5 4.50878 0.00384 0.00000 -0.05713 -0.05735 4.45143 R6 4.84127 0.00103 0.00000 -0.02822 -0.02817 4.81309 R7 2.05641 -0.00009 0.00000 0.00036 0.00045 2.05686 R8 2.60899 0.00054 0.00000 0.00252 0.00257 2.61156 R9 2.86039 0.00165 0.00000 -0.00077 -0.00079 2.85961 R10 2.05886 -0.00019 0.00000 -0.00016 -0.00016 2.05870 R11 2.62182 -0.00522 0.00000 -0.00175 -0.00164 2.62018 R12 2.06893 0.00242 0.00000 0.00091 0.00128 2.07021 R13 2.07593 0.00014 0.00000 0.00003 0.00003 2.07597 R14 4.23983 -0.00019 0.00000 0.23576 0.23545 4.47528 R15 4.92087 0.00073 0.00000 -0.14241 -0.14220 4.77867 R16 2.03152 0.00082 0.00000 0.00089 0.00087 2.03240 R17 2.61709 -0.00349 0.00000 -0.00025 -0.00029 2.61681 R18 2.62404 0.00116 0.00000 0.00197 0.00225 2.62629 R19 5.04134 0.00010 0.00000 -0.04063 -0.04059 5.00076 R20 2.03677 -0.00119 0.00000 -0.00057 -0.00057 2.03620 R21 2.64259 -0.00337 0.00000 -0.00420 -0.00436 2.63823 R22 2.05626 0.00007 0.00000 0.00018 0.00018 2.05644 R23 2.67095 -0.00025 0.00000 -0.00153 -0.00137 2.66958 R24 2.05683 -0.00001 0.00000 -0.00014 -0.00014 2.05669 R25 2.68235 0.00037 0.00000 0.00383 0.00361 2.68595 R26 2.70055 -0.00129 0.00000 -0.00317 -0.00320 2.69735 R27 2.07461 0.00003 0.00000 0.00217 0.00217 2.07678 R28 2.07879 -0.00109 0.00000 -0.00257 -0.00257 2.07622 A1 1.98145 -0.00214 0.00000 -0.00269 -0.00300 1.97845 A2 1.90900 0.00069 0.00000 0.00258 0.00262 1.91162 A3 1.88275 0.00062 0.00000 -0.00397 -0.00383 1.87892 A4 1.94569 0.00141 0.00000 -0.00217 -0.00197 1.94371 A5 1.90076 0.00025 0.00000 0.00301 0.00306 1.90382 A6 1.83752 -0.00075 0.00000 0.00364 0.00354 1.84106 A7 1.62200 -0.00107 0.00000 0.00792 0.00786 1.62986 A8 2.04433 -0.00088 0.00000 0.00965 0.00951 2.05384 A9 2.01809 0.00065 0.00000 -0.00064 -0.00060 2.01748 A10 2.11012 -0.00012 0.00000 -0.00584 -0.00623 2.10389 A11 1.72969 -0.00077 0.00000 -0.00077 -0.00078 1.72891 A12 1.68494 0.00260 0.00000 0.01783 0.01794 1.70288 A13 1.53357 0.00181 0.00000 0.02167 0.02185 1.55543 A14 2.09471 -0.00085 0.00000 -0.00291 -0.00293 2.09179 A15 2.01652 -0.00002 0.00000 0.00027 0.00032 2.01684 A16 2.09301 0.00064 0.00000 0.00568 0.00548 2.09849 A17 2.07749 -0.00009 0.00000 0.00073 0.00076 2.07825 A18 1.96214 0.00141 0.00000 0.00232 0.00190 1.96405 A19 1.97278 -0.00311 0.00000 -0.00789 -0.00740 1.96539 A20 1.90276 0.00062 0.00000 0.00230 0.00218 1.90495 A21 1.89718 0.00298 0.00000 0.00076 0.00065 1.89783 A22 1.88003 -0.00253 0.00000 0.00239 0.00259 1.88262 A23 1.84302 0.00054 0.00000 0.00047 0.00040 1.84342 A24 2.24094 0.00089 0.00000 -0.03133 -0.03135 2.20960 A25 1.89451 0.00220 0.00000 0.03827 0.03817 1.93268 A26 1.85016 0.00132 0.00000 0.00897 0.00883 1.85899 A27 1.85042 0.00015 0.00000 -0.00289 -0.00271 1.84771 A28 2.23955 -0.00063 0.00000 -0.00834 -0.00838 2.23116 A29 1.99882 0.00137 0.00000 -0.00078 -0.00080 1.99802 A30 1.91102 -0.00069 0.00000 -0.00180 -0.00200 1.90902 A31 1.47053 0.00093 0.00000 -0.00853 -0.00863 1.46191 A32 2.23240 -0.00051 0.00000 -0.00006 0.00008 2.23248 A33 1.89410 0.00244 0.00000 0.00510 0.00461 1.89871 A34 2.00089 -0.00145 0.00000 0.00265 0.00291 2.00380 A35 2.10089 0.00034 0.00000 -0.00163 -0.00164 2.09924 A36 2.07071 -0.00115 0.00000 0.00104 0.00105 2.07176 A37 2.08714 0.00061 0.00000 0.00040 0.00041 2.08755 A38 2.07182 0.00167 0.00000 -0.00298 -0.00303 2.06879 A39 2.09835 -0.00067 0.00000 0.00166 0.00168 2.10003 A40 2.08945 -0.00092 0.00000 0.00034 0.00037 2.08982 A41 1.50914 -0.00121 0.00000 0.01295 0.01256 1.52170 A42 1.57284 0.00049 0.00000 0.01011 0.01020 1.58304 A43 1.86821 -0.00132 0.00000 0.00243 0.00184 1.87005 A44 1.86077 -0.00098 0.00000 0.00580 0.00486 1.86563 A45 1.87083 0.00058 0.00000 0.00426 0.00332 1.87415 A46 1.91632 -0.00004 0.00000 0.00001 0.00019 1.91651 A47 1.93489 -0.00082 0.00000 -0.00590 -0.00555 1.92934 A48 1.91553 0.00019 0.00000 -0.00013 0.00020 1.91572 A49 1.91038 -0.00018 0.00000 0.00192 0.00233 1.91271 A50 1.91540 0.00028 0.00000 -0.00004 -0.00038 1.91502 A51 1.85869 0.00046 0.00000 -0.05435 -0.05384 1.80485 D1 -1.25994 -0.00193 0.00000 0.02495 0.02494 -1.23501 D2 -1.35653 -0.00125 0.00000 0.01727 0.01719 -1.33933 D3 -3.03241 -0.00063 0.00000 0.02194 0.02196 -3.01044 D4 0.47518 0.00045 0.00000 0.04989 0.04982 0.52500 D5 0.92529 -0.00111 0.00000 0.02212 0.02218 0.94746 D6 0.82871 -0.00043 0.00000 0.01444 0.01443 0.84314 D7 -0.84717 0.00019 0.00000 0.01911 0.01920 -0.82797 D8 2.66041 0.00127 0.00000 0.04706 0.04706 2.70747 D9 2.91525 -0.00132 0.00000 0.02562 0.02564 2.94089 D10 2.81867 -0.00063 0.00000 0.01794 0.01789 2.83656 D11 1.14279 -0.00002 0.00000 0.02261 0.02266 1.16545 D12 -1.63282 0.00107 0.00000 0.05056 0.05052 -1.58229 D13 0.08733 -0.00188 0.00000 -0.05379 -0.05386 0.03347 D14 2.24325 0.00080 0.00000 -0.05709 -0.05723 2.18602 D15 -1.99610 -0.00001 0.00000 -0.05977 -0.05978 -2.05588 D16 -2.07812 -0.00227 0.00000 -0.05345 -0.05350 -2.13162 D17 0.07780 0.00040 0.00000 -0.05675 -0.05687 0.02093 D18 2.12164 -0.00041 0.00000 -0.05943 -0.05942 2.06222 D19 2.18515 -0.00231 0.00000 -0.05845 -0.05852 2.12663 D20 -1.94211 0.00036 0.00000 -0.06175 -0.06189 -2.00400 D21 0.10173 -0.00044 0.00000 -0.06443 -0.06444 0.03728 D22 -1.78641 0.00026 0.00000 0.02363 0.02371 -1.76270 D23 0.41937 -0.00097 0.00000 0.02050 0.02035 0.43972 D24 2.47774 -0.00039 0.00000 0.02512 0.02507 2.50281 D25 1.09549 -0.00048 0.00000 0.01743 0.01723 1.11272 D26 -0.93487 -0.00038 0.00000 0.01667 0.01668 -0.91819 D27 3.12950 -0.00014 0.00000 0.01829 0.01812 -3.13556 D28 1.09914 -0.00004 0.00000 0.01753 0.01758 1.11672 D29 -1.02623 -0.00053 0.00000 0.01972 0.01964 -1.00659 D30 -3.05660 -0.00043 0.00000 0.01895 0.01910 -3.03750 D31 -0.55015 -0.00001 0.00000 -0.02071 -0.02055 -0.57070 D32 2.82360 -0.00029 0.00000 -0.01601 -0.01589 2.80770 D33 1.14966 0.00031 0.00000 -0.00146 -0.00148 1.14818 D34 -1.75978 0.00004 0.00000 0.00325 0.00318 -1.75660 D35 1.55531 0.00011 0.00000 0.00371 0.00374 1.55906 D36 -1.35413 -0.00016 0.00000 0.00841 0.00840 -1.34573 D37 2.97331 0.00080 0.00000 0.00802 0.00804 2.98136 D38 0.06387 0.00053 0.00000 0.01273 0.01270 0.07657 D39 2.98799 -0.00040 0.00000 0.02072 0.02088 3.00887 D40 0.79046 0.00037 0.00000 0.02872 0.02861 0.81907 D41 -1.19856 -0.00046 0.00000 0.02657 0.02649 -1.17207 D42 -0.61481 0.00076 0.00000 0.03583 0.03604 -0.57877 D43 -2.81234 0.00153 0.00000 0.04383 0.04377 -2.76856 D44 1.48183 0.00070 0.00000 0.04168 0.04165 1.52348 D45 -2.77798 -0.00100 0.00000 -0.00688 -0.00695 -2.78493 D46 0.60033 -0.00012 0.00000 -0.00604 -0.00615 0.59418 D47 -0.11354 0.00022 0.00000 0.00869 0.00868 -0.10486 D48 -3.01841 0.00110 0.00000 0.00953 0.00948 -3.00893 D49 -1.34240 -0.00008 0.00000 -0.01994 -0.02016 -1.36256 D50 0.84894 0.00180 0.00000 -0.02201 -0.02249 0.82645 D51 2.86208 0.00054 0.00000 -0.01866 -0.01898 2.84310 D52 1.24247 0.00097 0.00000 -0.03563 -0.03552 1.20695 D53 -0.16056 0.00156 0.00000 0.03585 0.03601 -0.12456 D54 1.70810 0.00023 0.00000 0.03741 0.03716 1.74526 D55 2.20689 0.00067 0.00000 0.01909 0.01882 2.22571 D56 -0.32300 -0.00027 0.00000 0.00088 0.00091 -0.32210 D57 -1.52995 0.00067 0.00000 -0.00330 -0.00360 -1.53355 D58 1.77152 -0.00048 0.00000 -0.01393 -0.01389 1.75763 D59 -1.98255 0.00005 0.00000 0.00092 0.00104 -1.98150 D60 0.04714 0.00061 0.00000 -0.03461 -0.03451 0.01264 D61 2.57626 0.00115 0.00000 -0.01976 -0.01957 2.55669 D62 -2.52265 0.00005 0.00000 -0.01351 -0.01344 -2.53609 D63 0.00647 0.00059 0.00000 0.00133 0.00149 0.00796 D64 1.87049 0.00092 0.00000 0.05171 0.05153 1.92202 D65 -2.77441 -0.00024 0.00000 0.06421 0.06428 -2.71013 D66 -0.11835 -0.00037 0.00000 0.04363 0.04362 -0.07473 D67 1.66314 -0.00041 0.00000 -0.03214 -0.03218 1.63096 D68 0.10912 -0.00064 0.00000 -0.04656 -0.04663 0.06249 D69 -2.00096 0.00019 0.00000 -0.02070 -0.02063 -2.02159 D70 2.72822 -0.00004 0.00000 -0.03512 -0.03508 2.69313 D71 0.00043 -0.00094 0.00000 -0.00176 -0.00179 -0.00136 D72 2.91108 -0.00063 0.00000 -0.00626 -0.00624 2.90484 D73 -2.90635 -0.00003 0.00000 -0.00065 -0.00071 -2.90706 D74 0.00430 0.00027 0.00000 -0.00515 -0.00516 -0.00086 D75 -1.68704 0.00147 0.00000 0.05617 0.05653 -1.63052 D76 2.51632 0.00093 0.00000 0.05383 0.05424 2.57056 D77 0.39703 0.00113 0.00000 0.05774 0.05820 0.45523 D78 -0.18011 0.00037 0.00000 0.07278 0.07278 -0.10733 D79 -2.25994 -0.00017 0.00000 0.07044 0.07050 -2.18944 D80 1.90396 0.00004 0.00000 0.07435 0.07446 1.97842 D81 0.18342 -0.00001 0.00000 -0.07149 -0.07154 0.11189 D82 2.26375 0.00038 0.00000 -0.06906 -0.06925 2.19450 D83 -1.91633 0.00073 0.00000 -0.06800 -0.06814 -1.98446 D84 -1.52883 -0.00053 0.00000 0.00041 0.00069 -1.52814 D85 0.53134 -0.00042 0.00000 0.00328 0.00285 0.53419 D86 2.63452 -0.00013 0.00000 0.00429 0.00431 2.63884 Item Value Threshold Converged? Maximum Force 0.005219 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.124448 0.001800 NO RMS Displacement 0.025679 0.001200 NO Predicted change in Energy=-2.839344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676610 -0.330461 1.632028 2 6 0 1.023470 -1.379435 0.595766 3 6 0 1.363412 1.183866 -0.306748 4 6 0 0.893928 1.128510 1.130754 5 1 0 -0.350140 -0.484212 1.978820 6 1 0 1.312686 -0.506939 2.510817 7 1 0 -0.004866 1.746699 1.231475 8 1 0 1.657837 1.613482 1.753705 9 6 0 -0.838513 -0.864447 -0.752059 10 1 0 -0.640767 -1.773572 -1.291580 11 6 0 -0.660685 0.437811 -1.188005 12 1 0 -0.303015 0.771596 -2.148052 13 1 0 1.407344 2.178586 -0.748827 14 1 0 0.766277 -2.403715 0.859229 15 6 0 2.180405 0.184689 -0.813360 16 1 0 2.782572 0.365982 -1.701479 17 6 0 2.003717 -1.137327 -0.347824 18 1 0 2.469833 -1.964075 -0.880491 19 8 0 -1.651209 1.241267 -0.620209 20 8 0 -1.943718 -0.922482 0.088551 21 6 0 -2.409052 0.416618 0.254920 22 1 0 -3.474560 0.475093 -0.007834 23 1 0 -2.266863 0.729026 1.298616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514761 0.000000 3 C 2.554161 2.738724 0.000000 4 C 1.557915 2.567641 1.513239 0.000000 5 H 1.094586 2.145010 3.307955 2.206307 0.000000 6 H 1.099094 2.124222 3.286346 2.180510 1.746003 7 H 2.222486 3.351763 2.134267 1.095506 2.377962 8 H 2.180945 3.271207 2.125258 1.098554 2.912553 9 C 2.874824 2.355595 3.040126 3.243180 2.800141 10 H 3.516467 2.546979 3.705816 4.079837 3.527383 11 C 3.214216 3.052966 2.330275 2.875853 3.312906 12 H 4.057487 3.730286 2.517409 3.508650 4.313971 13 H 3.535217 3.822932 1.089418 2.213387 4.197535 14 H 2.214417 1.088443 3.819269 3.544945 2.486838 15 C 2.916625 2.402211 1.386538 2.515034 3.827186 16 H 4.004045 3.379091 2.151331 3.488548 4.907271 17 C 2.516359 1.381978 2.408240 2.924353 3.373496 18 H 3.492434 2.147813 3.385688 4.011566 4.279942 19 O 3.600228 3.937079 3.031417 3.091328 3.380091 20 O 3.098214 3.044713 3.940822 3.653080 2.510915 21 C 3.460616 3.888983 3.890453 3.490494 2.832392 22 H 4.535447 4.902641 4.898743 4.561472 3.824796 23 H 3.146062 3.970630 3.995369 3.190355 2.368217 6 7 8 9 10 6 H 0.000000 7 H 2.907154 0.000000 8 H 2.277835 1.747871 0.000000 9 C 3.924517 3.383409 4.318651 0.000000 10 H 4.458539 4.377498 5.101909 1.075498 0.000000 11 C 4.297445 2.827927 3.925736 1.384755 2.213897 12 H 5.094134 3.530003 4.447181 2.216346 2.706566 13 H 4.224487 2.470316 2.577743 3.782054 4.484294 14 H 2.573727 4.237825 4.211037 2.746078 2.646286 15 C 3.504488 3.375890 2.984015 3.196609 3.467346 16 H 4.545987 4.275326 3.841820 3.940509 4.057703 17 C 3.007781 3.853077 3.478938 2.883773 2.879024 18 H 3.868230 4.935015 4.516330 3.488672 3.143424 19 O 4.652336 2.528762 4.089474 2.260949 3.249768 20 O 4.079733 3.491411 4.709039 1.389774 2.080096 21 C 4.448973 2.915970 4.496490 2.263123 3.211764 22 H 5.497792 3.897646 5.544407 3.049095 3.838604 23 H 3.976206 2.481289 4.048782 2.963884 3.951746 11 12 13 14 15 11 C 0.000000 12 H 1.077511 0.000000 13 H 2.738598 2.619691 0.000000 14 H 3.781753 4.502190 4.898397 0.000000 15 C 2.876843 2.879799 2.139489 3.390744 0.000000 16 H 3.482074 3.144011 2.466644 4.277136 1.088222 17 C 3.207181 3.493684 3.392897 2.142889 1.412681 18 H 3.957747 4.096253 4.278768 2.474270 2.169207 19 O 1.396091 2.091057 3.201539 4.617236 3.979313 20 O 2.264104 3.250261 4.641922 3.183091 4.364363 21 C 2.266995 3.214914 4.321680 4.289776 4.717852 22 H 3.051570 3.837595 5.223404 5.198464 5.719426 23 H 2.974541 3.967118 4.448937 4.382586 4.953275 16 17 18 19 20 16 H 0.000000 17 C 2.167702 0.000000 18 H 2.490179 1.088352 0.000000 19 O 4.646900 4.369255 5.227327 0.000000 20 O 5.215570 3.977289 4.637175 2.295586 0.000000 21 C 5.548245 4.717052 5.546203 1.421346 1.427376 22 H 6.483212 5.720753 6.484356 2.070419 2.075086 23 H 5.884655 4.942863 5.868354 2.079257 2.072718 21 22 23 21 C 0.000000 22 H 1.098985 0.000000 23 H 1.098689 1.797172 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802955 0.724529 1.441134 2 6 0 -1.203742 1.371130 0.131258 3 6 0 -1.206114 -1.365709 0.029715 4 6 0 -0.828662 -0.832480 1.394665 5 1 0 0.178975 1.098178 1.748249 6 1 0 -1.503880 1.072579 2.212868 7 1 0 0.125699 -1.278595 1.695182 8 1 0 -1.568685 -1.202333 2.117435 9 6 0 0.777811 0.714380 -0.960050 10 1 0 0.512007 1.392958 -1.750984 11 6 0 0.770231 -0.670026 -0.990221 12 1 0 0.507170 -1.312871 -1.813980 13 1 0 -1.114475 -2.444032 -0.095399 14 1 0 -1.076822 2.451015 0.081765 15 6 0 -2.098186 -0.667977 -0.770201 16 1 0 -2.624812 -1.175077 -1.576267 17 6 0 -2.095613 0.743727 -0.717738 18 1 0 -2.618989 1.313359 -1.483314 19 8 0 1.809353 -1.142977 -0.186721 20 8 0 1.819904 1.152315 -0.151517 21 6 0 2.420088 -0.010860 0.417876 22 1 0 3.498811 -0.013069 0.207834 23 1 0 2.253802 -0.017095 1.503890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000447 1.0071116 0.9446763 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4017275348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008069 -0.003275 -0.001817 Ang= 1.02 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=164758057. 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) = -500.488567914 A.U. after 12 cycles NFock= 12 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 -0.001425704 0.000380649 0.000901946 2 6 0.001835682 0.001270423 0.000217104 3 6 0.007515066 -0.001823284 -0.000536754 4 6 -0.000583161 -0.000242310 -0.002355027 5 1 -0.000760491 -0.000669352 0.000192644 6 1 -0.000033076 -0.000201708 -0.000134345 7 1 -0.001284558 -0.001524506 0.001559641 8 1 0.000369280 0.000320775 -0.000520959 9 6 -0.001919488 0.002873328 -0.002119136 10 1 0.000740502 -0.000702320 -0.000277520 11 6 -0.003420347 -0.001775686 0.001971574 12 1 -0.000713172 -0.000007377 0.000655399 13 1 -0.000584367 -0.000275724 -0.000362534 14 1 0.000542023 -0.000356625 0.000062004 15 6 -0.000555387 0.001649510 0.001395190 16 1 -0.000294235 -0.000038699 -0.000276627 17 6 0.000354835 0.000637772 0.000676038 18 1 -0.000175927 0.000064277 -0.000226593 19 8 0.001289339 0.001340809 -0.001294188 20 8 -0.001176873 0.000558223 0.001078977 21 6 -0.000690187 -0.002090867 0.000009704 22 1 -0.000055930 -0.000200125 -0.000132873 23 1 0.001026178 0.000812817 -0.000483667 ------------------------------------------------------------------- Cartesian Forces: Max 0.007515066 RMS 0.001431357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003609764 RMS 0.000873522 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02642 0.00071 0.00105 0.00233 0.00457 Eigenvalues --- 0.00646 0.00857 0.01025 0.01078 0.01379 Eigenvalues --- 0.01542 0.01803 0.01980 0.02065 0.02230 Eigenvalues --- 0.02545 0.02950 0.03348 0.03454 0.03925 Eigenvalues --- 0.04482 0.04691 0.05010 0.05926 0.06053 Eigenvalues --- 0.06325 0.06341 0.06550 0.07468 0.07960 Eigenvalues --- 0.08176 0.10404 0.10563 0.11217 0.12176 Eigenvalues --- 0.12554 0.14800 0.15151 0.17363 0.18431 Eigenvalues --- 0.20349 0.22366 0.23713 0.25408 0.27001 Eigenvalues --- 0.28094 0.28585 0.29095 0.30095 0.30803 Eigenvalues --- 0.31215 0.31585 0.32458 0.33198 0.34565 Eigenvalues --- 0.34788 0.35264 0.35920 0.36257 0.41247 Eigenvalues --- 0.46026 0.52471 0.53600 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D69 1 0.46299 0.28175 -0.21836 -0.21448 0.20204 D42 D44 D43 A31 D46 1 0.18244 0.17478 0.17256 0.16867 -0.16692 RFO step: Lambda0=5.554686396D-04 Lambda=-7.49779888D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01685221 RMS(Int)= 0.00031427 Iteration 2 RMS(Cart)= 0.00031070 RMS(Int)= 0.00014714 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 -0.00043 0.00000 0.00086 0.00092 2.86341 R2 2.94403 0.00019 0.00000 -0.00010 -0.00021 2.94382 R3 2.06847 0.00063 0.00000 0.00174 0.00169 2.07016 R4 2.07699 -0.00009 0.00000 -0.00042 -0.00042 2.07656 R5 4.45143 0.00299 0.00000 -0.09074 -0.09095 4.36048 R6 4.81309 0.00086 0.00000 -0.04202 -0.04199 4.77110 R7 2.05686 -0.00007 0.00000 0.00154 0.00151 2.05837 R8 2.61156 0.00072 0.00000 0.01011 0.01018 2.62174 R9 2.85961 0.00145 0.00000 0.00347 0.00338 2.86298 R10 2.05870 -0.00013 0.00000 -0.00069 -0.00069 2.05802 R11 2.62018 -0.00361 0.00000 0.00010 0.00011 2.62029 R12 2.07021 0.00169 0.00000 -0.00029 -0.00036 2.06985 R13 2.07597 0.00010 0.00000 0.00080 0.00080 2.07677 R14 4.47528 -0.00035 0.00000 -0.04745 -0.04732 4.42796 R15 4.77867 0.00068 0.00000 -0.04350 -0.04352 4.73514 R16 2.03240 0.00077 0.00000 0.00430 0.00424 2.03664 R17 2.61681 -0.00222 0.00000 0.00951 0.00958 2.62639 R18 2.62629 0.00115 0.00000 0.00719 0.00727 2.63357 R19 5.00076 0.00009 0.00000 -0.02992 -0.02976 4.97100 R20 2.03620 -0.00082 0.00000 -0.00036 -0.00036 2.03584 R21 2.63823 -0.00248 0.00000 -0.00723 -0.00716 2.63107 R22 2.05644 0.00006 0.00000 0.00018 0.00018 2.05662 R23 2.66958 -0.00080 0.00000 -0.01103 -0.01093 2.65865 R24 2.05669 -0.00001 0.00000 -0.00010 -0.00010 2.05659 R25 2.68595 0.00039 0.00000 0.00760 0.00755 2.69350 R26 2.69735 -0.00078 0.00000 -0.00639 -0.00662 2.69073 R27 2.07678 0.00008 0.00000 -0.00155 -0.00155 2.07523 R28 2.07622 -0.00060 0.00000 0.00002 0.00003 2.07625 A1 1.97845 -0.00154 0.00000 -0.01169 -0.01176 1.96670 A2 1.91162 0.00052 0.00000 0.00115 0.00117 1.91279 A3 1.87892 0.00047 0.00000 -0.00008 0.00001 1.87892 A4 1.94371 0.00110 0.00000 0.00510 0.00515 1.94887 A5 1.90382 0.00009 0.00000 0.00413 0.00400 1.90783 A6 1.84106 -0.00060 0.00000 0.00225 0.00225 1.84332 A7 1.62986 -0.00081 0.00000 0.01025 0.01021 1.64008 A8 2.05384 -0.00063 0.00000 0.01516 0.01508 2.06891 A9 2.01748 0.00054 0.00000 -0.00163 -0.00181 2.01567 A10 2.10389 -0.00010 0.00000 -0.00460 -0.00520 2.09869 A11 1.72891 -0.00060 0.00000 0.00971 0.00968 1.73859 A12 1.70288 0.00200 0.00000 0.02592 0.02612 1.72900 A13 1.55543 0.00136 0.00000 0.02265 0.02276 1.57818 A14 2.09179 -0.00069 0.00000 -0.01203 -0.01245 2.07934 A15 2.01684 -0.00012 0.00000 -0.00020 -0.00017 2.01667 A16 2.09849 0.00064 0.00000 0.00139 0.00125 2.09973 A17 2.07825 -0.00012 0.00000 0.00274 0.00281 2.08106 A18 1.96405 0.00083 0.00000 0.00377 0.00369 1.96773 A19 1.96539 -0.00228 0.00000 -0.01920 -0.01909 1.94630 A20 1.90495 0.00050 0.00000 0.00379 0.00370 1.90865 A21 1.89783 0.00245 0.00000 0.01440 0.01444 1.91228 A22 1.88262 -0.00189 0.00000 -0.00389 -0.00385 1.87877 A23 1.84342 0.00033 0.00000 0.00142 0.00140 1.84482 A24 2.20960 0.00075 0.00000 -0.03626 -0.03622 2.17338 A25 1.93268 0.00176 0.00000 0.01543 0.01530 1.94798 A26 1.85899 0.00101 0.00000 0.00558 0.00562 1.86461 A27 1.84771 0.00010 0.00000 0.01540 0.01538 1.86309 A28 2.23116 -0.00042 0.00000 -0.01392 -0.01426 2.21691 A29 1.99802 0.00109 0.00000 -0.00275 -0.00323 1.99479 A30 1.90902 -0.00059 0.00000 -0.00675 -0.00691 1.90211 A31 1.46191 0.00070 0.00000 -0.02026 -0.02038 1.44153 A32 2.23248 -0.00042 0.00000 -0.01508 -0.01533 2.21714 A33 1.89871 0.00179 0.00000 0.00419 0.00410 1.90281 A34 2.00380 -0.00104 0.00000 -0.00951 -0.00983 1.99398 A35 2.09924 0.00035 0.00000 0.00044 0.00044 2.09968 A36 2.07176 -0.00098 0.00000 -0.00485 -0.00488 2.06689 A37 2.08755 0.00048 0.00000 0.00348 0.00349 2.09104 A38 2.06879 0.00136 0.00000 -0.00148 -0.00145 2.06734 A39 2.10003 -0.00054 0.00000 -0.00093 -0.00093 2.09910 A40 2.08982 -0.00074 0.00000 0.00091 0.00086 2.09068 A41 1.52170 -0.00106 0.00000 -0.01403 -0.01416 1.50754 A42 1.58304 0.00042 0.00000 -0.03461 -0.03442 1.54862 A43 1.87005 -0.00088 0.00000 -0.00393 -0.00420 1.86584 A44 1.86563 -0.00073 0.00000 0.00018 0.00004 1.86567 A45 1.87415 0.00041 0.00000 0.00138 0.00118 1.87533 A46 1.91651 -0.00005 0.00000 -0.00085 -0.00096 1.91555 A47 1.92934 -0.00063 0.00000 -0.01313 -0.01274 1.91659 A48 1.91572 0.00017 0.00000 0.00060 0.00074 1.91646 A49 1.91271 -0.00016 0.00000 0.00498 0.00472 1.91743 A50 1.91502 0.00025 0.00000 0.00692 0.00691 1.92193 A51 1.80485 0.00031 0.00000 0.01861 0.01821 1.82306 D1 -1.23501 -0.00156 0.00000 0.00888 0.00870 -1.22631 D2 -1.33933 -0.00103 0.00000 0.00537 0.00522 -1.33411 D3 -3.01044 -0.00057 0.00000 -0.00687 -0.00699 -3.01743 D4 0.52500 0.00027 0.00000 0.04479 0.04466 0.56966 D5 0.94746 -0.00083 0.00000 0.00788 0.00774 0.95521 D6 0.84314 -0.00030 0.00000 0.00437 0.00427 0.84741 D7 -0.82797 0.00016 0.00000 -0.00787 -0.00794 -0.83591 D8 2.70747 0.00100 0.00000 0.04380 0.04371 2.75118 D9 2.94089 -0.00103 0.00000 0.01108 0.01100 2.95189 D10 2.83656 -0.00050 0.00000 0.00756 0.00752 2.84408 D11 1.16545 -0.00004 0.00000 -0.00467 -0.00469 1.16076 D12 -1.58229 0.00080 0.00000 0.04699 0.04696 -1.53533 D13 0.03347 -0.00145 0.00000 -0.03259 -0.03265 0.00082 D14 2.18602 0.00069 0.00000 -0.02533 -0.02537 2.16065 D15 -2.05588 0.00005 0.00000 -0.03267 -0.03268 -2.08856 D16 -2.13162 -0.00184 0.00000 -0.02921 -0.02926 -2.16088 D17 0.02093 0.00030 0.00000 -0.02195 -0.02198 -0.00105 D18 2.06222 -0.00034 0.00000 -0.02929 -0.02929 2.03293 D19 2.12663 -0.00179 0.00000 -0.03739 -0.03746 2.08917 D20 -2.00400 0.00035 0.00000 -0.03013 -0.03019 -2.03419 D21 0.03728 -0.00029 0.00000 -0.03747 -0.03749 -0.00021 D22 -1.76270 0.00002 0.00000 0.00503 0.00517 -1.75753 D23 0.43972 -0.00078 0.00000 -0.00556 -0.00547 0.43426 D24 2.50281 -0.00045 0.00000 0.00339 0.00341 2.50622 D25 1.11272 -0.00045 0.00000 0.00971 0.00959 1.12230 D26 -0.91819 -0.00029 0.00000 0.00756 0.00746 -0.91073 D27 -3.13556 -0.00016 0.00000 0.01159 0.01143 -3.12413 D28 1.11672 0.00000 0.00000 0.00944 0.00931 1.12602 D29 -1.00659 -0.00049 0.00000 0.00854 0.00845 -0.99814 D30 -3.03750 -0.00033 0.00000 0.00638 0.00633 -3.03117 D31 -0.57070 0.00002 0.00000 -0.03352 -0.03345 -0.60415 D32 2.80770 -0.00021 0.00000 -0.02656 -0.02646 2.78124 D33 1.14818 0.00026 0.00000 -0.00644 -0.00647 1.14171 D34 -1.75660 0.00004 0.00000 0.00052 0.00052 -1.75608 D35 1.55906 0.00015 0.00000 -0.00120 -0.00118 1.55788 D36 -1.34573 -0.00008 0.00000 0.00577 0.00581 -1.33992 D37 2.98136 0.00061 0.00000 0.01792 0.01761 2.99897 D38 0.07657 0.00039 0.00000 0.02488 0.02460 0.10118 D39 3.00887 -0.00026 0.00000 -0.00078 -0.00067 3.00819 D40 0.81907 0.00026 0.00000 0.01059 0.01059 0.82967 D41 -1.17207 -0.00039 0.00000 0.00366 0.00363 -1.16844 D42 -0.57877 0.00060 0.00000 0.00909 0.00923 -0.56954 D43 -2.76856 0.00113 0.00000 0.02046 0.02050 -2.74807 D44 1.52348 0.00048 0.00000 0.01354 0.01354 1.53701 D45 -2.78493 -0.00075 0.00000 0.00039 0.00035 -2.78458 D46 0.59418 -0.00006 0.00000 0.00429 0.00431 0.59850 D47 -0.10486 0.00016 0.00000 0.00985 0.00985 -0.09501 D48 -3.00893 0.00085 0.00000 0.01375 0.01381 -2.99512 D49 -1.36256 -0.00004 0.00000 -0.02307 -0.02320 -1.38576 D50 0.82645 0.00125 0.00000 -0.02102 -0.02131 0.80514 D51 2.84310 0.00039 0.00000 -0.01800 -0.01815 2.82495 D52 1.20695 0.00081 0.00000 0.03589 0.03590 1.24285 D53 -0.12456 0.00097 0.00000 0.03136 0.03104 -0.09351 D54 1.74526 0.00007 0.00000 0.02910 0.02922 1.77448 D55 2.22571 0.00049 0.00000 0.02177 0.02159 2.24730 D56 -0.32210 -0.00021 0.00000 -0.00111 -0.00121 -0.32331 D57 -1.53355 0.00053 0.00000 -0.02512 -0.02503 -1.55858 D58 1.75763 -0.00029 0.00000 0.01844 0.01836 1.77599 D59 -1.98150 0.00012 0.00000 -0.02060 -0.02046 -2.00197 D60 0.01264 0.00057 0.00000 -0.00770 -0.00760 0.00503 D61 2.55669 0.00098 0.00000 -0.04674 -0.04642 2.51026 D62 -2.53609 0.00005 0.00000 0.03600 0.03584 -2.50026 D63 0.00796 0.00047 0.00000 -0.00303 -0.00299 0.00497 D64 1.92202 0.00061 0.00000 -0.00999 -0.01014 1.91188 D65 -2.71013 -0.00030 0.00000 0.02005 0.01998 -2.69015 D66 -0.07473 -0.00033 0.00000 -0.02121 -0.02131 -0.09604 D67 1.63096 -0.00028 0.00000 -0.01467 -0.01458 1.61638 D68 0.06249 -0.00043 0.00000 0.02572 0.02558 0.08807 D69 -2.02159 0.00015 0.00000 -0.05095 -0.05082 -2.07241 D70 2.69313 -0.00001 0.00000 -0.01056 -0.01067 2.68246 D71 -0.00136 -0.00071 0.00000 0.00551 0.00544 0.00408 D72 2.90484 -0.00046 0.00000 -0.00166 -0.00176 2.90308 D73 -2.90706 -0.00002 0.00000 0.00980 0.00980 -2.89726 D74 -0.00086 0.00024 0.00000 0.00263 0.00260 0.00174 D75 -1.63052 0.00118 0.00000 -0.01330 -0.01336 -1.64388 D76 2.57056 0.00076 0.00000 -0.01436 -0.01441 2.55615 D77 0.45523 0.00089 0.00000 -0.01394 -0.01419 0.44104 D78 -0.10733 0.00021 0.00000 -0.03864 -0.03864 -0.14597 D79 -2.18944 -0.00022 0.00000 -0.03970 -0.03969 -2.22913 D80 1.97842 -0.00009 0.00000 -0.03927 -0.03947 1.93894 D81 0.11189 0.00007 0.00000 0.03693 0.03701 0.14890 D82 2.19450 0.00035 0.00000 0.03706 0.03698 2.23148 D83 -1.98446 0.00066 0.00000 0.04909 0.04898 -1.93548 D84 -1.52814 -0.00033 0.00000 -0.03377 -0.03397 -1.56211 D85 0.53419 -0.00030 0.00000 -0.03694 -0.03733 0.49686 D86 2.63884 -0.00003 0.00000 -0.02876 -0.02903 2.60980 Item Value Threshold Converged? Maximum Force 0.003610 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.092309 0.001800 NO RMS Displacement 0.016899 0.001200 NO Predicted change in Energy=-1.102454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666291 -0.334088 1.628687 2 6 0 1.001789 -1.372326 0.577267 3 6 0 1.367143 1.181038 -0.310398 4 6 0 0.875693 1.123897 1.121563 5 1 0 -0.355567 -0.493783 1.989780 6 1 0 1.317721 -0.514568 2.495047 7 1 0 -0.038947 1.718512 1.219464 8 1 0 1.624646 1.624484 1.751037 9 6 0 -0.826527 -0.866058 -0.736259 10 1 0 -0.646127 -1.770698 -1.293584 11 6 0 -0.653582 0.439300 -1.180944 12 1 0 -0.315939 0.753755 -2.154459 13 1 0 1.405397 2.174688 -0.754510 14 1 0 0.757996 -2.400985 0.839701 15 6 0 2.194854 0.185256 -0.806351 16 1 0 2.809573 0.369362 -1.685359 17 6 0 2.008223 -1.131287 -0.346733 18 1 0 2.480889 -1.959260 -0.871558 19 8 0 -1.653481 1.240528 -0.636202 20 8 0 -1.944373 -0.917653 0.094369 21 6 0 -2.396315 0.421940 0.263636 22 1 0 -3.466638 0.486300 0.026503 23 1 0 -2.218015 0.748205 1.297516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515249 0.000000 3 C 2.558681 2.727837 0.000000 4 C 1.557801 2.557985 1.515025 0.000000 5 H 1.095483 2.146961 3.326195 2.210586 0.000000 6 H 1.098869 2.124486 3.278421 2.183212 1.748033 7 H 2.208617 3.323978 2.146264 1.095316 2.363871 8 H 2.183900 3.278194 2.124257 1.098980 2.909518 9 C 2.846835 2.307466 3.030536 3.210760 2.791358 10 H 3.510834 2.524760 3.705760 4.065409 3.534885 11 C 3.199096 3.018865 2.321930 2.847612 3.318575 12 H 4.057138 3.703911 2.532962 3.505611 4.328121 13 H 3.538342 3.810228 1.089055 2.214587 4.213414 14 H 2.214265 1.089241 3.811125 3.538092 2.490004 15 C 2.921580 2.400804 1.386599 2.517556 3.845008 16 H 4.008915 3.379503 2.151729 3.491136 4.926436 17 C 2.517656 1.387366 2.399823 2.919653 3.384258 18 H 3.490727 2.152051 3.378876 4.006875 4.287232 19 O 3.604231 3.917904 3.038727 3.082217 3.404144 20 O 3.083869 3.019899 3.941381 3.629852 2.509294 21 C 3.437222 3.855498 3.881927 3.454680 2.825380 22 H 4.507897 4.870798 4.895059 4.523442 3.807070 23 H 3.098428 3.922059 3.952985 3.121399 2.343177 6 7 8 9 10 6 H 0.000000 7 H 2.907629 0.000000 8 H 2.285453 1.748987 0.000000 9 C 3.893929 3.335437 4.289254 0.000000 10 H 4.448402 4.342656 5.094447 1.077742 0.000000 11 C 4.278879 2.788569 3.897628 1.389825 2.212879 12 H 5.088751 3.520062 4.447127 2.212642 2.687563 13 H 4.218934 2.488132 2.574599 3.771996 4.479445 14 H 2.571387 4.213027 4.217347 2.711156 2.630538 15 C 3.486881 3.382997 2.989440 3.199831 3.483436 16 H 4.525787 4.286289 3.845543 3.955791 4.083529 17 C 2.988787 3.842556 3.484544 2.873654 2.889801 18 H 3.843712 4.924222 4.522652 3.486029 3.160996 19 O 4.659734 2.505731 4.073384 2.265297 3.242591 20 O 4.070257 3.441781 4.684540 1.393623 2.083156 21 C 4.432866 2.855151 4.452707 2.263396 3.208699 22 H 5.475905 3.832828 5.494603 3.062819 3.846030 23 H 3.940826 2.386614 3.967316 2.945899 3.940748 11 12 13 14 15 11 C 0.000000 12 H 1.077320 0.000000 13 H 2.726319 2.634749 0.000000 14 H 3.760688 4.480035 4.888499 0.000000 15 C 2.884172 2.905971 2.140975 3.385659 0.000000 16 H 3.500396 3.183809 2.469290 4.273140 1.088315 17 C 3.201228 3.496139 3.385137 2.140754 1.406899 18 H 3.959005 4.102260 4.273162 2.468175 2.164490 19 O 1.392303 2.081123 3.200530 4.610220 3.994025 20 O 2.265808 3.240776 4.637255 3.171528 4.377317 21 C 2.263675 3.207062 4.308336 4.272052 4.720140 22 H 3.061604 3.841228 5.215109 5.181239 5.730337 23 H 2.947140 3.941326 4.401679 4.357021 4.921035 16 17 18 19 20 16 H 0.000000 17 C 2.164724 0.000000 18 H 2.488531 1.088298 0.000000 19 O 4.666746 4.372343 5.233265 0.000000 20 O 5.236778 3.982867 4.647677 2.296976 0.000000 21 C 5.559012 4.710097 5.544898 1.425341 1.423872 22 H 6.506533 5.721014 6.493101 2.072577 2.071951 23 H 5.858132 4.908883 5.840800 2.073727 2.073047 21 22 23 21 C 0.000000 22 H 1.098165 0.000000 23 H 1.098702 1.800868 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784232 0.751163 1.430884 2 6 0 -1.179018 1.364925 0.102946 3 6 0 -1.210644 -1.362273 0.053055 4 6 0 -0.803054 -0.806260 1.402136 5 1 0 0.193429 1.138143 1.738305 6 1 0 -1.495493 1.109253 2.188111 7 1 0 0.166023 -1.225152 1.693918 8 1 0 -1.522815 -1.175648 2.145945 9 6 0 0.759614 0.705300 -0.960540 10 1 0 0.508227 1.364527 -1.775249 11 6 0 0.756706 -0.684422 -0.977191 12 1 0 0.506890 -1.322833 -1.808239 13 1 0 -1.114735 -2.441334 -0.058612 14 1 0 -1.065504 2.446040 0.034013 15 6 0 -2.117768 -0.677229 -0.740984 16 1 0 -2.661984 -1.197369 -1.526932 17 6 0 -2.103297 0.729326 -0.713454 18 1 0 -2.637840 1.290553 -1.477444 19 8 0 1.810464 -1.149845 -0.195216 20 8 0 1.820430 1.146992 -0.172021 21 6 0 2.409870 -0.009130 0.413944 22 1 0 3.491466 -0.012250 0.223929 23 1 0 2.216128 -0.019507 1.495380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9112780 1.0118336 0.9476705 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 650.4325156827 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007173 -0.003228 0.000600 Ang= 0.90 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=164758057. 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) = -500.488654288 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.000396490 -0.000053847 0.000014989 2 6 -0.000031702 -0.000320666 -0.000117800 3 6 -0.000613942 0.000153086 -0.000117394 4 6 0.000078477 0.000082072 0.000110728 5 1 -0.000040920 -0.000138566 -0.000129132 6 1 0.000045876 0.000032103 -0.000002866 7 1 -0.000085830 0.000226477 -0.000149501 8 1 -0.000063438 -0.000081009 0.000103488 9 6 0.000143480 -0.000036793 0.000170755 10 1 -0.000182240 0.000241357 0.000118511 11 6 0.000144722 -0.000317093 -0.000331872 12 1 0.000231117 0.000031475 0.000040563 13 1 0.000043878 0.000010158 0.000021675 14 1 -0.000047035 0.000082841 -0.000041568 15 6 -0.000189536 0.000310484 -0.000082524 16 1 0.000020465 0.000027168 0.000042981 17 6 -0.000079497 -0.000469294 0.000285382 18 1 -0.000017621 -0.000020214 0.000019663 19 8 -0.000255308 -0.000262150 0.000250025 20 8 0.000427369 -0.000028096 -0.000337191 21 6 0.000192249 0.000452010 0.000122545 22 1 0.000001751 0.000006293 0.000098463 23 1 -0.000118804 0.000072203 -0.000089920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613942 RMS 0.000192473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489264 RMS 0.000123199 Search for a saddle point. Step number 14 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 6 7 8 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02807 0.00065 0.00121 0.00247 0.00394 Eigenvalues --- 0.00656 0.00868 0.01047 0.01096 0.01383 Eigenvalues --- 0.01530 0.01804 0.01982 0.02066 0.02247 Eigenvalues --- 0.02550 0.02946 0.03350 0.03455 0.03930 Eigenvalues --- 0.04479 0.04714 0.05002 0.05927 0.06038 Eigenvalues --- 0.06315 0.06329 0.06553 0.07450 0.07859 Eigenvalues --- 0.08115 0.10429 0.10567 0.11229 0.12170 Eigenvalues --- 0.12560 0.14831 0.15128 0.17377 0.18416 Eigenvalues --- 0.20331 0.22327 0.23717 0.25406 0.26989 Eigenvalues --- 0.28070 0.28600 0.29085 0.30094 0.30799 Eigenvalues --- 0.31207 0.31571 0.32514 0.33193 0.34551 Eigenvalues --- 0.34756 0.35264 0.35920 0.36258 0.41247 Eigenvalues --- 0.46032 0.52445 0.53609 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D69 1 0.46880 0.27705 -0.21480 -0.20895 0.20304 D42 A31 D46 D44 D43 1 0.17454 0.16740 -0.16567 0.16561 0.16312 RFO step: Lambda0=3.187633785D-06 Lambda=-5.37916138D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01594018 RMS(Int)= 0.00023382 Iteration 2 RMS(Cart)= 0.00024729 RMS(Int)= 0.00008582 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86341 0.00000 0.00000 -0.00056 -0.00060 2.86281 R2 2.94382 0.00006 0.00000 0.00034 0.00029 2.94411 R3 2.07016 0.00001 0.00000 0.00064 0.00059 2.07076 R4 2.07656 0.00002 0.00000 0.00005 0.00005 2.07661 R5 4.36048 -0.00025 0.00000 0.00861 0.00856 4.36904 R6 4.77110 -0.00010 0.00000 -0.00786 -0.00783 4.76327 R7 2.05837 -0.00006 0.00000 -0.00075 -0.00075 2.05761 R8 2.62174 -0.00035 0.00000 -0.00229 -0.00228 2.61947 R9 2.86298 -0.00016 0.00000 0.00067 0.00067 2.86365 R10 2.05802 0.00000 0.00000 -0.00019 -0.00019 2.05783 R11 2.62029 0.00013 0.00000 -0.00033 -0.00032 2.61997 R12 2.06985 -0.00006 0.00000 -0.00007 -0.00012 2.06973 R13 2.07677 -0.00002 0.00000 -0.00032 -0.00032 2.07645 R14 4.42796 0.00009 0.00000 -0.02201 -0.02195 4.40601 R15 4.73514 -0.00015 0.00000 -0.02223 -0.02239 4.71276 R16 2.03664 -0.00023 0.00000 -0.00116 -0.00111 2.03552 R17 2.62639 -0.00013 0.00000 -0.00242 -0.00239 2.62400 R18 2.63357 -0.00037 0.00000 -0.00232 -0.00225 2.63131 R19 4.97100 0.00001 0.00000 -0.02365 -0.02361 4.94738 R20 2.03584 0.00004 0.00000 -0.00013 -0.00013 2.03571 R21 2.63107 0.00038 0.00000 0.00204 0.00206 2.63314 R22 2.05662 -0.00002 0.00000 -0.00003 -0.00003 2.05659 R23 2.65865 0.00049 0.00000 0.00254 0.00257 2.66122 R24 2.05659 0.00000 0.00000 -0.00006 -0.00006 2.05652 R25 2.69350 -0.00028 0.00000 -0.00292 -0.00289 2.69061 R26 2.69073 0.00015 0.00000 0.00243 0.00241 2.69314 R27 2.07523 -0.00002 0.00000 -0.00099 -0.00099 2.07424 R28 2.07625 -0.00007 0.00000 0.00142 0.00158 2.07783 A1 1.96670 0.00023 0.00000 0.00193 0.00196 1.96866 A2 1.91279 -0.00008 0.00000 -0.00434 -0.00455 1.90824 A3 1.87892 -0.00008 0.00000 0.00051 0.00062 1.87954 A4 1.94887 -0.00020 0.00000 0.00009 0.00018 1.94904 A5 1.90783 0.00001 0.00000 -0.00081 -0.00091 1.90692 A6 1.84332 0.00010 0.00000 0.00270 0.00279 1.84611 A7 1.64008 0.00006 0.00000 -0.00223 -0.00236 1.63772 A8 2.06891 0.00000 0.00000 -0.00325 -0.00342 2.06549 A9 2.01567 -0.00005 0.00000 0.00181 0.00186 2.01753 A10 2.09869 -0.00001 0.00000 -0.00132 -0.00135 2.09734 A11 1.73859 0.00009 0.00000 -0.00357 -0.00358 1.73501 A12 1.72900 -0.00022 0.00000 -0.00094 -0.00084 1.72816 A13 1.57818 -0.00010 0.00000 0.00517 0.00528 1.58347 A14 2.07934 0.00010 0.00000 0.00245 0.00243 2.08177 A15 2.01667 0.00007 0.00000 -0.00020 -0.00020 2.01647 A16 2.09973 -0.00015 0.00000 -0.00010 -0.00010 2.09964 A17 2.08106 0.00005 0.00000 -0.00025 -0.00025 2.08082 A18 1.96773 -0.00010 0.00000 0.00000 -0.00008 1.96766 A19 1.94630 0.00028 0.00000 0.00211 0.00208 1.94838 A20 1.90865 -0.00010 0.00000 -0.00214 -0.00210 1.90655 A21 1.91228 -0.00030 0.00000 -0.00117 -0.00108 1.91120 A22 1.87877 0.00024 0.00000 0.00182 0.00184 1.88061 A23 1.84482 -0.00003 0.00000 -0.00069 -0.00073 1.84410 A24 2.17338 -0.00013 0.00000 -0.03555 -0.03570 2.13768 A25 1.94798 -0.00025 0.00000 0.00876 0.00874 1.95671 A26 1.86461 -0.00007 0.00000 0.00147 0.00144 1.86606 A27 1.86309 -0.00004 0.00000 0.00519 0.00515 1.86824 A28 2.21691 0.00005 0.00000 0.00141 0.00142 2.21833 A29 1.99479 -0.00014 0.00000 -0.00031 -0.00028 1.99451 A30 1.90211 0.00008 0.00000 0.00025 0.00022 1.90233 A31 1.44153 -0.00003 0.00000 0.01193 0.01190 1.45343 A32 2.21714 0.00006 0.00000 0.00746 0.00743 2.22457 A33 1.90281 -0.00017 0.00000 -0.00044 -0.00054 1.90227 A34 1.99398 0.00011 0.00000 0.00392 0.00389 1.99787 A35 2.09968 -0.00012 0.00000 -0.00112 -0.00112 2.09857 A36 2.06689 0.00022 0.00000 0.00212 0.00210 2.06898 A37 2.09104 -0.00008 0.00000 -0.00095 -0.00093 2.09010 A38 2.06734 -0.00023 0.00000 -0.00029 -0.00030 2.06704 A39 2.09910 0.00008 0.00000 0.00117 0.00119 2.10028 A40 2.09068 0.00014 0.00000 -0.00035 -0.00035 2.09032 A41 1.50754 0.00020 0.00000 0.00180 0.00172 1.50926 A42 1.54862 -0.00013 0.00000 -0.03788 -0.03793 1.51069 A43 1.86584 0.00009 0.00000 -0.00198 -0.00215 1.86369 A44 1.86567 0.00015 0.00000 -0.00189 -0.00207 1.86360 A45 1.87533 -0.00016 0.00000 -0.00164 -0.00181 1.87353 A46 1.91555 0.00004 0.00000 0.00135 0.00131 1.91686 A47 1.91659 0.00013 0.00000 0.00212 0.00233 1.91892 A48 1.91646 0.00001 0.00000 -0.00070 -0.00059 1.91588 A49 1.91743 0.00007 0.00000 -0.00008 -0.00021 1.91722 A50 1.92193 -0.00009 0.00000 -0.00105 -0.00104 1.92089 A51 1.82306 -0.00007 0.00000 0.01591 0.01552 1.83858 D1 -1.22631 0.00024 0.00000 0.01186 0.01180 -1.21450 D2 -1.33411 0.00017 0.00000 0.00555 0.00554 -1.32857 D3 -3.01743 0.00012 0.00000 0.01667 0.01669 -3.00074 D4 0.56966 0.00002 0.00000 0.00911 0.00909 0.57875 D5 0.95521 0.00010 0.00000 0.01009 0.01001 0.96522 D6 0.84741 0.00002 0.00000 0.00378 0.00374 0.85115 D7 -0.83591 -0.00002 0.00000 0.01489 0.01489 -0.82102 D8 2.75118 -0.00012 0.00000 0.00734 0.00730 2.75847 D9 2.95189 0.00013 0.00000 0.01133 0.01130 2.96319 D10 2.84408 0.00006 0.00000 0.00502 0.00504 2.84912 D11 1.16076 0.00002 0.00000 0.01613 0.01619 1.17695 D12 -1.53533 -0.00009 0.00000 0.00858 0.00859 -1.52674 D13 0.00082 0.00014 0.00000 -0.01624 -0.01628 -0.01546 D14 2.16065 -0.00010 0.00000 -0.01616 -0.01616 2.14449 D15 -2.08856 -0.00003 0.00000 -0.01707 -0.01712 -2.10568 D16 -2.16088 0.00022 0.00000 -0.01203 -0.01188 -2.17276 D17 -0.00105 -0.00003 0.00000 -0.01195 -0.01177 -0.01282 D18 2.03293 0.00004 0.00000 -0.01286 -0.01272 2.02021 D19 2.08917 0.00020 0.00000 -0.01490 -0.01485 2.07431 D20 -2.03419 -0.00005 0.00000 -0.01482 -0.01474 -2.04893 D21 -0.00021 0.00002 0.00000 -0.01573 -0.01570 -0.01591 D22 -1.75753 -0.00007 0.00000 -0.02099 -0.02065 -1.77818 D23 0.43426 0.00003 0.00000 -0.02165 -0.02136 0.41290 D24 2.50622 0.00001 0.00000 -0.02093 -0.02065 2.48557 D25 1.12230 0.00009 0.00000 0.01463 0.01456 1.13687 D26 -0.91073 0.00005 0.00000 0.01109 0.01107 -0.89966 D27 -3.12413 0.00006 0.00000 0.01541 0.01537 -3.10876 D28 1.12602 0.00002 0.00000 0.01187 0.01188 1.13791 D29 -0.99814 0.00012 0.00000 0.01666 0.01664 -0.98149 D30 -3.03117 0.00009 0.00000 0.01313 0.01315 -3.01802 D31 -0.60415 -0.00001 0.00000 0.00498 0.00505 -0.59910 D32 2.78124 0.00005 0.00000 0.00260 0.00267 2.78391 D33 1.14171 -0.00008 0.00000 0.00140 0.00137 1.14309 D34 -1.75608 -0.00002 0.00000 -0.00098 -0.00102 -1.75709 D35 1.55788 -0.00009 0.00000 0.00413 0.00405 1.56193 D36 -1.33992 -0.00003 0.00000 0.00174 0.00166 -1.33825 D37 2.99897 -0.00008 0.00000 -0.00263 -0.00263 2.99634 D38 0.10118 -0.00002 0.00000 -0.00502 -0.00501 0.09616 D39 3.00819 0.00004 0.00000 0.01515 0.01514 3.02334 D40 0.82967 -0.00003 0.00000 0.01328 0.01330 0.84297 D41 -1.16844 0.00002 0.00000 0.01371 0.01372 -1.15472 D42 -0.56954 -0.00004 0.00000 0.01376 0.01378 -0.55576 D43 -2.74807 -0.00011 0.00000 0.01189 0.01194 -2.73613 D44 1.53701 -0.00005 0.00000 0.01232 0.01236 1.54937 D45 -2.78458 0.00007 0.00000 0.00024 0.00021 -2.78437 D46 0.59850 0.00000 0.00000 0.00013 0.00012 0.59862 D47 -0.09501 -0.00001 0.00000 -0.00118 -0.00119 -0.09619 D48 -2.99512 -0.00007 0.00000 -0.00130 -0.00128 -2.99639 D49 -1.38576 0.00002 0.00000 -0.01659 -0.01649 -1.40225 D50 0.80514 -0.00012 0.00000 -0.01594 -0.01589 0.78925 D51 2.82495 0.00000 0.00000 -0.01474 -0.01465 2.81030 D52 1.24285 0.00001 0.00000 0.04429 0.04435 1.28720 D53 -0.09351 -0.00001 0.00000 0.02233 0.02233 -0.07119 D54 1.77448 0.00008 0.00000 0.02304 0.02302 1.79750 D55 2.24730 -0.00004 0.00000 -0.00702 -0.00704 2.24026 D56 -0.32331 0.00005 0.00000 0.00277 0.00279 -0.32052 D57 -1.55858 -0.00004 0.00000 -0.00465 -0.00466 -1.56324 D58 1.77599 -0.00003 0.00000 -0.02840 -0.02837 1.74762 D59 -2.00197 -0.00001 0.00000 -0.00925 -0.00913 -2.01110 D60 0.00503 -0.00015 0.00000 -0.01939 -0.01939 -0.01436 D61 2.51026 -0.00013 0.00000 -0.00024 -0.00015 2.51011 D62 -2.50026 -0.00008 0.00000 -0.02146 -0.02149 -2.52175 D63 0.00497 -0.00006 0.00000 -0.00230 -0.00225 0.00272 D64 1.91188 -0.00004 0.00000 -0.01373 -0.01383 1.89806 D65 -2.69015 0.00002 0.00000 -0.02071 -0.02078 -2.71092 D66 -0.09604 0.00002 0.00000 -0.01827 -0.01831 -0.11436 D67 1.61638 0.00000 0.00000 -0.01691 -0.01697 1.59941 D68 0.08807 0.00008 0.00000 0.02208 0.02208 0.11015 D69 -2.07241 0.00001 0.00000 0.00123 0.00121 -2.07121 D70 2.68246 0.00009 0.00000 0.04022 0.04026 2.72272 D71 0.00408 0.00007 0.00000 -0.00923 -0.00927 -0.00519 D72 2.90308 0.00001 0.00000 -0.00664 -0.00667 2.89641 D73 -2.89726 0.00001 0.00000 -0.00931 -0.00933 -2.90659 D74 0.00174 -0.00005 0.00000 -0.00672 -0.00673 -0.00499 D75 -1.64388 -0.00021 0.00000 -0.02331 -0.02326 -1.66713 D76 2.55615 -0.00014 0.00000 -0.02227 -0.02223 2.53392 D77 0.44104 -0.00014 0.00000 -0.02318 -0.02327 0.41777 D78 -0.14597 -0.00004 0.00000 -0.03295 -0.03296 -0.17893 D79 -2.22913 0.00003 0.00000 -0.03190 -0.03193 -2.26106 D80 1.93894 0.00003 0.00000 -0.03281 -0.03297 1.90598 D81 0.14890 0.00002 0.00000 0.03164 0.03170 0.18060 D82 2.23148 -0.00003 0.00000 0.03190 0.03188 2.26336 D83 -1.93548 -0.00009 0.00000 0.03010 0.03008 -1.90540 D84 -1.56211 -0.00003 0.00000 -0.02777 -0.02780 -1.58991 D85 0.49686 -0.00010 0.00000 -0.02855 -0.02873 0.46812 D86 2.60980 -0.00010 0.00000 -0.03014 -0.03026 2.57954 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.094254 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-2.621220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666586 -0.341739 1.628503 2 6 0 1.004803 -1.377688 0.576153 3 6 0 1.356088 1.181756 -0.308563 4 6 0 0.855183 1.118856 1.120250 5 1 0 -0.351955 -0.514767 1.993752 6 1 0 1.326251 -0.513609 2.490402 7 1 0 -0.068847 1.700011 1.209713 8 1 0 1.590538 1.631271 1.755912 9 6 0 -0.829921 -0.869999 -0.735857 10 1 0 -0.650775 -1.781507 -1.281127 11 6 0 -0.652183 0.428742 -1.193869 12 1 0 -0.295667 0.739048 -2.161894 13 1 0 1.394744 2.176896 -0.749051 14 1 0 0.760183 -2.406986 0.833613 15 6 0 2.190728 0.190495 -0.801478 16 1 0 2.810354 0.380403 -1.675773 17 6 0 2.007878 -1.130144 -0.347972 18 1 0 2.483342 -1.953781 -0.877004 19 8 0 -1.652784 1.238598 -0.660499 20 8 0 -1.947906 -0.909169 0.093261 21 6 0 -2.379153 0.438106 0.266233 22 1 0 -3.454645 0.513087 0.060056 23 1 0 -2.168139 0.768679 1.293451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514932 0.000000 3 C 2.559038 2.730728 0.000000 4 C 1.557956 2.559523 1.515378 0.000000 5 H 1.095797 2.143597 3.331104 2.211088 0.000000 6 H 1.098894 2.124690 3.272515 2.182696 1.750153 7 H 2.210201 3.320595 2.145738 1.095252 2.366455 8 H 2.182358 3.284623 2.125815 1.098809 2.904363 9 C 2.847593 2.311997 3.028352 3.200040 2.793815 10 H 3.503472 2.520615 3.708680 4.055444 3.524025 11 C 3.209139 3.023536 2.320334 2.846674 3.337854 12 H 4.057233 3.697120 2.521729 3.498739 4.341038 13 H 3.539279 3.813566 1.088957 2.214692 4.221252 14 H 2.214916 1.088843 3.812969 3.538749 2.482592 15 C 2.917377 2.400725 1.386429 2.517652 3.843948 16 H 4.004431 3.379655 2.150887 3.490809 4.926148 17 C 2.515372 1.386162 2.402345 2.922734 3.381000 18 H 3.489533 2.151657 3.380150 4.010115 4.283795 19 O 3.621667 3.928999 3.029918 3.078199 3.436786 20 O 3.084560 3.028396 3.930624 3.609003 2.512863 21 C 3.426436 3.852832 3.851680 3.413751 2.828749 22 H 4.491692 4.871146 4.870950 4.479463 3.797677 23 H 3.062834 3.897302 3.893233 3.048458 2.331561 6 7 8 9 10 6 H 0.000000 7 H 2.913172 0.000000 8 H 2.282505 1.748318 0.000000 9 C 3.896772 3.312013 4.280641 0.000000 10 H 4.443042 4.320173 5.088629 1.077153 0.000000 11 C 4.286732 2.780937 3.895777 1.388558 2.211972 12 H 5.083662 3.513208 4.438810 2.215410 2.693521 13 H 4.211598 2.491239 2.571164 3.772648 4.487338 14 H 2.578810 4.206681 4.224647 2.711824 2.618042 15 C 3.475565 3.380711 2.996048 3.202073 3.491847 16 H 4.512075 4.284529 3.850854 3.962139 4.099880 17 C 2.983470 3.840435 3.496557 2.875974 2.891969 18 H 3.840882 4.921204 4.536732 3.488870 3.164756 19 O 4.676864 2.493883 4.063542 2.264722 3.241950 20 O 4.077114 3.403697 4.662491 1.392430 2.081457 21 C 4.425235 2.796440 4.404683 2.261735 3.210654 22 H 5.460554 3.767510 5.438762 3.071739 3.863369 23 H 3.909950 2.298134 3.884016 2.931584 3.928650 11 12 13 14 15 11 C 0.000000 12 H 1.077250 0.000000 13 H 2.728335 2.630782 0.000000 14 H 3.761224 4.470504 4.890752 0.000000 15 C 2.879736 2.886832 2.140590 3.386279 0.000000 16 H 3.496245 3.164222 2.467822 4.274313 1.088298 17 C 3.197122 3.477141 3.387227 2.140843 1.408257 18 H 3.950739 4.077396 4.273629 2.469996 2.165467 19 O 1.393396 2.084587 3.189932 4.620071 3.986349 20 O 2.263980 3.245341 4.626726 3.182030 4.374712 21 C 2.261506 3.213609 4.277439 4.274564 4.699482 22 H 3.071357 3.868755 5.190326 5.185556 5.719838 23 H 2.932650 3.930196 4.341546 4.344118 4.870600 16 17 18 19 20 16 H 0.000000 17 C 2.165358 0.000000 18 H 2.488651 1.088265 0.000000 19 O 4.656917 4.371391 5.229312 0.000000 20 O 5.237701 3.986444 4.654953 2.295247 0.000000 21 C 5.541272 4.699223 5.538228 1.423809 1.425147 22 H 6.502378 5.718903 6.497939 2.071779 2.072240 23 H 5.809684 4.872259 5.810244 2.074690 2.074641 21 22 23 21 C 0.000000 22 H 1.097640 0.000000 23 H 1.099538 1.800470 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792291 0.778736 1.417025 2 6 0 -1.192491 1.364124 0.078301 3 6 0 -1.192723 -1.366603 0.080669 4 6 0 -0.780471 -0.779174 1.415339 5 1 0 0.177706 1.190451 1.717632 6 1 0 -1.513096 1.134918 2.166120 7 1 0 0.199198 -1.175858 1.702508 8 1 0 -1.483817 -1.147381 2.175017 9 6 0 0.757222 0.698154 -0.970715 10 1 0 0.502013 1.352097 -1.787714 11 6 0 0.758105 -0.690385 -0.978080 12 1 0 0.493212 -1.341401 -1.794460 13 1 0 -1.090500 -2.447093 -0.008314 14 1 0 -1.084610 2.443652 -0.014219 15 6 0 -2.110119 -0.705202 -0.721279 16 1 0 -2.655104 -1.246789 -1.492037 17 6 0 -2.108259 0.703048 -0.725309 18 1 0 -2.647868 1.241832 -1.501745 19 8 0 1.816599 -1.147332 -0.195558 20 8 0 1.816519 1.147898 -0.186827 21 6 0 2.392944 -0.002872 0.425143 22 1 0 3.479348 -0.001823 0.268495 23 1 0 2.167083 -0.006098 1.501229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9089887 1.0149409 0.9507436 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 650.8223132978 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008218 -0.000378 -0.002697 Ang= 0.99 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=164758057. 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) = -500.488640482 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.000395120 -0.000232915 0.000082098 2 6 0.000394304 0.000123125 -0.000177116 3 6 0.000617392 -0.000478051 0.000586780 4 6 0.000212884 -0.000078598 -0.000067826 5 1 0.000244708 0.000218203 0.000229648 6 1 -0.000093346 -0.000089246 0.000018351 7 1 0.000067538 0.000279840 -0.000010192 8 1 0.000063920 0.000047800 -0.000020300 9 6 0.000132269 -0.000006518 -0.000700792 10 1 -0.000152133 -0.000026886 -0.000063901 11 6 -0.000086139 0.000541185 0.000328301 12 1 -0.000614017 -0.000149364 0.000054329 13 1 -0.000151899 0.000041645 -0.000118996 14 1 0.000075752 -0.000112732 0.000127096 15 6 -0.000014441 0.000185016 0.000027728 16 1 -0.000076034 -0.000032715 -0.000091504 17 6 0.000193353 0.000110530 0.000114417 18 1 0.000010736 -0.000010486 -0.000001686 19 8 0.000273547 -0.000090444 -0.000506083 20 8 -0.000435984 0.000319164 0.000314402 21 6 -0.000150435 -0.000473879 0.000425903 22 1 0.000044736 -0.000006028 -0.000089678 23 1 -0.000161592 -0.000078645 -0.000460979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700792 RMS 0.000259417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592862 RMS 0.000141764 Search for a saddle point. Step number 15 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 6 7 8 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02842 -0.00039 0.00137 0.00307 0.00401 Eigenvalues --- 0.00703 0.00876 0.01054 0.01106 0.01400 Eigenvalues --- 0.01538 0.01812 0.01981 0.02074 0.02259 Eigenvalues --- 0.02553 0.02948 0.03350 0.03455 0.03929 Eigenvalues --- 0.04482 0.04739 0.05007 0.05929 0.06051 Eigenvalues --- 0.06324 0.06331 0.06554 0.07455 0.07916 Eigenvalues --- 0.08142 0.10433 0.10565 0.11225 0.12172 Eigenvalues --- 0.12557 0.14827 0.15139 0.17374 0.18415 Eigenvalues --- 0.20315 0.22278 0.23764 0.25413 0.26980 Eigenvalues --- 0.28046 0.28604 0.29081 0.30094 0.30803 Eigenvalues --- 0.31211 0.31560 0.32543 0.33189 0.34545 Eigenvalues --- 0.34779 0.35264 0.35920 0.36260 0.41258 Eigenvalues --- 0.46012 0.52467 0.53618 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D69 1 0.46497 0.27089 -0.22024 -0.21350 0.20391 D42 D44 A31 D46 D43 1 0.17989 0.17089 0.16995 -0.16780 0.16692 RFO step: Lambda0=3.747282158D-06 Lambda=-3.92653074D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.02501745 RMS(Int)= 0.00213117 Iteration 2 RMS(Cart)= 0.00216965 RMS(Int)= 0.00046046 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00046045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86281 0.00023 0.00000 0.00174 0.00136 2.86417 R2 2.94411 0.00010 0.00000 0.00046 0.00011 2.94422 R3 2.07076 -0.00007 0.00000 -0.00107 -0.00176 2.06900 R4 2.07661 -0.00003 0.00000 0.00000 0.00000 2.07661 R5 4.36904 0.00050 0.00000 0.01989 0.01992 4.38896 R6 4.76327 0.00020 0.00000 0.01388 0.01390 4.77717 R7 2.05761 0.00002 0.00000 0.00030 0.00040 2.05801 R8 2.61947 0.00009 0.00000 0.00062 0.00071 2.62018 R9 2.86365 -0.00024 0.00000 -0.00154 -0.00157 2.86208 R10 2.05783 0.00008 0.00000 0.00059 0.00059 2.05842 R11 2.61997 -0.00031 0.00000 -0.00072 -0.00065 2.61932 R12 2.06973 0.00033 0.00000 0.00081 0.00070 2.07043 R13 2.07645 0.00005 0.00000 0.00055 0.00055 2.07700 R14 4.40601 0.00016 0.00000 -0.22604 -0.22591 4.18011 R15 4.71276 0.00035 0.00000 0.16580 0.16531 4.87807 R16 2.03552 -0.00001 0.00000 -0.00113 -0.00105 2.03448 R17 2.62400 0.00000 0.00000 0.00419 0.00441 2.62841 R18 2.63131 0.00043 0.00000 0.00454 0.00532 2.63663 R19 4.94738 0.00011 0.00000 0.02365 0.02366 4.97104 R20 2.03571 -0.00030 0.00000 -0.00103 -0.00103 2.03468 R21 2.63314 -0.00059 0.00000 -0.00295 -0.00290 2.63024 R22 2.05659 0.00002 0.00000 -0.00001 -0.00001 2.05658 R23 2.66122 -0.00017 0.00000 0.00153 0.00170 2.66292 R24 2.05652 0.00001 0.00000 0.00005 0.00005 2.05658 R25 2.69061 0.00029 0.00000 0.00230 0.00242 2.69303 R26 2.69314 -0.00031 0.00000 -0.00572 -0.00587 2.68727 R27 2.07424 -0.00003 0.00000 -0.00352 -0.00352 2.07072 R28 2.07783 -0.00036 0.00000 -0.00046 0.00025 2.07808 A1 1.96866 -0.00020 0.00000 -0.00097 -0.00069 1.96797 A2 1.90824 0.00011 0.00000 0.00278 0.00216 1.91040 A3 1.87954 0.00009 0.00000 0.00104 0.00128 1.88083 A4 1.94904 0.00009 0.00000 0.00135 0.00148 1.95053 A5 1.90692 0.00001 0.00000 -0.00173 -0.00207 1.90485 A6 1.84611 -0.00009 0.00000 -0.00263 -0.00231 1.84380 A7 1.63772 -0.00011 0.00000 -0.00137 -0.00173 1.63599 A8 2.06549 -0.00013 0.00000 -0.00242 -0.00272 2.06277 A9 2.01753 0.00003 0.00000 -0.00133 -0.00105 2.01648 A10 2.09734 0.00003 0.00000 0.00376 0.00344 2.10078 A11 1.73501 -0.00007 0.00000 0.00266 0.00255 1.73756 A12 1.72816 0.00023 0.00000 -0.00592 -0.00552 1.72263 A13 1.58347 0.00019 0.00000 -0.00778 -0.00749 1.57598 A14 2.08177 -0.00009 0.00000 -0.00029 -0.00024 2.08153 A15 2.01647 -0.00014 0.00000 0.00152 0.00158 2.01804 A16 2.09964 0.00032 0.00000 -0.00052 -0.00064 2.09900 A17 2.08082 -0.00013 0.00000 0.00073 0.00082 2.08163 A18 1.96766 -0.00003 0.00000 -0.00093 -0.00126 1.96640 A19 1.94838 -0.00013 0.00000 0.00514 0.00506 1.95344 A20 1.90655 0.00012 0.00000 0.00050 0.00055 1.90710 A21 1.91120 0.00016 0.00000 -0.00212 -0.00177 1.90943 A22 1.88061 -0.00015 0.00000 -0.00050 -0.00034 1.88027 A23 1.84410 0.00002 0.00000 -0.00236 -0.00250 1.84160 A24 2.13768 0.00017 0.00000 -0.00041 -0.00043 2.13725 A25 1.95671 0.00023 0.00000 -0.02721 -0.02718 1.92953 A26 1.86606 0.00025 0.00000 0.00098 0.00078 1.86683 A27 1.86824 -0.00004 0.00000 0.01499 0.01564 1.88388 A28 2.21833 0.00006 0.00000 0.00509 0.00512 2.22345 A29 1.99451 0.00009 0.00000 -0.00785 -0.00763 1.98688 A30 1.90233 -0.00018 0.00000 -0.00479 -0.00527 1.89706 A31 1.45343 0.00014 0.00000 0.00083 0.00076 1.45419 A32 2.22457 -0.00008 0.00000 -0.01010 -0.01010 2.21447 A33 1.90227 0.00021 0.00000 -0.00185 -0.00289 1.89938 A34 1.99787 -0.00019 0.00000 -0.01186 -0.01180 1.98607 A35 2.09857 0.00009 0.00000 0.00186 0.00187 2.10043 A36 2.06898 -0.00014 0.00000 -0.00272 -0.00276 2.06622 A37 2.09010 0.00003 0.00000 0.00001 0.00003 2.09014 A38 2.06704 0.00004 0.00000 -0.00016 -0.00017 2.06687 A39 2.10028 -0.00004 0.00000 -0.00136 -0.00135 2.09893 A40 2.09032 -0.00001 0.00000 0.00017 0.00017 2.09049 A41 1.50926 -0.00008 0.00000 -0.02914 -0.02951 1.47975 A42 1.51069 0.00004 0.00000 -0.03764 -0.03711 1.47358 A43 1.86369 0.00000 0.00000 -0.00595 -0.00756 1.85614 A44 1.86360 -0.00005 0.00000 -0.00489 -0.00684 1.85676 A45 1.87353 0.00003 0.00000 -0.00570 -0.00773 1.86579 A46 1.91686 -0.00005 0.00000 -0.00256 -0.00273 1.91413 A47 1.91892 -0.00004 0.00000 0.00185 0.00387 1.92279 A48 1.91588 0.00001 0.00000 0.00223 0.00314 1.91901 A49 1.91722 0.00000 0.00000 0.00187 0.00182 1.91904 A50 1.92089 0.00005 0.00000 0.00214 0.00143 1.92232 A51 1.83858 0.00010 0.00000 0.07012 0.07024 1.90882 D1 -1.21450 -0.00019 0.00000 -0.01674 -0.01697 -1.23147 D2 -1.32857 -0.00017 0.00000 -0.01391 -0.01390 -1.34247 D3 -3.00074 -0.00007 0.00000 -0.01880 -0.01877 -3.01951 D4 0.57875 0.00002 0.00000 -0.02377 -0.02384 0.55492 D5 0.96522 -0.00013 0.00000 -0.01357 -0.01390 0.95132 D6 0.85115 -0.00011 0.00000 -0.01074 -0.01083 0.84032 D7 -0.82102 -0.00001 0.00000 -0.01563 -0.01570 -0.83673 D8 2.75847 0.00007 0.00000 -0.02060 -0.02077 2.73770 D9 2.96319 -0.00014 0.00000 -0.01469 -0.01483 2.94836 D10 2.84912 -0.00012 0.00000 -0.01185 -0.01176 2.83736 D11 1.17695 -0.00001 0.00000 -0.01675 -0.01663 1.16032 D12 -1.52674 0.00007 0.00000 -0.02172 -0.02169 -1.54844 D13 -0.01546 -0.00010 0.00000 0.03539 0.03527 0.01982 D14 2.14449 -0.00001 0.00000 0.03585 0.03588 2.18037 D15 -2.10568 0.00001 0.00000 0.03628 0.03613 -2.06954 D16 -2.17276 -0.00016 0.00000 0.03141 0.03180 -2.14096 D17 -0.01282 -0.00007 0.00000 0.03186 0.03240 0.01959 D18 2.02021 -0.00004 0.00000 0.03230 0.03266 2.05287 D19 2.07431 -0.00011 0.00000 0.03491 0.03504 2.10935 D20 -2.04893 -0.00002 0.00000 0.03536 0.03564 -2.01329 D21 -0.01591 0.00001 0.00000 0.03580 0.03590 0.01999 D22 -1.77818 0.00018 0.00000 -0.00638 -0.00543 -1.78361 D23 0.41290 0.00006 0.00000 -0.00461 -0.00366 0.40924 D24 2.48557 0.00007 0.00000 -0.00756 -0.00675 2.47881 D25 1.13687 -0.00008 0.00000 -0.00970 -0.01018 1.12669 D26 -0.89966 0.00003 0.00000 -0.01205 -0.01227 -0.91192 D27 -3.10876 -0.00008 0.00000 -0.01094 -0.01124 -3.11999 D28 1.13791 0.00003 0.00000 -0.01330 -0.01333 1.12458 D29 -0.98149 -0.00012 0.00000 -0.01221 -0.01237 -0.99387 D30 -3.01802 -0.00002 0.00000 -0.01457 -0.01446 -3.03248 D31 -0.59910 -0.00003 0.00000 -0.00203 -0.00179 -0.60089 D32 2.78391 0.00000 0.00000 0.00419 0.00437 2.78828 D33 1.14309 0.00000 0.00000 -0.00632 -0.00638 1.13671 D34 -1.75709 0.00003 0.00000 -0.00010 -0.00021 -1.75731 D35 1.56193 -0.00004 0.00000 -0.00899 -0.00904 1.55289 D36 -1.33825 -0.00001 0.00000 -0.00276 -0.00287 -1.34112 D37 2.99634 0.00003 0.00000 -0.00697 -0.00689 2.98945 D38 0.09616 0.00006 0.00000 -0.00075 -0.00072 0.09544 D39 3.02334 -0.00010 0.00000 -0.03277 -0.03277 2.99057 D40 0.84297 -0.00004 0.00000 -0.03719 -0.03711 0.80585 D41 -1.15472 -0.00007 0.00000 -0.03306 -0.03309 -1.18780 D42 -0.55576 0.00000 0.00000 -0.02842 -0.02832 -0.58408 D43 -2.73613 0.00006 0.00000 -0.03284 -0.03267 -2.76880 D44 1.54937 0.00003 0.00000 -0.02871 -0.02864 1.52073 D45 -2.78437 -0.00006 0.00000 -0.00140 -0.00147 -2.78584 D46 0.59862 0.00003 0.00000 0.00255 0.00249 0.60111 D47 -0.09619 0.00005 0.00000 0.00328 0.00330 -0.09290 D48 -2.99639 0.00013 0.00000 0.00724 0.00726 -2.98914 D49 -1.40225 0.00017 0.00000 0.01705 0.01707 -1.38518 D50 0.78925 0.00016 0.00000 0.01797 0.01777 0.80702 D51 2.81030 0.00008 0.00000 0.01512 0.01521 2.82551 D52 1.28720 0.00003 0.00000 0.05553 0.05603 1.34323 D53 -0.07119 -0.00018 0.00000 -0.02945 -0.02949 -0.10068 D54 1.79750 -0.00018 0.00000 -0.02993 -0.03012 1.76738 D55 2.24026 0.00023 0.00000 0.00092 0.00074 2.24100 D56 -0.32052 0.00000 0.00000 0.00002 -0.00009 -0.32060 D57 -1.56324 0.00010 0.00000 -0.01475 -0.01535 -1.57859 D58 1.74762 0.00021 0.00000 0.02191 0.02174 1.76936 D59 -2.01110 0.00006 0.00000 -0.02320 -0.02329 -2.03439 D60 -0.01436 0.00016 0.00000 0.02139 0.02140 0.00704 D61 2.51011 0.00001 0.00000 -0.02373 -0.02363 2.48648 D62 -2.52175 0.00021 0.00000 0.03757 0.03780 -2.48394 D63 0.00272 0.00006 0.00000 -0.00754 -0.00723 -0.00451 D64 1.89806 0.00013 0.00000 -0.05451 -0.05492 1.84314 D65 -2.71092 -0.00001 0.00000 -0.05228 -0.05245 -2.76337 D66 -0.11436 -0.00005 0.00000 -0.06114 -0.06140 -0.17575 D67 1.59941 -0.00005 0.00000 0.02489 0.02515 1.62456 D68 0.11015 -0.00007 0.00000 0.07278 0.07233 0.18248 D69 -2.07121 -0.00016 0.00000 -0.01365 -0.01326 -2.08447 D70 2.72272 -0.00017 0.00000 0.03424 0.03392 2.75664 D71 -0.00519 0.00004 0.00000 0.01281 0.01275 0.00757 D72 2.89641 0.00001 0.00000 0.00641 0.00640 2.90281 D73 -2.90659 0.00012 0.00000 0.01648 0.01643 -2.89016 D74 -0.00499 0.00009 0.00000 0.01008 0.01007 0.00508 D75 -1.66713 0.00009 0.00000 -0.06811 -0.06813 -1.73527 D76 2.53392 0.00008 0.00000 -0.06600 -0.06586 2.46806 D77 0.41777 0.00008 0.00000 -0.06819 -0.06837 0.34940 D78 -0.17893 0.00002 0.00000 -0.10971 -0.10967 -0.28860 D79 -2.26106 0.00001 0.00000 -0.10760 -0.10740 -2.36846 D80 1.90598 0.00001 0.00000 -0.10980 -0.10991 1.79607 D81 0.18060 0.00000 0.00000 0.10520 0.10522 0.28581 D82 2.26336 -0.00003 0.00000 0.10002 0.09915 2.36251 D83 -1.90540 0.00004 0.00000 0.10530 0.10412 -1.80128 D84 -1.58991 -0.00002 0.00000 -0.03297 -0.03347 -1.62337 D85 0.46812 -0.00001 0.00000 -0.03770 -0.03950 0.42863 D86 2.57954 0.00004 0.00000 -0.03235 -0.03349 2.54604 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.175941 0.001800 NO RMS Displacement 0.025851 0.001200 NO Predicted change in Energy=-8.139945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648446 -0.336063 1.630608 2 6 0 1.002653 -1.374221 0.584679 3 6 0 1.350308 1.181331 -0.304549 4 6 0 0.861945 1.123090 1.127916 5 1 0 -0.377763 -0.500622 1.974920 6 1 0 1.286989 -0.512131 2.507439 7 1 0 -0.046671 1.727148 1.227528 8 1 0 1.614288 1.617509 1.758433 9 6 0 -0.827172 -0.870626 -0.754094 10 1 0 -0.635111 -1.779754 -1.297845 11 6 0 -0.654656 0.434526 -1.202872 12 1 0 -0.305168 0.743249 -2.173358 13 1 0 1.375797 2.173401 -0.753609 14 1 0 0.759267 -2.403636 0.843727 15 6 0 2.186572 0.192312 -0.798244 16 1 0 2.797815 0.378353 -1.679242 17 6 0 2.010046 -1.126892 -0.335360 18 1 0 2.489683 -1.951937 -0.858459 19 8 0 -1.686620 1.222182 -0.700944 20 8 0 -1.970523 -0.921651 0.043935 21 6 0 -2.363602 0.426445 0.268275 22 1 0 -3.446782 0.526943 0.136568 23 1 0 -2.075035 0.737605 1.282762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515653 0.000000 3 C 2.557329 2.728083 0.000000 4 C 1.558015 2.559584 1.514546 0.000000 5 H 1.094867 2.145110 3.318309 2.211500 0.000000 6 H 1.098894 2.126276 3.283154 2.181214 1.747886 7 H 2.214160 3.336590 2.143998 1.095624 2.373010 8 H 2.183034 3.271429 2.125049 1.099100 2.915753 9 C 2.854822 2.322538 3.025564 3.220246 2.790410 10 H 3.508219 2.527968 3.700885 4.068415 3.523265 11 C 3.212553 3.035388 2.320470 2.864747 3.324084 12 H 4.067488 3.714949 2.534751 3.522051 4.331362 13 H 3.537081 3.809971 1.089269 2.215251 4.203599 14 H 2.215021 1.089053 3.810492 3.539647 2.488754 15 C 2.923070 2.401701 1.386085 2.516164 3.840106 16 H 4.010647 3.379269 2.151704 3.490324 4.920345 17 C 2.518809 1.386537 2.400853 2.919201 3.381012 18 H 3.492371 2.151199 3.379698 4.006371 4.284460 19 O 3.649219 3.953015 3.062961 3.138428 3.441135 20 O 3.117602 3.055651 3.946124 3.657712 2.538278 21 C 3.392610 3.830690 3.832898 3.410051 2.777706 22 H 4.443853 4.859291 4.861572 4.461311 3.722138 23 H 2.948068 3.797274 3.801239 2.966214 2.212017 6 7 8 9 10 6 H 0.000000 7 H 2.903651 0.000000 8 H 2.281119 1.747188 0.000000 9 C 3.903305 3.359232 4.297015 0.000000 10 H 4.447641 4.361437 5.093332 1.076599 0.000000 11 C 4.293314 2.819107 3.913679 1.390894 2.216402 12 H 5.101059 3.549776 4.461796 2.211650 2.690898 13 H 4.225447 2.479408 2.583844 3.757549 4.468487 14 H 2.573755 4.226135 4.211574 2.723956 2.630560 15 C 3.497575 3.383320 2.982498 3.196004 3.478583 16 H 4.539146 4.284818 3.841074 3.944158 4.072821 17 C 2.997040 3.849448 3.474526 2.879378 2.889544 18 H 3.853411 4.931541 4.511694 3.490222 3.160228 19 O 4.705732 2.581362 4.135313 2.263034 3.236292 20 O 4.104624 3.481126 4.715688 1.395244 2.078471 21 C 4.384244 2.824918 4.411668 2.255715 3.210565 22 H 5.395303 3.767153 5.425331 3.099812 3.909461 23 H 3.790102 2.257544 3.822512 2.879644 3.882010 11 12 13 14 15 11 C 0.000000 12 H 1.076706 0.000000 13 H 2.710768 2.624245 0.000000 14 H 3.773978 4.487617 4.886804 0.000000 15 C 2.880099 2.898834 2.141042 3.387065 0.000000 16 H 3.485634 3.163196 2.470047 4.273231 1.088295 17 C 3.207996 3.497983 3.386612 2.141207 1.409156 18 H 3.962410 4.099290 4.274359 2.468968 2.166404 19 O 1.391863 2.075039 3.207177 4.638419 4.008955 20 O 2.263902 3.234454 4.627449 3.207445 4.385387 21 C 2.254958 3.209219 4.251965 4.253565 4.679355 22 H 3.098162 3.905417 5.173056 5.174864 5.720186 23 H 2.878838 3.882940 4.256355 4.253635 4.773806 16 17 18 19 20 16 H 0.000000 17 C 2.166185 0.000000 18 H 2.489755 1.088293 0.000000 19 O 4.666827 4.395127 5.247985 0.000000 20 O 5.234157 4.003864 4.665752 2.287240 0.000000 21 C 5.516825 4.680388 5.520924 1.425092 1.422042 22 H 6.504940 5.721439 6.509726 2.069530 2.070349 23 H 5.713772 4.773107 5.714465 2.078646 2.073341 21 22 23 21 C 0.000000 22 H 1.095776 0.000000 23 H 1.099670 1.799953 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797687 0.783513 1.413828 2 6 0 -1.195513 1.365361 0.072041 3 6 0 -1.195018 -1.362707 0.081236 4 6 0 -0.812609 -0.774401 1.423438 5 1 0 0.178466 1.181844 1.709111 6 1 0 -1.508821 1.155282 2.164589 7 1 0 0.149260 -1.190750 1.742583 8 1 0 -1.545144 -1.125548 2.163782 9 6 0 0.764149 0.687248 -0.973935 10 1 0 0.508130 1.334356 -1.795380 11 6 0 0.769038 -0.703602 -0.964062 12 1 0 0.521630 -1.356483 -1.783715 13 1 0 -1.079379 -2.441950 -0.010245 14 1 0 -1.086652 2.444834 -0.022428 15 6 0 -2.102029 -0.706643 -0.736164 16 1 0 -2.628648 -1.248713 -1.519247 17 6 0 -2.105453 0.702509 -0.737354 18 1 0 -2.638562 1.241022 -1.518496 19 8 0 1.846996 -1.143568 -0.201356 20 8 0 1.838977 1.143641 -0.210289 21 6 0 2.364682 0.006374 0.462363 22 1 0 3.458651 0.007323 0.399454 23 1 0 2.045923 0.012284 1.514805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9023713 1.0094615 0.9487647 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 650.1711370092 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002538 0.004056 0.000191 Ang= 0.55 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=164758057. 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) = -500.488439135 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 0.000522011 -0.000064723 0.000085732 2 6 -0.000117108 0.000116095 -0.000015898 3 6 -0.000254268 0.000988696 -0.001220197 4 6 -0.000055742 0.000224520 -0.000246867 5 1 -0.000123476 -0.000224401 0.000341476 6 1 0.000041429 -0.000092432 0.000011608 7 1 -0.000198119 -0.000339404 0.000246118 8 1 0.000142354 -0.000179856 -0.000119495 9 6 -0.001584372 0.000302252 0.000479271 10 1 0.000361977 -0.000052236 -0.000332891 11 6 -0.000105560 -0.001840649 -0.000719827 12 1 0.000801655 0.000178005 -0.000210055 13 1 0.000428831 -0.000088483 0.000370263 14 1 0.000094091 0.000061928 0.000075903 15 6 -0.000239231 -0.000640266 0.000364111 16 1 0.000045290 0.000036005 0.000089918 17 6 -0.000471669 0.000606980 -0.000071579 18 1 0.000012485 0.000031686 -0.000001428 19 8 0.000023909 0.001128928 0.002306878 20 8 0.001192277 -0.000824411 0.000455364 21 6 -0.000256544 0.000555332 -0.001163071 22 1 -0.000067853 -0.000257943 -0.000264942 23 1 -0.000192365 0.000374376 -0.000460391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306878 RMS 0.000588063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035571 RMS 0.000253370 Search for a saddle point. Step number 16 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 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02773 0.00107 0.00133 0.00280 0.00391 Eigenvalues --- 0.00695 0.00878 0.01056 0.01110 0.01410 Eigenvalues --- 0.01540 0.01829 0.01992 0.02078 0.02258 Eigenvalues --- 0.02554 0.02947 0.03349 0.03458 0.03925 Eigenvalues --- 0.04480 0.04725 0.05005 0.05927 0.06036 Eigenvalues --- 0.06317 0.06323 0.06553 0.07413 0.07762 Eigenvalues --- 0.08115 0.10427 0.10561 0.11199 0.12163 Eigenvalues --- 0.12556 0.14780 0.15140 0.17277 0.18360 Eigenvalues --- 0.20261 0.22107 0.23750 0.25393 0.26943 Eigenvalues --- 0.27922 0.28595 0.29019 0.30089 0.30784 Eigenvalues --- 0.31196 0.31484 0.32534 0.33170 0.34497 Eigenvalues --- 0.34771 0.35264 0.35920 0.36258 0.41265 Eigenvalues --- 0.45959 0.52442 0.53614 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D69 1 0.46164 0.26717 -0.22017 -0.21079 0.19961 D42 D44 D43 A31 D46 1 0.18345 0.17691 0.17243 0.17149 -0.16998 RFO step: Lambda0=1.045094770D-06 Lambda=-4.38339567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02622104 RMS(Int)= 0.00122553 Iteration 2 RMS(Cart)= 0.00111630 RMS(Int)= 0.00060060 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00060059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86417 -0.00032 0.00000 -0.00032 -0.00075 2.86341 R2 2.94422 0.00018 0.00000 0.00053 -0.00022 2.94400 R3 2.06900 0.00029 0.00000 0.00170 0.00092 2.06992 R4 2.07661 0.00005 0.00000 -0.00003 -0.00003 2.07658 R5 4.38896 -0.00039 0.00000 -0.00513 -0.00498 4.38398 R6 4.77717 0.00006 0.00000 0.00543 0.00545 4.78262 R7 2.05801 0.00004 0.00000 -0.00003 0.00009 2.05810 R8 2.62018 -0.00023 0.00000 0.00010 0.00022 2.62040 R9 2.86208 0.00042 0.00000 0.00076 0.00072 2.86280 R10 2.05842 -0.00022 0.00000 -0.00022 -0.00022 2.05820 R11 2.61932 0.00003 0.00000 0.00099 0.00105 2.62037 R12 2.07043 -0.00013 0.00000 0.00053 0.00008 2.07051 R13 2.07700 -0.00005 0.00000 -0.00027 -0.00027 2.07673 R14 4.18011 0.00027 0.00000 0.19951 0.19995 4.38006 R15 4.87807 -0.00026 0.00000 -0.09791 -0.09875 4.77932 R16 2.03448 0.00010 0.00000 0.00086 0.00096 2.03544 R17 2.62841 -0.00044 0.00000 -0.00258 -0.00234 2.62606 R18 2.63663 -0.00066 0.00000 -0.00453 -0.00369 2.63294 R19 4.97104 0.00002 0.00000 0.01224 0.01225 4.98329 R20 2.03468 0.00050 0.00000 0.00088 0.00088 2.03556 R21 2.63024 0.00104 0.00000 0.00137 0.00152 2.63176 R22 2.05658 -0.00004 0.00000 -0.00001 -0.00001 2.05657 R23 2.66292 -0.00019 0.00000 -0.00218 -0.00200 2.66092 R24 2.05658 -0.00002 0.00000 0.00001 0.00001 2.05659 R25 2.69303 -0.00071 0.00000 -0.00117 -0.00075 2.69228 R26 2.68727 0.00069 0.00000 0.00361 0.00348 2.69075 R27 2.07072 0.00008 0.00000 0.00364 0.00364 2.07436 R28 2.07808 -0.00006 0.00000 -0.00278 -0.00178 2.07630 A1 1.96797 0.00004 0.00000 -0.00107 -0.00051 1.96747 A2 1.91040 -0.00013 0.00000 0.00133 0.00059 1.91099 A3 1.88083 -0.00004 0.00000 -0.00017 0.00005 1.88088 A4 1.95053 0.00008 0.00000 -0.00202 -0.00212 1.94841 A5 1.90485 -0.00005 0.00000 0.00287 0.00239 1.90725 A6 1.84380 0.00009 0.00000 -0.00083 -0.00031 1.84350 A7 1.63599 0.00027 0.00000 -0.00202 -0.00240 1.63359 A8 2.06277 0.00032 0.00000 -0.00209 -0.00240 2.06037 A9 2.01648 0.00001 0.00000 -0.00091 -0.00058 2.01590 A10 2.10078 -0.00027 0.00000 0.00066 0.00031 2.10109 A11 1.73756 -0.00008 0.00000 0.00296 0.00283 1.74039 A12 1.72263 -0.00013 0.00000 0.00091 0.00133 1.72396 A13 1.57598 -0.00013 0.00000 0.00019 0.00049 1.57647 A14 2.08153 0.00023 0.00000 -0.00056 -0.00051 2.08102 A15 2.01804 0.00026 0.00000 -0.00108 -0.00109 2.01695 A16 2.09900 -0.00072 0.00000 -0.00095 -0.00103 2.09797 A17 2.08163 0.00036 0.00000 -0.00087 -0.00078 2.08086 A18 1.96640 0.00032 0.00000 0.00114 0.00100 1.96740 A19 1.95344 -0.00015 0.00000 -0.00300 -0.00370 1.94974 A20 1.90710 -0.00024 0.00000 0.00024 0.00041 1.90751 A21 1.90943 -0.00001 0.00000 0.00028 0.00101 1.91044 A22 1.88027 -0.00008 0.00000 -0.00139 -0.00133 1.87894 A23 1.84160 0.00016 0.00000 0.00290 0.00280 1.84439 A24 2.13725 -0.00030 0.00000 0.03242 0.03222 2.16947 A25 1.92953 -0.00029 0.00000 0.00751 0.00770 1.93723 A26 1.86683 -0.00053 0.00000 -0.00288 -0.00308 1.86375 A27 1.88388 0.00002 0.00000 -0.01782 -0.01698 1.86690 A28 2.22345 -0.00028 0.00000 -0.00319 -0.00311 2.22035 A29 1.98688 0.00006 0.00000 0.00621 0.00645 1.99334 A30 1.89706 0.00040 0.00000 0.00533 0.00470 1.90176 A31 1.45419 -0.00026 0.00000 -0.00569 -0.00573 1.44847 A32 2.21447 -0.00002 0.00000 0.00165 0.00190 2.21637 A33 1.89938 -0.00002 0.00000 0.00311 0.00222 1.90160 A34 1.98607 0.00024 0.00000 0.00555 0.00599 1.99206 A35 2.10043 -0.00018 0.00000 -0.00035 -0.00033 2.10010 A36 2.06622 0.00030 0.00000 0.00035 0.00030 2.06652 A37 2.09014 -0.00007 0.00000 0.00048 0.00048 2.09062 A38 2.06687 0.00034 0.00000 0.00072 0.00074 2.06761 A39 2.09893 -0.00011 0.00000 0.00007 0.00006 2.09898 A40 2.09049 -0.00019 0.00000 0.00016 0.00014 2.09063 A41 1.47975 0.00018 0.00000 0.02282 0.02254 1.50229 A42 1.47358 0.00041 0.00000 0.05656 0.05716 1.53073 A43 1.85614 -0.00036 0.00000 0.01078 0.00881 1.86494 A44 1.85676 -0.00025 0.00000 0.01019 0.00801 1.86477 A45 1.86579 0.00041 0.00000 0.00966 0.00751 1.87330 A46 1.91413 0.00007 0.00000 0.00193 0.00145 1.91558 A47 1.92279 -0.00048 0.00000 -0.00628 -0.00359 1.91920 A48 1.91901 -0.00011 0.00000 -0.00344 -0.00240 1.91662 A49 1.91904 -0.00003 0.00000 -0.00075 -0.00120 1.91783 A50 1.92232 0.00015 0.00000 -0.00087 -0.00156 1.92076 A51 1.90882 0.00006 0.00000 -0.07371 -0.07393 1.83490 D1 -1.23147 -0.00006 0.00000 0.00127 0.00105 -1.23042 D2 -1.34247 0.00004 0.00000 0.00213 0.00220 -1.34027 D3 -3.01951 -0.00011 0.00000 -0.00088 -0.00081 -3.02032 D4 0.55492 -0.00010 0.00000 0.00123 0.00120 0.55612 D5 0.95132 -0.00001 0.00000 -0.00115 -0.00162 0.94970 D6 0.84032 0.00008 0.00000 -0.00028 -0.00048 0.83984 D7 -0.83673 -0.00006 0.00000 -0.00329 -0.00349 -0.84021 D8 2.73770 -0.00005 0.00000 -0.00118 -0.00147 2.73623 D9 2.94836 0.00001 0.00000 -0.00154 -0.00166 2.94671 D10 2.83736 0.00010 0.00000 -0.00067 -0.00051 2.83685 D11 1.16032 -0.00004 0.00000 -0.00368 -0.00352 1.15680 D12 -1.54844 -0.00004 0.00000 -0.00157 -0.00151 -1.54995 D13 0.01982 0.00006 0.00000 -0.00337 -0.00343 0.01638 D14 2.18037 0.00016 0.00000 -0.00444 -0.00418 2.17618 D15 -2.06954 0.00012 0.00000 -0.00251 -0.00268 -2.07222 D16 -2.14096 0.00013 0.00000 -0.00274 -0.00220 -2.14316 D17 0.01959 0.00024 0.00000 -0.00382 -0.00295 0.01664 D18 2.05287 0.00019 0.00000 -0.00189 -0.00144 2.05142 D19 2.10935 -0.00001 0.00000 -0.00232 -0.00206 2.10729 D20 -2.01329 0.00010 0.00000 -0.00339 -0.00281 -2.01609 D21 0.01999 0.00006 0.00000 -0.00146 -0.00130 0.01869 D22 -1.78361 0.00021 0.00000 0.00788 0.00927 -1.77434 D23 0.40924 0.00023 0.00000 0.00601 0.00753 0.41678 D24 2.47881 0.00027 0.00000 0.00788 0.00909 2.48791 D25 1.12669 0.00009 0.00000 0.00065 0.00006 1.12675 D26 -0.91192 -0.00011 0.00000 0.00492 0.00461 -0.90732 D27 -3.11999 0.00014 0.00000 -0.00026 -0.00062 -3.12061 D28 1.12458 -0.00006 0.00000 0.00401 0.00392 1.12850 D29 -0.99387 0.00033 0.00000 0.00026 0.00005 -0.99382 D30 -3.03248 0.00013 0.00000 0.00453 0.00459 -3.02789 D31 -0.60089 0.00001 0.00000 0.00245 0.00264 -0.59825 D32 2.78828 -0.00013 0.00000 -0.00185 -0.00167 2.78661 D33 1.13671 0.00018 0.00000 0.00079 0.00069 1.13740 D34 -1.75731 0.00004 0.00000 -0.00351 -0.00362 -1.76093 D35 1.55289 0.00019 0.00000 0.00028 0.00017 1.55306 D36 -1.34112 0.00006 0.00000 -0.00402 -0.00414 -1.34526 D37 2.98945 0.00008 0.00000 0.00470 0.00473 2.99418 D38 0.09544 -0.00006 0.00000 0.00040 0.00042 0.09586 D39 2.99057 0.00028 0.00000 0.01012 0.00999 3.00056 D40 0.80585 0.00026 0.00000 0.01300 0.01332 0.81917 D41 -1.18780 0.00013 0.00000 0.01018 0.01022 -1.17758 D42 -0.58408 0.00016 0.00000 0.00288 0.00286 -0.58122 D43 -2.76880 0.00014 0.00000 0.00576 0.00619 -2.76261 D44 1.52073 0.00000 0.00000 0.00294 0.00309 1.52382 D45 -2.78584 0.00002 0.00000 0.00327 0.00324 -2.78260 D46 0.60111 -0.00014 0.00000 0.00105 0.00110 0.60221 D47 -0.09290 -0.00014 0.00000 -0.00428 -0.00422 -0.09712 D48 -2.98914 -0.00030 0.00000 -0.00651 -0.00636 -2.99550 D49 -1.38518 -0.00021 0.00000 -0.00336 -0.00319 -1.38837 D50 0.80702 0.00008 0.00000 -0.00384 -0.00381 0.80321 D51 2.82551 0.00006 0.00000 -0.00380 -0.00340 2.82211 D52 1.34323 -0.00006 0.00000 -0.07014 -0.06920 1.27403 D53 -0.10068 0.00053 0.00000 0.00683 0.00655 -0.09412 D54 1.76738 0.00009 0.00000 0.00769 0.00727 1.77465 D55 2.24100 -0.00052 0.00000 -0.00041 -0.00060 2.24040 D56 -0.32060 -0.00007 0.00000 0.00011 -0.00001 -0.32061 D57 -1.57859 -0.00005 0.00000 0.01638 0.01560 -1.56299 D58 1.76936 -0.00032 0.00000 0.00486 0.00469 1.77405 D59 -2.03439 0.00009 0.00000 0.02343 0.02329 -2.01110 D60 0.00704 -0.00001 0.00000 0.00176 0.00183 0.00887 D61 2.48648 0.00040 0.00000 0.02033 0.02042 2.50691 D62 -2.48394 -0.00037 0.00000 -0.01483 -0.01443 -2.49837 D63 -0.00451 0.00004 0.00000 0.00374 0.00417 -0.00034 D64 1.84314 -0.00007 0.00000 0.05683 0.05637 1.89951 D65 -2.76337 0.00020 0.00000 0.05663 0.05646 -2.70691 D66 -0.17575 0.00034 0.00000 0.06690 0.06654 -0.10922 D67 1.62456 0.00022 0.00000 -0.00730 -0.00684 1.61772 D68 0.18248 -0.00031 0.00000 -0.07233 -0.07278 0.10970 D69 -2.08447 0.00048 0.00000 0.00711 0.00763 -2.07683 D70 2.75664 -0.00006 0.00000 -0.05791 -0.05830 2.69833 D71 0.00757 -0.00009 0.00000 -0.00424 -0.00431 0.00325 D72 2.90281 0.00006 0.00000 0.00002 -0.00004 2.90277 D73 -2.89016 -0.00023 0.00000 -0.00634 -0.00632 -2.89648 D74 0.00508 -0.00009 0.00000 -0.00207 -0.00205 0.00303 D75 -1.73527 0.00015 0.00000 0.07330 0.07291 -1.66236 D76 2.46806 0.00001 0.00000 0.07076 0.07060 2.53866 D77 0.34940 0.00008 0.00000 0.07463 0.07390 0.42331 D78 -0.28860 0.00051 0.00000 0.11324 0.11321 -0.17539 D79 -2.36846 0.00037 0.00000 0.11070 0.11090 -2.25756 D80 1.79607 0.00045 0.00000 0.11457 0.11421 1.91028 D81 0.28581 -0.00043 0.00000 -0.11088 -0.11067 0.17514 D82 2.36251 -0.00017 0.00000 -0.10482 -0.10586 2.25665 D83 -1.80128 -0.00008 0.00000 -0.10862 -0.11012 -1.91140 D84 -1.62337 -0.00020 0.00000 0.04901 0.04797 -1.57541 D85 0.42863 -0.00001 0.00000 0.05659 0.05427 0.48289 D86 2.54604 -0.00007 0.00000 0.05124 0.04950 2.59554 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.216821 0.001800 NO RMS Displacement 0.026235 0.001200 NO Predicted change in Energy=-2.589063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662437 -0.336989 1.629795 2 6 0 1.008978 -1.375434 0.582162 3 6 0 1.356879 1.179587 -0.310088 4 6 0 0.873480 1.121487 1.124470 5 1 0 -0.362851 -0.498800 1.979663 6 1 0 1.304810 -0.514751 2.503463 7 1 0 -0.037239 1.721888 1.227381 8 1 0 1.628255 1.617131 1.750857 9 6 0 -0.827737 -0.866445 -0.740466 10 1 0 -0.645011 -1.773657 -1.291589 11 6 0 -0.651929 0.437867 -1.186558 12 1 0 -0.311184 0.749601 -2.159705 13 1 0 1.388839 2.173035 -0.755383 14 1 0 0.767325 -2.404569 0.844122 15 6 0 2.189732 0.188168 -0.806286 16 1 0 2.800793 0.373949 -1.687457 17 6 0 2.011246 -1.129887 -0.344107 18 1 0 2.487576 -1.955884 -0.868737 19 8 0 -1.658687 1.238220 -0.652339 20 8 0 -1.949167 -0.915373 0.084920 21 6 0 -2.389108 0.427050 0.263219 22 1 0 -3.462961 0.498489 0.047143 23 1 0 -2.189771 0.751875 1.293734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515254 0.000000 3 C 2.558398 2.728604 0.000000 4 C 1.557897 2.558725 1.514929 0.000000 5 H 1.095357 2.145556 3.319249 2.210248 0.000000 6 H 1.098880 2.125956 3.284747 2.182874 1.748060 7 H 2.211438 3.332309 2.145103 1.095665 2.367152 8 H 2.183127 3.271819 2.124285 1.098959 2.914450 9 C 2.849399 2.319900 3.023907 3.213097 2.783950 10 H 3.508265 2.530851 3.700346 4.065097 3.522210 11 C 3.203092 3.029033 2.313797 2.852202 3.314493 12 H 4.060656 3.711662 2.527529 3.511059 4.323834 13 H 3.537930 3.811162 1.089150 2.214768 4.205662 14 H 2.214310 1.089099 3.811292 3.538775 2.489719 15 C 2.922825 2.401420 1.386638 2.516232 3.840457 16 H 4.010256 3.379661 2.151995 3.490026 4.921189 17 C 2.518782 1.386654 2.400629 2.918889 3.381495 18 H 3.492079 2.151344 3.379607 4.006044 4.285021 19 O 3.616219 3.933398 3.035492 3.095569 3.409379 20 O 3.088955 3.034721 3.933806 3.632739 2.505989 21 C 3.429754 3.859749 3.863601 3.445065 2.812311 22 H 4.496857 4.878122 4.880816 4.511483 3.786806 23 H 3.071425 3.906888 3.915854 3.090108 2.317828 6 7 8 9 10 6 H 0.000000 7 H 2.903797 0.000000 8 H 2.283846 1.748963 0.000000 9 C 3.898015 3.346158 4.290307 0.000000 10 H 4.448491 4.351257 5.091332 1.077107 0.000000 11 C 4.283988 2.802437 3.901065 1.389653 2.214027 12 H 5.094620 3.534507 4.450453 2.211938 2.689218 13 H 4.225083 2.483663 2.578292 3.761896 4.472185 14 H 2.571715 4.221594 4.211584 2.724145 2.637045 15 C 3.497373 3.383415 2.982645 3.197133 3.481386 16 H 4.537793 4.285749 3.839577 3.949886 4.079520 17 C 2.997682 3.846880 3.475869 2.878598 2.892726 18 H 3.853249 4.928936 4.512997 3.492081 3.166246 19 O 4.670579 2.529106 4.089366 2.264477 3.241540 20 O 4.074091 3.451932 4.689016 1.393291 2.081406 21 C 4.421619 2.852630 4.446185 2.262386 3.209738 22 H 5.458187 3.824296 5.484021 3.070469 3.859494 23 H 3.908949 2.361932 3.941441 2.934631 3.930456 11 12 13 14 15 11 C 0.000000 12 H 1.077173 0.000000 13 H 2.713199 2.624569 0.000000 14 H 3.770594 4.487198 4.888676 0.000000 15 C 2.877845 2.898539 2.140961 3.386646 0.000000 16 H 3.489451 3.169942 2.469633 4.273645 1.088289 17 C 3.203135 3.496076 3.386123 2.141038 1.408097 18 H 3.960750 4.101135 4.274113 2.468697 2.165542 19 O 1.392665 2.080063 3.189343 4.625455 3.992072 20 O 2.265114 3.239362 4.624571 3.189580 4.375218 21 C 2.262689 3.208172 4.284728 4.280021 4.708150 22 H 3.070439 3.855766 5.195008 5.192133 5.725171 23 H 2.935201 3.931327 4.361768 4.348529 4.889570 16 17 18 19 20 16 H 0.000000 17 C 2.165524 0.000000 18 H 2.489283 1.088300 0.000000 19 O 4.658905 4.378509 5.238380 0.000000 20 O 5.231232 3.989355 4.655837 2.294753 0.000000 21 C 5.544639 4.707017 5.544524 1.424696 1.423881 22 H 6.500689 5.724651 6.501667 2.071686 2.071716 23 H 5.825466 4.885908 5.821152 2.075038 2.073363 21 22 23 21 C 0.000000 22 H 1.097704 0.000000 23 H 1.098729 1.799779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789212 0.773073 1.419453 2 6 0 -1.193500 1.365678 0.084775 3 6 0 -1.196707 -1.362892 0.071492 4 6 0 -0.803615 -0.784752 1.415457 5 1 0 0.189793 1.167149 1.712810 6 1 0 -1.495264 1.140457 2.177120 7 1 0 0.162670 -1.199826 1.722847 8 1 0 -1.530379 -1.143037 2.157855 9 6 0 0.760039 0.693588 -0.970647 10 1 0 0.505652 1.343872 -1.790755 11 6 0 0.759657 -0.696063 -0.968525 12 1 0 0.511429 -1.345340 -1.791401 13 1 0 -1.090013 -2.442495 -0.025050 14 1 0 -1.086095 2.446117 -0.000390 15 6 0 -2.108628 -0.697987 -0.734156 16 1 0 -2.644497 -1.233575 -1.515413 17 6 0 -2.108056 0.710083 -0.725528 18 1 0 -2.645846 1.255650 -1.498533 19 8 0 1.820102 -1.147507 -0.186750 20 8 0 1.820889 1.147244 -0.189587 21 6 0 2.400910 0.000932 0.424402 22 1 0 3.486226 -0.000176 0.259954 23 1 0 2.183072 0.003346 1.501317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9086928 1.0114572 0.9480750 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 650.3681266822 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003474 -0.002869 0.000653 Ang= -0.52 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=164758057. 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) = -500.488655301 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 0.000106534 0.000002310 -0.000019650 2 6 -0.000076980 0.000028443 -0.000053054 3 6 -0.000015372 0.000243500 -0.000435174 4 6 -0.000097016 0.000177449 -0.000117249 5 1 -0.000050830 -0.000202414 0.000079823 6 1 0.000065875 -0.000013798 -0.000033359 7 1 -0.000076793 -0.000173928 0.000101564 8 1 -0.000011654 -0.000015253 -0.000027823 9 6 -0.000431786 0.000152123 0.000245987 10 1 0.000092849 -0.000000859 -0.000068533 11 6 -0.000019469 -0.000626037 -0.000141136 12 1 0.000248245 0.000059720 -0.000058968 13 1 0.000138111 -0.000025152 0.000125651 14 1 0.000013297 0.000013113 -0.000038090 15 6 -0.000086121 -0.000198218 0.000145831 16 1 0.000006945 0.000011751 0.000027020 17 6 -0.000094289 0.000223159 0.000129200 18 1 -0.000011263 0.000001679 -0.000003386 19 8 -0.000099762 0.000228584 0.000497340 20 8 0.000336228 -0.000238406 -0.000083691 21 6 0.000021176 0.000226300 -0.000230392 22 1 -0.000021757 -0.000041445 -0.000023032 23 1 0.000063833 0.000167376 -0.000018877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626037 RMS 0.000170267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304439 RMS 0.000077140 Search for a saddle point. Step number 17 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 6 7 8 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02896 0.00066 0.00172 0.00317 0.00410 Eigenvalues --- 0.00705 0.00874 0.01057 0.01115 0.01419 Eigenvalues --- 0.01544 0.01831 0.01995 0.02081 0.02268 Eigenvalues --- 0.02549 0.02952 0.03355 0.03461 0.03930 Eigenvalues --- 0.04478 0.04750 0.05024 0.05931 0.06066 Eigenvalues --- 0.06329 0.06334 0.06552 0.07444 0.07835 Eigenvalues --- 0.08125 0.10415 0.10567 0.11235 0.12169 Eigenvalues --- 0.12560 0.14849 0.15167 0.17357 0.18448 Eigenvalues --- 0.20322 0.22297 0.23802 0.25440 0.26980 Eigenvalues --- 0.28051 0.28607 0.29075 0.30095 0.30797 Eigenvalues --- 0.31205 0.31566 0.32560 0.33191 0.34543 Eigenvalues --- 0.34766 0.35264 0.35921 0.36259 0.41272 Eigenvalues --- 0.46030 0.52450 0.53617 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D69 1 0.46665 0.26812 -0.22009 -0.21249 0.19999 D42 D44 A31 D43 D46 1 0.18066 0.17270 0.17089 0.16915 -0.16767 RFO step: Lambda0=3.471532901D-08 Lambda=-2.42297636D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621270 RMS(Int)= 0.00003241 Iteration 2 RMS(Cart)= 0.00003344 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86341 -0.00016 0.00000 -0.00030 -0.00029 2.86312 R2 2.94400 0.00011 0.00000 0.00038 0.00041 2.94440 R3 2.06992 0.00006 0.00000 0.00030 0.00031 2.07023 R4 2.07658 0.00001 0.00000 0.00004 0.00004 2.07662 R5 4.38398 -0.00012 0.00000 -0.00739 -0.00741 4.37656 R6 4.78262 0.00001 0.00000 -0.00743 -0.00742 4.77519 R7 2.05810 0.00001 0.00000 -0.00014 -0.00014 2.05796 R8 2.62040 -0.00014 0.00000 -0.00029 -0.00029 2.62010 R9 2.86280 0.00016 0.00000 0.00042 0.00041 2.86321 R10 2.05820 -0.00007 0.00000 -0.00014 -0.00014 2.05806 R11 2.62037 -0.00003 0.00000 -0.00007 -0.00006 2.62030 R12 2.07051 -0.00010 0.00000 -0.00039 -0.00036 2.07015 R13 2.07673 -0.00003 0.00000 -0.00014 -0.00014 2.07659 R14 4.38006 0.00001 0.00000 0.04192 0.04191 4.42197 R15 4.77932 -0.00010 0.00000 -0.04037 -0.04034 4.73897 R16 2.03544 0.00002 0.00000 0.00019 0.00019 2.03563 R17 2.62606 -0.00022 0.00000 -0.00089 -0.00089 2.62518 R18 2.63294 -0.00026 0.00000 -0.00067 -0.00068 2.63226 R19 4.98329 -0.00001 0.00000 -0.01460 -0.01460 4.96869 R20 2.03556 0.00015 0.00000 0.00016 0.00016 2.03572 R21 2.63176 0.00030 0.00000 0.00045 0.00044 2.63220 R22 2.05657 -0.00002 0.00000 0.00001 0.00001 2.05658 R23 2.66092 -0.00008 0.00000 -0.00062 -0.00062 2.66030 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.69228 -0.00024 0.00000 -0.00043 -0.00046 2.69183 R26 2.69075 0.00025 0.00000 0.00091 0.00090 2.69164 R27 2.07436 0.00002 0.00000 0.00035 0.00035 2.07471 R28 2.07630 0.00005 0.00000 0.00024 0.00023 2.07652 A1 1.96747 0.00003 0.00000 0.00038 0.00033 1.96780 A2 1.91099 -0.00003 0.00000 -0.00047 -0.00045 1.91054 A3 1.88088 -0.00004 0.00000 -0.00117 -0.00116 1.87972 A4 1.94841 0.00002 0.00000 0.00057 0.00060 1.94901 A5 1.90725 -0.00001 0.00000 -0.00019 -0.00018 1.90707 A6 1.84350 0.00002 0.00000 0.00084 0.00082 1.84432 A7 1.63359 0.00006 0.00000 0.00203 0.00203 1.63561 A8 2.06037 0.00007 0.00000 0.00239 0.00238 2.06276 A9 2.01590 0.00002 0.00000 0.00081 0.00082 2.01672 A10 2.10109 -0.00010 0.00000 -0.00201 -0.00202 2.09907 A11 1.74039 -0.00002 0.00000 -0.00219 -0.00219 1.73820 A12 1.72396 0.00000 0.00000 0.00291 0.00291 1.72687 A13 1.57647 0.00001 0.00000 0.00419 0.00420 1.58067 A14 2.08102 0.00006 0.00000 -0.00005 -0.00005 2.08098 A15 2.01695 0.00007 0.00000 -0.00051 -0.00050 2.01645 A16 2.09797 -0.00023 0.00000 0.00103 0.00101 2.09898 A17 2.08086 0.00012 0.00000 -0.00009 -0.00009 2.08076 A18 1.96740 0.00005 0.00000 0.00008 0.00005 1.96745 A19 1.94974 -0.00004 0.00000 -0.00054 -0.00049 1.94925 A20 1.90751 -0.00005 0.00000 -0.00022 -0.00022 1.90729 A21 1.91044 0.00004 0.00000 0.00014 0.00012 1.91056 A22 1.87894 -0.00003 0.00000 0.00074 0.00075 1.87969 A23 1.84439 0.00002 0.00000 -0.00017 -0.00018 1.84422 A24 2.16947 -0.00013 0.00000 -0.01281 -0.01279 2.15668 A25 1.93723 -0.00009 0.00000 0.01035 0.01034 1.94758 A26 1.86375 -0.00014 0.00000 0.00018 0.00017 1.86392 A27 1.86690 0.00000 0.00000 -0.00098 -0.00099 1.86591 A28 2.22035 -0.00009 0.00000 -0.00103 -0.00103 2.21932 A29 1.99334 0.00002 0.00000 0.00113 0.00113 1.99446 A30 1.90176 0.00011 0.00000 0.00058 0.00059 1.90234 A31 1.44847 -0.00007 0.00000 0.00139 0.00138 1.44985 A32 2.21637 -0.00001 0.00000 0.00211 0.00210 2.21847 A33 1.90160 0.00001 0.00000 0.00040 0.00038 1.90198 A34 1.99206 0.00006 0.00000 0.00226 0.00226 1.99432 A35 2.10010 -0.00006 0.00000 -0.00070 -0.00070 2.09940 A36 2.06652 0.00009 0.00000 0.00099 0.00099 2.06751 A37 2.09062 -0.00002 0.00000 -0.00014 -0.00013 2.09049 A38 2.06761 0.00012 0.00000 -0.00008 -0.00009 2.06753 A39 2.09898 -0.00005 0.00000 0.00036 0.00036 2.09935 A40 2.09063 -0.00006 0.00000 -0.00013 -0.00012 2.09051 A41 1.50229 0.00006 0.00000 0.00468 0.00465 1.50694 A42 1.53073 0.00006 0.00000 -0.00219 -0.00219 1.52855 A43 1.86494 -0.00011 0.00000 0.00031 0.00030 1.86524 A44 1.86477 -0.00006 0.00000 0.00029 0.00026 1.86503 A45 1.87330 0.00006 0.00000 0.00069 0.00067 1.87398 A46 1.91558 0.00001 0.00000 0.00034 0.00035 1.91593 A47 1.91920 -0.00009 0.00000 -0.00079 -0.00081 1.91839 A48 1.91662 -0.00002 0.00000 -0.00044 -0.00043 1.91618 A49 1.91783 0.00002 0.00000 0.00012 0.00014 1.91798 A50 1.92076 0.00002 0.00000 0.00009 0.00008 1.92084 A51 1.83490 -0.00001 0.00000 -0.00682 -0.00681 1.82809 D1 -1.23042 0.00000 0.00000 0.00756 0.00756 -1.22286 D2 -1.34027 0.00002 0.00000 0.00564 0.00564 -1.33464 D3 -3.02032 -0.00002 0.00000 0.00885 0.00885 -3.01147 D4 0.55612 0.00001 0.00000 0.01183 0.01183 0.56795 D5 0.94970 0.00003 0.00000 0.00823 0.00824 0.95793 D6 0.83984 0.00005 0.00000 0.00631 0.00631 0.84615 D7 -0.84021 0.00001 0.00000 0.00952 0.00953 -0.83068 D8 2.73623 0.00004 0.00000 0.01250 0.01250 2.74873 D9 2.94671 0.00001 0.00000 0.00836 0.00836 2.95507 D10 2.83685 0.00003 0.00000 0.00644 0.00644 2.84329 D11 1.15680 0.00000 0.00000 0.00965 0.00965 1.16645 D12 -1.54995 0.00003 0.00000 0.01263 0.01263 -1.53732 D13 0.01638 -0.00002 0.00000 -0.01588 -0.01589 0.00050 D14 2.17618 0.00005 0.00000 -0.01605 -0.01607 2.16012 D15 -2.07222 0.00002 0.00000 -0.01671 -0.01671 -2.08893 D16 -2.14316 -0.00002 0.00000 -0.01599 -0.01600 -2.15916 D17 0.01664 0.00005 0.00000 -0.01616 -0.01618 0.00045 D18 2.05142 0.00002 0.00000 -0.01682 -0.01683 2.03459 D19 2.10729 -0.00005 0.00000 -0.01724 -0.01725 2.09004 D20 -2.01609 0.00001 0.00000 -0.01742 -0.01744 -2.03353 D21 0.01869 -0.00001 0.00000 -0.01808 -0.01808 0.00061 D22 -1.77434 -0.00003 0.00000 0.00136 0.00136 -1.77298 D23 0.41678 0.00001 0.00000 0.00192 0.00188 0.41866 D24 2.48791 0.00002 0.00000 0.00251 0.00249 2.49039 D25 1.12675 0.00005 0.00000 0.00460 0.00459 1.13134 D26 -0.90732 -0.00002 0.00000 0.00432 0.00432 -0.90300 D27 -3.12061 0.00008 0.00000 0.00554 0.00554 -3.11507 D28 1.12850 0.00001 0.00000 0.00527 0.00527 1.13377 D29 -0.99382 0.00013 0.00000 0.00573 0.00573 -0.98810 D30 -3.02789 0.00007 0.00000 0.00545 0.00545 -3.02244 D31 -0.59825 -0.00002 0.00000 -0.00153 -0.00152 -0.59977 D32 2.78661 -0.00005 0.00000 -0.00221 -0.00220 2.78441 D33 1.13740 0.00003 0.00000 0.00217 0.00217 1.13957 D34 -1.76093 0.00000 0.00000 0.00149 0.00149 -1.75944 D35 1.55306 0.00003 0.00000 0.00356 0.00356 1.55662 D36 -1.34526 0.00001 0.00000 0.00288 0.00288 -1.34238 D37 2.99418 0.00002 0.00000 0.00137 0.00138 2.99556 D38 0.09586 -0.00001 0.00000 0.00070 0.00070 0.09655 D39 3.00056 0.00010 0.00000 0.01143 0.01144 3.01200 D40 0.81917 0.00008 0.00000 0.01197 0.01196 0.83113 D41 -1.17758 0.00005 0.00000 0.01171 0.01170 -1.16588 D42 -0.58122 0.00006 0.00000 0.01240 0.01241 -0.56881 D43 -2.76261 0.00004 0.00000 0.01294 0.01292 -2.74969 D44 1.52382 0.00001 0.00000 0.01268 0.01267 1.53649 D45 -2.78260 0.00001 0.00000 -0.00120 -0.00121 -2.78381 D46 0.60221 -0.00002 0.00000 -0.00187 -0.00189 0.60032 D47 -0.09712 -0.00005 0.00000 -0.00029 -0.00030 -0.09742 D48 -2.99550 -0.00008 0.00000 -0.00096 -0.00097 -2.99647 D49 -1.38837 -0.00006 0.00000 -0.00595 -0.00596 -1.39433 D50 0.80321 0.00001 0.00000 -0.00613 -0.00616 0.79705 D51 2.82211 0.00001 0.00000 -0.00530 -0.00532 2.81678 D52 1.27403 0.00004 0.00000 -0.00332 -0.00332 1.27071 D53 -0.09412 0.00019 0.00000 0.01040 0.01042 -0.08370 D54 1.77465 0.00007 0.00000 0.01059 0.01060 1.78526 D55 2.24040 -0.00014 0.00000 -0.00055 -0.00056 2.23984 D56 -0.32061 -0.00001 0.00000 0.00018 0.00018 -0.32043 D57 -1.56299 -0.00002 0.00000 0.00097 0.00098 -1.56201 D58 1.77405 -0.00009 0.00000 -0.00728 -0.00727 1.76678 D59 -2.01110 0.00002 0.00000 0.00128 0.00130 -2.00980 D60 0.00887 -0.00002 0.00000 -0.00637 -0.00637 0.00250 D61 2.50691 0.00009 0.00000 0.00219 0.00220 2.50910 D62 -2.49837 -0.00011 0.00000 -0.00804 -0.00805 -2.50642 D63 -0.00034 0.00000 0.00000 0.00052 0.00052 0.00018 D64 1.89951 -0.00006 0.00000 0.00632 0.00630 1.90581 D65 -2.70691 0.00002 0.00000 0.00574 0.00573 -2.70118 D66 -0.10922 0.00005 0.00000 0.00633 0.00633 -0.10289 D67 1.61772 0.00005 0.00000 -0.00797 -0.00799 1.60973 D68 0.10970 -0.00003 0.00000 -0.00710 -0.00710 0.10260 D69 -2.07683 0.00012 0.00000 -0.00058 -0.00058 -2.07742 D70 2.69833 0.00003 0.00000 0.00030 0.00030 2.69864 D71 0.00325 -0.00004 0.00000 -0.00339 -0.00339 -0.00014 D72 2.90277 -0.00001 0.00000 -0.00265 -0.00264 2.90013 D73 -2.89648 -0.00006 0.00000 -0.00398 -0.00398 -2.90047 D74 0.00303 -0.00003 0.00000 -0.00323 -0.00324 -0.00020 D75 -1.66236 -0.00001 0.00000 0.00673 0.00675 -1.65561 D76 2.53866 -0.00003 0.00000 0.00666 0.00668 2.54534 D77 0.42331 -0.00001 0.00000 0.00684 0.00687 0.43018 D78 -0.17539 0.00007 0.00000 0.01093 0.01093 -0.16446 D79 -2.25756 0.00005 0.00000 0.01086 0.01086 -2.24670 D80 1.91028 0.00008 0.00000 0.01104 0.01105 1.92133 D81 0.17514 -0.00005 0.00000 -0.01060 -0.01060 0.16454 D82 2.25665 -0.00002 0.00000 -0.01003 -0.01003 2.24662 D83 -1.91140 0.00001 0.00000 -0.01012 -0.01011 -1.92151 D84 -1.57541 -0.00007 0.00000 -0.00188 -0.00185 -1.57726 D85 0.48289 -0.00004 0.00000 -0.00144 -0.00143 0.48146 D86 2.59554 -0.00004 0.00000 -0.00185 -0.00182 2.59372 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.029706 0.001800 NO RMS Displacement 0.006211 0.001200 NO Predicted change in Energy=-1.222516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666433 -0.339533 1.629406 2 6 0 1.007707 -1.376504 0.578813 3 6 0 1.358022 1.180286 -0.309488 4 6 0 0.866757 1.120149 1.122544 5 1 0 -0.354921 -0.506375 1.988798 6 1 0 1.318546 -0.515060 2.496308 7 1 0 -0.050284 1.711575 1.219061 8 1 0 1.612536 1.624018 1.753005 9 6 0 -0.829143 -0.867409 -0.736692 10 1 0 -0.649681 -1.776326 -1.286272 11 6 0 -0.651613 0.434590 -1.187370 12 1 0 -0.307787 0.744465 -2.160121 13 1 0 1.393596 2.174677 -0.752220 14 1 0 0.765099 -2.405868 0.838672 15 6 0 2.191217 0.188690 -0.804662 16 1 0 2.805772 0.376214 -1.683038 17 6 0 2.010427 -1.130107 -0.346509 18 1 0 2.486006 -1.955224 -0.873201 19 8 0 -1.653354 1.240119 -0.650896 20 8 0 -1.946740 -0.911411 0.093551 21 6 0 -2.388226 0.432091 0.263501 22 1 0 -3.461155 0.501691 0.041363 23 1 0 -2.194510 0.761816 1.293658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515098 0.000000 3 C 2.558799 2.729281 0.000000 4 C 1.558111 2.559060 1.515147 0.000000 5 H 1.095520 2.145214 3.325826 2.210990 0.000000 6 H 1.098900 2.124970 3.278452 2.182946 1.748753 7 H 2.211133 3.326484 2.145240 1.095474 2.367404 8 H 2.183099 3.278365 2.124983 1.098886 2.909477 9 C 2.848477 2.315977 3.026425 3.206746 2.789898 10 H 3.506809 2.526922 3.704934 4.060978 3.525017 11 C 3.204799 3.025361 2.316327 2.848006 3.325881 12 H 4.060132 3.705509 2.527786 3.506648 4.333630 13 H 3.538666 3.812013 1.089078 2.214572 4.214088 14 H 2.214664 1.089025 3.811867 3.538886 2.487029 15 C 2.920389 2.400944 1.386606 2.517128 3.843092 16 H 4.007662 3.379501 2.151547 3.490631 4.924564 17 C 2.517055 1.386499 2.401024 2.920573 3.381948 18 H 3.490608 2.151425 3.379577 4.007852 4.284982 19 O 3.616143 3.929396 3.031258 3.083900 3.421134 20 O 3.084569 3.029942 3.931804 3.619645 2.507968 21 C 3.433954 3.860415 3.862963 3.436029 2.826959 22 H 4.501835 4.877212 4.879349 4.503583 3.802287 23 H 3.083941 3.916327 3.919907 3.086914 2.340003 6 7 8 9 10 6 H 0.000000 7 H 2.909117 0.000000 8 H 2.283547 1.748637 0.000000 9 C 3.897308 3.329077 4.285743 0.000000 10 H 4.446642 4.336061 5.090891 1.077207 0.000000 11 C 4.284023 2.789838 3.897039 1.389183 2.213128 12 H 5.090550 3.524270 4.446775 2.212713 2.689775 13 H 4.218205 2.487007 2.574357 3.767638 4.480024 14 H 2.574727 4.214603 4.218309 2.718499 2.629318 15 C 3.486147 3.382153 2.989431 3.200397 3.487684 16 H 4.524726 4.285140 3.845415 3.956612 4.090356 17 C 2.989748 3.843526 3.485897 2.878265 2.894293 18 H 3.845858 4.925011 4.524475 3.491732 3.167833 19 O 4.670947 2.507757 4.073346 2.264588 3.241914 20 O 4.073381 3.426861 4.674466 1.392933 2.081910 21 C 4.429750 2.831280 4.432314 2.262703 3.209585 22 H 5.468646 3.805895 5.470984 3.067131 3.854395 23 H 3.926620 2.346340 3.930393 2.939545 3.935060 11 12 13 14 15 11 C 0.000000 12 H 1.077257 0.000000 13 H 2.720320 2.631044 0.000000 14 H 3.765650 4.479782 4.889513 0.000000 15 C 2.878995 2.896753 2.140816 3.386161 0.000000 16 H 3.493223 3.171351 2.468832 4.273564 1.088296 17 C 3.200278 3.489602 3.386248 2.140809 1.407769 18 H 3.956585 4.092648 4.273649 2.468828 2.165170 19 O 1.392899 2.081822 3.188663 4.621791 3.988718 20 O 2.264913 3.241470 4.625701 3.184757 4.374894 21 C 2.262931 3.209322 4.286079 4.281156 4.708664 22 H 3.067215 3.853465 5.195889 5.191418 5.723900 23 H 2.939916 3.935557 4.365352 4.358959 4.895510 16 17 18 19 20 16 H 0.000000 17 C 2.165153 0.000000 18 H 2.488712 1.088301 0.000000 19 O 4.657838 4.374233 5.233922 0.000000 20 O 5.234560 3.987562 4.655469 2.295509 0.000000 21 C 5.547049 4.707517 5.545223 1.424454 1.424356 22 H 6.501052 5.722885 6.499352 2.071869 2.071964 23 H 5.832001 4.893977 5.829650 2.074346 2.073967 21 22 23 21 C 0.000000 22 H 1.097891 0.000000 23 H 1.098848 1.800083 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790650 0.774881 1.418752 2 6 0 -1.192754 1.364823 0.082412 3 6 0 -1.195859 -1.364446 0.074675 4 6 0 -0.792763 -0.783223 1.414588 5 1 0 0.183609 1.177292 1.717159 6 1 0 -1.504477 1.136443 2.171950 7 1 0 0.180128 -1.190101 1.711233 8 1 0 -1.507967 -1.147091 2.165344 9 6 0 0.758936 0.696271 -0.970060 10 1 0 0.505168 1.348451 -1.788985 11 6 0 0.758119 -0.692909 -0.972407 12 1 0 0.505462 -1.341318 -1.794730 13 1 0 -1.091982 -2.444511 -0.018911 14 1 0 -1.085498 2.444979 -0.005527 15 6 0 -2.110512 -0.700307 -0.728446 16 1 0 -2.650949 -1.237932 -1.505154 17 6 0 -2.108812 0.707455 -0.724486 18 1 0 -2.647783 1.250769 -1.498255 19 8 0 1.816134 -1.147772 -0.188908 20 8 0 1.817520 1.147734 -0.185304 21 6 0 2.402009 -0.001266 0.420472 22 1 0 3.486171 -0.001795 0.247389 23 1 0 2.192607 -0.002551 1.499182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098067 1.0127927 0.9488061 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 650.5451110371 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 -0.000734 -0.000308 Ang= 0.09 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=164758057. 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) = -500.488668151 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000005652 -0.000032003 0.000044755 2 6 0.000032699 0.000025610 -0.000052966 3 6 0.000097961 -0.000045546 0.000015497 4 6 0.000051753 0.000013947 -0.000070255 5 1 0.000010709 0.000002956 0.000054656 6 1 -0.000005513 -0.000022869 -0.000006638 7 1 -0.000045809 0.000003678 0.000047866 8 1 0.000018779 -0.000005977 -0.000008894 9 6 -0.000029887 0.000049523 0.000012436 10 1 -0.000033433 0.000009105 -0.000040623 11 6 -0.000106531 -0.000119072 -0.000090844 12 1 0.000016920 0.000012931 0.000010761 13 1 -0.000014604 -0.000008449 -0.000005676 14 1 0.000025786 -0.000016924 0.000042801 15 6 -0.000040127 0.000118085 0.000023758 16 1 -0.000010327 0.000003771 -0.000005899 17 6 0.000015626 -0.000062608 0.000067189 18 1 -0.000002238 -0.000000447 -0.000002797 19 8 -0.000001761 0.000076231 0.000076211 20 8 0.000062802 -0.000030527 0.000012227 21 6 -0.000037562 0.000034116 -0.000022144 22 1 -0.000004641 -0.000013755 -0.000001433 23 1 0.000005049 0.000008223 -0.000099988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119072 RMS 0.000044179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090400 RMS 0.000019171 Search for a saddle point. Step number 18 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 6 7 8 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02963 0.00092 0.00162 0.00322 0.00410 Eigenvalues --- 0.00709 0.00872 0.01058 0.01121 0.01432 Eigenvalues --- 0.01551 0.01840 0.02002 0.02086 0.02275 Eigenvalues --- 0.02549 0.02952 0.03357 0.03466 0.03932 Eigenvalues --- 0.04465 0.04748 0.05028 0.05930 0.06072 Eigenvalues --- 0.06333 0.06347 0.06552 0.07448 0.07865 Eigenvalues --- 0.08132 0.10426 0.10570 0.11246 0.12171 Eigenvalues --- 0.12563 0.14869 0.15194 0.17383 0.18483 Eigenvalues --- 0.20329 0.22306 0.23814 0.25456 0.26982 Eigenvalues --- 0.28060 0.28617 0.29091 0.30096 0.30799 Eigenvalues --- 0.31210 0.31575 0.32587 0.33191 0.34549 Eigenvalues --- 0.34772 0.35264 0.35921 0.36260 0.41275 Eigenvalues --- 0.46036 0.52459 0.53623 Eigenvectors required to have negative eigenvalues: R5 D61 D65 D62 D69 1 0.47259 0.26583 -0.21782 -0.21258 0.19649 D42 D44 A31 D43 D46 1 0.18136 0.17353 0.17346 0.16922 -0.16662 RFO step: Lambda0=1.402105123D-07 Lambda=-1.60175384D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139876 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86312 0.00001 0.00000 0.00007 0.00007 2.86319 R2 2.94440 0.00003 0.00000 0.00004 0.00004 2.94444 R3 2.07023 0.00001 0.00000 0.00004 0.00004 2.07027 R4 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R5 4.37656 0.00006 0.00000 -0.00020 -0.00020 4.37636 R6 4.77519 0.00003 0.00000 0.00124 0.00124 4.77644 R7 2.05796 0.00000 0.00000 0.00011 0.00011 2.05807 R8 2.62010 -0.00002 0.00000 0.00009 0.00009 2.62019 R9 2.86321 -0.00003 0.00000 -0.00018 -0.00018 2.86304 R10 2.05806 -0.00001 0.00000 0.00000 0.00000 2.05806 R11 2.62030 -0.00009 0.00000 -0.00007 -0.00007 2.62024 R12 2.07015 0.00006 0.00000 0.00014 0.00014 2.07028 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.42197 0.00003 0.00000 0.01386 0.01386 4.43582 R15 4.73897 0.00004 0.00000 -0.00218 -0.00218 4.73679 R16 2.03563 -0.00001 0.00000 0.00006 0.00006 2.03568 R17 2.62518 -0.00004 0.00000 -0.00003 -0.00003 2.62514 R18 2.63226 -0.00003 0.00000 -0.00014 -0.00014 2.63212 R19 4.96869 0.00003 0.00000 0.00236 0.00236 4.97106 R20 2.03572 0.00000 0.00000 0.00003 0.00003 2.03576 R21 2.63220 0.00003 0.00000 0.00010 0.00010 2.63230 R22 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R23 2.66030 0.00006 0.00000 0.00017 0.00017 2.66047 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.69183 -0.00004 0.00000 -0.00003 -0.00003 2.69179 R26 2.69164 0.00003 0.00000 0.00032 0.00032 2.69196 R27 2.07471 0.00000 0.00000 0.00016 0.00016 2.07488 R28 2.07652 -0.00006 0.00000 -0.00030 -0.00030 2.07622 A1 1.96780 -0.00002 0.00000 -0.00023 -0.00023 1.96757 A2 1.91054 0.00001 0.00000 0.00047 0.00047 1.91101 A3 1.87972 0.00000 0.00000 -0.00019 -0.00019 1.87953 A4 1.94901 0.00001 0.00000 -0.00022 -0.00022 1.94878 A5 1.90707 0.00001 0.00000 0.00028 0.00028 1.90735 A6 1.84432 0.00000 0.00000 -0.00010 -0.00009 1.84423 A7 1.63561 0.00000 0.00000 0.00008 0.00008 1.63569 A8 2.06276 0.00000 0.00000 -0.00011 -0.00012 2.06264 A9 2.01672 0.00000 0.00000 -0.00029 -0.00029 2.01643 A10 2.09907 -0.00001 0.00000 -0.00013 -0.00013 2.09894 A11 1.73820 -0.00001 0.00000 0.00082 0.00082 1.73902 A12 1.72687 0.00002 0.00000 0.00019 0.00019 1.72706 A13 1.58067 0.00002 0.00000 0.00059 0.00059 1.58126 A14 2.08098 0.00000 0.00000 -0.00006 -0.00006 2.08092 A15 2.01645 0.00000 0.00000 0.00004 0.00004 2.01649 A16 2.09898 0.00001 0.00000 -0.00001 -0.00001 2.09897 A17 2.08076 0.00000 0.00000 0.00005 0.00005 2.08081 A18 1.96745 0.00002 0.00000 0.00006 0.00006 1.96751 A19 1.94925 -0.00003 0.00000 -0.00043 -0.00043 1.94882 A20 1.90729 0.00000 0.00000 0.00014 0.00014 1.90743 A21 1.91056 0.00002 0.00000 0.00014 0.00014 1.91070 A22 1.87969 -0.00002 0.00000 -0.00006 -0.00006 1.87963 A23 1.84422 0.00001 0.00000 0.00017 0.00017 1.84439 A24 2.15668 -0.00001 0.00000 -0.00057 -0.00057 2.15611 A25 1.94758 0.00001 0.00000 0.00020 0.00020 1.94778 A26 1.86392 0.00002 0.00000 0.00065 0.00065 1.86457 A27 1.86591 -0.00001 0.00000 -0.00052 -0.00052 1.86539 A28 2.21932 -0.00001 0.00000 -0.00056 -0.00056 2.21876 A29 1.99446 0.00001 0.00000 0.00000 0.00000 1.99446 A30 1.90234 0.00000 0.00000 -0.00004 -0.00005 1.90230 A31 1.44985 0.00001 0.00000 -0.00046 -0.00046 1.44939 A32 2.21847 0.00001 0.00000 0.00069 0.00069 2.21916 A33 1.90198 0.00003 0.00000 0.00036 0.00036 1.90234 A34 1.99432 -0.00001 0.00000 0.00046 0.00046 1.99477 A35 2.09940 -0.00001 0.00000 0.00002 0.00002 2.09941 A36 2.06751 0.00001 0.00000 -0.00014 -0.00014 2.06737 A37 2.09049 0.00000 0.00000 0.00003 0.00003 2.09052 A38 2.06753 -0.00001 0.00000 -0.00014 -0.00014 2.06739 A39 2.09935 0.00000 0.00000 0.00007 0.00007 2.09942 A40 2.09051 0.00000 0.00000 0.00003 0.00003 2.09054 A41 1.50694 0.00001 0.00000 0.00115 0.00115 1.50809 A42 1.52855 0.00000 0.00000 0.00092 0.00092 1.52947 A43 1.86524 -0.00003 0.00000 0.00007 0.00007 1.86531 A44 1.86503 -0.00001 0.00000 0.00029 0.00029 1.86532 A45 1.87398 0.00002 0.00000 0.00032 0.00031 1.87429 A46 1.91593 0.00000 0.00000 0.00021 0.00021 1.91614 A47 1.91839 -0.00002 0.00000 -0.00032 -0.00031 1.91808 A48 1.91618 0.00001 0.00000 -0.00006 -0.00006 1.91613 A49 1.91798 -0.00001 0.00000 -0.00019 -0.00018 1.91779 A50 1.92084 0.00001 0.00000 0.00004 0.00004 1.92088 A51 1.82809 0.00003 0.00000 -0.00302 -0.00302 1.82507 D1 -1.22286 -0.00001 0.00000 0.00065 0.00065 -1.22220 D2 -1.33464 -0.00001 0.00000 0.00028 0.00028 -1.33436 D3 -3.01147 -0.00001 0.00000 -0.00026 -0.00026 -3.01173 D4 0.56795 0.00001 0.00000 0.00090 0.00090 0.56885 D5 0.95793 -0.00001 0.00000 0.00055 0.00055 0.95848 D6 0.84615 -0.00001 0.00000 0.00018 0.00018 0.84633 D7 -0.83068 -0.00001 0.00000 -0.00036 -0.00036 -0.83104 D8 2.74873 0.00001 0.00000 0.00080 0.00080 2.74953 D9 2.95507 -0.00001 0.00000 0.00058 0.00058 2.95564 D10 2.84329 -0.00001 0.00000 0.00020 0.00020 2.84349 D11 1.16645 -0.00001 0.00000 -0.00033 -0.00033 1.16612 D12 -1.53732 0.00001 0.00000 0.00083 0.00083 -1.53649 D13 0.00050 -0.00001 0.00000 -0.00043 -0.00043 0.00007 D14 2.16012 0.00000 0.00000 -0.00052 -0.00052 2.15959 D15 -2.08893 0.00000 0.00000 -0.00048 -0.00048 -2.08941 D16 -2.15916 -0.00001 0.00000 -0.00070 -0.00070 -2.15987 D17 0.00045 0.00000 0.00000 -0.00080 -0.00080 -0.00035 D18 2.03459 0.00000 0.00000 -0.00076 -0.00076 2.03383 D19 2.09004 -0.00002 0.00000 -0.00063 -0.00063 2.08941 D20 -2.03353 0.00000 0.00000 -0.00073 -0.00072 -2.03426 D21 0.00061 0.00000 0.00000 -0.00068 -0.00068 -0.00007 D22 -1.77298 0.00003 0.00000 0.00135 0.00135 -1.77164 D23 0.41866 0.00002 0.00000 0.00124 0.00124 0.41990 D24 2.49039 0.00003 0.00000 0.00139 0.00139 2.49179 D25 1.13134 0.00001 0.00000 0.00105 0.00105 1.13240 D26 -0.90300 0.00000 0.00000 0.00104 0.00104 -0.90196 D27 -3.11507 0.00000 0.00000 0.00091 0.00091 -3.11417 D28 1.13377 0.00000 0.00000 0.00089 0.00089 1.13467 D29 -0.98810 0.00001 0.00000 0.00114 0.00114 -0.98696 D30 -3.02244 0.00001 0.00000 0.00112 0.00112 -3.02131 D31 -0.59977 -0.00001 0.00000 -0.00074 -0.00074 -0.60052 D32 2.78441 -0.00001 0.00000 -0.00056 -0.00056 2.78385 D33 1.13957 0.00000 0.00000 -0.00057 -0.00057 1.13900 D34 -1.75944 0.00001 0.00000 -0.00038 -0.00038 -1.75982 D35 1.55662 0.00000 0.00000 -0.00052 -0.00052 1.55610 D36 -1.34238 0.00000 0.00000 -0.00034 -0.00034 -1.34272 D37 2.99556 0.00001 0.00000 0.00051 0.00051 2.99607 D38 0.09655 0.00001 0.00000 0.00070 0.00070 0.09725 D39 3.01200 -0.00001 0.00000 -0.00039 -0.00039 3.01161 D40 0.83113 0.00000 0.00000 0.00002 0.00002 0.83115 D41 -1.16588 -0.00001 0.00000 -0.00022 -0.00022 -1.16610 D42 -0.56881 0.00000 0.00000 -0.00020 -0.00020 -0.56902 D43 -2.74969 0.00001 0.00000 0.00021 0.00021 -2.74948 D44 1.53649 0.00000 0.00000 -0.00003 -0.00003 1.53646 D45 -2.78381 -0.00001 0.00000 -0.00002 -0.00002 -2.78382 D46 0.60032 0.00000 0.00000 0.00039 0.00039 0.60071 D47 -0.09742 0.00000 0.00000 0.00018 0.00018 -0.09724 D48 -2.99647 0.00001 0.00000 0.00058 0.00058 -2.99589 D49 -1.39433 -0.00001 0.00000 -0.00177 -0.00177 -1.39610 D50 0.79705 0.00001 0.00000 -0.00189 -0.00189 0.79515 D51 2.81678 0.00000 0.00000 -0.00180 -0.00180 2.81498 D52 1.27071 0.00001 0.00000 -0.00257 -0.00257 1.26814 D53 -0.08370 0.00003 0.00000 0.00208 0.00208 -0.08162 D54 1.78526 0.00000 0.00000 0.00201 0.00201 1.78726 D55 2.23984 0.00002 0.00000 0.00092 0.00092 2.24077 D56 -0.32043 0.00000 0.00000 0.00037 0.00037 -0.32006 D57 -1.56201 0.00001 0.00000 -0.00014 -0.00015 -1.56216 D58 1.76678 -0.00001 0.00000 -0.00185 -0.00185 1.76494 D59 -2.00980 0.00003 0.00000 0.00081 0.00081 -2.00899 D60 0.00250 -0.00001 0.00000 -0.00313 -0.00313 -0.00063 D61 2.50910 0.00003 0.00000 -0.00047 -0.00047 2.50863 D62 -2.50642 -0.00001 0.00000 -0.00213 -0.00213 -2.50855 D63 0.00018 0.00003 0.00000 0.00053 0.00053 0.00071 D64 1.90581 0.00002 0.00000 0.00322 0.00322 1.90903 D65 -2.70118 0.00000 0.00000 0.00383 0.00383 -2.69735 D66 -0.10289 0.00000 0.00000 0.00275 0.00275 -0.10014 D67 1.60973 -0.00003 0.00000 -0.00226 -0.00226 1.60747 D68 0.10260 -0.00004 0.00000 -0.00358 -0.00358 0.09901 D69 -2.07742 0.00001 0.00000 0.00012 0.00012 -2.07730 D70 2.69864 0.00000 0.00000 -0.00120 -0.00120 2.69744 D71 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00007 D72 2.90013 0.00000 0.00000 -0.00010 -0.00010 2.90002 D73 -2.90047 0.00001 0.00000 0.00048 0.00048 -2.89999 D74 -0.00020 0.00001 0.00000 0.00030 0.00030 0.00010 D75 -1.65561 0.00002 0.00000 0.00376 0.00376 -1.65185 D76 2.54534 0.00000 0.00000 0.00352 0.00352 2.54886 D77 0.43018 0.00000 0.00000 0.00355 0.00355 0.43372 D78 -0.16446 0.00003 0.00000 0.00524 0.00524 -0.15921 D79 -2.24670 0.00001 0.00000 0.00501 0.00501 -2.24169 D80 1.92133 0.00002 0.00000 0.00503 0.00503 1.92636 D81 0.16454 -0.00001 0.00000 -0.00490 -0.00490 0.15964 D82 2.24662 0.00000 0.00000 -0.00449 -0.00449 2.24213 D83 -1.92151 0.00001 0.00000 -0.00460 -0.00460 -1.92611 D84 -1.57726 -0.00003 0.00000 0.00071 0.00071 -1.57655 D85 0.48146 -0.00003 0.00000 0.00080 0.00080 0.48226 D86 2.59372 -0.00002 0.00000 0.00063 0.00063 2.59435 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008622 0.001800 NO RMS Displacement 0.001399 0.001200 NO Predicted change in Energy=-7.307407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667615 -0.340232 1.629922 2 6 0 1.008257 -1.376848 0.578719 3 6 0 1.357455 1.179935 -0.309310 4 6 0 0.867050 1.119540 1.122906 5 1 0 -0.353345 -0.507058 1.990503 6 1 0 1.320649 -0.515954 2.496077 7 1 0 -0.050492 1.710223 1.220020 8 1 0 1.612916 1.623878 1.752891 9 6 0 -0.829079 -0.867194 -0.735706 10 1 0 -0.651106 -1.776256 -1.285591 11 6 0 -0.651786 0.434406 -1.187573 12 1 0 -0.307363 0.744151 -2.160175 13 1 0 1.392001 2.174295 -0.752193 14 1 0 0.766366 -2.406350 0.838945 15 6 0 2.190976 0.188861 -0.804883 16 1 0 2.804930 0.376707 -1.683611 17 6 0 2.010792 -1.130134 -0.346788 18 1 0 2.486466 -1.955043 -0.873717 19 8 0 -1.652150 1.241134 -0.650195 20 8 0 -1.945655 -0.910246 0.095837 21 6 0 -2.389165 0.433180 0.262513 22 1 0 -3.461553 0.501252 0.036898 23 1 0 -2.199073 0.764312 1.292725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515135 0.000000 3 C 2.558791 2.729043 0.000000 4 C 1.558132 2.558912 1.515054 0.000000 5 H 1.095541 2.145606 3.325947 2.210862 0.000000 6 H 1.098888 2.124850 3.278352 2.183160 1.748697 7 H 2.210897 3.325992 2.145314 1.095546 2.366791 8 H 2.183219 3.278513 2.124857 1.098887 2.909215 9 C 2.848504 2.315872 3.025472 3.205995 2.790741 10 H 3.507335 2.527581 3.704930 4.060947 3.525948 11 C 3.206113 3.025917 2.316076 2.848611 3.328001 12 H 4.060948 3.705541 2.527296 3.506962 4.335408 13 H 3.538651 3.811719 1.089077 2.214515 4.214056 14 H 2.214551 1.089084 3.811734 3.538738 2.487397 15 C 2.920418 2.400963 1.386571 2.517005 3.843443 16 H 4.007695 3.379516 2.151526 3.490518 4.924922 17 C 2.517032 1.386545 2.400974 2.920476 3.382351 18 H 3.490564 2.151507 3.379543 4.007751 4.285434 19 O 3.616761 3.929608 3.029466 3.083025 3.422916 20 O 3.083425 3.029272 3.929826 3.617486 2.507542 21 C 3.436841 3.862469 3.862873 3.437194 2.830999 22 H 4.505092 4.878528 4.878864 4.505386 3.807127 23 H 3.090569 3.921904 3.922773 3.091300 2.347336 6 7 8 9 10 6 H 0.000000 7 H 2.909332 0.000000 8 H 2.283994 1.748809 0.000000 9 C 3.897322 3.327783 4.285078 0.000000 10 H 4.447155 4.335246 5.091078 1.077238 0.000000 11 C 4.285202 2.790299 3.897441 1.389165 2.212834 12 H 5.091067 3.524911 4.446737 2.213082 2.689890 13 H 4.218268 2.487122 2.574336 3.766181 4.479470 14 H 2.574279 4.214101 4.218374 2.719186 2.630570 15 C 3.485767 3.382152 2.989253 3.200120 3.488581 16 H 4.524348 4.285182 3.845241 3.956241 4.091193 17 C 2.989213 3.843359 3.485907 2.878413 2.895604 18 H 3.845207 4.924842 4.524471 3.492178 3.169537 19 O 4.671607 2.506603 4.072096 2.264906 3.241983 20 O 4.072512 3.423782 4.672369 1.392860 2.081867 21 C 4.433101 2.831439 4.433468 2.263025 3.209218 22 H 5.472817 3.807457 5.473131 3.065857 3.851575 23 H 3.933901 2.348709 3.934700 2.941636 3.936800 11 12 13 14 15 11 C 0.000000 12 H 1.077275 0.000000 13 H 2.719160 2.629745 0.000000 14 H 3.766673 4.480320 4.889319 0.000000 15 C 2.878895 2.896007 2.140814 3.386267 0.000000 16 H 3.492602 3.169936 2.468853 4.273692 1.088297 17 C 3.200629 3.489292 3.386223 2.140861 1.407859 18 H 3.956842 4.092200 4.273646 2.468934 2.165266 19 O 1.392951 2.082182 3.185599 4.622866 3.987583 20 O 2.264802 3.242008 4.623147 3.185215 4.373905 21 C 2.263016 3.209365 4.284661 4.283991 4.709216 22 H 3.065712 3.851629 5.194105 5.193527 5.723397 23 H 2.941906 3.937193 4.366411 4.364955 4.899350 16 17 18 19 20 16 H 0.000000 17 C 2.165254 0.000000 18 H 2.488857 1.088299 0.000000 19 O 4.656259 4.374027 5.233894 0.000000 20 O 5.233617 3.987197 4.655677 2.295897 0.000000 21 C 5.547001 4.709015 5.546748 1.424436 1.424526 22 H 6.499575 5.723216 6.499349 2.072068 2.072136 23 H 5.835140 4.898968 5.834607 2.073987 2.073862 21 22 23 21 C 0.000000 22 H 1.097977 0.000000 23 H 1.098689 1.800044 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791904 0.778296 1.417124 2 6 0 -1.193936 1.364561 0.079103 3 6 0 -1.194265 -1.364482 0.077714 4 6 0 -0.792155 -0.779835 1.416327 5 1 0 0.181713 1.182294 1.715561 6 1 0 -1.506699 1.140916 2.168876 7 1 0 0.181425 -1.184496 1.714008 8 1 0 -1.506990 -1.143077 2.167739 9 6 0 0.758445 0.694761 -0.971058 10 1 0 0.505588 1.345185 -1.791700 11 6 0 0.758738 -0.694404 -0.971563 12 1 0 0.505703 -1.344705 -1.792297 13 1 0 -1.088715 -2.444577 -0.013625 14 1 0 -1.088112 2.444742 -0.010972 15 6 0 -2.109729 -0.703359 -0.726910 16 1 0 -2.649335 -1.243385 -1.502529 17 6 0 -2.109519 0.704500 -0.726214 18 1 0 -2.649036 1.245471 -1.501240 19 8 0 1.815915 -1.147872 -0.186034 20 8 0 1.815935 1.148025 -0.185994 21 6 0 2.403429 0.000005 0.419131 22 1 0 3.487030 -0.000007 0.242039 23 1 0 2.197996 0.000157 1.498444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098847 1.0128165 0.9487817 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 650.5396268181 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001095 -0.000009 -0.000269 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668872 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 0.000001520 -0.000014245 0.000002499 2 6 0.000040960 -0.000016121 0.000010245 3 6 0.000115300 0.000009568 -0.000036269 4 6 -0.000040037 0.000008354 -0.000020734 5 1 0.000004707 -0.000019016 0.000006764 6 1 0.000007327 -0.000001116 -0.000004963 7 1 0.000011971 0.000013595 0.000028405 8 1 0.000001563 -0.000003235 -0.000005279 9 6 -0.000058114 0.000059172 -0.000082238 10 1 0.000003287 -0.000004139 -0.000016546 11 6 -0.000004707 -0.000031025 0.000055829 12 1 -0.000038659 -0.000015764 0.000013455 13 1 0.000012750 0.000001222 0.000011763 14 1 0.000011739 0.000007295 -0.000001091 15 6 -0.000035613 0.000010465 0.000029309 16 1 -0.000002693 0.000000437 -0.000002154 17 6 0.000000976 0.000022806 0.000035311 18 1 -0.000003680 0.000000117 -0.000001287 19 8 0.000018563 -0.000035614 -0.000026223 20 8 -0.000038216 0.000049978 0.000037739 21 6 -0.000017311 -0.000053851 -0.000009134 22 1 0.000002105 -0.000005907 -0.000004408 23 1 0.000006263 0.000017025 -0.000020994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115300 RMS 0.000028750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071953 RMS 0.000016283 Search for a saddle point. Step number 19 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 6 7 8 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03020 0.00037 0.00135 0.00317 0.00406 Eigenvalues --- 0.00708 0.00855 0.01058 0.01142 0.01471 Eigenvalues --- 0.01566 0.01847 0.02015 0.02089 0.02281 Eigenvalues --- 0.02547 0.02958 0.03357 0.03471 0.03933 Eigenvalues --- 0.04460 0.04747 0.05031 0.05925 0.06075 Eigenvalues --- 0.06335 0.06354 0.06550 0.07451 0.07873 Eigenvalues --- 0.08122 0.10426 0.10574 0.11240 0.12172 Eigenvalues --- 0.12569 0.14882 0.15198 0.17386 0.18484 Eigenvalues --- 0.20330 0.22308 0.23823 0.25460 0.26982 Eigenvalues --- 0.28076 0.28622 0.29097 0.30096 0.30800 Eigenvalues --- 0.31210 0.31577 0.32606 0.33191 0.34550 Eigenvalues --- 0.34772 0.35264 0.35921 0.36261 0.41275 Eigenvalues --- 0.46041 0.52448 0.53615 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D65 D69 1 0.47983 0.26123 -0.22162 -0.20228 0.19360 D42 A31 D44 D43 D46 1 0.18031 0.17446 0.17294 0.16858 -0.16456 RFO step: Lambda0=1.808822632D-07 Lambda=-1.13422886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269754 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86319 -0.00001 0.00000 -0.00008 -0.00008 2.86311 R2 2.94444 0.00003 0.00000 0.00029 0.00029 2.94473 R3 2.07027 0.00001 0.00000 0.00000 0.00000 2.07027 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37636 0.00005 0.00000 -0.00140 -0.00140 4.37496 R6 4.77644 0.00003 0.00000 0.00089 0.00089 4.77733 R7 2.05807 -0.00001 0.00000 -0.00008 -0.00008 2.05799 R8 2.62019 -0.00001 0.00000 0.00018 0.00018 2.62037 R9 2.86304 0.00002 0.00000 0.00033 0.00033 2.86336 R10 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R11 2.62024 -0.00005 0.00000 0.00017 0.00017 2.62041 R12 2.07028 0.00002 0.00000 -0.00003 -0.00004 2.07025 R13 2.07660 0.00000 0.00000 -0.00002 -0.00002 2.07658 R14 4.43582 0.00001 0.00000 0.02799 0.02799 4.46381 R15 4.73679 0.00004 0.00000 -0.00400 -0.00401 4.73279 R16 2.03568 0.00000 0.00000 0.00016 0.00016 2.03584 R17 2.62514 -0.00007 0.00000 0.00010 0.00010 2.62524 R18 2.63212 0.00003 0.00000 0.00031 0.00031 2.63244 R19 4.97106 0.00001 0.00000 0.00082 0.00082 4.97187 R20 2.03576 -0.00003 0.00000 -0.00002 -0.00002 2.03574 R21 2.63230 -0.00005 0.00000 -0.00045 -0.00045 2.63185 R22 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R23 2.66047 0.00000 0.00000 -0.00037 -0.00037 2.66010 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R25 2.69179 0.00000 0.00000 0.00007 0.00007 2.69187 R26 2.69196 -0.00005 0.00000 -0.00054 -0.00054 2.69143 R27 2.07488 0.00000 0.00000 0.00026 0.00026 2.07514 R28 2.07622 -0.00001 0.00000 -0.00009 -0.00009 2.07613 A1 1.96757 -0.00001 0.00000 0.00013 0.00013 1.96770 A2 1.91101 0.00000 0.00000 -0.00033 -0.00034 1.91068 A3 1.87953 0.00000 0.00000 -0.00024 -0.00024 1.87928 A4 1.94878 0.00001 0.00000 0.00043 0.00043 1.94921 A5 1.90735 -0.00001 0.00000 -0.00026 -0.00027 1.90708 A6 1.84423 0.00000 0.00000 0.00027 0.00027 1.84449 A7 1.63569 -0.00001 0.00000 -0.00010 -0.00010 1.63558 A8 2.06264 -0.00001 0.00000 -0.00031 -0.00031 2.06233 A9 2.01643 0.00001 0.00000 0.00003 0.00003 2.01646 A10 2.09894 -0.00002 0.00000 -0.00048 -0.00048 2.09845 A11 1.73902 -0.00001 0.00000 0.00054 0.00054 1.73956 A12 1.72706 0.00003 0.00000 0.00107 0.00108 1.72814 A13 1.58126 0.00003 0.00000 0.00173 0.00174 1.58300 A14 2.08092 0.00000 0.00000 -0.00022 -0.00022 2.08070 A15 2.01649 0.00000 0.00000 -0.00029 -0.00029 2.01621 A16 2.09897 -0.00001 0.00000 -0.00006 -0.00006 2.09891 A17 2.08081 0.00001 0.00000 -0.00009 -0.00009 2.08072 A18 1.96751 0.00001 0.00000 -0.00001 -0.00001 1.96750 A19 1.94882 -0.00002 0.00000 0.00068 0.00068 1.94950 A20 1.90743 0.00000 0.00000 -0.00039 -0.00038 1.90704 A21 1.91070 0.00003 0.00000 0.00010 0.00010 1.91080 A22 1.87963 -0.00003 0.00000 -0.00013 -0.00013 1.87950 A23 1.84439 0.00001 0.00000 -0.00031 -0.00031 1.84408 A24 2.15611 0.00001 0.00000 -0.00165 -0.00165 2.15446 A25 1.94778 0.00001 0.00000 0.00033 0.00033 1.94810 A26 1.86457 0.00001 0.00000 -0.00103 -0.00104 1.86353 A27 1.86539 0.00000 0.00000 0.00027 0.00027 1.86567 A28 2.21876 -0.00001 0.00000 -0.00038 -0.00038 2.21838 A29 1.99446 0.00002 0.00000 0.00020 0.00020 1.99466 A30 1.90230 -0.00001 0.00000 -0.00002 -0.00002 1.90228 A31 1.44939 0.00001 0.00000 -0.00061 -0.00061 1.44878 A32 2.21916 -0.00002 0.00000 -0.00170 -0.00170 2.21746 A33 1.90234 0.00002 0.00000 -0.00005 -0.00006 1.90228 A34 1.99477 -0.00001 0.00000 -0.00044 -0.00044 1.99433 A35 2.09941 -0.00001 0.00000 -0.00018 -0.00018 2.09923 A36 2.06737 0.00000 0.00000 0.00036 0.00036 2.06773 A37 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A38 2.06739 0.00003 0.00000 0.00004 0.00004 2.06743 A39 2.09942 -0.00001 0.00000 0.00001 0.00001 2.09943 A40 2.09054 -0.00001 0.00000 0.00004 0.00004 2.09057 A41 1.50809 0.00000 0.00000 0.00013 0.00013 1.50822 A42 1.52947 0.00002 0.00000 0.00247 0.00247 1.53194 A43 1.86531 -0.00001 0.00000 0.00072 0.00072 1.86603 A44 1.86532 -0.00001 0.00000 0.00066 0.00064 1.86597 A45 1.87429 0.00000 0.00000 0.00016 0.00014 1.87443 A46 1.91614 0.00001 0.00000 -0.00003 -0.00003 1.91611 A47 1.91808 -0.00001 0.00000 -0.00050 -0.00049 1.91759 A48 1.91613 0.00000 0.00000 0.00009 0.00009 1.91622 A49 1.91779 0.00000 0.00000 0.00046 0.00046 1.91825 A50 1.92088 0.00001 0.00000 -0.00016 -0.00016 1.92072 A51 1.82507 0.00000 0.00000 -0.00701 -0.00701 1.81806 D1 -1.22220 -0.00002 0.00000 0.00074 0.00074 -1.22146 D2 -1.33436 -0.00001 0.00000 0.00005 0.00005 -1.33431 D3 -3.01173 -0.00001 0.00000 0.00019 0.00019 -3.01154 D4 0.56885 0.00001 0.00000 0.00184 0.00184 0.57069 D5 0.95848 -0.00001 0.00000 0.00114 0.00114 0.95962 D6 0.84633 0.00000 0.00000 0.00045 0.00045 0.84678 D7 -0.83104 0.00000 0.00000 0.00059 0.00059 -0.83046 D8 2.74953 0.00002 0.00000 0.00225 0.00224 2.75178 D9 2.95564 -0.00001 0.00000 0.00115 0.00115 2.95680 D10 2.84349 0.00000 0.00000 0.00047 0.00047 2.84396 D11 1.16612 0.00000 0.00000 0.00060 0.00060 1.16672 D12 -1.53649 0.00001 0.00000 0.00226 0.00226 -1.53423 D13 0.00007 -0.00003 0.00000 -0.00239 -0.00239 -0.00232 D14 2.15959 0.00001 0.00000 -0.00174 -0.00174 2.15785 D15 -2.08941 0.00000 0.00000 -0.00195 -0.00196 -2.09137 D16 -2.15987 -0.00003 0.00000 -0.00238 -0.00238 -2.16224 D17 -0.00035 0.00000 0.00000 -0.00173 -0.00173 -0.00208 D18 2.03383 0.00000 0.00000 -0.00194 -0.00194 2.03189 D19 2.08941 -0.00003 0.00000 -0.00279 -0.00279 2.08662 D20 -2.03426 0.00000 0.00000 -0.00214 -0.00214 -2.03640 D21 -0.00007 0.00000 0.00000 -0.00236 -0.00236 -0.00243 D22 -1.77164 0.00000 0.00000 0.00063 0.00064 -1.77100 D23 0.41990 0.00000 0.00000 0.00086 0.00087 0.42077 D24 2.49179 0.00000 0.00000 0.00094 0.00094 2.49273 D25 1.13240 -0.00001 0.00000 0.00172 0.00172 1.13412 D26 -0.90196 0.00000 0.00000 0.00212 0.00212 -0.89984 D27 -3.11417 0.00000 0.00000 0.00181 0.00181 -3.11236 D28 1.13467 0.00000 0.00000 0.00221 0.00221 1.13687 D29 -0.98696 0.00001 0.00000 0.00206 0.00206 -0.98490 D30 -3.02131 0.00001 0.00000 0.00245 0.00246 -3.01886 D31 -0.60052 0.00000 0.00000 -0.00047 -0.00047 -0.60098 D32 2.78385 0.00000 0.00000 -0.00089 -0.00089 2.78296 D33 1.13900 0.00001 0.00000 -0.00005 -0.00005 1.13895 D34 -1.75982 0.00000 0.00000 -0.00047 -0.00047 -1.76030 D35 1.55610 0.00000 0.00000 0.00019 0.00019 1.55629 D36 -1.34272 0.00000 0.00000 -0.00023 -0.00023 -1.34295 D37 2.99607 0.00001 0.00000 0.00120 0.00120 2.99727 D38 0.09725 0.00001 0.00000 0.00077 0.00077 0.09802 D39 3.01161 0.00001 0.00000 0.00303 0.00303 3.01464 D40 0.83115 0.00001 0.00000 0.00207 0.00207 0.83322 D41 -1.16610 0.00000 0.00000 0.00245 0.00245 -1.16365 D42 -0.56902 0.00002 0.00000 0.00197 0.00197 -0.56704 D43 -2.74948 0.00002 0.00000 0.00101 0.00101 -2.74846 D44 1.53646 0.00001 0.00000 0.00140 0.00140 1.53785 D45 -2.78382 -0.00001 0.00000 0.00030 0.00030 -2.78352 D46 0.60071 -0.00001 0.00000 -0.00049 -0.00049 0.60022 D47 -0.09724 0.00000 0.00000 -0.00084 -0.00084 -0.09808 D48 -2.99589 0.00000 0.00000 -0.00163 -0.00163 -2.99753 D49 -1.39610 0.00002 0.00000 -0.00111 -0.00111 -1.39721 D50 0.79515 0.00004 0.00000 -0.00056 -0.00056 0.79460 D51 2.81498 0.00003 0.00000 -0.00083 -0.00083 2.81415 D52 1.26814 0.00002 0.00000 -0.00273 -0.00272 1.26541 D53 -0.08162 0.00001 0.00000 0.00208 0.00208 -0.07954 D54 1.78726 0.00000 0.00000 0.00260 0.00259 1.78986 D55 2.24077 0.00000 0.00000 -0.00104 -0.00104 2.23972 D56 -0.32006 0.00000 0.00000 0.00052 0.00052 -0.31954 D57 -1.56216 0.00000 0.00000 -0.00136 -0.00137 -1.56353 D58 1.76494 0.00001 0.00000 0.00184 0.00184 1.76678 D59 -2.00899 0.00000 0.00000 -0.00190 -0.00190 -2.01088 D60 -0.00063 0.00002 0.00000 0.00137 0.00137 0.00074 D61 2.50863 0.00001 0.00000 -0.00237 -0.00236 2.50627 D62 -2.50855 0.00001 0.00000 0.00161 0.00161 -2.50694 D63 0.00071 0.00000 0.00000 -0.00213 -0.00213 -0.00142 D64 1.90903 0.00001 0.00000 0.00535 0.00535 1.91438 D65 -2.69735 0.00000 0.00000 0.00685 0.00685 -2.69050 D66 -0.10014 0.00000 0.00000 0.00643 0.00643 -0.09371 D67 1.60747 0.00001 0.00000 -0.00050 -0.00050 1.60697 D68 0.09901 0.00000 0.00000 -0.00307 -0.00307 0.09594 D69 -2.07730 0.00000 0.00000 -0.00424 -0.00424 -2.08154 D70 2.69744 -0.00002 0.00000 -0.00681 -0.00681 2.69063 D71 -0.00007 -0.00001 0.00000 -0.00025 -0.00025 -0.00031 D72 2.90002 0.00000 0.00000 0.00017 0.00017 2.90020 D73 -2.89999 -0.00001 0.00000 -0.00101 -0.00101 -2.90100 D74 0.00010 0.00000 0.00000 -0.00059 -0.00059 -0.00049 D75 -1.65185 0.00000 0.00000 0.00612 0.00612 -1.64572 D76 2.54886 0.00000 0.00000 0.00595 0.00595 2.55481 D77 0.43372 0.00000 0.00000 0.00648 0.00648 0.44021 D78 -0.15921 0.00000 0.00000 0.00697 0.00697 -0.15224 D79 -2.24169 0.00000 0.00000 0.00680 0.00680 -2.23489 D80 1.92636 0.00000 0.00000 0.00733 0.00733 1.93369 D81 0.15964 -0.00001 0.00000 -0.00827 -0.00827 0.15138 D82 2.24213 0.00000 0.00000 -0.00817 -0.00817 2.23396 D83 -1.92611 0.00001 0.00000 -0.00802 -0.00802 -1.93413 D84 -1.57655 0.00000 0.00000 0.00156 0.00155 -1.57499 D85 0.48226 0.00000 0.00000 0.00172 0.00171 0.48397 D86 2.59435 0.00000 0.00000 0.00202 0.00201 2.59636 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.017792 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-4.768890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669760 -0.341312 1.629966 2 6 0 1.009049 -1.377330 0.577802 3 6 0 1.357918 1.180302 -0.309075 4 6 0 0.867147 1.118972 1.123158 5 1 0 -0.350262 -0.509497 1.992559 6 1 0 1.325021 -0.516790 2.494488 7 1 0 -0.050766 1.709021 1.220414 8 1 0 1.612435 1.623856 1.753371 9 6 0 -0.829766 -0.867367 -0.733126 10 1 0 -0.654422 -1.776755 -1.283483 11 6 0 -0.650973 0.433831 -1.185719 12 1 0 -0.308884 0.740942 -2.159968 13 1 0 1.393770 2.175215 -0.750574 14 1 0 0.768235 -2.407029 0.838067 15 6 0 2.191242 0.189214 -0.805205 16 1 0 2.805612 0.377748 -1.683506 17 6 0 2.011260 -1.129913 -0.348011 18 1 0 2.487011 -1.954450 -0.875446 19 8 0 -1.650462 1.241730 -0.649091 20 8 0 -1.945086 -0.908180 0.100490 21 6 0 -2.391704 0.434661 0.261033 22 1 0 -3.462944 0.500503 0.028725 23 1 0 -2.208488 0.769187 1.291344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515091 0.000000 3 C 2.559053 2.729422 0.000000 4 C 1.558283 2.559116 1.515226 0.000000 5 H 1.095538 2.145320 3.327284 2.211301 0.000000 6 H 1.098889 2.124630 3.277372 2.183097 1.748873 7 H 2.211506 3.325917 2.145524 1.095528 2.368064 8 H 2.183060 3.279201 2.124901 1.098877 2.908708 9 C 2.847722 2.315132 3.026339 3.204817 2.790584 10 H 3.507440 2.528053 3.707178 4.061075 3.525749 11 C 3.205193 3.024232 2.315462 2.846931 3.328926 12 H 4.061110 3.703971 2.529243 3.507830 4.336910 13 H 3.538937 3.812239 1.089063 2.214465 4.215935 14 H 2.214495 1.089041 3.812166 3.538891 2.486869 15 C 2.920004 2.400905 1.386661 2.517193 3.843816 16 H 4.007245 3.379564 2.151504 3.490619 4.925464 17 C 2.516726 1.386640 2.401138 2.920757 3.382303 18 H 3.490230 2.151597 3.379689 4.008030 4.285261 19 O 3.617120 3.929089 3.028156 3.081281 3.425731 20 O 3.081891 3.029000 3.929292 3.614394 2.506459 21 C 3.442191 3.866365 3.865316 3.439717 2.838504 22 H 4.511304 4.881235 4.880260 4.508877 3.816482 23 H 3.103576 3.933093 3.930599 3.100027 2.362147 6 7 8 9 10 6 H 0.000000 7 H 2.910376 0.000000 8 H 2.283468 1.748581 0.000000 9 C 3.896601 3.325799 4.284065 0.000000 10 H 4.447332 4.334112 5.091687 1.077322 0.000000 11 C 4.283941 2.788518 3.895821 1.389217 2.212750 12 H 5.090726 3.525731 4.448059 2.212205 2.688200 13 H 4.216876 2.487733 2.573238 3.768517 4.482984 14 H 2.574247 4.214122 4.218826 2.718973 2.631002 15 C 3.483784 3.382240 2.989905 3.201257 3.491644 16 H 4.521944 4.285316 3.845593 3.958473 4.095575 17 C 2.987749 3.843365 3.486849 2.879005 2.898167 18 H 3.843637 4.924832 4.525466 3.493281 3.172802 19 O 4.672042 2.504483 4.069932 2.264707 3.241265 20 O 4.071610 3.419417 4.668959 1.393026 2.082214 21 C 4.439327 2.832736 4.435583 2.263467 3.208433 22 H 5.480828 3.810983 5.476842 3.063513 3.846503 23 H 3.948034 2.354587 3.942510 2.945787 3.940390 11 12 13 14 15 11 C 0.000000 12 H 1.077266 0.000000 13 H 2.720798 2.634874 0.000000 14 H 3.765680 4.478629 4.889994 0.000000 15 C 2.877987 2.896621 2.140828 3.386115 0.000000 16 H 3.492695 3.171594 2.468713 4.273667 1.088306 17 C 3.199146 3.488030 3.386329 2.140776 1.407663 18 H 3.955642 4.090497 4.273746 2.468836 2.165112 19 O 1.392712 2.081674 3.185756 4.623330 3.986332 20 O 2.264962 3.241362 4.623807 3.186326 4.374215 21 C 2.263457 3.208301 4.287505 4.288751 4.711741 22 H 3.063739 3.846593 5.196117 5.197273 5.723823 23 H 2.945192 3.939650 4.372940 4.376607 4.908106 16 17 18 19 20 16 H 0.000000 17 C 2.165083 0.000000 18 H 2.488698 1.088296 0.000000 19 O 4.655435 4.373048 5.233115 0.000000 20 O 5.235015 3.987855 4.657319 2.295820 0.000000 21 C 5.549466 4.712210 5.549892 1.424475 1.424242 22 H 6.499353 5.724254 6.499714 2.072183 2.072059 23 H 5.843300 4.909209 5.844732 2.073639 2.073903 21 22 23 21 C 0.000000 22 H 1.098115 0.000000 23 H 1.098642 1.800016 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793133 0.780034 1.416084 2 6 0 -1.194650 1.364477 0.077162 3 6 0 -1.194061 -1.364944 0.079268 4 6 0 -0.790987 -0.778247 1.416888 5 1 0 0.179390 1.186270 1.715044 6 1 0 -1.509628 1.142049 2.166508 7 1 0 0.183145 -1.181791 1.714209 8 1 0 -1.504659 -1.141412 2.169428 9 6 0 0.758532 0.695295 -0.970268 10 1 0 0.507629 1.345517 -1.791779 11 6 0 0.757612 -0.693922 -0.970526 12 1 0 0.506295 -1.342682 -1.792994 13 1 0 -1.089652 -2.445324 -0.009824 14 1 0 -1.090194 2.444669 -0.013859 15 6 0 -2.109933 -0.704776 -0.725831 16 1 0 -2.650265 -1.246074 -1.500070 17 6 0 -2.110177 0.702887 -0.727126 18 1 0 -2.650290 1.242623 -1.502595 19 8 0 1.814677 -1.148018 -0.185633 20 8 0 1.815322 1.147801 -0.183530 21 6 0 2.406765 -0.000680 0.416178 22 1 0 3.489213 -0.000848 0.231347 23 1 0 2.209212 -0.001997 1.496912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9106920 1.0126319 0.9483848 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 650.5236186081 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000330 -0.000119 -0.000074 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488667687 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 -0.000022997 0.000033232 0.000019409 2 6 -0.000022419 0.000056773 -0.000020570 3 6 -0.000095195 -0.000120461 0.000090927 4 6 0.000094349 -0.000027647 -0.000008001 5 1 -0.000025016 0.000065443 0.000007247 6 1 -0.000019817 -0.000008101 0.000009991 7 1 -0.000037012 -0.000037528 0.000009511 8 1 0.000007444 0.000008597 0.000001951 9 6 0.000073031 -0.000059682 0.000128356 10 1 0.000009421 0.000008422 0.000024822 11 6 -0.000063336 0.000010386 -0.000177734 12 1 0.000082616 0.000034897 -0.000011304 13 1 -0.000056753 -0.000011176 -0.000049327 14 1 -0.000021192 -0.000016344 0.000001789 15 6 0.000052021 0.000004613 -0.000005847 16 1 -0.000004018 -0.000000551 -0.000001775 17 6 0.000007778 -0.000006718 -0.000045077 18 1 -0.000000434 0.000001518 -0.000004013 19 8 -0.000078449 0.000117525 0.000060608 20 8 0.000088513 -0.000114086 -0.000056322 21 6 0.000011892 0.000109334 0.000009503 22 1 -0.000005091 0.000007543 0.000005583 23 1 0.000024662 -0.000055987 0.000010273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177734 RMS 0.000054043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120469 RMS 0.000028854 Search for a saddle point. Step number 20 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 6 7 8 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03145 0.00004 0.00151 0.00302 0.00411 Eigenvalues --- 0.00707 0.00843 0.01056 0.01154 0.01480 Eigenvalues --- 0.01598 0.01854 0.02045 0.02093 0.02288 Eigenvalues --- 0.02567 0.02961 0.03360 0.03477 0.03935 Eigenvalues --- 0.04454 0.04756 0.05031 0.05923 0.06077 Eigenvalues --- 0.06337 0.06364 0.06548 0.07449 0.07856 Eigenvalues --- 0.08102 0.10423 0.10584 0.11246 0.12172 Eigenvalues --- 0.12572 0.14893 0.15190 0.17394 0.18480 Eigenvalues --- 0.20334 0.22317 0.23829 0.25459 0.26982 Eigenvalues --- 0.28094 0.28626 0.29102 0.30096 0.30801 Eigenvalues --- 0.31208 0.31583 0.32632 0.33192 0.34555 Eigenvalues --- 0.34770 0.35264 0.35921 0.36262 0.41270 Eigenvalues --- 0.46049 0.52441 0.53611 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D65 D69 1 0.47983 0.25285 -0.22165 -0.20598 0.19519 D42 A31 D44 D70 D46 1 0.18212 0.17310 0.17176 0.16864 -0.16796 RFO step: Lambda0=1.501579335D-07 Lambda=-2.89975239D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510941 RMS(Int)= 0.00003040 Iteration 2 RMS(Cart)= 0.00003046 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86311 0.00003 0.00000 0.00014 0.00013 2.86323 R2 2.94473 -0.00007 0.00000 -0.00007 -0.00007 2.94466 R3 2.07027 -0.00001 0.00000 0.00002 -0.00001 2.07026 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37496 -0.00002 0.00000 -0.00084 -0.00084 4.37412 R6 4.77733 -0.00003 0.00000 -0.00088 -0.00088 4.77644 R7 2.05799 0.00001 0.00000 0.00001 0.00001 2.05800 R8 2.62037 0.00001 0.00000 -0.00004 -0.00003 2.62034 R9 2.86336 -0.00005 0.00000 -0.00004 -0.00004 2.86332 R10 2.05803 0.00001 0.00000 -0.00006 -0.00006 2.05798 R11 2.62041 0.00001 0.00000 -0.00010 -0.00010 2.62031 R12 2.07025 0.00001 0.00000 0.00005 0.00005 2.07030 R13 2.07658 0.00001 0.00000 0.00006 0.00006 2.07663 R14 4.46381 -0.00004 0.00000 -0.05343 -0.05343 4.41038 R15 4.73279 -0.00003 0.00000 0.01862 0.01862 4.75140 R16 2.03584 -0.00001 0.00000 -0.00006 -0.00006 2.03579 R17 2.62524 0.00012 0.00000 0.00009 0.00009 2.62533 R18 2.63244 -0.00006 0.00000 -0.00005 -0.00003 2.63241 R19 4.97187 0.00000 0.00000 0.00015 0.00015 4.97202 R20 2.03574 0.00005 0.00000 -0.00008 -0.00008 2.03566 R21 2.63185 0.00011 0.00000 -0.00002 -0.00002 2.63182 R22 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R23 2.66010 -0.00006 0.00000 0.00039 0.00039 2.66049 R24 2.05658 0.00000 0.00000 -0.00001 -0.00001 2.05657 R25 2.69187 -0.00001 0.00000 -0.00024 -0.00024 2.69163 R26 2.69143 0.00010 0.00000 0.00025 0.00025 2.69168 R27 2.07514 0.00000 0.00000 -0.00059 -0.00059 2.07455 R28 2.07613 0.00001 0.00000 0.00029 0.00031 2.07644 A1 1.96770 -0.00002 0.00000 0.00027 0.00028 1.96798 A2 1.91068 0.00002 0.00000 -0.00027 -0.00029 1.91039 A3 1.87928 0.00000 0.00000 0.00029 0.00029 1.87958 A4 1.94921 -0.00001 0.00000 0.00018 0.00018 1.94939 A5 1.90708 0.00002 0.00000 -0.00019 -0.00020 1.90688 A6 1.84449 0.00000 0.00000 -0.00031 -0.00031 1.84419 A7 1.63558 0.00001 0.00000 0.00044 0.00043 1.63601 A8 2.06233 0.00001 0.00000 0.00077 0.00076 2.06309 A9 2.01646 -0.00002 0.00000 -0.00031 -0.00030 2.01615 A10 2.09845 0.00004 0.00000 0.00037 0.00036 2.09881 A11 1.73956 0.00001 0.00000 -0.00033 -0.00033 1.73923 A12 1.72814 -0.00003 0.00000 -0.00041 -0.00041 1.72773 A13 1.58300 -0.00004 0.00000 -0.00150 -0.00149 1.58151 A14 2.08070 -0.00002 0.00000 0.00008 0.00008 2.08078 A15 2.01621 -0.00001 0.00000 0.00015 0.00015 2.01635 A16 2.09891 0.00006 0.00000 -0.00051 -0.00051 2.09840 A17 2.08072 -0.00004 0.00000 0.00020 0.00020 2.08093 A18 1.96750 -0.00003 0.00000 0.00009 0.00008 1.96758 A19 1.94950 0.00001 0.00000 0.00038 0.00038 1.94988 A20 1.90704 0.00001 0.00000 -0.00025 -0.00025 1.90679 A21 1.91080 -0.00001 0.00000 0.00005 0.00005 1.91086 A22 1.87950 0.00004 0.00000 -0.00034 -0.00034 1.87917 A23 1.84408 -0.00002 0.00000 0.00004 0.00004 1.84412 A24 2.15446 0.00000 0.00000 0.00206 0.00206 2.15653 A25 1.94810 0.00002 0.00000 -0.00426 -0.00426 1.94384 A26 1.86353 0.00002 0.00000 -0.00048 -0.00048 1.86305 A27 1.86567 -0.00002 0.00000 0.00212 0.00214 1.86780 A28 2.21838 0.00000 0.00000 0.00004 0.00004 2.21842 A29 1.99466 -0.00002 0.00000 -0.00065 -0.00064 1.99402 A30 1.90228 0.00001 0.00000 -0.00023 -0.00025 1.90203 A31 1.44878 0.00001 0.00000 -0.00074 -0.00074 1.44804 A32 2.21746 0.00004 0.00000 0.00078 0.00079 2.21824 A33 1.90228 -0.00003 0.00000 -0.00020 -0.00022 1.90205 A34 1.99433 0.00002 0.00000 -0.00021 -0.00019 1.99413 A35 2.09923 0.00002 0.00000 0.00006 0.00006 2.09929 A36 2.06773 -0.00003 0.00000 0.00023 0.00023 2.06796 A37 2.09052 0.00001 0.00000 -0.00012 -0.00012 2.09039 A38 2.06743 -0.00004 0.00000 0.00003 0.00003 2.06746 A39 2.09943 0.00002 0.00000 -0.00001 -0.00001 2.09941 A40 2.09057 0.00001 0.00000 0.00000 0.00000 2.09058 A41 1.50822 -0.00001 0.00000 -0.00183 -0.00185 1.50637 A42 1.53194 -0.00004 0.00000 -0.00479 -0.00478 1.52716 A43 1.86603 0.00000 0.00000 -0.00099 -0.00103 1.86500 A44 1.86597 0.00002 0.00000 -0.00117 -0.00123 1.86473 A45 1.87443 0.00000 0.00000 -0.00064 -0.00069 1.87374 A46 1.91611 -0.00002 0.00000 0.00010 0.00010 1.91621 A47 1.91759 0.00002 0.00000 0.00022 0.00027 1.91786 A48 1.91622 0.00002 0.00000 -0.00006 -0.00003 1.91619 A49 1.91825 -0.00002 0.00000 -0.00003 -0.00003 1.91822 A50 1.92072 -0.00001 0.00000 0.00038 0.00036 1.92108 A51 1.81806 0.00003 0.00000 0.01301 0.01302 1.83108 D1 -1.22146 0.00002 0.00000 -0.00377 -0.00377 -1.22524 D2 -1.33431 0.00001 0.00000 -0.00273 -0.00273 -1.33704 D3 -3.01154 0.00001 0.00000 -0.00357 -0.00357 -3.01511 D4 0.57069 0.00000 0.00000 -0.00391 -0.00391 0.56678 D5 0.95962 0.00001 0.00000 -0.00354 -0.00355 0.95608 D6 0.84678 0.00000 0.00000 -0.00251 -0.00251 0.84428 D7 -0.83046 -0.00001 0.00000 -0.00334 -0.00334 -0.83380 D8 2.75178 -0.00002 0.00000 -0.00369 -0.00369 2.74809 D9 2.95680 0.00001 0.00000 -0.00390 -0.00390 2.95290 D10 2.84396 0.00000 0.00000 -0.00286 -0.00286 2.84110 D11 1.16672 0.00000 0.00000 -0.00370 -0.00369 1.16303 D12 -1.53423 -0.00001 0.00000 -0.00404 -0.00404 -1.53827 D13 -0.00232 0.00003 0.00000 0.00480 0.00479 0.00248 D14 2.15785 0.00000 0.00000 0.00522 0.00522 2.16307 D15 -2.09137 0.00000 0.00000 0.00534 0.00533 -2.08604 D16 -2.16224 0.00003 0.00000 0.00481 0.00482 -2.15743 D17 -0.00208 0.00000 0.00000 0.00523 0.00524 0.00317 D18 2.03189 0.00000 0.00000 0.00535 0.00536 2.03725 D19 2.08662 0.00003 0.00000 0.00520 0.00521 2.09183 D20 -2.03640 0.00000 0.00000 0.00563 0.00563 -2.03076 D21 -0.00243 0.00000 0.00000 0.00574 0.00575 0.00332 D22 -1.77100 0.00002 0.00000 -0.00231 -0.00229 -1.77328 D23 0.42077 0.00000 0.00000 -0.00203 -0.00201 0.41876 D24 2.49273 0.00001 0.00000 -0.00235 -0.00233 2.49040 D25 1.13412 0.00001 0.00000 -0.00225 -0.00226 1.13185 D26 -0.89984 0.00000 0.00000 -0.00279 -0.00279 -0.90263 D27 -3.11236 0.00000 0.00000 -0.00252 -0.00253 -3.11489 D28 1.13687 -0.00001 0.00000 -0.00306 -0.00306 1.13382 D29 -0.98490 -0.00003 0.00000 -0.00266 -0.00266 -0.98756 D30 -3.01886 -0.00004 0.00000 -0.00319 -0.00319 -3.02204 D31 -0.60098 -0.00001 0.00000 0.00058 0.00058 -0.60040 D32 2.78296 0.00001 0.00000 0.00050 0.00051 2.78347 D33 1.13895 -0.00001 0.00000 0.00094 0.00094 1.13989 D34 -1.76030 0.00001 0.00000 0.00086 0.00086 -1.75943 D35 1.55629 -0.00001 0.00000 0.00060 0.00060 1.55690 D36 -1.34295 0.00001 0.00000 0.00053 0.00053 -1.34242 D37 2.99727 -0.00003 0.00000 0.00031 0.00031 2.99758 D38 0.09802 -0.00001 0.00000 0.00024 0.00024 0.09826 D39 3.01464 -0.00005 0.00000 -0.00269 -0.00269 3.01195 D40 0.83322 -0.00003 0.00000 -0.00329 -0.00328 0.82993 D41 -1.16365 -0.00002 0.00000 -0.00317 -0.00317 -1.16682 D42 -0.56704 -0.00005 0.00000 -0.00302 -0.00302 -0.57006 D43 -2.74846 -0.00003 0.00000 -0.00362 -0.00361 -2.75207 D44 1.53785 -0.00003 0.00000 -0.00350 -0.00350 1.53435 D45 -2.78352 0.00001 0.00000 0.00038 0.00038 -2.78314 D46 0.60022 0.00003 0.00000 -0.00039 -0.00039 0.59983 D47 -0.09808 0.00002 0.00000 0.00002 0.00002 -0.09806 D48 -2.99753 0.00004 0.00000 -0.00075 -0.00075 -2.99828 D49 -1.39721 -0.00005 0.00000 0.00463 0.00462 -1.39259 D50 0.79460 -0.00009 0.00000 0.00505 0.00504 0.79964 D51 2.81415 -0.00006 0.00000 0.00470 0.00470 2.81885 D52 1.26541 -0.00004 0.00000 0.00921 0.00922 1.27463 D53 -0.07954 -0.00003 0.00000 -0.00536 -0.00536 -0.08490 D54 1.78986 -0.00002 0.00000 -0.00588 -0.00589 1.78396 D55 2.23972 0.00003 0.00000 0.00013 0.00012 2.23984 D56 -0.31954 0.00000 0.00000 -0.00077 -0.00077 -0.32031 D57 -1.56353 0.00002 0.00000 -0.00147 -0.00149 -1.56502 D58 1.76678 -0.00002 0.00000 -0.00093 -0.00093 1.76584 D59 -2.01088 0.00003 0.00000 -0.00045 -0.00046 -2.01134 D60 0.00074 -0.00004 0.00000 -0.00048 -0.00048 0.00026 D61 2.50627 0.00001 0.00000 -0.00001 0.00000 2.50626 D62 -2.50694 -0.00002 0.00000 0.00118 0.00119 -2.50575 D63 -0.00142 0.00003 0.00000 0.00166 0.00167 0.00025 D64 1.91438 0.00000 0.00000 -0.01194 -0.01195 1.90242 D65 -2.69050 -0.00002 0.00000 -0.01120 -0.01120 -2.70171 D66 -0.09371 -0.00002 0.00000 -0.01238 -0.01238 -0.10609 D67 1.60697 -0.00006 0.00000 0.00427 0.00427 1.61124 D68 0.09594 -0.00002 0.00000 0.00977 0.00977 0.10571 D69 -2.08154 0.00000 0.00000 0.00507 0.00508 -2.07646 D70 2.69063 0.00004 0.00000 0.01058 0.01057 2.70120 D71 -0.00031 0.00001 0.00000 0.00159 0.00159 0.00127 D72 2.90020 -0.00001 0.00000 0.00166 0.00166 2.90185 D73 -2.90100 0.00003 0.00000 0.00080 0.00079 -2.90021 D74 -0.00049 0.00001 0.00000 0.00086 0.00087 0.00037 D75 -1.64572 0.00002 0.00000 -0.01394 -0.01393 -1.65966 D76 2.55481 0.00001 0.00000 -0.01355 -0.01354 2.54127 D77 0.44021 0.00002 0.00000 -0.01423 -0.01422 0.42598 D78 -0.15224 0.00000 0.00000 -0.01727 -0.01727 -0.16951 D79 -2.23489 -0.00001 0.00000 -0.01688 -0.01688 -2.25177 D80 1.93369 -0.00001 0.00000 -0.01756 -0.01756 1.91613 D81 0.15138 0.00002 0.00000 0.01825 0.01825 0.16963 D82 2.23396 0.00001 0.00000 0.01797 0.01794 2.25190 D83 -1.93413 0.00000 0.00000 0.01838 0.01836 -1.91578 D84 -1.57499 -0.00002 0.00000 -0.00358 -0.00359 -1.57858 D85 0.48397 -0.00002 0.00000 -0.00424 -0.00430 0.47967 D86 2.59636 -0.00001 0.00000 -0.00409 -0.00412 2.59224 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.035264 0.001800 NO RMS Displacement 0.005113 0.001200 NO Predicted change in Energy=-1.386972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665062 -0.339064 1.628830 2 6 0 1.006646 -1.375962 0.578181 3 6 0 1.358026 1.181664 -0.309222 4 6 0 0.867452 1.120861 1.123079 5 1 0 -0.356763 -0.505482 1.987125 6 1 0 1.316093 -0.515612 2.496323 7 1 0 -0.048054 1.714536 1.221282 8 1 0 1.615148 1.622248 1.753284 9 6 0 -0.829694 -0.869095 -0.736624 10 1 0 -0.651070 -1.777740 -1.287092 11 6 0 -0.651894 0.432816 -1.187700 12 1 0 -0.307133 0.742086 -2.160275 13 1 0 1.394810 2.176435 -0.750891 14 1 0 0.765680 -2.405424 0.839271 15 6 0 2.190574 0.189669 -0.804692 16 1 0 2.805482 0.377278 -1.682818 17 6 0 2.010012 -1.129270 -0.346548 18 1 0 2.486506 -1.954231 -0.872635 19 8 0 -1.654564 1.238238 -0.653322 20 8 0 -1.948747 -0.912658 0.091812 21 6 0 -2.387779 0.431464 0.263349 22 1 0 -3.461265 0.502584 0.044850 23 1 0 -2.189827 0.761219 1.292644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515157 0.000000 3 C 2.559074 2.729908 0.000000 4 C 1.558245 2.559377 1.515205 0.000000 5 H 1.095534 2.145167 3.325683 2.211395 0.000000 6 H 1.098888 2.124907 3.279266 2.182915 1.748666 7 H 2.211764 3.328235 2.145566 1.095557 2.368606 8 H 2.182865 3.277256 2.124654 1.098907 2.910387 9 C 2.847912 2.314686 3.028927 3.209163 2.788313 10 H 3.507790 2.527586 3.708202 4.064076 3.525018 11 C 3.203594 3.023370 2.317817 2.849828 3.323706 12 H 4.058493 3.702875 2.528315 3.507639 4.331260 13 H 3.538833 3.812693 1.089034 2.214522 4.213955 14 H 2.214356 1.089047 3.812756 3.539151 2.487414 15 C 2.920407 2.401088 1.386607 2.516758 3.842708 16 H 4.007687 3.379612 2.151495 3.490263 4.924179 17 C 2.517029 1.386623 2.401435 2.920331 3.381828 18 H 3.490523 2.151569 3.380049 4.007543 4.285007 19 O 3.616181 3.928445 3.032705 3.087061 3.420060 20 O 3.086006 3.030768 3.934686 3.623491 2.508469 21 C 3.431922 3.858501 3.862860 3.436703 2.823880 22 H 4.499326 4.876023 4.879762 4.503624 3.798231 23 H 3.077992 3.910938 3.915355 3.083025 2.333872 6 7 8 9 10 6 H 0.000000 7 H 2.908640 0.000000 8 H 2.282977 1.748652 0.000000 9 C 3.896319 3.334592 4.287620 0.000000 10 H 4.447126 4.341838 5.093088 1.077291 0.000000 11 C 4.283050 2.794749 3.899181 1.389264 2.212789 12 H 5.089261 3.528131 4.448122 2.212636 2.688915 13 H 4.218733 2.486900 2.574211 3.771455 4.484265 14 H 2.572969 4.216890 4.216534 2.718266 2.631080 15 C 3.486953 3.382490 2.987748 3.201193 3.489749 16 H 4.525566 4.285408 3.843649 3.957680 4.092487 17 C 2.989986 3.844600 3.483685 2.878156 2.895944 18 H 3.845695 4.926290 4.521716 3.491877 3.169748 19 O 4.671302 2.514334 4.078018 2.264554 3.241109 20 O 4.074126 3.433728 4.678417 1.393012 2.081756 21 C 4.427392 2.835175 4.434106 2.262527 3.209456 22 H 5.465308 3.808258 5.471961 3.068774 3.856312 23 H 3.920538 2.345442 3.928281 2.936974 3.933081 11 12 13 14 15 11 C 0.000000 12 H 1.077223 0.000000 13 H 2.723969 2.634451 0.000000 14 H 3.764802 4.478283 4.890588 0.000000 15 C 2.878444 2.895049 2.140881 3.386362 0.000000 16 H 3.493090 3.170082 2.468896 4.273775 1.088308 17 C 3.198967 3.487225 3.386687 2.140817 1.407870 18 H 3.955605 4.090545 4.274227 2.468895 2.165294 19 O 1.392700 2.081501 3.191930 4.621871 3.988421 20 O 2.264791 3.241137 4.629473 3.186716 4.376394 21 C 2.262486 3.209287 4.287375 4.280645 4.707493 22 H 3.068650 3.855968 5.197735 5.191789 5.723891 23 H 2.936868 3.932881 4.362166 4.355249 4.890133 16 17 18 19 20 16 H 0.000000 17 C 2.165197 0.000000 18 H 2.488789 1.088290 0.000000 19 O 4.657588 4.373593 5.233395 0.000000 20 O 5.236023 3.988841 4.656877 2.295239 0.000000 21 C 5.546211 4.706211 5.544425 1.424350 1.424373 22 H 6.501743 5.722849 6.500284 2.071907 2.071914 23 H 5.826997 4.888716 5.824963 2.073846 2.074122 21 22 23 21 C 0.000000 22 H 1.097803 0.000000 23 H 1.098805 1.800121 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789914 0.771157 1.420404 2 6 0 -1.190674 1.365150 0.085389 3 6 0 -1.197690 -1.364712 0.071093 4 6 0 -0.795766 -0.787059 1.412965 5 1 0 0.185122 1.170999 1.719780 6 1 0 -1.503000 1.132649 2.174318 7 1 0 0.175110 -1.197572 1.711501 8 1 0 -1.514097 -1.150263 2.161082 9 6 0 0.760298 0.699724 -0.967553 10 1 0 0.508756 1.354036 -1.785575 11 6 0 0.757746 -0.689522 -0.974210 12 1 0 0.504014 -1.334844 -1.798583 13 1 0 -1.096108 -2.444790 -0.024334 14 1 0 -1.083907 2.445713 0.001672 15 6 0 -2.110416 -0.696986 -0.731249 16 1 0 -2.651191 -1.231895 -1.509612 17 6 0 -2.107461 0.710860 -0.723394 18 1 0 -2.646189 1.256849 -1.495432 19 8 0 1.815707 -1.148165 -0.193198 20 8 0 1.820362 1.147044 -0.182281 21 6 0 2.400718 -0.004659 0.422374 22 1 0 3.485540 -0.006049 0.254050 23 1 0 2.186347 -0.009584 1.500053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9092452 1.0126199 0.9487186 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 650.5054901815 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002879 0.000373 0.000786 Ang= -0.34 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=164758057. 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) = -500.488666206 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000032381 0.000016268 0.000051497 2 6 0.000075478 0.000058424 -0.000022177 3 6 0.000076872 -0.000265935 0.000107428 4 6 0.000069462 -0.000002825 -0.000060583 5 1 0.000016975 0.000028352 0.000055044 6 1 -0.000004892 -0.000014494 -0.000001365 7 1 -0.000055682 -0.000082206 0.000037832 8 1 -0.000004350 0.000021351 0.000001155 9 6 0.000050611 0.000015219 -0.000021061 10 1 0.000005113 0.000012663 0.000018341 11 6 -0.000088064 0.000023052 -0.000175929 12 1 0.000028818 0.000016603 -0.000000042 13 1 -0.000086073 -0.000015711 -0.000083724 14 1 -0.000028653 -0.000011523 -0.000017348 15 6 0.000003650 0.000023108 0.000042045 16 1 -0.000008737 -0.000001859 -0.000007352 17 6 0.000012755 0.000048822 0.000026810 18 1 -0.000017092 0.000003317 -0.000016858 19 8 -0.000070019 0.000142595 0.000058338 20 8 0.000089133 -0.000009332 0.000063627 21 6 0.000005500 0.000023426 -0.000007064 22 1 -0.000000067 -0.000009388 -0.000017057 23 1 -0.000038360 -0.000019928 -0.000031559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265935 RMS 0.000058642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144077 RMS 0.000037180 Search for a saddle point. Step number 21 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 6 7 8 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03150 0.00088 0.00140 0.00303 0.00462 Eigenvalues --- 0.00700 0.00839 0.01060 0.01194 0.01476 Eigenvalues --- 0.01607 0.01853 0.02067 0.02199 0.02301 Eigenvalues --- 0.02634 0.02986 0.03364 0.03505 0.03937 Eigenvalues --- 0.04466 0.04769 0.05040 0.05923 0.06079 Eigenvalues --- 0.06337 0.06403 0.06546 0.07450 0.07855 Eigenvalues --- 0.08109 0.10422 0.10614 0.11277 0.12173 Eigenvalues --- 0.12589 0.14897 0.15200 0.17407 0.18526 Eigenvalues --- 0.20341 0.22297 0.23837 0.25463 0.26983 Eigenvalues --- 0.28087 0.28638 0.29098 0.30096 0.30802 Eigenvalues --- 0.31209 0.31577 0.32721 0.33192 0.34559 Eigenvalues --- 0.34772 0.35265 0.35921 0.36264 0.41272 Eigenvalues --- 0.46047 0.52443 0.53673 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D65 D69 1 0.46970 0.25048 -0.22541 -0.20318 0.20236 D42 D44 D70 D46 D58 1 0.18626 0.17545 0.17275 -0.17151 -0.16967 RFO step: Lambda0=1.319087201D-12 Lambda=-6.39588804D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319258 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86323 0.00002 0.00000 -0.00010 -0.00010 2.86313 R2 2.94466 -0.00007 0.00000 -0.00022 -0.00022 2.94443 R3 2.07026 -0.00001 0.00000 0.00007 0.00007 2.07033 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37412 0.00007 0.00000 0.00413 0.00413 4.37825 R6 4.77644 0.00000 0.00000 0.00160 0.00160 4.77804 R7 2.05800 -0.00001 0.00000 0.00008 0.00008 2.05808 R8 2.62034 -0.00005 0.00000 -0.00012 -0.00012 2.62021 R9 2.86332 -0.00003 0.00000 -0.00018 -0.00018 2.86314 R10 2.05798 0.00002 0.00000 0.00009 0.00009 2.05806 R11 2.62031 -0.00012 0.00000 -0.00004 -0.00004 2.62027 R12 2.07030 0.00005 0.00000 -0.00008 -0.00007 2.07023 R13 2.07663 0.00001 0.00000 -0.00004 -0.00004 2.07660 R14 4.41038 0.00002 0.00000 0.03021 0.03020 4.44058 R15 4.75140 -0.00002 0.00000 -0.00882 -0.00882 4.74258 R16 2.03579 0.00000 0.00000 -0.00007 -0.00006 2.03572 R17 2.62533 0.00008 0.00000 -0.00002 -0.00002 2.62531 R18 2.63241 0.00000 0.00000 -0.00037 -0.00036 2.63205 R19 4.97202 0.00000 0.00000 0.00138 0.00138 4.97340 R20 2.03566 0.00001 0.00000 0.00012 0.00012 2.03578 R21 2.63182 0.00007 0.00000 0.00064 0.00064 2.63246 R22 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05658 R23 2.66049 -0.00014 0.00000 -0.00032 -0.00032 2.66017 R24 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R25 2.69163 -0.00001 0.00000 0.00011 0.00011 2.69174 R26 2.69168 0.00001 0.00000 0.00026 0.00026 2.69194 R27 2.07455 0.00000 0.00000 0.00033 0.00033 2.07488 R28 2.07644 -0.00002 0.00000 -0.00029 -0.00029 2.07615 A1 1.96798 -0.00006 0.00000 -0.00074 -0.00074 1.96724 A2 1.91039 0.00003 0.00000 0.00064 0.00063 1.91102 A3 1.87958 0.00001 0.00000 0.00007 0.00007 1.87965 A4 1.94939 0.00000 0.00000 -0.00050 -0.00049 1.94890 A5 1.90688 0.00003 0.00000 0.00059 0.00059 1.90747 A6 1.84419 -0.00002 0.00000 0.00002 0.00002 1.84421 A7 1.63601 -0.00001 0.00000 -0.00084 -0.00084 1.63517 A8 2.06309 -0.00001 0.00000 -0.00122 -0.00122 2.06187 A9 2.01615 -0.00001 0.00000 0.00027 0.00027 2.01642 A10 2.09881 0.00006 0.00000 0.00030 0.00030 2.09911 A11 1.73923 0.00001 0.00000 0.00049 0.00049 1.73972 A12 1.72773 -0.00001 0.00000 -0.00087 -0.00087 1.72686 A13 1.58151 -0.00002 0.00000 0.00000 0.00000 1.58151 A14 2.08078 -0.00004 0.00000 -0.00002 -0.00001 2.08077 A15 2.01635 -0.00002 0.00000 0.00011 0.00011 2.01646 A16 2.09840 0.00010 0.00000 0.00022 0.00022 2.09862 A17 2.08093 -0.00007 0.00000 -0.00012 -0.00012 2.08081 A18 1.96758 -0.00005 0.00000 -0.00003 -0.00003 1.96755 A19 1.94988 -0.00002 0.00000 -0.00126 -0.00125 1.94863 A20 1.90679 0.00003 0.00000 0.00064 0.00063 1.90743 A21 1.91086 0.00005 0.00000 0.00035 0.00035 1.91121 A22 1.87917 0.00002 0.00000 0.00019 0.00019 1.87936 A23 1.84412 -0.00002 0.00000 0.00018 0.00018 1.84429 A24 2.15653 0.00002 0.00000 -0.00136 -0.00136 2.15517 A25 1.94384 0.00007 0.00000 0.00228 0.00228 1.94612 A26 1.86305 0.00008 0.00000 0.00157 0.00157 1.86462 A27 1.86780 -0.00004 0.00000 -0.00235 -0.00234 1.86546 A28 2.21842 0.00001 0.00000 0.00023 0.00023 2.21865 A29 1.99402 0.00000 0.00000 0.00053 0.00053 1.99455 A30 1.90203 -0.00002 0.00000 0.00026 0.00026 1.90229 A31 1.44804 0.00004 0.00000 0.00175 0.00175 1.44979 A32 2.21824 0.00004 0.00000 0.00045 0.00045 2.21870 A33 1.90205 -0.00002 0.00000 0.00026 0.00025 1.90230 A34 1.99413 0.00001 0.00000 0.00040 0.00040 1.99454 A35 2.09929 0.00003 0.00000 0.00022 0.00022 2.09951 A36 2.06796 -0.00005 0.00000 -0.00090 -0.00090 2.06706 A37 2.09039 0.00001 0.00000 0.00023 0.00022 2.09062 A38 2.06746 -0.00002 0.00000 0.00005 0.00005 2.06750 A39 2.09941 0.00001 0.00000 -0.00014 -0.00014 2.09927 A40 2.09058 0.00000 0.00000 -0.00008 -0.00008 2.09050 A41 1.50637 -0.00004 0.00000 0.00114 0.00113 1.50750 A42 1.52716 -0.00004 0.00000 0.00093 0.00093 1.52810 A43 1.86500 0.00000 0.00000 0.00024 0.00023 1.86523 A44 1.86473 0.00003 0.00000 0.00068 0.00066 1.86539 A45 1.87374 0.00001 0.00000 0.00066 0.00064 1.87438 A46 1.91621 -0.00002 0.00000 -0.00004 -0.00004 1.91617 A47 1.91786 0.00003 0.00000 0.00006 0.00007 1.91793 A48 1.91619 0.00003 0.00000 -0.00010 -0.00009 1.91610 A49 1.91822 -0.00003 0.00000 -0.00049 -0.00049 1.91773 A50 1.92108 -0.00001 0.00000 -0.00008 -0.00008 1.92100 A51 1.83108 0.00003 0.00000 -0.00690 -0.00690 1.82418 D1 -1.22524 0.00002 0.00000 0.00286 0.00286 -1.22237 D2 -1.33704 0.00001 0.00000 0.00213 0.00213 -1.33490 D3 -3.01511 0.00002 0.00000 0.00269 0.00269 -3.01242 D4 0.56678 0.00002 0.00000 0.00138 0.00138 0.56816 D5 0.95608 0.00000 0.00000 0.00216 0.00216 0.95824 D6 0.84428 -0.00001 0.00000 0.00143 0.00143 0.84570 D7 -0.83380 0.00000 0.00000 0.00199 0.00199 -0.83181 D8 2.74809 0.00000 0.00000 0.00068 0.00068 2.74877 D9 2.95290 0.00001 0.00000 0.00254 0.00254 2.95544 D10 2.84110 0.00000 0.00000 0.00181 0.00181 2.84291 D11 1.16303 0.00001 0.00000 0.00237 0.00237 1.16540 D12 -1.53827 0.00001 0.00000 0.00106 0.00106 -1.53721 D13 0.00248 0.00000 0.00000 -0.00086 -0.00086 0.00162 D14 2.16307 0.00001 0.00000 -0.00138 -0.00139 2.16168 D15 -2.08604 -0.00002 0.00000 -0.00151 -0.00152 -2.08755 D16 -2.15743 0.00000 0.00000 -0.00075 -0.00075 -2.15818 D17 0.00317 0.00001 0.00000 -0.00128 -0.00128 0.00189 D18 2.03725 -0.00001 0.00000 -0.00141 -0.00141 2.03584 D19 2.09183 0.00000 0.00000 -0.00085 -0.00085 2.09098 D20 -2.03076 0.00001 0.00000 -0.00138 -0.00138 -2.03214 D21 0.00332 -0.00002 0.00000 -0.00151 -0.00151 0.00181 D22 -1.77328 0.00003 0.00000 0.00088 0.00089 -1.77240 D23 0.41876 -0.00002 0.00000 0.00003 0.00004 0.41880 D24 2.49040 0.00001 0.00000 0.00049 0.00049 2.49089 D25 1.13185 0.00001 0.00000 0.00164 0.00164 1.13350 D26 -0.90263 0.00001 0.00000 0.00172 0.00172 -0.90090 D27 -3.11489 0.00000 0.00000 0.00181 0.00181 -3.11308 D28 1.13382 0.00000 0.00000 0.00189 0.00189 1.13571 D29 -0.98756 -0.00005 0.00000 0.00168 0.00167 -0.98589 D30 -3.02204 -0.00005 0.00000 0.00175 0.00176 -3.02029 D31 -0.60040 -0.00003 0.00000 -0.00031 -0.00031 -0.60071 D32 2.78347 0.00001 0.00000 0.00050 0.00050 2.78397 D33 1.13989 -0.00003 0.00000 -0.00177 -0.00177 1.13811 D34 -1.75943 0.00001 0.00000 -0.00096 -0.00096 -1.76039 D35 1.55690 -0.00003 0.00000 -0.00168 -0.00168 1.55521 D36 -1.34242 0.00000 0.00000 -0.00087 -0.00087 -1.34330 D37 2.99758 -0.00004 0.00000 -0.00174 -0.00174 2.99584 D38 0.09826 0.00000 0.00000 -0.00093 -0.00093 0.09733 D39 3.01195 -0.00006 0.00000 -0.00131 -0.00131 3.01064 D40 0.82993 -0.00003 0.00000 0.00008 0.00008 0.83001 D41 -1.16682 -0.00004 0.00000 -0.00041 -0.00041 -1.16723 D42 -0.57006 -0.00004 0.00000 -0.00084 -0.00084 -0.57090 D43 -2.75207 -0.00001 0.00000 0.00055 0.00056 -2.75152 D44 1.53435 -0.00002 0.00000 0.00007 0.00007 1.53442 D45 -2.78314 0.00000 0.00000 -0.00011 -0.00011 -2.78325 D46 0.59983 0.00005 0.00000 0.00197 0.00197 0.60180 D47 -0.09806 0.00003 0.00000 0.00044 0.00044 -0.09762 D48 -2.99828 0.00008 0.00000 0.00252 0.00252 -2.99575 D49 -1.39259 -0.00006 0.00000 -0.00537 -0.00537 -1.39796 D50 0.79964 -0.00010 0.00000 -0.00605 -0.00605 0.79359 D51 2.81885 -0.00007 0.00000 -0.00556 -0.00556 2.81328 D52 1.27463 -0.00004 0.00000 -0.00453 -0.00453 1.27011 D53 -0.08490 -0.00004 0.00000 0.00464 0.00465 -0.08026 D54 1.78396 -0.00004 0.00000 0.00474 0.00473 1.78869 D55 2.23984 0.00007 0.00000 0.00044 0.00044 2.24028 D56 -0.32031 0.00001 0.00000 0.00073 0.00073 -0.31959 D57 -1.56502 0.00005 0.00000 0.00233 0.00233 -1.56269 D58 1.76584 0.00000 0.00000 -0.00087 -0.00087 1.76497 D59 -2.01134 0.00004 0.00000 0.00110 0.00110 -2.01024 D60 0.00026 -0.00002 0.00000 -0.00077 -0.00077 -0.00051 D61 2.50626 0.00002 0.00000 0.00120 0.00120 2.50747 D62 -2.50575 -0.00002 0.00000 -0.00266 -0.00266 -2.50841 D63 0.00025 0.00003 0.00000 -0.00069 -0.00069 -0.00044 D64 1.90242 0.00005 0.00000 0.00773 0.00772 1.91015 D65 -2.70171 -0.00001 0.00000 0.00547 0.00547 -2.69624 D66 -0.10609 -0.00001 0.00000 0.00699 0.00699 -0.09911 D67 1.61124 -0.00008 0.00000 -0.00460 -0.00460 1.60664 D68 0.10571 -0.00003 0.00000 -0.00590 -0.00590 0.09981 D69 -2.07646 -0.00003 0.00000 -0.00288 -0.00287 -2.07933 D70 2.70120 0.00002 0.00000 -0.00418 -0.00418 2.69702 D71 0.00127 0.00000 0.00000 -0.00148 -0.00148 -0.00020 D72 2.90185 -0.00004 0.00000 -0.00230 -0.00230 2.89956 D73 -2.90021 0.00005 0.00000 0.00059 0.00059 -2.89962 D74 0.00037 0.00001 0.00000 -0.00023 -0.00023 0.00014 D75 -1.65966 0.00007 0.00000 0.00868 0.00868 -1.65098 D76 2.54127 0.00005 0.00000 0.00843 0.00843 2.54970 D77 0.42598 0.00005 0.00000 0.00851 0.00851 0.43449 D78 -0.16951 0.00002 0.00000 0.01014 0.01014 -0.15937 D79 -2.25177 0.00000 0.00000 0.00988 0.00989 -2.24189 D80 1.91613 0.00000 0.00000 0.00996 0.00997 1.92610 D81 0.16963 0.00000 0.00000 -0.01050 -0.01050 0.15913 D82 2.25190 -0.00001 0.00000 -0.01021 -0.01022 2.24169 D83 -1.91578 -0.00002 0.00000 -0.01068 -0.01069 -1.92646 D84 -1.57858 -0.00004 0.00000 0.00076 0.00076 -1.57783 D85 0.47967 -0.00003 0.00000 0.00130 0.00129 0.48096 D86 2.59224 -0.00003 0.00000 0.00081 0.00081 2.59305 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.018057 0.001800 NO RMS Displacement 0.003192 0.001200 NO Predicted change in Energy=-3.205542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667907 -0.340928 1.630452 2 6 0 1.009223 -1.377137 0.579117 3 6 0 1.356032 1.179395 -0.309375 4 6 0 0.867193 1.118857 1.123431 5 1 0 -0.353174 -0.508125 1.990607 6 1 0 1.320632 -0.516586 2.496856 7 1 0 -0.049991 1.709760 1.222251 8 1 0 1.614145 1.622788 1.752455 9 6 0 -0.829179 -0.866939 -0.735368 10 1 0 -0.651679 -1.776244 -1.285042 11 6 0 -0.651532 0.434495 -1.187849 12 1 0 -0.307356 0.743245 -2.160869 13 1 0 1.389443 2.173739 -0.752389 14 1 0 0.768186 -2.406861 0.839277 15 6 0 2.190528 0.189135 -0.804982 16 1 0 2.803900 0.377305 -1.684043 17 6 0 2.011403 -1.129743 -0.346611 18 1 0 2.487368 -1.954429 -0.873638 19 8 0 -1.652403 1.241524 -0.651639 20 8 0 -1.945491 -0.909225 0.096504 21 6 0 -2.389346 0.434254 0.261692 22 1 0 -3.461722 0.501795 0.035844 23 1 0 -2.199382 0.766484 1.291532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515101 0.000000 3 C 2.558873 2.728654 0.000000 4 C 1.558127 2.558601 1.515110 0.000000 5 H 1.095569 2.145603 3.325511 2.210963 0.000000 6 H 1.098891 2.124912 3.279106 2.183250 1.748710 7 H 2.210731 3.326333 2.145708 1.095517 2.366707 8 H 2.183216 3.277530 2.124702 1.098888 2.909957 9 C 2.848695 2.316872 3.023921 3.205651 2.790389 10 H 3.507356 2.528432 3.703867 4.060705 3.525210 11 C 3.207028 3.026927 2.314500 2.849016 3.328683 12 H 4.062104 3.706336 2.526879 3.508172 4.336217 13 H 3.538658 3.811325 1.089081 2.214547 4.213447 14 H 2.214518 1.089088 3.811325 3.538536 2.487611 15 C 2.920733 2.400920 1.386588 2.516818 3.843424 16 H 4.008018 3.379472 2.151601 3.490365 4.924851 17 C 2.517139 1.386557 2.400628 2.920007 3.382340 18 H 3.490601 2.151436 3.379226 4.007286 4.285368 19 O 3.618830 3.931462 3.028478 3.084522 3.425015 20 O 3.083150 3.030214 3.927738 3.616475 2.506787 21 C 3.438199 3.864217 3.861244 3.437488 2.832529 22 H 4.506307 4.880050 4.877404 4.505898 3.808426 23 H 3.092341 3.924002 3.921016 3.091327 2.349855 6 7 8 9 10 6 H 0.000000 7 H 2.908581 0.000000 8 H 2.284120 1.748722 0.000000 9 C 3.897654 3.328481 4.284604 0.000000 10 H 4.447415 4.335985 5.090556 1.077257 0.000000 11 C 4.286145 2.792264 3.897528 1.389254 2.212874 12 H 5.092340 3.527872 4.447456 2.212926 2.689509 13 H 4.219026 2.487257 2.574545 3.764079 4.477975 14 H 2.574084 4.214576 4.217536 2.720743 2.631810 15 C 3.486674 3.382587 2.987986 3.199807 3.488740 16 H 4.525378 4.285636 3.843990 3.955678 4.091211 17 C 2.989722 3.843625 3.484296 2.879080 2.896657 18 H 3.845634 4.925162 4.522760 3.493027 3.170902 19 O 4.673639 2.509667 4.073741 2.265022 3.241847 20 O 4.072274 3.423348 4.671646 1.392822 2.081908 21 C 4.434410 2.832344 4.434290 2.263041 3.209077 22 H 5.473993 3.808760 5.474286 3.065695 3.851045 23 H 3.935679 2.348287 3.935568 2.941743 3.936951 11 12 13 14 15 11 C 0.000000 12 H 1.077289 0.000000 13 H 2.716648 2.628546 0.000000 14 H 3.768042 4.481164 4.888891 0.000000 15 C 2.878210 2.895668 2.140831 3.386124 0.000000 16 H 3.491346 3.168784 2.468976 4.273506 1.088294 17 C 3.200897 3.489450 3.385924 2.140782 1.407703 18 H 3.957067 4.092052 4.273395 2.468676 2.165108 19 O 1.393040 2.082116 3.183080 4.625234 3.987374 20 O 2.264835 3.241894 4.620289 3.187267 4.373297 21 C 2.263000 3.209199 4.281754 4.286671 4.708835 22 H 3.065799 3.851476 5.191388 5.195952 5.722995 23 H 2.941664 3.936924 4.363215 4.368193 4.898980 16 17 18 19 20 16 H 0.000000 17 C 2.165172 0.000000 18 H 2.488761 1.088305 0.000000 19 O 4.655252 4.374862 5.234606 0.000000 20 O 5.232803 3.987730 4.656594 2.295940 0.000000 21 C 5.546074 4.709853 5.547714 1.424410 1.424511 22 H 6.498580 5.723923 6.500144 2.072069 2.072104 23 H 5.834239 4.899990 5.835834 2.073828 2.073777 21 22 23 21 C 0.000000 22 H 1.097980 0.000000 23 H 1.098650 1.800088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793191 0.783629 1.414442 2 6 0 -1.196011 1.364320 0.074269 3 6 0 -1.191913 -1.364319 0.082088 4 6 0 -0.792115 -0.774491 1.419183 5 1 0 0.180160 1.189642 1.711111 6 1 0 -1.508110 1.148438 2.165019 7 1 0 0.181288 -1.177048 1.720169 8 1 0 -1.507900 -1.135674 2.170684 9 6 0 0.758210 0.691878 -0.972982 10 1 0 0.505456 1.339548 -1.795856 11 6 0 0.759216 -0.697371 -0.969189 12 1 0 0.506988 -1.349950 -1.788379 13 1 0 -1.084399 -2.444534 -0.005509 14 1 0 -1.091854 2.444330 -0.019769 15 6 0 -2.108584 -0.707650 -0.724836 16 1 0 -2.646994 -1.251175 -1.498838 17 6 0 -2.110489 0.700046 -0.728857 18 1 0 -2.650517 1.237574 -1.505929 19 8 0 1.817179 -1.147845 -0.182839 20 8 0 1.815011 1.148085 -0.188762 21 6 0 2.403679 0.002173 0.419173 22 1 0 3.487253 0.002770 0.241901 23 1 0 2.198306 0.004872 1.498454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099288 1.0126952 0.9487201 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 650.5289428322 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004296 -0.000172 -0.001058 Ang= 0.51 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668631 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 0.000004306 -0.000023602 -0.000024514 2 6 -0.000015778 -0.000042312 0.000035137 3 6 0.000007475 0.000125768 -0.000059495 4 6 -0.000026913 0.000003025 0.000013340 5 1 0.000011408 -0.000008690 -0.000008355 6 1 0.000009358 0.000008730 -0.000005629 7 1 -0.000003995 0.000032108 -0.000017353 8 1 -0.000001136 -0.000007500 -0.000000599 9 6 -0.000038640 0.000018772 -0.000042649 10 1 0.000015752 -0.000003477 0.000003055 11 6 0.000042862 -0.000022399 0.000092658 12 1 -0.000036591 -0.000013484 0.000003101 13 1 0.000037851 0.000007227 0.000034016 14 1 -0.000003562 0.000008656 -0.000009070 15 6 -0.000008450 0.000023145 -0.000015695 16 1 0.000003353 0.000001498 0.000002980 17 6 -0.000014072 -0.000047798 -0.000001193 18 1 0.000008501 -0.000001843 0.000009507 19 8 0.000065342 -0.000071643 -0.000018539 20 8 -0.000041995 0.000027078 -0.000004484 21 6 -0.000009377 -0.000024762 0.000002305 22 1 0.000003048 0.000003034 0.000000308 23 1 -0.000008747 0.000008466 0.000011169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125768 RMS 0.000030130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094656 RMS 0.000018710 Search for a saddle point. Step number 22 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 6 7 8 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03161 0.00015 0.00108 0.00310 0.00455 Eigenvalues --- 0.00680 0.00837 0.01064 0.01218 0.01485 Eigenvalues --- 0.01652 0.01870 0.02069 0.02250 0.02319 Eigenvalues --- 0.02702 0.03036 0.03364 0.03544 0.03938 Eigenvalues --- 0.04515 0.04769 0.05043 0.05920 0.06082 Eigenvalues --- 0.06343 0.06427 0.06545 0.07460 0.07862 Eigenvalues --- 0.08108 0.10422 0.10654 0.11319 0.12171 Eigenvalues --- 0.12618 0.14911 0.15210 0.17427 0.18548 Eigenvalues --- 0.20343 0.22312 0.23847 0.25466 0.26985 Eigenvalues --- 0.28146 0.28654 0.29107 0.30098 0.30805 Eigenvalues --- 0.31211 0.31586 0.32796 0.33195 0.34575 Eigenvalues --- 0.34777 0.35265 0.35921 0.36266 0.41274 Eigenvalues --- 0.46069 0.52437 0.53687 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D69 D65 1 0.47795 0.24660 -0.23149 0.20162 -0.20017 D42 D70 D58 A31 D44 1 0.17950 0.17866 -0.17623 0.16992 0.16891 RFO step: Lambda0=1.230580001D-08 Lambda=-9.33529509D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247227 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86313 -0.00001 0.00000 -0.00020 -0.00021 2.86292 R2 2.94443 0.00005 0.00000 0.00025 0.00025 2.94469 R3 2.07033 0.00000 0.00000 -0.00013 -0.00013 2.07019 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37825 -0.00002 0.00000 0.00302 0.00301 4.38127 R6 4.77804 0.00000 0.00000 0.00257 0.00257 4.78061 R7 2.05808 0.00000 0.00000 -0.00002 -0.00002 2.05806 R8 2.62021 0.00002 0.00000 0.00004 0.00004 2.62026 R9 2.86314 0.00002 0.00000 0.00035 0.00035 2.86349 R10 2.05806 -0.00001 0.00000 -0.00004 -0.00004 2.05802 R11 2.62027 0.00003 0.00000 0.00032 0.00032 2.62060 R12 2.07023 0.00000 0.00000 0.00014 0.00014 2.07036 R13 2.07660 0.00000 0.00000 -0.00003 -0.00003 2.07657 R14 4.44058 0.00000 0.00000 0.01970 0.01970 4.46028 R15 4.74258 0.00000 0.00000 -0.00124 -0.00124 4.74134 R16 2.03572 0.00000 0.00000 0.00006 0.00006 2.03579 R17 2.62531 -0.00006 0.00000 -0.00013 -0.00013 2.62518 R18 2.63205 0.00002 0.00000 -0.00008 -0.00008 2.63198 R19 4.97340 -0.00001 0.00000 0.00275 0.00275 4.97615 R20 2.03578 -0.00002 0.00000 0.00002 0.00002 2.03580 R21 2.63246 -0.00005 0.00000 -0.00029 -0.00029 2.63217 R22 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R23 2.66017 0.00009 0.00000 0.00030 0.00030 2.66047 R24 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R25 2.69174 0.00001 0.00000 0.00000 0.00000 2.69175 R26 2.69194 -0.00002 0.00000 0.00010 0.00010 2.69204 R27 2.07488 0.00000 0.00000 0.00021 0.00021 2.07509 R28 2.07615 0.00001 0.00000 -0.00001 0.00000 2.07615 A1 1.96724 0.00003 0.00000 0.00019 0.00020 1.96744 A2 1.91102 -0.00001 0.00000 -0.00050 -0.00050 1.91052 A3 1.87965 -0.00001 0.00000 0.00023 0.00023 1.87988 A4 1.94890 0.00000 0.00000 0.00020 0.00020 1.94910 A5 1.90747 -0.00002 0.00000 -0.00023 -0.00024 1.90723 A6 1.84421 0.00001 0.00000 0.00010 0.00011 1.84431 A7 1.63517 0.00000 0.00000 -0.00180 -0.00181 1.63336 A8 2.06187 0.00000 0.00000 -0.00227 -0.00227 2.05960 A9 2.01642 0.00001 0.00000 0.00016 0.00017 2.01659 A10 2.09911 -0.00003 0.00000 0.00015 0.00015 2.09926 A11 1.73972 -0.00001 0.00000 0.00077 0.00077 1.74049 A12 1.72686 0.00001 0.00000 0.00037 0.00038 1.72724 A13 1.58151 0.00001 0.00000 0.00138 0.00138 1.58289 A14 2.08077 0.00002 0.00000 -0.00004 -0.00004 2.08073 A15 2.01646 0.00001 0.00000 -0.00023 -0.00023 2.01623 A16 2.09862 -0.00005 0.00000 -0.00082 -0.00082 2.09780 A17 2.08081 0.00003 0.00000 0.00005 0.00005 2.08086 A18 1.96755 0.00003 0.00000 0.00029 0.00029 1.96784 A19 1.94863 0.00000 0.00000 0.00009 0.00009 1.94872 A20 1.90743 -0.00001 0.00000 -0.00035 -0.00035 1.90708 A21 1.91121 -0.00001 0.00000 0.00038 0.00038 1.91159 A22 1.87936 -0.00002 0.00000 -0.00055 -0.00055 1.87881 A23 1.84429 0.00001 0.00000 0.00010 0.00010 1.84439 A24 2.15517 0.00000 0.00000 0.00060 0.00059 2.15576 A25 1.94612 -0.00003 0.00000 -0.00212 -0.00212 1.94400 A26 1.86462 -0.00003 0.00000 -0.00202 -0.00202 1.86260 A27 1.86546 0.00001 0.00000 0.00079 0.00080 1.86626 A28 2.21865 0.00000 0.00000 0.00021 0.00021 2.21886 A29 1.99455 0.00000 0.00000 0.00053 0.00053 1.99508 A30 1.90229 0.00000 0.00000 0.00019 0.00019 1.90248 A31 1.44979 -0.00001 0.00000 0.00079 0.00079 1.45058 A32 2.21870 -0.00002 0.00000 -0.00146 -0.00146 2.21724 A33 1.90230 0.00001 0.00000 -0.00007 -0.00007 1.90223 A34 1.99454 -0.00001 0.00000 -0.00042 -0.00042 1.99412 A35 2.09951 -0.00001 0.00000 -0.00003 -0.00003 2.09949 A36 2.06706 0.00002 0.00000 0.00019 0.00019 2.06724 A37 2.09062 -0.00001 0.00000 -0.00009 -0.00009 2.09052 A38 2.06750 0.00001 0.00000 0.00030 0.00030 2.06780 A39 2.09927 -0.00001 0.00000 0.00001 0.00001 2.09929 A40 2.09050 0.00000 0.00000 0.00004 0.00004 2.09054 A41 1.50750 0.00002 0.00000 0.00104 0.00104 1.50854 A42 1.52810 0.00002 0.00000 0.00212 0.00212 1.53022 A43 1.86523 0.00000 0.00000 0.00066 0.00066 1.86589 A44 1.86539 -0.00001 0.00000 0.00048 0.00047 1.86586 A45 1.87438 -0.00001 0.00000 -0.00001 -0.00002 1.87436 A46 1.91617 0.00001 0.00000 0.00004 0.00003 1.91621 A47 1.91793 -0.00001 0.00000 -0.00002 -0.00001 1.91792 A48 1.91610 -0.00001 0.00000 0.00001 0.00002 1.91611 A49 1.91773 0.00002 0.00000 0.00030 0.00030 1.91803 A50 1.92100 0.00000 0.00000 -0.00031 -0.00032 1.92068 A51 1.82418 -0.00002 0.00000 -0.00706 -0.00706 1.81713 D1 -1.22237 -0.00001 0.00000 -0.00132 -0.00132 -1.22369 D2 -1.33490 0.00000 0.00000 -0.00217 -0.00217 -1.33707 D3 -3.01242 0.00000 0.00000 -0.00131 -0.00131 -3.01373 D4 0.56816 -0.00001 0.00000 -0.00196 -0.00196 0.56620 D5 0.95824 0.00000 0.00000 -0.00130 -0.00130 0.95693 D6 0.84570 0.00001 0.00000 -0.00214 -0.00215 0.84356 D7 -0.83181 0.00000 0.00000 -0.00129 -0.00129 -0.83310 D8 2.74877 0.00000 0.00000 -0.00193 -0.00194 2.74683 D9 2.95544 0.00000 0.00000 -0.00130 -0.00131 2.95414 D10 2.84291 0.00000 0.00000 -0.00215 -0.00215 2.84076 D11 1.16540 0.00000 0.00000 -0.00129 -0.00129 1.16411 D12 -1.53721 0.00000 0.00000 -0.00194 -0.00194 -1.53915 D13 0.00162 -0.00001 0.00000 0.00189 0.00189 0.00351 D14 2.16168 0.00000 0.00000 0.00268 0.00268 2.16437 D15 -2.08755 0.00001 0.00000 0.00264 0.00264 -2.08491 D16 -2.15818 -0.00001 0.00000 0.00225 0.00225 -2.15593 D17 0.00189 -0.00001 0.00000 0.00304 0.00304 0.00493 D18 2.03584 0.00000 0.00000 0.00300 0.00300 2.03884 D19 2.09098 -0.00001 0.00000 0.00215 0.00215 2.09313 D20 -2.03214 0.00000 0.00000 0.00294 0.00294 -2.02920 D21 0.00181 0.00000 0.00000 0.00290 0.00290 0.00471 D22 -1.77240 -0.00001 0.00000 -0.00271 -0.00270 -1.77510 D23 0.41880 0.00001 0.00000 -0.00268 -0.00267 0.41613 D24 2.49089 0.00000 0.00000 -0.00279 -0.00279 2.48810 D25 1.13350 -0.00001 0.00000 0.00244 0.00243 1.13593 D26 -0.90090 -0.00001 0.00000 0.00281 0.00281 -0.89809 D27 -3.11308 0.00000 0.00000 0.00232 0.00232 -3.11076 D28 1.13571 0.00000 0.00000 0.00270 0.00270 1.13841 D29 -0.98589 0.00002 0.00000 0.00262 0.00262 -0.98327 D30 -3.02029 0.00002 0.00000 0.00300 0.00300 -3.01729 D31 -0.60071 0.00001 0.00000 0.00129 0.00129 -0.59942 D32 2.78397 0.00000 0.00000 -0.00033 -0.00033 2.78364 D33 1.13811 0.00001 0.00000 -0.00058 -0.00058 1.13753 D34 -1.76039 -0.00001 0.00000 -0.00220 -0.00220 -1.76260 D35 1.55521 0.00001 0.00000 -0.00045 -0.00046 1.55476 D36 -1.34330 0.00000 0.00000 -0.00208 -0.00208 -1.34538 D37 2.99584 0.00001 0.00000 0.00057 0.00057 2.99641 D38 0.09733 0.00000 0.00000 -0.00106 -0.00106 0.09628 D39 3.01064 0.00003 0.00000 0.00108 0.00108 3.01171 D40 0.83001 0.00002 0.00000 0.00046 0.00046 0.83047 D41 -1.16723 0.00002 0.00000 0.00045 0.00045 -1.16679 D42 -0.57090 0.00003 0.00000 -0.00126 -0.00126 -0.57215 D43 -2.75152 0.00002 0.00000 -0.00188 -0.00187 -2.75339 D44 1.53442 0.00002 0.00000 -0.00189 -0.00189 1.53253 D45 -2.78325 0.00000 0.00000 0.00087 0.00087 -2.78238 D46 0.60180 -0.00002 0.00000 0.00058 0.00058 0.60238 D47 -0.09762 -0.00001 0.00000 -0.00163 -0.00163 -0.09924 D48 -2.99575 -0.00003 0.00000 -0.00192 -0.00192 -2.99767 D49 -1.39796 0.00003 0.00000 -0.00177 -0.00177 -1.39972 D50 0.79359 0.00006 0.00000 -0.00105 -0.00105 0.79254 D51 2.81328 0.00004 0.00000 -0.00146 -0.00146 2.81183 D52 1.27011 0.00001 0.00000 0.00034 0.00034 1.27045 D53 -0.08026 0.00003 0.00000 0.00274 0.00274 -0.07752 D54 1.78869 0.00002 0.00000 0.00317 0.00317 1.79186 D55 2.24028 -0.00002 0.00000 -0.00345 -0.00345 2.23682 D56 -0.31959 0.00000 0.00000 0.00085 0.00084 -0.31874 D57 -1.56269 -0.00002 0.00000 -0.00173 -0.00174 -1.56443 D58 1.76497 0.00001 0.00000 0.00165 0.00165 1.76662 D59 -2.01024 -0.00002 0.00000 -0.00166 -0.00166 -2.01190 D60 -0.00051 0.00002 0.00000 0.00337 0.00337 0.00286 D61 2.50747 0.00000 0.00000 0.00005 0.00006 2.50752 D62 -2.50841 0.00001 0.00000 0.00162 0.00162 -2.50679 D63 -0.00044 -0.00001 0.00000 -0.00169 -0.00169 -0.00213 D64 1.91015 -0.00001 0.00000 0.00359 0.00358 1.91373 D65 -2.69624 0.00001 0.00000 0.00404 0.00404 -2.69220 D66 -0.09911 0.00001 0.00000 0.00543 0.00543 -0.09368 D67 1.60664 0.00004 0.00000 -0.00026 -0.00026 1.60639 D68 0.09981 0.00001 0.00000 -0.00274 -0.00275 0.09706 D69 -2.07933 0.00001 0.00000 -0.00354 -0.00354 -2.08287 D70 2.69702 -0.00002 0.00000 -0.00603 -0.00603 2.69099 D71 -0.00020 -0.00001 0.00000 -0.00073 -0.00073 -0.00093 D72 2.89956 0.00001 0.00000 0.00089 0.00089 2.90044 D73 -2.89962 -0.00002 0.00000 -0.00102 -0.00102 -2.90064 D74 0.00014 -0.00001 0.00000 0.00059 0.00059 0.00074 D75 -1.65098 -0.00003 0.00000 0.00437 0.00437 -1.64660 D76 2.54970 -0.00002 0.00000 0.00435 0.00435 2.55404 D77 0.43449 -0.00002 0.00000 0.00472 0.00472 0.43922 D78 -0.15937 0.00000 0.00000 0.00607 0.00607 -0.15331 D79 -2.24189 0.00001 0.00000 0.00604 0.00604 -2.23584 D80 1.92610 0.00000 0.00000 0.00642 0.00642 1.93251 D81 0.15913 -0.00001 0.00000 -0.00710 -0.00710 0.15203 D82 2.24169 0.00000 0.00000 -0.00706 -0.00706 2.23463 D83 -1.92646 0.00000 0.00000 -0.00725 -0.00725 -1.93372 D84 -1.57783 0.00003 0.00000 0.00220 0.00219 -1.57563 D85 0.48096 0.00002 0.00000 0.00236 0.00235 0.48331 D86 2.59305 0.00002 0.00000 0.00237 0.00236 2.59541 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014785 0.001800 NO RMS Displacement 0.002472 0.001200 NO Predicted change in Energy=-4.607685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668929 -0.342225 1.630150 2 6 0 1.011426 -1.378033 0.578959 3 6 0 1.354861 1.179747 -0.309829 4 6 0 0.867636 1.117968 1.123666 5 1 0 -0.352251 -0.510464 1.989322 6 1 0 1.321134 -0.517426 2.497039 7 1 0 -0.049221 1.709155 1.224595 8 1 0 1.615913 1.620984 1.751820 9 6 0 -0.830551 -0.867483 -0.733195 10 1 0 -0.654678 -1.777471 -1.282327 11 6 0 -0.650373 0.433384 -1.186096 12 1 0 -0.307996 0.739675 -2.160537 13 1 0 1.388570 2.174658 -0.751494 14 1 0 0.772038 -2.408111 0.839198 15 6 0 2.190155 0.190122 -0.805839 16 1 0 2.803328 0.379027 -1.684885 17 6 0 2.012432 -1.129188 -0.347684 18 1 0 2.489701 -1.953232 -0.874534 19 8 0 -1.649747 1.242329 -0.650378 20 8 0 -1.945731 -0.907187 0.100254 21 6 0 -2.391184 0.436417 0.260514 22 1 0 -3.462481 0.502977 0.028796 23 1 0 -2.207206 0.770937 1.290698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514993 0.000000 3 C 2.559379 2.729493 0.000000 4 C 1.558260 2.558789 1.515293 0.000000 5 H 1.095499 2.145091 3.325229 2.211171 0.000000 6 H 1.098892 2.124992 3.280251 2.183193 1.748726 7 H 2.210967 3.327544 2.146201 1.095589 2.367138 8 H 2.183065 3.276448 2.124438 1.098873 2.910868 9 C 2.847759 2.318467 3.024304 3.205275 2.787173 10 H 3.506335 2.529791 3.705285 4.060765 3.521428 11 C 3.205210 3.026257 2.312113 2.847456 3.326110 12 H 4.061305 3.705456 2.526633 3.508733 4.334299 13 H 3.539041 3.812343 1.089060 2.214540 4.213361 14 H 2.214525 1.089078 3.812174 3.538827 2.487544 15 C 2.920884 2.401287 1.386760 2.516535 3.842861 16 H 4.008156 3.379817 2.151740 3.490114 4.924294 17 C 2.517168 1.386580 2.401045 2.919784 3.381737 18 H 3.490558 2.151463 3.379692 4.007015 4.284851 19 O 3.617718 3.931846 3.024493 3.082193 3.424003 20 O 3.081593 3.032430 3.926496 3.614369 2.503028 21 C 3.441871 3.869288 3.861435 3.439397 2.835949 22 H 4.510793 4.884334 4.876420 4.508532 3.813693 23 H 3.102662 3.935001 3.926466 3.098868 2.360280 6 7 8 9 10 6 H 0.000000 7 H 2.907688 0.000000 8 H 2.283647 1.748831 0.000000 9 C 3.897011 3.329036 4.284035 0.000000 10 H 4.446926 4.336796 5.090297 1.077291 0.000000 11 C 4.284433 2.792921 3.895869 1.389186 2.212953 12 H 5.091894 3.530720 4.447996 2.212087 2.688395 13 H 4.219577 2.487743 2.573872 3.765561 4.480621 14 H 2.573836 4.216026 4.216469 2.722911 2.633266 15 C 3.487811 3.383036 2.986426 3.201323 3.491638 16 H 4.526479 4.286181 3.842310 3.957850 4.095161 17 C 2.990751 3.844303 3.482612 2.880913 2.899535 18 H 3.846374 4.926008 4.520648 3.496127 3.175580 19 O 4.672163 2.509011 4.071667 2.264784 3.241715 20 O 4.070491 3.421424 4.669543 1.392781 2.082244 21 C 4.437698 2.834450 4.436668 2.263446 3.208911 22 H 5.478724 3.812499 5.478033 3.063633 3.847498 23 H 3.945164 2.354044 3.943533 2.945461 3.940201 11 12 13 14 15 11 C 0.000000 12 H 1.077299 0.000000 13 H 2.716285 2.631143 0.000000 14 H 3.768178 4.480340 4.890008 0.000000 15 C 2.876174 2.894473 2.140999 3.386446 0.000000 16 H 3.489957 3.168067 2.469220 4.273789 1.088296 17 C 3.199234 3.487617 3.386394 2.140773 1.407860 18 H 3.956397 4.090558 4.274003 2.468635 2.165274 19 O 1.392887 2.081715 3.179753 4.627050 3.984490 20 O 2.264902 3.241221 4.619611 3.191407 4.373860 21 C 2.263429 3.208291 4.281610 4.293272 4.710249 22 H 3.064108 3.847075 5.189997 5.202147 5.722481 23 H 2.944856 3.939417 4.366988 4.380193 4.906078 16 17 18 19 20 16 H 0.000000 17 C 2.165257 0.000000 18 H 2.488868 1.088304 0.000000 19 O 4.652459 4.373474 5.234204 0.000000 20 O 5.233988 3.989610 4.660202 2.295970 0.000000 21 C 5.547146 4.713052 5.551739 1.424412 1.424565 22 H 6.497109 5.725415 6.502111 2.072179 2.072245 23 H 5.840645 4.909187 5.845534 2.073825 2.074036 21 22 23 21 C 0.000000 22 H 1.098090 0.000000 23 H 1.098649 1.799976 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793333 0.786482 1.412656 2 6 0 -1.198421 1.364614 0.072182 3 6 0 -1.189906 -1.364840 0.084136 4 6 0 -0.791144 -0.771758 1.420308 5 1 0 0.180121 1.193911 1.706777 6 1 0 -1.507300 1.151946 2.163822 7 1 0 0.182199 -1.173169 1.723273 8 1 0 -1.507655 -1.131688 2.171697 9 6 0 0.758746 0.692195 -0.973112 10 1 0 0.506702 1.339614 -1.796447 11 6 0 0.757661 -0.696981 -0.967916 12 1 0 0.506641 -1.348769 -1.788121 13 1 0 -1.082397 -2.445270 -0.000509 14 1 0 -1.096368 2.444664 -0.023561 15 6 0 -2.108058 -0.710475 -0.723271 16 1 0 -2.646548 -1.255958 -1.495840 17 6 0 -2.111860 0.697365 -0.729698 18 1 0 -2.653840 1.232875 -1.506803 19 8 0 1.815094 -1.148111 -0.181501 20 8 0 1.815044 1.147850 -0.187966 21 6 0 2.406384 0.001481 0.416633 22 1 0 3.488963 0.001021 0.232724 23 1 0 2.207957 0.004423 1.497211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105112 1.0126650 0.9484241 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 650.5186348940 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000678 -0.000169 -0.000134 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488667635 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000024320 0.000027053 -0.000010432 2 6 -0.000013952 0.000044461 -0.000034031 3 6 -0.000037110 -0.000143584 0.000082673 4 6 0.000008372 -0.000005419 0.000038422 5 1 -0.000044585 0.000039403 0.000027988 6 1 0.000002534 -0.000005549 0.000000292 7 1 0.000026441 -0.000013981 -0.000049020 8 1 -0.000020528 0.000017519 0.000014978 9 6 0.000076398 -0.000045054 0.000040700 10 1 0.000007679 0.000002832 0.000033842 11 6 -0.000006807 0.000069881 -0.000122716 12 1 0.000036337 0.000013824 -0.000013498 13 1 -0.000028570 -0.000005311 -0.000032173 14 1 -0.000017258 0.000006240 -0.000009429 15 6 -0.000003509 -0.000116132 0.000019327 16 1 0.000002751 -0.000003109 0.000001517 17 6 0.000020638 0.000111175 -0.000027218 18 1 -0.000015471 0.000004604 -0.000015667 19 8 -0.000109861 0.000053761 0.000081735 20 8 0.000016486 -0.000015814 0.000002810 21 6 0.000041485 0.000014674 -0.000025839 22 1 -0.000004111 -0.000001395 -0.000001650 23 1 0.000038320 -0.000050079 -0.000002609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143584 RMS 0.000044266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183888 RMS 0.000027488 Search for a saddle point. Step number 23 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 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03188 0.00071 0.00098 0.00312 0.00450 Eigenvalues --- 0.00673 0.00834 0.01066 0.01221 0.01484 Eigenvalues --- 0.01668 0.01872 0.02069 0.02256 0.02324 Eigenvalues --- 0.02721 0.03055 0.03364 0.03560 0.03939 Eigenvalues --- 0.04525 0.04772 0.05044 0.05919 0.06081 Eigenvalues --- 0.06345 0.06443 0.06544 0.07463 0.07849 Eigenvalues --- 0.08099 0.10415 0.10671 0.11336 0.12172 Eigenvalues --- 0.12622 0.14921 0.15212 0.17442 0.18565 Eigenvalues --- 0.20354 0.22322 0.23856 0.25465 0.26984 Eigenvalues --- 0.28167 0.28664 0.29113 0.30098 0.30805 Eigenvalues --- 0.31212 0.31590 0.32855 0.33196 0.34585 Eigenvalues --- 0.34780 0.35265 0.35921 0.36267 0.41273 Eigenvalues --- 0.46073 0.52433 0.53701 Eigenvectors required to have negative eigenvalues: R5 D61 D62 D69 D65 1 0.46667 0.24401 -0.23327 0.20776 -0.20071 D42 D70 D58 D44 D46 1 0.18667 0.18423 -0.17909 0.17586 -0.17224 RFO step: Lambda0=5.340228885D-08 Lambda=-2.97187713D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332557 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86292 0.00001 0.00000 0.00030 0.00030 2.86322 R2 2.94469 -0.00006 0.00000 -0.00011 -0.00011 2.94457 R3 2.07019 0.00001 0.00000 0.00006 0.00005 2.07025 R4 2.07660 0.00000 0.00000 -0.00002 -0.00002 2.07659 R5 4.38127 0.00000 0.00000 -0.00723 -0.00723 4.37403 R6 4.78061 -0.00002 0.00000 -0.00465 -0.00465 4.77596 R7 2.05806 -0.00001 0.00000 0.00000 0.00000 2.05806 R8 2.62026 -0.00003 0.00000 0.00010 0.00011 2.62036 R9 2.86349 -0.00003 0.00000 -0.00035 -0.00035 2.86314 R10 2.05802 0.00001 0.00000 0.00000 0.00000 2.05803 R11 2.62060 -0.00001 0.00000 -0.00035 -0.00035 2.62024 R12 2.07036 -0.00001 0.00000 -0.00002 -0.00002 2.07034 R13 2.07657 0.00000 0.00000 0.00004 0.00004 2.07661 R14 4.46028 -0.00004 0.00000 -0.02459 -0.02459 4.43569 R15 4.74134 -0.00002 0.00000 -0.00152 -0.00152 4.73982 R16 2.03579 -0.00001 0.00000 0.00000 0.00000 2.03578 R17 2.62518 0.00010 0.00000 0.00005 0.00004 2.62523 R18 2.63198 -0.00001 0.00000 0.00034 0.00035 2.63232 R19 4.97615 -0.00001 0.00000 -0.00550 -0.00549 4.97066 R20 2.03580 0.00003 0.00000 -0.00010 -0.00010 2.03570 R21 2.63217 0.00007 0.00000 -0.00019 -0.00019 2.63199 R22 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R23 2.66047 -0.00018 0.00000 0.00000 0.00001 2.66048 R24 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05658 R25 2.69175 -0.00003 0.00000 0.00012 0.00012 2.69187 R26 2.69204 0.00000 0.00000 -0.00023 -0.00023 2.69181 R27 2.07509 0.00000 0.00000 -0.00026 -0.00026 2.07483 R28 2.07615 0.00000 0.00000 0.00006 0.00007 2.07622 A1 1.96744 -0.00002 0.00000 0.00019 0.00020 1.96763 A2 1.91052 0.00001 0.00000 0.00058 0.00057 1.91109 A3 1.87988 0.00001 0.00000 -0.00059 -0.00059 1.87929 A4 1.94910 0.00000 0.00000 -0.00016 -0.00016 1.94893 A5 1.90723 0.00001 0.00000 -0.00002 -0.00003 1.90721 A6 1.84431 0.00000 0.00000 -0.00003 -0.00003 1.84429 A7 1.63336 0.00001 0.00000 0.00303 0.00303 1.63639 A8 2.05960 0.00000 0.00000 0.00387 0.00386 2.06346 A9 2.01659 -0.00002 0.00000 -0.00026 -0.00026 2.01633 A10 2.09926 0.00004 0.00000 -0.00073 -0.00074 2.09852 A11 1.74049 0.00001 0.00000 -0.00151 -0.00151 1.73898 A12 1.72724 -0.00002 0.00000 0.00044 0.00045 1.72769 A13 1.58289 -0.00003 0.00000 -0.00118 -0.00118 1.58171 A14 2.08073 -0.00002 0.00000 0.00013 0.00013 2.08086 A15 2.01623 -0.00002 0.00000 0.00030 0.00030 2.01653 A16 2.09780 0.00007 0.00000 0.00102 0.00102 2.09882 A17 2.08086 -0.00005 0.00000 0.00005 0.00004 2.08091 A18 1.96784 -0.00006 0.00000 -0.00031 -0.00032 1.96752 A19 1.94872 0.00002 0.00000 0.00031 0.00031 1.94902 A20 1.90708 0.00002 0.00000 0.00009 0.00010 1.90718 A21 1.91159 0.00001 0.00000 -0.00060 -0.00059 1.91100 A22 1.87881 0.00004 0.00000 0.00070 0.00070 1.87951 A23 1.84439 -0.00002 0.00000 -0.00016 -0.00016 1.84423 A24 2.15576 0.00000 0.00000 -0.00033 -0.00034 2.15542 A25 1.94400 0.00004 0.00000 0.00300 0.00299 1.94699 A26 1.86260 0.00003 0.00000 0.00169 0.00168 1.86428 A27 1.86626 -0.00002 0.00000 -0.00024 -0.00023 1.86603 A28 2.21886 0.00002 0.00000 -0.00059 -0.00059 2.21827 A29 1.99508 -0.00001 0.00000 -0.00070 -0.00070 1.99438 A30 1.90248 0.00000 0.00000 -0.00032 -0.00032 1.90216 A31 1.45058 0.00001 0.00000 -0.00215 -0.00215 1.44843 A32 2.21724 0.00003 0.00000 0.00142 0.00142 2.21866 A33 1.90223 -0.00004 0.00000 0.00014 0.00014 1.90236 A34 1.99412 0.00002 0.00000 0.00042 0.00042 1.99454 A35 2.09949 0.00002 0.00000 -0.00016 -0.00016 2.09933 A36 2.06724 -0.00002 0.00000 0.00035 0.00035 2.06759 A37 2.09052 0.00000 0.00000 -0.00006 -0.00006 2.09047 A38 2.06780 -0.00002 0.00000 -0.00050 -0.00050 2.06730 A39 2.09929 0.00001 0.00000 0.00019 0.00019 2.09947 A40 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A41 1.50854 -0.00002 0.00000 -0.00094 -0.00095 1.50759 A42 1.53022 -0.00001 0.00000 -0.00098 -0.00098 1.52923 A43 1.86589 0.00001 0.00000 -0.00056 -0.00057 1.86532 A44 1.86586 0.00002 0.00000 -0.00055 -0.00056 1.86530 A45 1.87436 0.00002 0.00000 -0.00017 -0.00018 1.87418 A46 1.91621 -0.00002 0.00000 -0.00006 -0.00006 1.91615 A47 1.91792 0.00001 0.00000 -0.00007 -0.00005 1.91787 A48 1.91611 0.00001 0.00000 0.00007 0.00008 1.91619 A49 1.91803 -0.00002 0.00000 -0.00007 -0.00007 1.91797 A50 1.92068 0.00000 0.00000 0.00028 0.00027 1.92095 A51 1.81713 0.00003 0.00000 0.00874 0.00875 1.82588 D1 -1.22369 0.00002 0.00000 0.00144 0.00144 -1.22226 D2 -1.33707 0.00001 0.00000 0.00277 0.00278 -1.33430 D3 -3.01373 0.00001 0.00000 0.00165 0.00165 -3.01207 D4 0.56620 0.00001 0.00000 0.00367 0.00367 0.56988 D5 0.95693 0.00001 0.00000 0.00180 0.00180 0.95874 D6 0.84356 0.00000 0.00000 0.00314 0.00314 0.84670 D7 -0.83310 0.00000 0.00000 0.00202 0.00201 -0.83108 D8 2.74683 -0.00001 0.00000 0.00404 0.00404 2.75087 D9 2.95414 0.00001 0.00000 0.00175 0.00175 2.95588 D10 2.84076 0.00000 0.00000 0.00308 0.00308 2.84384 D11 1.16411 0.00000 0.00000 0.00196 0.00196 1.16607 D12 -1.53915 0.00000 0.00000 0.00398 0.00398 -1.53517 D13 0.00351 0.00000 0.00000 -0.00421 -0.00421 -0.00070 D14 2.16437 -0.00001 0.00000 -0.00500 -0.00500 2.15937 D15 -2.08491 -0.00002 0.00000 -0.00496 -0.00496 -2.08987 D16 -2.15593 0.00001 0.00000 -0.00499 -0.00499 -2.16091 D17 0.00493 0.00000 0.00000 -0.00579 -0.00578 -0.00084 D18 2.03884 -0.00001 0.00000 -0.00574 -0.00574 2.03310 D19 2.09313 0.00001 0.00000 -0.00484 -0.00484 2.08829 D20 -2.02920 -0.00001 0.00000 -0.00564 -0.00563 -2.03483 D21 0.00471 -0.00001 0.00000 -0.00559 -0.00559 -0.00088 D22 -1.77510 0.00002 0.00000 0.00461 0.00462 -1.77048 D23 0.41613 0.00000 0.00000 0.00517 0.00518 0.42131 D24 2.48810 0.00001 0.00000 0.00504 0.00504 2.49315 D25 1.13593 0.00001 0.00000 -0.00365 -0.00365 1.13227 D26 -0.89809 0.00001 0.00000 -0.00400 -0.00399 -0.90208 D27 -3.11076 -0.00001 0.00000 -0.00348 -0.00348 -3.11424 D28 1.13841 -0.00001 0.00000 -0.00382 -0.00382 1.13459 D29 -0.98327 -0.00003 0.00000 -0.00365 -0.00365 -0.98692 D30 -3.01729 -0.00004 0.00000 -0.00400 -0.00399 -3.02128 D31 -0.59942 -0.00001 0.00000 -0.00199 -0.00199 -0.60141 D32 2.78364 0.00001 0.00000 -0.00049 -0.00048 2.78315 D33 1.13753 -0.00001 0.00000 0.00169 0.00169 1.13922 D34 -1.76260 0.00001 0.00000 0.00320 0.00319 -1.75940 D35 1.55476 -0.00001 0.00000 0.00162 0.00161 1.55637 D36 -1.34538 0.00001 0.00000 0.00312 0.00312 -1.34226 D37 2.99641 -0.00002 0.00000 0.00021 0.00021 2.99662 D38 0.09628 0.00000 0.00000 0.00172 0.00172 0.09799 D39 3.01171 -0.00002 0.00000 0.00041 0.00041 3.01212 D40 0.83047 -0.00001 0.00000 0.00069 0.00069 0.83117 D41 -1.16679 -0.00001 0.00000 0.00081 0.00081 -1.16598 D42 -0.57215 -0.00002 0.00000 0.00363 0.00363 -0.56853 D43 -2.75339 -0.00001 0.00000 0.00390 0.00391 -2.74948 D44 1.53253 -0.00001 0.00000 0.00403 0.00403 1.53656 D45 -2.78238 0.00001 0.00000 -0.00135 -0.00135 -2.78373 D46 0.60238 0.00003 0.00000 -0.00196 -0.00196 0.60042 D47 -0.09924 0.00002 0.00000 0.00206 0.00206 -0.09718 D48 -2.99767 0.00003 0.00000 0.00145 0.00145 -2.99622 D49 -1.39972 -0.00001 0.00000 0.00399 0.00399 -1.39573 D50 0.79254 -0.00007 0.00000 0.00336 0.00336 0.79590 D51 2.81183 -0.00003 0.00000 0.00381 0.00381 2.81564 D52 1.27045 -0.00003 0.00000 -0.00261 -0.00261 1.26784 D53 -0.07752 -0.00007 0.00000 -0.00425 -0.00425 -0.08176 D54 1.79186 -0.00006 0.00000 -0.00467 -0.00468 1.78718 D55 2.23682 0.00003 0.00000 0.00430 0.00430 2.24112 D56 -0.31874 0.00001 0.00000 -0.00148 -0.00148 -0.32023 D57 -1.56443 0.00002 0.00000 0.00135 0.00135 -1.56309 D58 1.76662 0.00000 0.00000 -0.00132 -0.00132 1.76530 D59 -2.01190 0.00002 0.00000 0.00205 0.00206 -2.00984 D60 0.00286 -0.00002 0.00000 -0.00381 -0.00381 -0.00095 D61 2.50752 0.00000 0.00000 -0.00043 -0.00043 2.50709 D62 -2.50679 -0.00001 0.00000 -0.00087 -0.00088 -2.50767 D63 -0.00213 0.00002 0.00000 0.00250 0.00250 0.00038 D64 1.91373 0.00001 0.00000 -0.00528 -0.00529 1.90844 D65 -2.69220 -0.00001 0.00000 -0.00447 -0.00448 -2.69667 D66 -0.09368 -0.00001 0.00000 -0.00697 -0.00697 -0.10065 D67 1.60639 -0.00003 0.00000 0.00172 0.00172 1.60810 D68 0.09706 -0.00001 0.00000 0.00299 0.00299 0.10005 D69 -2.08287 -0.00001 0.00000 0.00504 0.00504 -2.07783 D70 2.69099 0.00001 0.00000 0.00632 0.00632 2.69731 D71 -0.00093 0.00001 0.00000 0.00137 0.00137 0.00044 D72 2.90044 -0.00001 0.00000 -0.00010 -0.00010 2.90034 D73 -2.90064 0.00002 0.00000 0.00078 0.00078 -2.89986 D74 0.00074 0.00000 0.00000 -0.00069 -0.00069 0.00004 D75 -1.64660 0.00003 0.00000 -0.00600 -0.00600 -1.65260 D76 2.55404 0.00002 0.00000 -0.00595 -0.00595 2.54809 D77 0.43922 0.00002 0.00000 -0.00622 -0.00622 0.43300 D78 -0.15331 0.00000 0.00000 -0.00725 -0.00725 -0.16056 D79 -2.23584 -0.00001 0.00000 -0.00721 -0.00721 -2.24305 D80 1.93251 -0.00001 0.00000 -0.00747 -0.00747 1.92504 D81 0.15203 0.00001 0.00000 0.00875 0.00875 0.16078 D82 2.23463 0.00001 0.00000 0.00862 0.00862 2.24325 D83 -1.93372 0.00000 0.00000 0.00897 0.00896 -1.92475 D84 -1.57563 -0.00003 0.00000 -0.00109 -0.00110 -1.57673 D85 0.48331 -0.00001 0.00000 -0.00138 -0.00140 0.48192 D86 2.59541 -0.00002 0.00000 -0.00116 -0.00117 2.59424 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.016381 0.001800 NO RMS Displacement 0.003326 0.001200 NO Predicted change in Energy=-1.459575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667611 -0.340047 1.629806 2 6 0 1.007412 -1.376583 0.578231 3 6 0 1.357879 1.180475 -0.309151 4 6 0 0.867166 1.119859 1.123010 5 1 0 -0.353075 -0.506773 1.991167 6 1 0 1.321367 -0.516112 2.495341 7 1 0 -0.050159 1.710881 1.220454 8 1 0 1.613180 1.623778 1.753171 9 6 0 -0.829112 -0.867676 -0.735447 10 1 0 -0.651564 -1.776492 -1.285976 11 6 0 -0.651718 0.433963 -1.187299 12 1 0 -0.307498 0.743189 -2.160106 13 1 0 1.393000 2.174929 -0.751736 14 1 0 0.765639 -2.406060 0.838635 15 6 0 2.191027 0.189071 -0.804698 16 1 0 2.805340 0.376892 -1.683190 17 6 0 2.010515 -1.129960 -0.346820 18 1 0 2.486243 -1.954862 -0.873704 19 8 0 -1.652580 1.240455 -0.650920 20 8 0 -1.946234 -0.910620 0.095544 21 6 0 -2.389367 0.432830 0.262327 22 1 0 -3.461831 0.501161 0.037271 23 1 0 -2.198537 0.764260 1.292302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515151 0.000000 3 C 2.558908 2.729252 0.000000 4 C 1.558200 2.559038 1.515110 0.000000 5 H 1.095527 2.145666 3.326504 2.211021 0.000000 6 H 1.098883 2.124685 3.277943 2.183114 1.748723 7 H 2.211124 3.326160 2.145598 1.095577 2.367223 8 H 2.183100 3.278659 2.124821 1.098896 2.908960 9 C 2.848332 2.314639 3.026479 3.206480 2.791287 10 H 3.507903 2.527330 3.706171 4.061847 3.527173 11 C 3.205589 3.024547 2.316658 2.848682 3.328186 12 H 4.060502 3.704176 2.527990 3.507217 4.335615 13 H 3.538790 3.811919 1.089061 2.214577 4.214715 14 H 2.214492 1.089077 3.812007 3.538825 2.487397 15 C 2.920201 2.400981 1.386573 2.516949 3.843633 16 H 4.007472 3.379533 2.151482 3.490455 4.925175 17 C 2.516825 1.386636 2.401138 2.920502 3.382470 18 H 3.490360 2.151619 3.379684 4.007766 4.285578 19 O 3.617041 3.928773 3.030390 3.083909 3.423762 20 O 3.084104 3.028883 3.931108 3.618528 2.508911 21 C 3.436925 3.861591 3.863601 3.437702 2.831648 22 H 4.505118 4.877775 4.879659 4.505755 3.807625 23 H 3.090018 3.920615 3.922497 3.090897 2.347269 6 7 8 9 10 6 H 0.000000 7 H 2.909625 0.000000 8 H 2.283659 1.748734 0.000000 9 C 3.896940 3.328855 4.285481 0.000000 10 H 4.447400 4.336549 5.091887 1.077290 0.000000 11 C 4.284570 2.790998 3.897664 1.389210 2.212657 12 H 5.090405 3.525740 4.447266 2.212832 2.689104 13 H 4.217860 2.487485 2.574258 3.767690 4.481002 14 H 2.573988 4.214323 4.218329 2.718012 2.630360 15 C 3.484802 3.382316 2.989145 3.200429 3.489325 16 H 4.523245 4.285388 3.845068 3.956818 4.092069 17 C 2.988246 3.843580 3.485816 2.878073 2.895977 18 H 3.844138 4.925090 4.524310 3.491800 3.169798 19 O 4.672135 2.508206 4.073300 2.264831 3.241497 20 O 4.073312 3.425316 4.673363 1.392965 2.081947 21 C 4.433553 2.832546 4.434113 2.263022 3.209098 22 H 5.473201 3.808261 5.473602 3.066271 3.851790 23 H 3.934003 2.348783 3.934508 2.941141 3.936505 11 12 13 14 15 11 C 0.000000 12 H 1.077248 0.000000 13 H 2.720579 2.631554 0.000000 14 H 3.765507 4.479045 4.889614 0.000000 15 C 2.878811 2.895998 2.140861 3.386293 0.000000 16 H 3.492909 3.170392 2.468856 4.273735 1.088304 17 C 3.199961 3.488536 3.386381 2.140901 1.407863 18 H 3.956214 4.091370 4.273785 2.469041 2.165263 19 O 1.392787 2.081864 3.187312 4.622081 3.987777 20 O 2.264809 3.241681 4.624822 3.184773 4.374549 21 C 2.262927 3.209156 4.285969 4.283164 4.709349 22 H 3.066076 3.851865 5.195519 5.192843 5.723732 23 H 2.941117 3.936445 4.366602 4.363839 4.898625 16 17 18 19 20 16 H 0.000000 17 C 2.165233 0.000000 18 H 2.488809 1.088295 0.000000 19 O 4.656648 4.373741 5.233502 0.000000 20 O 5.234409 3.987438 4.655828 2.295771 0.000000 21 C 5.547355 4.708752 5.546460 1.424477 1.424444 22 H 6.500220 5.723168 6.499347 2.072089 2.072089 23 H 5.834586 4.898053 5.833728 2.073872 2.073912 21 22 23 21 C 0.000000 22 H 1.097951 0.000000 23 H 1.098686 1.800065 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791993 0.776479 1.418023 2 6 0 -1.192594 1.364620 0.080379 3 6 0 -1.195364 -1.364628 0.076023 4 6 0 -0.793033 -0.781719 1.415390 5 1 0 0.181426 1.179779 1.717995 6 1 0 -1.507529 1.138431 2.169384 7 1 0 0.180108 -1.187439 1.713177 8 1 0 -1.508406 -1.145226 2.166174 9 6 0 0.758811 0.696220 -0.969771 10 1 0 0.506913 1.347466 -1.790123 11 6 0 0.758408 -0.692988 -0.972109 12 1 0 0.505436 -1.341634 -1.794134 13 1 0 -1.090835 -2.444711 -0.016434 14 1 0 -1.086404 2.444894 -0.008050 15 6 0 -2.110023 -0.701667 -0.728009 16 1 0 -2.650052 -1.240367 -1.504267 17 6 0 -2.108872 0.706194 -0.725641 18 1 0 -2.648028 1.248437 -1.500025 19 8 0 1.815725 -1.148003 -0.187955 20 8 0 1.816897 1.147765 -0.184331 21 6 0 2.403375 -0.001355 0.419497 22 1 0 3.487092 -0.001651 0.243274 23 1 0 2.197006 -0.003009 1.498627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098564 1.0127383 0.9487065 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 650.5280273892 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003112 0.000167 0.000672 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668862 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000009483 0.000008409 0.000004973 2 6 0.000017294 0.000006228 0.000000080 3 6 -0.000007596 -0.000062834 0.000020495 4 6 0.000001706 0.000010509 0.000004117 5 1 -0.000008842 -0.000006333 0.000002840 6 1 -0.000004571 0.000002303 0.000004916 7 1 0.000009433 -0.000014917 -0.000000224 8 1 -0.000002806 0.000003803 -0.000000936 9 6 0.000008379 -0.000009484 -0.000002331 10 1 -0.000003502 0.000002835 0.000009831 11 6 0.000012323 0.000024953 -0.000047653 12 1 -0.000001299 0.000000085 -0.000005600 13 1 -0.000006968 -0.000001341 -0.000008126 14 1 0.000002348 0.000002721 -0.000006959 15 6 -0.000002002 -0.000057988 0.000023536 16 1 0.000000861 -0.000001430 0.000000756 17 6 0.000002487 0.000068805 -0.000017866 18 1 -0.000003998 0.000001562 -0.000002640 19 8 -0.000041723 0.000019386 0.000030485 20 8 0.000005034 0.000019261 0.000018495 21 6 0.000018629 -0.000012484 -0.000017332 22 1 -0.000000115 -0.000003540 -0.000006451 23 1 -0.000004553 -0.000000511 -0.000004406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068805 RMS 0.000018186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090276 RMS 0.000011142 Search for a saddle point. Step number 24 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 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03059 0.00094 0.00125 0.00277 0.00427 Eigenvalues --- 0.00643 0.00813 0.01068 0.01219 0.01476 Eigenvalues --- 0.01684 0.01879 0.02066 0.02263 0.02320 Eigenvalues --- 0.02742 0.03089 0.03358 0.03593 0.03943 Eigenvalues --- 0.04565 0.04760 0.05046 0.05911 0.06082 Eigenvalues --- 0.06346 0.06465 0.06540 0.07473 0.07857 Eigenvalues --- 0.08104 0.10426 0.10701 0.11336 0.12172 Eigenvalues --- 0.12648 0.14914 0.15220 0.17462 0.18568 Eigenvalues --- 0.20369 0.22320 0.23841 0.25470 0.26986 Eigenvalues --- 0.28186 0.28674 0.29112 0.30100 0.30807 Eigenvalues --- 0.31214 0.31590 0.32935 0.33198 0.34597 Eigenvalues --- 0.34778 0.35265 0.35922 0.36269 0.41271 Eigenvalues --- 0.46081 0.52430 0.53700 Eigenvectors required to have negative eigenvalues: R5 D62 D61 D69 D65 1 0.46075 -0.24111 0.23898 0.21349 -0.19517 D70 D58 D42 D44 D46 1 0.18991 -0.18799 0.18697 0.17537 -0.17497 RFO step: Lambda0=2.425878080D-09 Lambda=-2.87485132D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073422 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86322 0.00000 0.00000 -0.00005 -0.00005 2.86317 R2 2.94457 -0.00002 0.00000 -0.00003 -0.00003 2.94454 R3 2.07025 0.00001 0.00000 0.00006 0.00006 2.07030 R4 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R5 4.37403 0.00002 0.00000 0.00185 0.00185 4.37588 R6 4.77596 0.00000 0.00000 0.00077 0.00077 4.77673 R7 2.05806 -0.00001 0.00000 -0.00002 -0.00002 2.05804 R8 2.62036 -0.00001 0.00000 -0.00008 -0.00008 2.62029 R9 2.86314 -0.00001 0.00000 0.00002 0.00002 2.86316 R10 2.05803 0.00000 0.00000 0.00002 0.00002 2.05804 R11 2.62024 -0.00001 0.00000 0.00004 0.00004 2.62028 R12 2.07034 0.00000 0.00000 -0.00008 -0.00008 2.07026 R13 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R14 4.43569 0.00000 0.00000 0.00660 0.00660 4.44229 R15 4.73982 0.00000 0.00000 -0.00090 -0.00090 4.73893 R16 2.03578 0.00000 0.00000 -0.00004 -0.00004 2.03574 R17 2.62523 0.00003 0.00000 0.00004 0.00004 2.62526 R18 2.63232 0.00000 0.00000 -0.00011 -0.00011 2.63221 R19 4.97066 0.00000 0.00000 0.00080 0.00080 4.97146 R20 2.03570 0.00000 0.00000 0.00004 0.00004 2.03575 R21 2.63199 0.00002 0.00000 0.00025 0.00025 2.63224 R22 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R23 2.66048 -0.00009 0.00000 -0.00028 -0.00028 2.66019 R24 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R25 2.69187 -0.00001 0.00000 -0.00011 -0.00011 2.69176 R26 2.69181 -0.00002 0.00000 -0.00007 -0.00007 2.69174 R27 2.07483 0.00000 0.00000 0.00009 0.00009 2.07491 R28 2.07622 0.00000 0.00000 -0.00004 -0.00004 2.07618 A1 1.96763 -0.00001 0.00000 -0.00014 -0.00014 1.96750 A2 1.91109 0.00000 0.00000 -0.00006 -0.00006 1.91103 A3 1.87929 0.00001 0.00000 0.00016 0.00016 1.87945 A4 1.94893 0.00000 0.00000 0.00001 0.00001 1.94894 A5 1.90721 0.00000 0.00000 0.00006 0.00006 1.90727 A6 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84427 A7 1.63639 0.00000 0.00000 -0.00055 -0.00055 1.63585 A8 2.06346 0.00000 0.00000 -0.00071 -0.00071 2.06275 A9 2.01633 0.00000 0.00000 0.00014 0.00014 2.01647 A10 2.09852 0.00001 0.00000 0.00023 0.00023 2.09876 A11 1.73898 0.00000 0.00000 0.00025 0.00025 1.73923 A12 1.72769 0.00000 0.00000 -0.00038 -0.00038 1.72731 A13 1.58171 0.00000 0.00000 -0.00006 -0.00006 1.58165 A14 2.08086 -0.00001 0.00000 -0.00007 -0.00007 2.08079 A15 2.01653 -0.00001 0.00000 -0.00012 -0.00012 2.01641 A16 2.09882 0.00003 0.00000 0.00000 0.00000 2.09882 A17 2.08091 -0.00002 0.00000 -0.00010 -0.00010 2.08080 A18 1.96752 -0.00002 0.00000 -0.00002 -0.00002 1.96750 A19 1.94902 0.00000 0.00000 -0.00007 -0.00007 1.94895 A20 1.90718 0.00001 0.00000 0.00011 0.00011 1.90728 A21 1.91100 0.00001 0.00000 0.00000 0.00000 1.91099 A22 1.87951 0.00001 0.00000 -0.00004 -0.00004 1.87947 A23 1.84423 -0.00001 0.00000 0.00003 0.00003 1.84425 A24 2.15542 0.00000 0.00000 -0.00004 -0.00004 2.15538 A25 1.94699 0.00002 0.00000 0.00017 0.00017 1.94716 A26 1.86428 0.00001 0.00000 0.00013 0.00013 1.86441 A27 1.86603 -0.00001 0.00000 -0.00046 -0.00046 1.86557 A28 2.21827 0.00001 0.00000 0.00026 0.00026 2.21853 A29 1.99438 0.00000 0.00000 0.00010 0.00010 1.99448 A30 1.90216 0.00000 0.00000 0.00011 0.00011 1.90227 A31 1.44843 0.00001 0.00000 0.00071 0.00071 1.44914 A32 2.21866 0.00001 0.00000 -0.00012 -0.00012 2.21854 A33 1.90236 -0.00002 0.00000 -0.00010 -0.00010 1.90226 A34 1.99454 0.00001 0.00000 -0.00004 -0.00004 1.99451 A35 2.09933 0.00001 0.00000 0.00005 0.00005 2.09938 A36 2.06759 -0.00001 0.00000 -0.00019 -0.00019 2.06740 A37 2.09047 0.00000 0.00000 0.00008 0.00008 2.09055 A38 2.06730 0.00000 0.00000 0.00012 0.00012 2.06742 A39 2.09947 0.00000 0.00000 -0.00011 -0.00011 2.09936 A40 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A41 1.50759 -0.00001 0.00000 0.00010 0.00010 1.50769 A42 1.52923 0.00000 0.00000 0.00035 0.00035 1.52958 A43 1.86532 0.00001 0.00000 0.00012 0.00012 1.86544 A44 1.86530 0.00001 0.00000 0.00016 0.00016 1.86546 A45 1.87418 0.00001 0.00000 0.00015 0.00015 1.87434 A46 1.91615 -0.00001 0.00000 -0.00001 -0.00001 1.91614 A47 1.91787 0.00001 0.00000 0.00002 0.00002 1.91789 A48 1.91619 0.00000 0.00000 -0.00004 -0.00004 1.91615 A49 1.91797 -0.00001 0.00000 -0.00009 -0.00009 1.91788 A50 1.92095 0.00000 0.00000 -0.00004 -0.00004 1.92091 A51 1.82588 0.00001 0.00000 -0.00191 -0.00191 1.82397 D1 -1.22226 0.00001 0.00000 0.00025 0.00025 -1.22201 D2 -1.33430 0.00000 0.00000 -0.00001 -0.00001 -1.33430 D3 -3.01207 0.00000 0.00000 0.00022 0.00022 -3.01185 D4 0.56988 0.00000 0.00000 -0.00048 -0.00048 0.56940 D5 0.95874 0.00000 0.00000 0.00011 0.00011 0.95884 D6 0.84670 0.00000 0.00000 -0.00015 -0.00015 0.84655 D7 -0.83108 0.00000 0.00000 0.00008 0.00008 -0.83100 D8 2.75087 0.00000 0.00000 -0.00062 -0.00062 2.75025 D9 2.95588 0.00000 0.00000 0.00015 0.00015 2.95603 D10 2.84384 0.00000 0.00000 -0.00011 -0.00011 2.84373 D11 1.16607 0.00000 0.00000 0.00012 0.00012 1.16619 D12 -1.53517 0.00000 0.00000 -0.00058 -0.00058 -1.53575 D13 -0.00070 0.00000 0.00000 0.00045 0.00045 -0.00025 D14 2.15937 0.00000 0.00000 0.00038 0.00038 2.15975 D15 -2.08987 0.00000 0.00000 0.00044 0.00044 -2.08943 D16 -2.16091 0.00000 0.00000 0.00063 0.00063 -2.16028 D17 -0.00084 0.00000 0.00000 0.00056 0.00056 -0.00028 D18 2.03310 0.00000 0.00000 0.00062 0.00062 2.03372 D19 2.08829 0.00000 0.00000 0.00061 0.00061 2.08889 D20 -2.03483 0.00000 0.00000 0.00054 0.00054 -2.03429 D21 -0.00088 0.00000 0.00000 0.00060 0.00060 -0.00029 D22 -1.77048 0.00000 0.00000 -0.00057 -0.00057 -1.77105 D23 0.42131 -0.00001 0.00000 -0.00079 -0.00079 0.42051 D24 2.49315 0.00000 0.00000 -0.00072 -0.00072 2.49243 D25 1.13227 0.00001 0.00000 0.00054 0.00054 1.13282 D26 -0.90208 0.00001 0.00000 0.00058 0.00058 -0.90151 D27 -3.11424 0.00000 0.00000 0.00060 0.00060 -3.11364 D28 1.13459 0.00000 0.00000 0.00063 0.00063 1.13522 D29 -0.98692 -0.00001 0.00000 0.00049 0.00049 -0.98643 D30 -3.02128 -0.00001 0.00000 0.00052 0.00052 -3.02076 D31 -0.60141 0.00000 0.00000 0.00046 0.00046 -0.60095 D32 2.78315 0.00000 0.00000 0.00035 0.00035 2.78350 D33 1.13922 0.00000 0.00000 -0.00036 -0.00036 1.13886 D34 -1.75940 0.00000 0.00000 -0.00047 -0.00047 -1.75987 D35 1.55637 -0.00001 0.00000 -0.00036 -0.00036 1.55601 D36 -1.34226 0.00000 0.00000 -0.00047 -0.00047 -1.34272 D37 2.99662 -0.00001 0.00000 -0.00032 -0.00032 2.99630 D38 0.09799 0.00000 0.00000 -0.00043 -0.00043 0.09756 D39 3.01212 0.00000 0.00000 0.00004 0.00004 3.01217 D40 0.83117 0.00000 0.00000 0.00015 0.00015 0.83132 D41 -1.16598 0.00000 0.00000 0.00014 0.00014 -1.16584 D42 -0.56853 -0.00001 0.00000 -0.00051 -0.00051 -0.56903 D43 -2.74948 0.00000 0.00000 -0.00040 -0.00040 -2.74988 D44 1.53656 -0.00001 0.00000 -0.00041 -0.00041 1.53615 D45 -2.78373 0.00000 0.00000 0.00022 0.00022 -2.78351 D46 0.60042 0.00001 0.00000 0.00050 0.00050 0.60093 D47 -0.09718 0.00000 0.00000 -0.00035 -0.00035 -0.09754 D48 -2.99622 0.00001 0.00000 -0.00007 -0.00007 -2.99629 D49 -1.39573 -0.00001 0.00000 -0.00095 -0.00095 -1.39668 D50 0.79590 -0.00003 0.00000 -0.00103 -0.00103 0.79488 D51 2.81564 -0.00001 0.00000 -0.00105 -0.00105 2.81458 D52 1.26784 -0.00001 0.00000 -0.00017 -0.00017 1.26767 D53 -0.08176 -0.00002 0.00000 0.00066 0.00066 -0.08111 D54 1.78718 -0.00002 0.00000 0.00075 0.00074 1.78792 D55 2.24112 0.00001 0.00000 -0.00045 -0.00045 2.24067 D56 -0.32023 0.00000 0.00000 0.00031 0.00031 -0.31992 D57 -1.56309 0.00001 0.00000 0.00041 0.00041 -1.56268 D58 1.76530 0.00000 0.00000 0.00040 0.00040 1.76570 D59 -2.00984 0.00001 0.00000 -0.00004 -0.00004 -2.00989 D60 -0.00095 0.00000 0.00000 0.00080 0.00080 -0.00015 D61 2.50709 0.00000 0.00000 0.00036 0.00036 2.50745 D62 -2.50767 0.00000 0.00000 -0.00001 -0.00001 -2.50768 D63 0.00038 0.00001 0.00000 -0.00045 -0.00045 -0.00008 D64 1.90844 0.00001 0.00000 0.00177 0.00177 1.91021 D65 -2.69667 0.00000 0.00000 0.00103 0.00103 -2.69564 D66 -0.10065 0.00000 0.00000 0.00180 0.00180 -0.09885 D67 1.60810 -0.00002 0.00000 -0.00070 -0.00070 1.60740 D68 0.10005 -0.00001 0.00000 -0.00108 -0.00108 0.09897 D69 -2.07783 -0.00001 0.00000 -0.00111 -0.00111 -2.07894 D70 2.69731 0.00000 0.00000 -0.00149 -0.00149 2.69581 D71 0.00044 0.00000 0.00000 -0.00051 -0.00051 -0.00007 D72 2.90034 -0.00001 0.00000 -0.00041 -0.00041 2.89993 D73 -2.89986 0.00001 0.00000 -0.00022 -0.00022 -2.90008 D74 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00008 D75 -1.65260 0.00002 0.00000 0.00197 0.00197 -1.65063 D76 2.54809 0.00001 0.00000 0.00192 0.00192 2.55002 D77 0.43300 0.00001 0.00000 0.00196 0.00196 0.43496 D78 -0.16056 0.00000 0.00000 0.00217 0.00217 -0.15839 D79 -2.24305 0.00000 0.00000 0.00212 0.00212 -2.24093 D80 1.92504 0.00000 0.00000 0.00216 0.00216 1.92720 D81 0.16078 0.00000 0.00000 -0.00244 -0.00244 0.15834 D82 2.24325 0.00000 0.00000 -0.00237 -0.00237 2.24088 D83 -1.92475 -0.00001 0.00000 -0.00250 -0.00250 -1.92725 D84 -1.57673 -0.00001 0.00000 0.00010 0.00010 -1.57663 D85 0.48192 -0.00001 0.00000 0.00025 0.00025 0.48216 D86 2.59424 -0.00001 0.00000 0.00012 0.00012 2.59436 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004359 0.001800 NO RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-1.425220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668145 -0.340502 1.630116 2 6 0 1.008342 -1.376893 0.578566 3 6 0 1.357336 1.179956 -0.309243 4 6 0 0.867221 1.119387 1.123135 5 1 0 -0.352568 -0.507581 1.991329 6 1 0 1.321811 -0.516252 2.495788 7 1 0 -0.050195 1.710145 1.220873 8 1 0 1.613373 1.623586 1.752890 9 6 0 -0.829171 -0.867190 -0.735143 10 1 0 -0.651819 -1.776272 -1.285252 11 6 0 -0.651584 0.434354 -1.187253 12 1 0 -0.307931 0.743238 -2.160395 13 1 0 1.392095 2.174438 -0.751816 14 1 0 0.766809 -2.406471 0.838747 15 6 0 2.190952 0.188958 -0.804870 16 1 0 2.804967 0.376971 -1.683523 17 6 0 2.010896 -1.129957 -0.346937 18 1 0 2.486582 -1.954788 -0.873979 19 8 0 -1.652223 1.241147 -0.650562 20 8 0 -1.945629 -0.909755 0.096662 21 6 0 -2.389825 0.433495 0.261911 22 1 0 -3.462034 0.500990 0.035168 23 1 0 -2.200844 0.765558 1.292000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515123 0.000000 3 C 2.558884 2.729007 0.000000 4 C 1.558184 2.558884 1.515120 0.000000 5 H 1.095557 2.145618 3.326287 2.211033 0.000000 6 H 1.098888 2.124784 3.278198 2.183149 1.748741 7 H 2.211028 3.326088 2.145577 1.095536 2.367137 8 H 2.183157 3.278411 2.124795 1.098886 2.909235 9 C 2.848474 2.315617 3.025394 3.205843 2.791078 10 H 3.507578 2.527737 3.705210 4.061114 3.526345 11 C 3.206190 3.025573 2.315725 2.848496 3.328668 12 H 4.061427 3.705326 2.527964 3.507711 4.336283 13 H 3.538732 3.811711 1.089070 2.214513 4.214489 14 H 2.214549 1.089065 3.811701 3.538733 2.487415 15 C 2.920346 2.400906 1.386592 2.516976 3.843616 16 H 4.007615 3.379489 2.151526 3.490469 4.925139 17 C 2.516933 1.386595 2.400887 2.920386 3.382425 18 H 3.490433 2.151521 3.379458 4.007661 4.285460 19 O 3.617626 3.929822 3.029470 3.083573 3.424433 20 O 3.083398 3.029256 3.929532 3.617068 2.507858 21 C 3.438349 3.863330 3.863242 3.438096 2.833184 22 H 4.506700 4.879138 4.879133 4.506499 3.809536 23 H 3.093346 3.924024 3.923818 3.093013 2.350759 6 7 8 9 10 6 H 0.000000 7 H 2.909407 0.000000 8 H 2.283815 1.748712 0.000000 9 C 3.897280 3.327980 4.284891 0.000000 10 H 4.447373 4.335633 5.091211 1.077267 0.000000 11 C 4.285175 2.790766 3.897274 1.389229 2.212797 12 H 5.091406 3.526231 4.447496 2.212807 2.689250 13 H 4.218019 2.487422 2.574092 3.766404 4.479983 14 H 2.574246 4.214267 4.218257 2.719130 2.630785 15 C 3.485265 3.382363 2.988962 3.200227 3.489160 16 H 4.523742 4.285419 3.844851 3.956554 4.091998 17 C 2.988738 3.843475 3.485584 2.878494 2.896240 18 H 3.844660 4.924974 4.524124 3.492329 3.170264 19 O 4.672563 2.507732 4.072709 2.264873 3.241674 20 O 4.072691 3.423506 4.671980 1.392906 2.081941 21 C 4.434915 2.832545 4.434516 2.263081 3.208963 22 H 5.474906 3.809015 5.474536 3.065495 3.850550 23 H 3.937161 2.350020 3.936607 2.942221 3.937335 11 12 13 14 15 11 C 0.000000 12 H 1.077271 0.000000 13 H 2.719213 2.631068 0.000000 14 H 3.766538 4.480021 4.889336 0.000000 15 C 2.878619 2.896393 2.140822 3.386135 0.000000 16 H 3.492467 3.170441 2.468841 4.273580 1.088299 17 C 3.200313 3.489191 3.386129 2.140814 1.407714 18 H 3.956542 4.091884 4.273562 2.468819 2.165137 19 O 1.392921 2.081977 3.185774 4.623297 3.987594 20 O 2.264865 3.241719 4.623046 3.185619 4.373926 21 C 2.263086 3.209017 4.285026 4.285147 4.709707 22 H 3.065514 3.850655 5.194453 5.194438 5.723572 23 H 2.942209 3.937340 4.367074 4.367399 4.900735 16 17 18 19 20 16 H 0.000000 17 C 2.165143 0.000000 18 H 2.488740 1.088300 0.000000 19 O 4.656216 4.374101 5.233891 0.000000 20 O 5.233821 3.987399 4.656042 2.295824 0.000000 21 C 5.547412 4.709716 5.547386 1.424418 1.424408 22 H 6.499583 5.723543 6.499494 2.072070 2.072068 23 H 5.836342 4.900800 5.836413 2.073817 2.073799 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098665 1.800063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792642 0.779512 1.416514 2 6 0 -1.194175 1.364486 0.077793 3 6 0 -1.193989 -1.364521 0.078630 4 6 0 -0.792343 -0.778672 1.416932 5 1 0 0.180602 1.184251 1.715225 6 1 0 -1.508127 1.142386 2.167485 7 1 0 0.181115 -1.182886 1.715578 8 1 0 -1.507469 -1.141429 2.168299 9 6 0 0.758490 0.694355 -0.971067 10 1 0 0.506233 1.344175 -1.792409 11 6 0 0.758660 -0.694874 -0.970807 12 1 0 0.506442 -1.345075 -1.791867 13 1 0 -1.088521 -2.444712 -0.011584 14 1 0 -1.088832 2.444624 -0.013137 15 6 0 -2.109563 -0.704193 -0.726559 16 1 0 -2.649105 -1.244989 -1.501691 17 6 0 -2.109625 0.703521 -0.727019 18 1 0 -2.649155 1.243751 -1.502554 19 8 0 1.816160 -1.147895 -0.185508 20 8 0 1.815805 1.147929 -0.185864 21 6 0 2.404133 0.000208 0.418738 22 1 0 3.487560 0.000343 0.240455 23 1 0 2.199853 0.000354 1.498245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100432 1.0126887 0.9486511 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 650.5274165378 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001032 -0.000035 -0.000243 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668985 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005336 -0.000000282 0.000001331 2 6 -0.000004914 0.000000297 0.000002973 3 6 -0.000004352 0.000020345 -0.000002635 4 6 0.000004804 -0.000006712 -0.000002984 5 1 0.000002965 0.000002287 -0.000005545 6 1 -0.000000974 -0.000000776 0.000000320 7 1 -0.000007561 0.000003206 0.000000052 8 1 0.000000871 -0.000000379 0.000000671 9 6 -0.000007686 0.000001795 0.000000067 10 1 0.000005129 -0.000001329 -0.000002199 11 6 -0.000007463 -0.000007097 0.000011024 12 1 0.000004601 0.000000723 0.000002010 13 1 0.000000303 0.000000324 -0.000000503 14 1 -0.000001977 -0.000001960 0.000002901 15 6 0.000003582 0.000025733 -0.000011308 16 1 -0.000000309 0.000000564 -0.000000049 17 6 -0.000000440 -0.000031434 0.000004579 18 1 0.000002184 -0.000000323 0.000001562 19 8 0.000022332 0.000000882 -0.000008647 20 8 0.000004151 -0.000014158 -0.000005680 21 6 -0.000009641 0.000006211 0.000008873 22 1 0.000000052 0.000000731 0.000000207 23 1 -0.000000322 0.000001353 0.000002981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031434 RMS 0.000007543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036238 RMS 0.000004195 Search for a saddle point. Step number 25 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 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03144 0.00071 0.00105 0.00314 0.00425 Eigenvalues --- 0.00642 0.00814 0.01071 0.01218 0.01475 Eigenvalues --- 0.01715 0.01887 0.02066 0.02266 0.02324 Eigenvalues --- 0.02746 0.03100 0.03360 0.03606 0.03948 Eigenvalues --- 0.04602 0.04767 0.05049 0.05908 0.06084 Eigenvalues --- 0.06350 0.06479 0.06540 0.07484 0.07856 Eigenvalues --- 0.08108 0.10425 0.10720 0.11371 0.12172 Eigenvalues --- 0.12663 0.14929 0.15227 0.17477 0.18595 Eigenvalues --- 0.20391 0.22335 0.23849 0.25472 0.26988 Eigenvalues --- 0.28202 0.28684 0.29115 0.30101 0.30809 Eigenvalues --- 0.31215 0.31594 0.33035 0.33206 0.34611 Eigenvalues --- 0.34782 0.35265 0.35922 0.36272 0.41271 Eigenvalues --- 0.46088 0.52426 0.53713 Eigenvectors required to have negative eigenvalues: R5 D62 D61 D69 D65 1 0.46599 -0.24079 0.23725 0.21151 -0.19494 D70 D58 D42 D46 D44 1 0.19109 -0.18732 0.18524 -0.17315 0.17310 RFO step: Lambda0=1.573214475D-11 Lambda=-2.49543644D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013640 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R2 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R3 2.07030 0.00000 0.00000 -0.00003 -0.00003 2.07028 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37588 -0.00001 0.00000 0.00011 0.00011 4.37599 R6 4.77673 0.00000 0.00000 0.00014 0.00014 4.77687 R7 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R8 2.62029 0.00001 0.00000 0.00001 0.00001 2.62030 R9 2.86316 0.00000 0.00000 0.00001 0.00001 2.86317 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62028 0.00001 0.00000 0.00002 0.00002 2.62030 R12 2.07026 0.00000 0.00000 0.00003 0.00003 2.07029 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44229 0.00000 0.00000 -0.00032 -0.00032 4.44197 R15 4.73893 -0.00001 0.00000 -0.00053 -0.00053 4.73840 R16 2.03574 0.00000 0.00000 0.00001 0.00001 2.03575 R17 2.62526 0.00000 0.00000 -0.00003 -0.00003 2.62523 R18 2.63221 0.00000 0.00000 -0.00001 -0.00001 2.63220 R19 4.97146 0.00000 0.00000 0.00029 0.00029 4.97175 R20 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R21 2.63224 -0.00001 0.00000 -0.00005 -0.00005 2.63219 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.66019 0.00004 0.00000 0.00012 0.00012 2.66031 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.69176 0.00001 0.00000 0.00005 0.00005 2.69181 R26 2.69174 0.00001 0.00000 0.00008 0.00008 2.69182 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07492 R28 2.07618 0.00000 0.00000 0.00001 0.00001 2.07618 A1 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A2 1.91103 0.00000 0.00000 -0.00005 -0.00005 1.91098 A3 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A4 1.94894 0.00000 0.00000 -0.00001 -0.00001 1.94892 A5 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A6 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A7 1.63585 0.00000 0.00000 -0.00011 -0.00011 1.63573 A8 2.06275 0.00000 0.00000 -0.00012 -0.00012 2.06264 A9 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A10 2.09876 0.00000 0.00000 0.00002 0.00002 2.09877 A11 1.73923 0.00000 0.00000 0.00004 0.00004 1.73927 A12 1.72731 0.00000 0.00000 0.00004 0.00004 1.72736 A13 1.58165 0.00000 0.00000 0.00002 0.00002 1.58167 A14 2.08079 0.00000 0.00000 0.00003 0.00003 2.08082 A15 2.01641 0.00001 0.00000 0.00004 0.00004 2.01645 A16 2.09882 -0.00001 0.00000 -0.00007 -0.00007 2.09875 A17 2.08080 0.00000 0.00000 0.00002 0.00002 2.08082 A18 1.96750 0.00001 0.00000 0.00002 0.00002 1.96752 A19 1.94895 0.00000 0.00000 -0.00005 -0.00005 1.94891 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.91099 -0.00001 0.00000 0.00002 0.00002 1.91101 A22 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87946 A23 1.84425 0.00000 0.00000 0.00003 0.00003 1.84428 A24 2.15538 0.00000 0.00000 0.00034 0.00034 2.15572 A25 1.94716 -0.00001 0.00000 -0.00018 -0.00018 1.94698 A26 1.86441 -0.00001 0.00000 -0.00016 -0.00016 1.86425 A27 1.86557 0.00000 0.00000 -0.00002 -0.00002 1.86555 A28 2.21853 0.00000 0.00000 -0.00001 -0.00001 2.21852 A29 1.99448 0.00000 0.00000 0.00009 0.00009 1.99456 A30 1.90227 0.00000 0.00000 0.00003 0.00003 1.90229 A31 1.44914 0.00000 0.00000 -0.00005 -0.00005 1.44909 A32 2.21854 0.00000 0.00000 -0.00004 -0.00004 2.21850 A33 1.90226 0.00001 0.00000 0.00003 0.00003 1.90229 A34 1.99451 0.00000 0.00000 0.00002 0.00002 1.99453 A35 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A36 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A37 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A38 2.06742 0.00000 0.00000 -0.00002 -0.00002 2.06741 A39 2.09936 0.00000 0.00000 0.00003 0.00003 2.09939 A40 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A41 1.50769 0.00000 0.00000 0.00021 0.00021 1.50790 A42 1.52958 0.00000 0.00000 0.00027 0.00027 1.52985 A43 1.86544 0.00000 0.00000 0.00002 0.00002 1.86546 A44 1.86546 0.00000 0.00000 0.00000 0.00000 1.86546 A45 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87432 A46 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A47 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A48 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A49 1.91788 0.00000 0.00000 0.00002 0.00002 1.91789 A50 1.92091 0.00000 0.00000 0.00000 0.00000 1.92091 A51 1.82397 0.00000 0.00000 -0.00027 -0.00027 1.82369 D1 -1.22201 0.00000 0.00000 -0.00018 -0.00018 -1.22219 D2 -1.33430 0.00000 0.00000 -0.00014 -0.00014 -1.33445 D3 -3.01185 0.00000 0.00000 -0.00017 -0.00017 -3.01202 D4 0.56940 0.00000 0.00000 -0.00020 -0.00020 0.56920 D5 0.95884 0.00000 0.00000 -0.00022 -0.00022 0.95863 D6 0.84655 0.00000 0.00000 -0.00018 -0.00018 0.84637 D7 -0.83100 0.00000 0.00000 -0.00020 -0.00020 -0.83120 D8 2.75025 0.00000 0.00000 -0.00024 -0.00024 2.75001 D9 2.95603 0.00000 0.00000 -0.00022 -0.00022 2.95581 D10 2.84373 0.00000 0.00000 -0.00019 -0.00019 2.84355 D11 1.16619 0.00000 0.00000 -0.00021 -0.00021 1.16598 D12 -1.53575 0.00000 0.00000 -0.00024 -0.00024 -1.53599 D13 -0.00025 0.00000 0.00000 0.00029 0.00029 0.00004 D14 2.15975 0.00000 0.00000 0.00030 0.00030 2.16004 D15 -2.08943 0.00000 0.00000 0.00030 0.00030 -2.08914 D16 -2.16028 0.00000 0.00000 0.00035 0.00035 -2.15993 D17 -0.00028 0.00000 0.00000 0.00035 0.00035 0.00007 D18 2.03372 0.00000 0.00000 0.00035 0.00035 2.03408 D19 2.08889 0.00000 0.00000 0.00034 0.00034 2.08923 D20 -2.03429 0.00000 0.00000 0.00034 0.00034 -2.03395 D21 -0.00029 0.00000 0.00000 0.00034 0.00034 0.00006 D22 -1.77105 0.00000 0.00000 -0.00026 -0.00026 -1.77131 D23 0.42051 0.00000 0.00000 -0.00027 -0.00028 0.42024 D24 2.49243 0.00000 0.00000 -0.00026 -0.00026 2.49216 D25 1.13282 0.00000 0.00000 -0.00002 -0.00002 1.13280 D26 -0.90151 0.00000 0.00000 0.00004 0.00004 -0.90147 D27 -3.11364 0.00000 0.00000 -0.00007 -0.00007 -3.11371 D28 1.13522 0.00000 0.00000 -0.00001 -0.00001 1.13520 D29 -0.98643 0.00000 0.00000 -0.00002 -0.00002 -0.98645 D30 -3.02076 0.00000 0.00000 0.00004 0.00004 -3.02072 D31 -0.60095 0.00000 0.00000 0.00002 0.00002 -0.60093 D32 2.78350 0.00000 0.00000 -0.00001 -0.00001 2.78349 D33 1.13886 0.00000 0.00000 -0.00008 -0.00008 1.13878 D34 -1.75987 0.00000 0.00000 -0.00012 -0.00012 -1.75999 D35 1.55601 0.00000 0.00000 -0.00010 -0.00010 1.55591 D36 -1.34272 0.00000 0.00000 -0.00014 -0.00014 -1.34286 D37 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D38 0.09756 0.00000 0.00000 -0.00003 -0.00003 0.09753 D39 3.01217 0.00000 0.00000 -0.00020 -0.00020 3.01197 D40 0.83132 0.00000 0.00000 -0.00017 -0.00017 0.83115 D41 -1.16584 0.00000 0.00000 -0.00020 -0.00020 -1.16604 D42 -0.56903 0.00000 0.00000 -0.00023 -0.00023 -0.56926 D43 -2.74988 0.00000 0.00000 -0.00019 -0.00019 -2.75007 D44 1.53615 0.00000 0.00000 -0.00023 -0.00023 1.53592 D45 -2.78351 0.00000 0.00000 0.00002 0.00002 -2.78349 D46 0.60093 0.00000 0.00000 0.00003 0.00003 0.60096 D47 -0.09754 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D48 -2.99629 0.00000 0.00000 0.00001 0.00001 -2.99628 D49 -1.39668 0.00000 0.00000 0.00002 0.00002 -1.39665 D50 0.79488 0.00001 0.00000 0.00003 0.00003 0.79491 D51 2.81458 0.00000 0.00000 0.00004 0.00004 2.81462 D52 1.26767 0.00000 0.00000 0.00002 0.00002 1.26769 D53 -0.08111 0.00001 0.00000 0.00003 0.00003 -0.08108 D54 1.78792 0.00001 0.00000 0.00002 0.00002 1.78794 D55 2.24067 0.00000 0.00000 -0.00018 -0.00018 2.24049 D56 -0.31992 0.00000 0.00000 -0.00001 -0.00001 -0.31993 D57 -1.56268 0.00000 0.00000 0.00001 0.00001 -1.56267 D58 1.76570 0.00000 0.00000 0.00011 0.00011 1.76581 D59 -2.00989 0.00000 0.00000 0.00014 0.00014 -2.00974 D60 -0.00015 0.00000 0.00000 0.00023 0.00023 0.00008 D61 2.50745 0.00000 0.00000 0.00026 0.00026 2.50771 D62 -2.50768 0.00000 0.00000 0.00002 0.00002 -2.50766 D63 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D64 1.91021 0.00000 0.00000 -0.00003 -0.00003 1.91018 D65 -2.69564 0.00000 0.00000 0.00001 0.00001 -2.69563 D66 -0.09885 0.00000 0.00000 0.00016 0.00016 -0.09869 D67 1.60740 0.00000 0.00000 0.00011 0.00011 1.60751 D68 0.09897 0.00000 0.00000 -0.00024 -0.00024 0.09873 D69 -2.07894 0.00000 0.00000 0.00011 0.00011 -2.07883 D70 2.69581 0.00000 0.00000 -0.00024 -0.00024 2.69558 D71 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D72 2.89993 0.00000 0.00000 0.00010 0.00010 2.90002 D73 -2.90008 0.00000 0.00000 0.00007 0.00007 -2.90001 D74 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00003 D75 -1.65063 -0.00001 0.00000 0.00003 0.00003 -1.65060 D76 2.55002 0.00000 0.00000 0.00004 0.00004 2.55006 D77 0.43496 0.00000 0.00000 0.00004 0.00004 0.43500 D78 -0.15839 0.00000 0.00000 0.00034 0.00034 -0.15805 D79 -2.24093 0.00000 0.00000 0.00035 0.00035 -2.24058 D80 1.92720 0.00000 0.00000 0.00035 0.00035 1.92755 D81 0.15834 0.00000 0.00000 -0.00031 -0.00031 0.15804 D82 2.24088 0.00000 0.00000 -0.00031 -0.00031 2.24057 D83 -1.92725 0.00000 0.00000 -0.00030 -0.00030 -1.92755 D84 -1.57663 0.00000 0.00000 0.00029 0.00029 -1.57634 D85 0.48216 0.00000 0.00000 0.00028 0.00028 0.48244 D86 2.59436 0.00000 0.00000 0.00028 0.00028 2.59465 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.246906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3156 -DE/DX = 0.0 ! ! R6 R(2,10) 2.5277 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,23) 2.3508 -DE/DX = 0.0 ! ! R15 R(7,19) 2.5077 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(10,14) 2.6308 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R21 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R23 R(15,17) 1.4077 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R27 R(21,22) 1.098 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7293 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4938 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6848 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6659 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2786 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.669 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7271 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.1871 -DE/DX = 0.0 ! ! A9 A(1,2,14) 115.5351 -DE/DX = 0.0 ! ! A10 A(1,2,17) 120.2499 -DE/DX = 0.0 ! ! A11 A(9,2,14) 99.6506 -DE/DX = 0.0 ! ! A12 A(9,2,17) 98.9678 -DE/DX = 0.0 ! ! A13 A(10,2,17) 90.6221 -DE/DX = 0.0 ! ! A14 A(14,2,17) 119.2206 -DE/DX = 0.0 ! ! A15 A(4,3,13) 115.5318 -DE/DX = 0.0 ! ! A16 A(4,3,15) 120.2536 -DE/DX = 0.0 ! ! A17 A(13,3,15) 119.2213 -DE/DX = 0.0 ! ! A18 A(1,4,3) 112.7295 -DE/DX = 0.0 ! ! A19 A(1,4,7) 111.6668 -DE/DX = 0.0 ! ! A20 A(1,4,8) 109.2792 -DE/DX = 0.0 ! ! A21 A(3,4,7) 109.4919 -DE/DX = 0.0 ! ! A22 A(3,4,8) 107.6859 -DE/DX = 0.0 ! ! A23 A(7,4,8) 105.668 -DE/DX = 0.0 ! ! A24 A(1,5,23) 123.4943 -DE/DX = 0.0 ! ! A25 A(4,7,19) 111.5641 -DE/DX = 0.0 ! ! A26 A(2,9,11) 106.8229 -DE/DX = 0.0 ! ! A27 A(2,9,20) 106.8892 -DE/DX = 0.0 ! ! A28 A(10,9,11) 127.1126 -DE/DX = 0.0 ! ! A29 A(10,9,20) 114.275 -DE/DX = 0.0 ! ! A30 A(11,9,20) 108.9918 -DE/DX = 0.0 ! ! A31 A(9,10,14) 83.0296 -DE/DX = 0.0 ! ! A32 A(9,11,12) 127.1132 -DE/DX = 0.0 ! ! A33 A(9,11,19) 108.9916 -DE/DX = 0.0 ! ! A34 A(12,11,19) 114.2767 -DE/DX = 0.0 ! ! A35 A(3,15,16) 120.2855 -DE/DX = 0.0 ! ! A36 A(3,15,17) 118.4533 -DE/DX = 0.0 ! ! A37 A(16,15,17) 119.7795 -DE/DX = 0.0 ! ! A38 A(2,17,15) 118.4546 -DE/DX = 0.0 ! ! A39 A(2,17,18) 120.2847 -DE/DX = 0.0 ! ! A40 A(15,17,18) 119.7788 -DE/DX = 0.0 ! ! A41 A(7,19,11) 86.3843 -DE/DX = 0.0 ! ! A42 A(7,19,21) 87.6385 -DE/DX = 0.0 ! ! A43 A(11,19,21) 106.8819 -DE/DX = 0.0 ! ! A44 A(9,20,21) 106.8829 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.3915 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.787 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8869 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.7875 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8862 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0602 -DE/DX = 0.0 ! ! A51 A(5,23,21) 104.5055 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0159 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -76.45 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -172.5663 -DE/DX = 0.0 ! ! D4 D(4,1,2,17) 32.6239 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 54.9377 -DE/DX = 0.0 ! ! D6 D(5,1,2,10) 48.5036 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -47.6128 -DE/DX = 0.0 ! ! D8 D(5,1,2,17) 157.5775 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) 169.368 -DE/DX = 0.0 ! ! D10 D(6,1,2,10) 162.9339 -DE/DX = 0.0 ! ! D11 D(6,1,2,14) 66.8175 -DE/DX = 0.0 ! ! D12 D(6,1,2,17) -87.9922 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) -0.0145 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 123.7443 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -119.7157 -DE/DX = 0.0 ! ! D16 D(5,1,4,3) -123.7749 -DE/DX = 0.0 ! ! D17 D(5,1,4,7) -0.0162 -DE/DX = 0.0 ! ! D18 D(5,1,4,8) 116.5238 -DE/DX = 0.0 ! ! D19 D(6,1,4,3) 119.6848 -DE/DX = 0.0 ! ! D20 D(6,1,4,7) -116.5564 -DE/DX = 0.0 ! ! D21 D(6,1,4,8) -0.0165 -DE/DX = 0.0 ! ! D22 D(2,1,5,23) -101.4736 -DE/DX = 0.0 ! ! D23 D(4,1,5,23) 24.0937 -DE/DX = 0.0 ! ! D24 D(6,1,5,23) 142.8055 -DE/DX = 0.0 ! ! D25 D(1,2,9,11) 64.9057 -DE/DX = 0.0 ! ! D26 D(1,2,9,20) -51.6526 -DE/DX = 0.0 ! ! D27 D(14,2,9,11) -178.3984 -DE/DX = 0.0 ! ! D28 D(14,2,9,20) 65.0432 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.5183 -DE/DX = 0.0 ! ! D30 D(17,2,9,20) -173.0766 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.4318 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.4829 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.252 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.8333 -DE/DX = 0.0 ! ! D35 D(10,2,17,15) 89.153 -DE/DX = 0.0 ! ! D36 D(10,2,17,18) -76.9323 -DE/DX = 0.0 ! ! D37 D(14,2,17,15) 171.6752 -DE/DX = 0.0 ! ! D38 D(14,2,17,18) 5.5899 -DE/DX = 0.0 ! ! D39 D(13,3,4,1) 172.5844 -DE/DX = 0.0 ! ! D40 D(13,3,4,7) 47.6309 -DE/DX = 0.0 ! ! D41 D(13,3,4,8) -66.7978 -DE/DX = 0.0 ! ! D42 D(15,3,4,1) -32.6031 -DE/DX = 0.0 ! ! D43 D(15,3,4,7) -157.5566 -DE/DX = 0.0 ! ! D44 D(15,3,4,8) 88.0147 -DE/DX = 0.0 ! ! D45 D(4,3,15,16) -159.4834 -DE/DX = 0.0 ! ! D46 D(4,3,15,17) 34.4305 -DE/DX = 0.0 ! ! D47 D(13,3,15,16) -5.5885 -DE/DX = 0.0 ! ! D48 D(13,3,15,17) -171.6746 -DE/DX = 0.0 ! ! D49 D(1,4,7,19) -80.0238 -DE/DX = 0.0 ! ! D50 D(3,4,7,19) 45.543 -DE/DX = 0.0 ! ! D51 D(8,4,7,19) 161.2638 -DE/DX = 0.0 ! ! D52 D(1,5,23,21) 72.6322 -DE/DX = 0.0 ! ! D53 D(4,7,19,11) -4.647 -DE/DX = 0.0 ! ! D54 D(4,7,19,21) 102.4405 -DE/DX = 0.0 ! ! D55 D(11,9,10,14) 128.381 -DE/DX = 0.0 ! ! D56 D(14,9,10,2) -18.3301 -DE/DX = 0.0 ! ! D57 D(20,9,10,14) -89.5349 -DE/DX = 0.0 ! ! D58 D(2,9,11,12) 101.1671 -DE/DX = 0.0 ! ! D59 D(2,9,11,19) -115.1579 -DE/DX = 0.0 ! ! D60 D(10,9,11,12) -0.0084 -DE/DX = 0.0 ! ! D61 D(10,9,11,19) 143.6666 -DE/DX = 0.0 ! ! D62 D(20,9,11,12) -143.6794 -DE/DX = 0.0 ! ! D63 D(20,9,11,19) -0.0044 -DE/DX = 0.0 ! ! D64 D(2,9,20,21) 109.447 -DE/DX = 0.0 ! ! D65 D(10,9,20,21) -154.4488 -DE/DX = 0.0 ! ! D66 D(11,9,20,21) -5.6636 -DE/DX = 0.0 ! ! D67 D(9,11,19,7) 92.0974 -DE/DX = 0.0 ! ! D68 D(9,11,19,21) 5.6706 -DE/DX = 0.0 ! ! D69 D(12,11,19,7) -119.1143 -DE/DX = 0.0 ! ! D70 D(12,11,19,21) 154.4588 -DE/DX = 0.0 ! ! D71 D(3,15,17,2) -0.004 -DE/DX = 0.0 ! ! D72 D(3,15,17,18) 166.1536 -DE/DX = 0.0 ! ! D73 D(16,15,17,2) -166.1623 -DE/DX = 0.0 ! ! D74 D(16,15,17,18) -0.0047 -DE/DX = 0.0 ! ! D75 D(7,19,21,20) -94.5741 -DE/DX = 0.0 ! ! D76 D(7,19,21,22) 146.1053 -DE/DX = 0.0 ! ! D77 D(7,19,21,23) 24.9213 -DE/DX = 0.0 ! ! D78 D(11,19,21,20) -9.0751 -DE/DX = 0.0 ! ! D79 D(11,19,21,22) -128.3956 -DE/DX = 0.0 ! ! D80 D(11,19,21,23) 110.4204 -DE/DX = 0.0 ! ! D81 D(9,20,21,19) 9.0725 -DE/DX = 0.0 ! ! D82 D(9,20,21,22) 128.3927 -DE/DX = 0.0 ! ! D83 D(9,20,21,23) -110.4234 -DE/DX = 0.0 ! ! D84 D(19,21,23,5) -90.3342 -DE/DX = 0.0 ! ! D85 D(20,21,23,5) 27.626 -DE/DX = 0.0 ! ! D86 D(22,21,23,5) 148.646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668145 -0.340502 1.630116 2 6 0 1.008342 -1.376893 0.578566 3 6 0 1.357336 1.179956 -0.309243 4 6 0 0.867221 1.119387 1.123135 5 1 0 -0.352568 -0.507581 1.991329 6 1 0 1.321811 -0.516252 2.495788 7 1 0 -0.050195 1.710145 1.220873 8 1 0 1.613373 1.623586 1.752890 9 6 0 -0.829171 -0.867190 -0.735143 10 1 0 -0.651819 -1.776272 -1.285252 11 6 0 -0.651584 0.434354 -1.187253 12 1 0 -0.307931 0.743238 -2.160395 13 1 0 1.392095 2.174438 -0.751816 14 1 0 0.766809 -2.406471 0.838747 15 6 0 2.190952 0.188958 -0.804870 16 1 0 2.804967 0.376971 -1.683523 17 6 0 2.010896 -1.129957 -0.346937 18 1 0 2.486582 -1.954788 -0.873979 19 8 0 -1.652223 1.241147 -0.650562 20 8 0 -1.945629 -0.909755 0.096662 21 6 0 -2.389825 0.433495 0.261911 22 1 0 -3.462034 0.500990 0.035168 23 1 0 -2.200844 0.765558 1.292000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515123 0.000000 3 C 2.558884 2.729007 0.000000 4 C 1.558184 2.558884 1.515120 0.000000 5 H 1.095557 2.145618 3.326287 2.211033 0.000000 6 H 1.098888 2.124784 3.278198 2.183149 1.748741 7 H 2.211028 3.326088 2.145577 1.095536 2.367137 8 H 2.183157 3.278411 2.124795 1.098886 2.909235 9 C 2.848474 2.315617 3.025394 3.205843 2.791078 10 H 3.507578 2.527737 3.705210 4.061114 3.526345 11 C 3.206190 3.025573 2.315725 2.848496 3.328668 12 H 4.061427 3.705326 2.527964 3.507711 4.336283 13 H 3.538732 3.811711 1.089070 2.214513 4.214489 14 H 2.214549 1.089065 3.811701 3.538733 2.487415 15 C 2.920346 2.400906 1.386592 2.516976 3.843616 16 H 4.007615 3.379489 2.151526 3.490469 4.925139 17 C 2.516933 1.386595 2.400887 2.920386 3.382425 18 H 3.490433 2.151521 3.379458 4.007661 4.285460 19 O 3.617626 3.929822 3.029470 3.083573 3.424433 20 O 3.083398 3.029256 3.929532 3.617068 2.507858 21 C 3.438349 3.863330 3.863242 3.438096 2.833184 22 H 4.506700 4.879138 4.879133 4.506499 3.809536 23 H 3.093346 3.924024 3.923818 3.093013 2.350759 6 7 8 9 10 6 H 0.000000 7 H 2.909407 0.000000 8 H 2.283815 1.748712 0.000000 9 C 3.897280 3.327980 4.284891 0.000000 10 H 4.447373 4.335633 5.091211 1.077267 0.000000 11 C 4.285175 2.790766 3.897274 1.389229 2.212797 12 H 5.091406 3.526231 4.447496 2.212807 2.689250 13 H 4.218019 2.487422 2.574092 3.766404 4.479983 14 H 2.574246 4.214267 4.218257 2.719130 2.630785 15 C 3.485265 3.382363 2.988962 3.200227 3.489160 16 H 4.523742 4.285419 3.844851 3.956554 4.091998 17 C 2.988738 3.843475 3.485584 2.878494 2.896240 18 H 3.844660 4.924974 4.524124 3.492329 3.170264 19 O 4.672563 2.507732 4.072709 2.264873 3.241674 20 O 4.072691 3.423506 4.671980 1.392906 2.081941 21 C 4.434915 2.832545 4.434516 2.263081 3.208963 22 H 5.474906 3.809015 5.474536 3.065495 3.850550 23 H 3.937161 2.350020 3.936607 2.942221 3.937335 11 12 13 14 15 11 C 0.000000 12 H 1.077271 0.000000 13 H 2.719213 2.631068 0.000000 14 H 3.766538 4.480021 4.889336 0.000000 15 C 2.878619 2.896393 2.140822 3.386135 0.000000 16 H 3.492467 3.170441 2.468841 4.273580 1.088299 17 C 3.200313 3.489191 3.386129 2.140814 1.407714 18 H 3.956542 4.091884 4.273562 2.468819 2.165137 19 O 1.392921 2.081977 3.185774 4.623297 3.987594 20 O 2.264865 3.241719 4.623046 3.185619 4.373926 21 C 2.263086 3.209017 4.285026 4.285147 4.709707 22 H 3.065514 3.850655 5.194453 5.194438 5.723572 23 H 2.942209 3.937340 4.367074 4.367399 4.900735 16 17 18 19 20 16 H 0.000000 17 C 2.165143 0.000000 18 H 2.488740 1.088300 0.000000 19 O 4.656216 4.374101 5.233891 0.000000 20 O 5.233821 3.987399 4.656042 2.295824 0.000000 21 C 5.547412 4.709716 5.547386 1.424418 1.424408 22 H 6.499583 5.723543 6.499494 2.072070 2.072068 23 H 5.836342 4.900800 5.836413 2.073817 2.073799 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098665 1.800063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792642 0.779512 1.416514 2 6 0 -1.194175 1.364486 0.077793 3 6 0 -1.193989 -1.364521 0.078630 4 6 0 -0.792343 -0.778672 1.416932 5 1 0 0.180602 1.184251 1.715225 6 1 0 -1.508127 1.142386 2.167485 7 1 0 0.181115 -1.182886 1.715578 8 1 0 -1.507469 -1.141429 2.168299 9 6 0 0.758490 0.694355 -0.971067 10 1 0 0.506233 1.344175 -1.792409 11 6 0 0.758660 -0.694874 -0.970807 12 1 0 0.506442 -1.345075 -1.791867 13 1 0 -1.088521 -2.444712 -0.011584 14 1 0 -1.088832 2.444624 -0.013137 15 6 0 -2.109563 -0.704193 -0.726559 16 1 0 -2.649105 -1.244989 -1.501691 17 6 0 -2.109625 0.703521 -0.727019 18 1 0 -2.649155 1.243751 -1.502554 19 8 0 1.816160 -1.147895 -0.185508 20 8 0 1.815805 1.147929 -0.185864 21 6 0 2.404133 0.000208 0.418738 22 1 0 3.487560 0.000343 0.240455 23 1 0 2.199853 0.000354 1.498245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100432 1.0126887 0.9486511 ********************************************************************** 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 -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37328 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01018 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12315 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24271 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32661 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54866 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63630 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77537 0.79574 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84208 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02723 1.09207 1.09919 1.11414 1.14917 Alpha virt. eigenvalues -- 1.15185 1.18943 1.20406 1.25128 1.26438 Alpha virt. eigenvalues -- 1.36723 1.37046 1.39831 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49202 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72045 1.72343 1.75842 Alpha virt. eigenvalues -- 1.77089 1.79419 1.85999 1.87776 1.88534 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95825 1.97652 1.97839 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04162 2.08891 Alpha virt. eigenvalues -- 2.12021 2.14082 2.16018 2.23015 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27991 2.29194 2.30959 2.31856 Alpha virt. eigenvalues -- 2.37115 2.40152 2.43434 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54537 2.59889 2.62742 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80386 2.86684 2.87996 2.94458 Alpha virt. eigenvalues -- 3.10575 3.13121 4.00621 4.10571 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36205 4.37016 4.44857 Alpha virt. eigenvalues -- 4.48934 4.64962 4.87447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 2 2S -0.00005 -0.00004 -0.00005 -0.00012 -0.00029 3 2PX -0.00003 0.00001 -0.00006 -0.00013 -0.00015 4 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 5 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 6 3S 0.00047 0.00014 0.00051 -0.00023 0.00029 7 3PX 0.00001 0.00012 0.00002 0.00054 0.00141 8 3PY -0.00013 0.00015 0.00001 -0.00019 -0.00084 9 3PZ -0.00037 0.00027 -0.00041 -0.00027 -0.00056 10 4XX -0.00003 0.00001 -0.00003 -0.00006 -0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 13 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 14 4XZ 0.00002 -0.00002 0.00003 0.00001 0.00003 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00008 -0.00013 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00074 0.00088 -0.00079 0.00148 0.00369 22 3PX -0.00007 -0.00011 -0.00019 0.00090 0.00076 23 3PY 0.00036 -0.00033 0.00067 -0.00036 -0.00137 24 3PZ -0.00011 -0.00021 -0.00037 0.00000 -0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 28 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 30 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 32 2S -0.00015 -0.00002 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00115 -0.00002 -0.00080 0.00149 -0.00368 37 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 38 3PY 0.00048 -0.00007 -0.00067 0.00037 -0.00137 39 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 47 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 48 2PX 0.00002 -0.00001 -0.00006 -0.00013 0.00015 49 2PY 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 50 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 51 3S -0.00019 0.00046 0.00051 -0.00023 -0.00029 52 3PX 0.00009 0.00009 0.00002 0.00054 -0.00141 53 3PY -0.00020 0.00001 -0.00001 0.00019 -0.00084 54 3PZ 0.00044 -0.00012 -0.00041 -0.00027 0.00056 55 4XX 0.00002 -0.00001 -0.00003 -0.00006 0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00003 0.00000 0.00003 0.00001 -0.00003 60 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 61 5 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 62 2S 0.00014 -0.00042 0.00010 -0.00027 -0.00023 63 6 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 64 2S 0.00009 -0.00008 0.00012 0.00049 0.00083 65 7 H 1S 0.00010 0.00000 -0.00007 -0.00004 0.00018 66 2S -0.00042 -0.00016 0.00010 -0.00027 0.00023 67 8 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 68 2S -0.00012 0.00002 0.00012 0.00049 -0.00082 69 9 C 1S -0.00001 0.00001 -0.00012 0.70110 0.70330 70 2S -0.00005 0.00031 -0.00038 0.03455 0.03565 71 2PX -0.00013 0.00023 0.00006 0.00041 0.00036 72 2PY -0.00003 0.00015 0.00014 0.00024 -0.00010 73 2PZ -0.00010 0.00018 0.00002 0.00060 0.00067 74 3S 0.00101 -0.00202 0.00089 -0.00713 -0.01900 75 3PX 0.00072 -0.00084 0.00066 0.00005 -0.00024 76 3PY 0.00016 -0.00062 -0.00057 -0.00048 0.00480 77 3PZ 0.00069 -0.00067 0.00080 -0.00080 -0.00265 78 4XX -0.00007 0.00010 0.00007 -0.00638 -0.00612 79 4YY -0.00014 0.00006 -0.00003 -0.00644 -0.00590 80 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 81 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 82 4XZ -0.00004 0.00006 0.00018 0.00019 0.00019 83 4YZ 0.00000 0.00007 0.00000 -0.00007 -0.00001 84 10 H 1S 0.00001 0.00012 0.00006 -0.00026 -0.00012 85 2S 0.00010 0.00007 0.00039 0.00139 0.00070 86 11 C 1S 0.00001 0.00000 -0.00012 0.70296 -0.70144 87 2S 0.00027 0.00016 -0.00038 0.03465 -0.03556 88 2PX 0.00026 0.00005 0.00006 0.00041 -0.00036 89 2PY -0.00013 -0.00007 -0.00014 -0.00024 -0.00010 90 2PZ 0.00020 0.00004 0.00002 0.00060 -0.00067 91 3S -0.00220 -0.00049 0.00089 -0.00718 0.01898 92 3PX -0.00111 0.00002 0.00066 0.00005 0.00024 93 3PY 0.00058 0.00027 0.00057 0.00047 0.00480 94 3PZ -0.00096 0.00011 0.00080 -0.00081 0.00264 95 4XX 0.00012 0.00001 0.00007 -0.00640 0.00610 96 4YY 0.00013 -0.00007 -0.00003 -0.00646 0.00589 97 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 98 4XY -0.00006 -0.00005 0.00004 -0.00009 -0.00002 99 4XZ 0.00007 0.00001 0.00018 0.00019 -0.00019 100 4YZ -0.00006 -0.00005 0.00000 0.00007 -0.00001 101 12 H 1S 0.00008 0.00009 0.00006 -0.00026 0.00012 102 2S -0.00001 0.00012 0.00039 0.00139 -0.00070 103 13 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 104 2S 0.00010 -0.00002 -0.00025 -0.00007 0.00000 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 106 2S -0.00008 0.00006 -0.00025 -0.00007 0.00001 107 15 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 108 2S 0.00011 0.00001 -0.00007 -0.00010 0.00006 109 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 110 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 111 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 112 3S -0.00117 0.00000 0.00019 0.00040 0.00110 113 3PX -0.00046 0.00002 0.00024 -0.00002 0.00054 114 3PY -0.00017 0.00020 0.00025 -0.00017 0.00035 115 3PZ -0.00028 0.00006 0.00019 -0.00007 0.00056 116 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 117 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 118 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 119 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 120 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 121 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 122 16 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 123 2S -0.00009 0.00005 0.00012 -0.00020 0.00028 124 17 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 125 2S -0.00006 0.00010 -0.00007 -0.00010 -0.00006 126 2PX 0.00000 0.00000 -0.00002 -0.00007 -0.00005 127 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 128 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 129 3S 0.00074 -0.00090 0.00019 0.00041 -0.00110 130 3PX 0.00031 -0.00035 0.00024 -0.00002 -0.00054 131 3PY -0.00027 0.00001 -0.00025 0.00017 0.00035 132 3PZ 0.00022 -0.00017 0.00019 -0.00007 -0.00057 133 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 134 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 135 4ZZ -0.00002 0.00004 -0.00003 -0.00007 -0.00004 136 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 137 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 138 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 139 18 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 140 2S 0.00010 -0.00003 0.00012 -0.00020 -0.00028 141 19 O 1S 0.93511 0.33320 -0.00007 -0.00003 0.00014 142 2S 0.02422 0.00870 0.00001 0.00009 0.00035 143 2PX -0.00025 -0.00009 -0.00009 0.00008 -0.00006 144 2PY 0.00084 0.00028 0.00000 0.00004 0.00003 145 2PZ -0.00010 -0.00002 -0.00006 0.00006 -0.00002 146 3S 0.01250 0.00425 0.00114 0.00001 -0.00351 147 3PX -0.00037 -0.00002 0.00053 -0.00028 0.00045 148 3PY 0.00033 0.00022 -0.00039 -0.00072 -0.00031 149 3PZ -0.00014 -0.00005 0.00039 -0.00014 -0.00008 150 4XX -0.00775 -0.00274 -0.00010 -0.00015 0.00038 151 4YY -0.00781 -0.00282 -0.00050 -0.00004 0.00038 152 4ZZ -0.00776 -0.00274 -0.00002 -0.00008 0.00034 153 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 154 4XZ -0.00003 -0.00003 -0.00020 -0.00032 0.00037 155 4YZ -0.00002 -0.00001 -0.00020 0.00004 -0.00013 156 20 O 1S -0.33319 0.93512 -0.00007 -0.00003 -0.00014 157 2S -0.00858 0.02426 0.00001 0.00009 -0.00035 158 2PX 0.00009 -0.00025 -0.00009 0.00008 0.00006 159 2PY 0.00032 -0.00082 0.00000 -0.00004 0.00003 160 2PZ 0.00005 -0.00008 -0.00006 0.00006 0.00002 161 3S -0.00461 0.01237 0.00114 0.00000 0.00351 162 3PX 0.00022 -0.00030 0.00053 -0.00028 -0.00045 163 3PY 0.00004 -0.00039 0.00039 0.00072 -0.00031 164 3PZ 0.00005 -0.00014 0.00039 -0.00014 0.00008 165 4XX 0.00278 -0.00774 -0.00010 -0.00015 -0.00038 166 4YY 0.00275 -0.00783 -0.00050 -0.00004 -0.00038 167 4ZZ 0.00278 -0.00774 -0.00002 -0.00008 -0.00034 168 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 169 4XZ -0.00001 -0.00005 -0.00020 -0.00032 -0.00037 170 4YZ -0.00001 0.00002 0.00020 -0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00015 0.00032 0.04864 -0.00058 0.00000 173 2PX -0.00007 -0.00014 -0.00077 -0.00008 0.00000 174 2PY -0.00038 0.00018 0.00000 0.00000 -0.00008 175 2PZ -0.00009 -0.00019 -0.00067 -0.00010 0.00000 176 3S -0.00122 -0.00258 -0.01350 0.00274 0.00000 177 3PX 0.00018 0.00039 0.00060 -0.00136 0.00000 178 3PY 0.00103 -0.00049 0.00000 0.00000 -0.00025 179 3PZ 0.00025 0.00052 -0.00001 -0.00099 0.00000 180 4XX 0.00004 0.00007 -0.00875 0.00007 0.00000 181 4YY 0.00017 0.00035 -0.00875 0.00003 0.00000 182 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 183 4XY 0.00012 -0.00006 0.00000 0.00000 -0.00002 184 4XZ 0.00004 0.00009 0.00006 0.00025 0.00000 185 4YZ 0.00015 -0.00007 0.00000 0.00000 -0.00003 186 22 H 1S 0.00008 0.00016 -0.00018 -0.00007 0.00000 187 2S 0.00006 0.00012 0.00240 0.00015 0.00000 188 23 H 1S 0.00005 0.00010 -0.00007 -0.00013 0.00000 189 2S 0.00007 0.00015 0.00276 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 1 1 C 1S -0.01359 0.01395 0.70429 -0.69991 0.00037 2 2S -0.00034 0.00051 0.03542 -0.03591 -0.00015 3 2PX -0.00010 0.00004 0.00001 -0.00002 0.00010 4 2PY 0.00007 -0.00001 0.00003 0.00003 0.00004 5 2PZ 0.00022 0.00005 -0.00014 0.00020 0.00004 6 3S -0.00752 0.00283 -0.01075 0.01969 0.00034 7 3PX 0.00213 -0.00040 -0.00002 0.00000 -0.00037 8 3PY 0.00038 0.00041 -0.00120 -0.00268 0.00002 9 3PZ 0.00302 -0.00130 0.00086 -0.00191 -0.00019 10 4XX 0.00015 -0.00023 -0.00629 0.00599 -0.00007 11 4YY 0.00021 -0.00025 -0.00666 0.00595 -0.00005 12 4ZZ 0.00019 -0.00033 -0.00639 0.00609 0.00000 13 4XY -0.00005 0.00003 0.00000 0.00000 -0.00001 14 4XZ 0.00007 -0.00006 -0.00003 0.00004 0.00004 15 4YZ -0.00015 0.00017 0.00006 0.00005 -0.00002 16 2 C 1S -0.69711 0.70698 -0.01405 0.01379 -0.01235 17 2S -0.03624 0.03541 -0.00083 0.00072 -0.00083 18 2PX -0.00031 0.00011 -0.00001 -0.00004 0.00019 19 2PY 0.00052 -0.00012 0.00005 0.00002 0.00009 20 2PZ -0.00005 -0.00001 -0.00012 -0.00008 0.00010 21 3S 0.02199 -0.01270 0.00287 -0.00390 0.00251 22 3PX -0.00038 -0.00019 0.00061 -0.00047 -0.00092 23 3PY -0.00665 0.00117 -0.00038 0.00097 -0.00061 24 3PZ 0.00041 -0.00005 0.00168 -0.00177 -0.00083 25 4XX 0.00592 -0.00645 -0.00001 -0.00007 -0.00002 26 4YY 0.00581 -0.00625 0.00008 -0.00004 0.00009 27 4ZZ 0.00596 -0.00638 -0.00013 0.00010 0.00000 28 4XY -0.00004 0.00010 0.00003 -0.00007 -0.00003 29 4XZ -0.00004 0.00016 -0.00004 0.00002 -0.00008 30 4YZ -0.00003 0.00003 0.00006 -0.00003 -0.00001 31 3 C 1S 0.70728 0.69680 -0.01395 -0.01388 -0.01234 32 2S 0.03675 0.03488 -0.00083 -0.00073 -0.00083 33 2PX 0.00031 0.00011 -0.00001 0.00004 0.00019 34 2PY 0.00052 0.00011 -0.00005 0.00002 -0.00009 35 2PZ 0.00005 -0.00001 -0.00012 0.00008 0.00010 36 3S -0.02217 -0.01238 0.00285 0.00392 0.00250 37 3PX 0.00038 -0.00020 0.00061 0.00047 -0.00092 38 3PY -0.00667 -0.00107 0.00038 0.00097 0.00061 39 3PZ -0.00040 -0.00005 0.00167 0.00178 -0.00083 40 4XX -0.00601 -0.00636 -0.00001 0.00007 -0.00002 41 4YY -0.00590 -0.00617 0.00008 0.00004 0.00009 42 4ZZ -0.00605 -0.00629 -0.00013 -0.00010 0.00000 43 4XY -0.00004 -0.00010 -0.00003 -0.00007 0.00003 44 4XZ 0.00004 0.00016 -0.00004 -0.00002 -0.00008 45 4YZ -0.00003 -0.00003 -0.00006 -0.00003 0.00001 46 4 C 1S 0.01379 0.01375 0.69966 0.70454 0.00037 47 2S 0.00035 0.00050 0.03518 0.03614 -0.00015 48 2PX 0.00010 0.00004 0.00001 0.00002 0.00010 49 2PY 0.00007 0.00001 -0.00003 0.00003 -0.00004 50 2PZ -0.00022 0.00005 -0.00014 -0.00020 0.00004 51 3S 0.00756 0.00272 -0.01062 -0.01976 0.00034 52 3PX -0.00214 -0.00037 -0.00002 0.00000 -0.00037 53 3PY 0.00037 -0.00041 0.00121 -0.00267 -0.00002 54 3PZ -0.00304 -0.00125 0.00085 0.00192 -0.00019 55 4XX -0.00016 -0.00023 -0.00625 -0.00603 -0.00007 56 4YY -0.00021 -0.00025 -0.00662 -0.00599 -0.00005 57 4ZZ -0.00019 -0.00033 -0.00635 -0.00613 0.00000 58 4XY -0.00005 -0.00003 0.00000 0.00000 0.00001 59 4XZ -0.00007 -0.00006 -0.00003 -0.00004 0.00004 60 4YZ -0.00016 -0.00016 -0.00006 0.00005 0.00002 61 5 H 1S 0.00012 -0.00010 -0.00010 -0.00031 0.00001 62 2S -0.00059 0.00011 0.00221 -0.00211 0.00030 63 6 H 1S 0.00039 -0.00013 -0.00009 -0.00020 -0.00005 64 2S 0.00013 0.00014 0.00178 -0.00177 -0.00014 65 7 H 1S -0.00013 -0.00009 -0.00010 0.00031 0.00001 66 2S 0.00060 0.00010 0.00219 0.00212 0.00030 67 8 H 1S -0.00039 -0.00012 -0.00009 0.00020 -0.00005 68 2S -0.00013 0.00014 0.00177 0.00178 -0.00014 69 9 C 1S 0.00019 -0.00011 0.00002 0.00002 0.00002 70 2S 0.00127 -0.00059 -0.00014 0.00039 -0.00005 71 2PX -0.00020 0.00010 0.00004 -0.00004 0.00015 72 2PY 0.00009 0.00004 0.00016 0.00001 0.00000 73 2PZ 0.00006 -0.00003 -0.00016 0.00021 0.00000 74 3S -0.00922 0.00252 0.00026 -0.00367 -0.00014 75 3PX 0.00090 -0.00053 0.00034 -0.00111 -0.00080 76 3PY 0.00198 0.00057 -0.00050 0.00201 -0.00015 77 3PZ -0.00316 0.00069 0.00081 -0.00242 -0.00039 78 4XX 0.00005 -0.00003 -0.00012 0.00011 -0.00014 79 4YY 0.00025 -0.00016 -0.00008 0.00005 -0.00006 80 4ZZ 0.00024 -0.00016 -0.00008 0.00012 -0.00013 81 4XY -0.00005 -0.00007 0.00002 -0.00005 -0.00006 82 4XZ 0.00003 -0.00007 0.00005 -0.00009 -0.00008 83 4YZ 0.00004 0.00006 0.00005 0.00004 -0.00006 84 10 H 1S 0.00022 -0.00014 0.00008 -0.00014 -0.00011 85 2S -0.00040 -0.00028 0.00058 -0.00118 -0.00007 86 11 C 1S -0.00020 -0.00010 0.00002 -0.00002 0.00002 87 2S -0.00128 -0.00057 -0.00013 -0.00039 -0.00005 88 2PX 0.00020 0.00010 0.00004 0.00004 0.00014 89 2PY 0.00009 -0.00004 -0.00016 0.00001 0.00000 90 2PZ -0.00006 -0.00003 -0.00015 -0.00021 0.00000 91 3S 0.00926 0.00239 0.00023 0.00368 -0.00014 92 3PX -0.00091 -0.00051 0.00033 0.00112 -0.00080 93 3PY 0.00197 -0.00060 0.00049 0.00201 0.00015 94 3PZ 0.00317 0.00064 0.00080 0.00242 -0.00038 95 4XX -0.00005 -0.00003 -0.00012 -0.00011 -0.00014 96 4YY -0.00025 -0.00016 -0.00008 -0.00005 -0.00006 97 4ZZ -0.00024 -0.00016 -0.00008 -0.00012 -0.00013 98 4XY -0.00005 0.00007 -0.00002 -0.00005 0.00006 99 4XZ -0.00003 -0.00007 0.00005 0.00009 -0.00008 100 4YZ 0.00004 -0.00006 -0.00006 0.00004 0.00006 101 12 H 1S -0.00022 -0.00014 0.00008 0.00014 -0.00011 102 2S 0.00039 -0.00028 0.00057 0.00118 -0.00007 103 13 H 1S -0.00021 -0.00012 -0.00011 -0.00006 -0.00004 104 2S 0.00026 0.00169 -0.00002 -0.00006 0.00009 105 14 H 1S 0.00021 -0.00012 -0.00011 0.00006 -0.00004 106 2S -0.00024 0.00169 -0.00002 0.00006 0.00009 107 15 C 1S 0.01185 0.01201 -0.00068 -0.00057 0.70154 108 2S 0.00009 0.00019 -0.00022 -0.00022 0.03484 109 2PX 0.00000 -0.00013 -0.00005 -0.00008 0.00024 110 2PY 0.00015 0.00006 -0.00007 0.00004 -0.00014 111 2PZ -0.00013 -0.00016 -0.00010 -0.00007 -0.00002 112 3S 0.01076 0.00317 0.00052 0.00042 -0.00762 113 3PX 0.00402 0.00115 0.00034 0.00050 -0.00092 114 3PY 0.00107 -0.00043 -0.00003 -0.00006 0.00067 115 3PZ 0.00431 0.00106 0.00032 0.00030 -0.00042 116 4XX -0.00022 -0.00023 -0.00007 -0.00004 -0.00671 117 4YY -0.00030 -0.00021 -0.00002 -0.00003 -0.00676 118 4ZZ -0.00025 -0.00026 -0.00004 -0.00003 -0.00665 119 4XY 0.00010 0.00012 -0.00007 -0.00002 0.00000 120 4XZ -0.00004 -0.00003 0.00005 0.00004 0.00011 121 4YZ 0.00009 0.00009 0.00000 0.00005 0.00001 122 16 H 1S 0.00007 -0.00007 0.00001 0.00001 -0.00031 123 2S 0.00114 0.00029 0.00026 0.00024 0.00135 124 17 C 1S -0.01167 0.01218 -0.00068 0.00056 0.70206 125 2S -0.00008 0.00020 -0.00022 0.00022 0.03486 126 2PX 0.00000 -0.00013 -0.00005 0.00008 0.00024 127 2PY 0.00015 -0.00007 0.00007 0.00004 0.00014 128 2PZ 0.00013 -0.00016 -0.00011 0.00007 -0.00002 129 3S -0.01071 0.00333 0.00052 -0.00042 -0.00763 130 3PX -0.00401 0.00121 0.00034 -0.00050 -0.00092 131 3PY 0.00107 0.00042 0.00003 -0.00006 -0.00067 132 3PZ -0.00430 0.00113 0.00033 -0.00030 -0.00042 133 4XX 0.00022 -0.00023 -0.00007 0.00004 -0.00672 134 4YY 0.00030 -0.00021 -0.00002 0.00003 -0.00677 135 4ZZ 0.00025 -0.00027 -0.00004 0.00003 -0.00665 136 4XY 0.00010 -0.00013 0.00007 -0.00002 0.00000 137 4XZ 0.00004 -0.00003 0.00005 -0.00004 0.00011 138 4YZ 0.00009 -0.00009 0.00000 0.00005 -0.00001 139 18 H 1S -0.00007 -0.00007 0.00001 -0.00001 -0.00031 140 2S -0.00113 0.00031 0.00026 -0.00024 0.00135 141 19 O 1S 0.00010 0.00003 0.00006 0.00003 -0.00004 142 2S 0.00051 0.00013 0.00028 0.00016 -0.00019 143 2PX -0.00007 -0.00004 -0.00001 0.00002 0.00000 144 2PY 0.00003 0.00000 0.00002 -0.00003 -0.00001 145 2PZ 0.00002 -0.00002 0.00002 0.00000 0.00003 146 3S -0.00309 -0.00072 -0.00149 -0.00146 0.00102 147 3PX 0.00131 0.00047 0.00023 0.00053 -0.00029 148 3PY -0.00048 0.00010 -0.00044 -0.00020 0.00015 149 3PZ 0.00022 0.00026 -0.00015 0.00022 -0.00032 150 4XX 0.00012 0.00002 0.00016 -0.00001 -0.00008 151 4YY 0.00031 0.00010 0.00011 0.00007 -0.00011 152 4ZZ 0.00036 0.00013 0.00019 0.00006 -0.00009 153 4XY 0.00006 0.00001 0.00004 0.00004 -0.00004 154 4XZ -0.00002 -0.00002 0.00000 0.00002 0.00005 155 4YZ 0.00000 -0.00001 -0.00001 0.00004 -0.00004 156 20 O 1S -0.00010 0.00003 0.00006 -0.00003 -0.00004 157 2S -0.00051 0.00014 0.00028 -0.00016 -0.00019 158 2PX 0.00007 -0.00004 -0.00001 -0.00002 0.00000 159 2PY 0.00003 0.00000 -0.00002 -0.00003 0.00001 160 2PZ -0.00002 -0.00002 0.00002 0.00001 0.00003 161 3S 0.00307 -0.00077 -0.00150 0.00145 0.00102 162 3PX -0.00130 0.00049 0.00023 -0.00052 -0.00029 163 3PY -0.00048 -0.00009 0.00044 -0.00020 -0.00015 164 3PZ -0.00021 0.00026 -0.00014 -0.00022 -0.00032 165 4XX -0.00012 0.00003 0.00016 0.00001 -0.00008 166 4YY -0.00031 0.00010 0.00011 -0.00007 -0.00011 167 4ZZ -0.00036 0.00013 0.00019 -0.00006 -0.00009 168 4XY 0.00006 -0.00001 -0.00004 0.00004 0.00004 169 4XZ 0.00002 -0.00002 0.00000 -0.00002 0.00005 170 4YZ 0.00000 0.00001 0.00001 0.00004 0.00004 171 21 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00018 -0.00003 0.00000 -0.00008 173 2PX 0.00000 -0.00011 0.00002 0.00000 0.00000 174 2PY -0.00012 0.00000 0.00000 -0.00002 0.00000 175 2PZ 0.00000 0.00006 -0.00010 0.00000 0.00003 176 3S -0.00001 -0.00087 0.00104 0.00000 0.00030 177 3PX 0.00000 0.00065 -0.00041 0.00000 0.00000 178 3PY 0.00024 0.00000 0.00000 0.00026 0.00000 179 3PZ 0.00000 -0.00018 0.00032 0.00000 -0.00006 180 4XX 0.00000 0.00007 -0.00007 0.00000 -0.00002 181 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 182 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00004 183 4XY 0.00005 0.00000 0.00000 -0.00003 0.00000 184 4XZ 0.00000 -0.00003 0.00001 0.00000 0.00000 185 4YZ -0.00004 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00001 187 2S 0.00000 -0.00026 0.00013 0.00000 -0.00005 188 23 H 1S 0.00000 0.00009 -0.00004 0.00000 0.00001 189 2S 0.00000 0.00032 -0.00076 0.00000 -0.00006 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 1 1 C 1S -0.00026 -0.00166 0.00115 -0.08157 0.02465 2 2S 0.00014 0.00239 -0.00198 0.15285 -0.04709 3 2PX -0.00007 0.00108 -0.00111 -0.01408 0.00546 4 2PY 0.00003 0.00017 -0.00083 -0.01820 0.00662 5 2PZ -0.00009 -0.00087 0.00018 -0.03441 0.00014 6 3S 0.00017 -0.00020 0.00794 0.11364 -0.03488 7 3PX 0.00035 0.00161 -0.00280 -0.00242 0.00123 8 3PY 0.00006 -0.00161 0.00171 -0.00282 0.00327 9 3PZ 0.00004 -0.00105 -0.00241 -0.00208 0.00027 10 4XX 0.00005 0.00007 -0.00018 -0.00224 0.00040 11 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 12 4ZZ 0.00001 -0.00021 0.00035 0.00108 0.00072 13 4XY -0.00004 0.00001 0.00000 -0.00006 -0.00006 14 4XZ -0.00002 -0.00030 0.00037 0.00194 -0.00065 15 4YZ -0.00001 -0.00008 0.00004 -0.00015 -0.00012 16 2 C 1S 0.01204 -0.00188 0.00246 -0.09140 0.01321 17 2S 0.00074 0.00225 -0.00017 0.17063 -0.02625 18 2PX -0.00009 0.00154 -0.00109 -0.02432 0.01434 19 2PY -0.00010 -0.00063 -0.00058 -0.04654 0.00801 20 2PZ -0.00002 -0.00023 0.00070 0.00318 -0.01051 21 3S -0.00446 0.00685 -0.02164 0.13187 -0.01328 22 3PX 0.00093 0.00007 -0.00423 -0.00049 0.00160 23 3PY 0.00161 -0.00219 0.01160 -0.01393 -0.00134 24 3PZ 0.00061 -0.00034 -0.00365 0.00078 -0.00606 25 4XX 0.00009 0.00010 0.00015 -0.00551 0.00153 26 4YY 0.00006 -0.00028 0.00082 0.00086 -0.00027 27 4ZZ 0.00002 -0.00022 0.00068 -0.00068 -0.00068 28 4XY 0.00005 -0.00001 0.00005 0.00343 -0.00112 29 4XZ 0.00016 0.00007 -0.00012 0.00599 -0.00192 30 4YZ 0.00006 0.00001 0.00009 -0.00073 0.00092 31 3 C 1S -0.01205 -0.00188 -0.00246 -0.09139 0.01322 32 2S -0.00074 0.00225 0.00017 0.17063 -0.02626 33 2PX 0.00009 0.00154 0.00109 -0.02432 0.01434 34 2PY -0.00010 0.00063 -0.00058 0.04654 -0.00801 35 2PZ 0.00002 -0.00023 -0.00070 0.00316 -0.01050 36 3S 0.00446 0.00685 0.02163 0.13186 -0.01330 37 3PX -0.00093 0.00007 0.00423 -0.00049 0.00160 38 3PY 0.00161 0.00219 0.01160 0.01392 0.00133 39 3PZ -0.00061 -0.00034 0.00364 0.00078 -0.00606 40 4XX -0.00009 0.00010 -0.00015 -0.00551 0.00153 41 4YY -0.00006 -0.00028 -0.00082 0.00086 -0.00027 42 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 43 4XY 0.00005 0.00001 0.00005 -0.00343 0.00111 44 4XZ -0.00016 0.00007 0.00012 0.00599 -0.00192 45 4YZ 0.00006 -0.00001 0.00009 0.00073 -0.00092 46 4 C 1S 0.00026 -0.00166 -0.00115 -0.08157 0.02465 47 2S -0.00014 0.00238 0.00198 0.15285 -0.04710 48 2PX 0.00007 0.00108 0.00111 -0.01409 0.00546 49 2PY 0.00003 -0.00017 -0.00083 0.01818 -0.00662 50 2PZ 0.00009 -0.00087 -0.00018 -0.03442 0.00014 51 3S -0.00017 -0.00018 -0.00794 0.11364 -0.03488 52 3PX -0.00035 0.00161 0.00279 -0.00242 0.00123 53 3PY 0.00006 0.00162 0.00171 0.00282 -0.00327 54 3PZ -0.00004 -0.00106 0.00241 -0.00208 0.00027 55 4XX -0.00005 0.00007 0.00018 -0.00223 0.00040 56 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 57 4ZZ -0.00001 -0.00021 -0.00035 0.00107 0.00072 58 4XY -0.00004 -0.00001 0.00000 0.00006 0.00006 59 4XZ 0.00002 -0.00030 -0.00037 0.00194 -0.00065 60 4YZ -0.00001 0.00008 0.00004 0.00015 0.00012 61 5 H 1S -0.00002 0.00209 -0.00253 0.03705 -0.01329 62 2S -0.00032 0.00186 -0.00187 0.00201 -0.00617 63 6 H 1S 0.00005 0.00050 -0.00061 0.03921 -0.01537 64 2S 0.00007 0.00121 -0.00136 0.00320 -0.00367 65 7 H 1S 0.00002 0.00209 0.00253 0.03706 -0.01329 66 2S 0.00032 0.00186 0.00188 0.00200 -0.00618 67 8 H 1S -0.00005 0.00050 0.00061 0.03921 -0.01538 68 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 69 9 C 1S -0.00001 -0.05621 0.04408 -0.02570 -0.12241 70 2S -0.00003 0.10426 -0.08664 0.05206 0.24581 71 2PX -0.00007 0.05979 -0.06052 -0.01488 0.02206 72 2PY 0.00003 -0.00910 -0.04362 -0.01419 -0.06650 73 2PZ -0.00003 0.04382 -0.04453 0.00150 -0.00991 74 3S 0.00084 0.03495 0.00909 0.03216 0.17211 75 3PX 0.00159 -0.00366 0.01821 -0.00320 -0.00226 76 3PY -0.00011 0.00020 -0.01691 -0.00195 -0.01028 77 3PZ 0.00139 -0.00408 0.02568 -0.00107 -0.00590 78 4XX 0.00012 0.00382 -0.00644 -0.00140 -0.00970 79 4YY 0.00005 -0.00146 0.00861 0.00137 0.00604 80 4ZZ 0.00006 -0.00073 -0.00180 -0.00082 -0.00696 81 4XY -0.00002 0.00226 -0.00613 0.00011 0.00065 82 4XZ 0.00007 0.01131 -0.01154 -0.00055 0.00474 83 4YZ 0.00005 0.00084 -0.00359 -0.00100 -0.00232 84 10 H 1S 0.00023 0.01252 -0.01447 0.01508 0.06814 85 2S 0.00031 -0.00345 0.00847 0.00254 0.01258 86 11 C 1S 0.00001 -0.05621 -0.04408 -0.02570 -0.12241 87 2S 0.00003 0.10426 0.08664 0.05205 0.24580 88 2PX 0.00007 0.05979 0.06053 -0.01488 0.02204 89 2PY 0.00003 0.00913 -0.04359 0.01419 0.06650 90 2PZ 0.00003 0.04382 0.04455 0.00150 -0.00993 91 3S -0.00084 0.03495 -0.00909 0.03216 0.17211 92 3PX -0.00159 -0.00366 -0.01821 -0.00320 -0.00226 93 3PY -0.00011 -0.00021 -0.01693 0.00195 0.01028 94 3PZ -0.00139 -0.00408 -0.02568 -0.00106 -0.00591 95 4XX -0.00012 0.00383 0.00644 -0.00140 -0.00970 96 4YY -0.00005 -0.00147 -0.00861 0.00137 0.00604 97 4ZZ -0.00006 -0.00073 0.00180 -0.00082 -0.00696 98 4XY -0.00002 -0.00226 -0.00612 -0.00011 -0.00065 99 4XZ -0.00007 0.01131 0.01155 -0.00055 0.00474 100 4YZ 0.00005 -0.00084 -0.00358 0.00099 0.00231 101 12 H 1S -0.00023 0.01251 0.01447 0.01508 0.06814 102 2S -0.00031 -0.00346 -0.00847 0.00255 0.01258 103 13 H 1S 0.00001 0.00044 0.00093 0.03736 -0.00455 104 2S 0.00012 0.00104 0.00364 0.00635 0.00024 105 14 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00454 106 2S -0.00012 0.00104 -0.00364 0.00636 0.00024 107 15 C 1S 0.70235 -0.00034 0.00002 -0.09539 0.01854 108 2S 0.03559 0.00232 0.00271 0.18222 -0.03475 109 2PX 0.00026 0.00108 0.00075 0.03994 -0.00118 110 2PY 0.00029 0.00042 -0.00050 0.03000 -0.00676 111 2PZ 0.00005 0.00015 0.00009 0.03307 -0.00783 112 3S -0.01698 -0.00444 -0.02194 0.11189 -0.03008 113 3PX -0.00240 -0.00291 -0.00854 0.00063 -0.00202 114 3PY -0.00338 -0.00016 -0.01026 0.00183 -0.00014 115 3PZ -0.00172 -0.00115 -0.00564 -0.00174 -0.00222 116 4XX -0.00647 0.00025 0.00018 -0.00440 0.00179 117 4YY -0.00611 0.00030 0.00009 0.00298 -0.00056 118 4ZZ -0.00637 0.00041 0.00045 -0.00337 0.00066 119 4XY -0.00012 0.00008 -0.00026 -0.00027 0.00023 120 4XZ 0.00014 -0.00007 -0.00015 0.00711 -0.00167 121 4YZ -0.00004 0.00005 -0.00006 0.00046 -0.00014 122 16 H 1S -0.00025 0.00012 -0.00004 0.03708 -0.00829 123 2S 0.00075 -0.00043 -0.00320 0.00181 -0.00145 124 17 C 1S -0.70183 -0.00034 -0.00002 -0.09539 0.01853 125 2S -0.03557 0.00232 -0.00271 0.18222 -0.03475 126 2PX -0.00026 0.00108 -0.00075 0.03994 -0.00117 127 2PY 0.00029 -0.00042 -0.00050 -0.02997 0.00676 128 2PZ -0.00005 0.00015 -0.00009 0.03309 -0.00784 129 3S 0.01698 -0.00444 0.02195 0.11189 -0.03008 130 3PX 0.00240 -0.00291 0.00854 0.00063 -0.00202 131 3PY -0.00338 0.00016 -0.01026 -0.00183 0.00013 132 3PZ 0.00172 -0.00115 0.00564 -0.00174 -0.00222 133 4XX 0.00646 0.00025 -0.00018 -0.00440 0.00179 134 4YY 0.00610 0.00030 -0.00009 0.00298 -0.00056 135 4ZZ 0.00637 0.00041 -0.00045 -0.00337 0.00066 136 4XY -0.00012 -0.00008 -0.00026 0.00028 -0.00023 137 4XZ -0.00014 -0.00007 0.00015 0.00711 -0.00167 138 4YZ -0.00004 -0.00005 -0.00006 -0.00046 0.00014 139 18 H 1S 0.00025 0.00012 0.00004 0.03708 -0.00829 140 2S -0.00075 -0.00043 0.00320 0.00181 -0.00145 141 19 O 1S -0.00006 -0.13124 -0.15242 0.00883 0.01419 142 2S -0.00030 0.28411 0.33480 -0.02048 -0.03359 143 2PX 0.00002 -0.02243 -0.03040 -0.02007 -0.12266 144 2PY 0.00000 0.08689 0.06083 -0.00854 -0.03564 145 2PZ 0.00003 -0.00834 -0.01426 -0.01173 -0.10843 146 3S 0.00183 0.28832 0.35800 -0.02273 -0.03739 147 3PX -0.00052 -0.00924 -0.02342 -0.00987 -0.05543 148 3PY 0.00020 0.05298 0.03671 -0.00479 -0.01556 149 3PZ -0.00040 -0.00214 -0.01099 -0.00501 -0.04936 150 4XX -0.00012 -0.00171 0.00000 0.00129 0.00397 151 4YY -0.00019 0.00722 -0.00050 -0.00136 -0.00583 152 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00101 153 4XY -0.00004 -0.00045 -0.00198 -0.00195 -0.01122 154 4XZ 0.00005 0.00716 0.00771 0.00022 0.00389 155 4YZ -0.00003 0.00191 0.00021 -0.00132 -0.01023 156 20 O 1S 0.00006 -0.13125 0.15242 0.00883 0.01419 157 2S 0.00030 0.28412 -0.33478 -0.02049 -0.03360 158 2PX -0.00002 -0.02240 0.03038 -0.02008 -0.12267 159 2PY 0.00000 -0.08690 0.06084 0.00853 0.03557 160 2PZ -0.00003 -0.00832 0.01424 -0.01174 -0.10845 161 3S -0.00183 0.28833 -0.35798 -0.02274 -0.03739 162 3PX 0.00052 -0.00923 0.02341 -0.00987 -0.05543 163 3PY 0.00020 -0.05298 0.03672 0.00479 0.01553 164 3PZ 0.00040 -0.00213 0.01098 -0.00502 -0.04937 165 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 166 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00582 167 4ZZ 0.00016 -0.00460 0.00387 0.00018 0.00101 168 4XY -0.00004 0.00045 -0.00198 0.00195 0.01123 169 4XZ -0.00005 0.00716 -0.00771 0.00022 0.00388 170 4YZ -0.00003 -0.00191 0.00021 0.00132 0.01024 171 21 C 1S 0.00000 -0.08320 0.00000 0.01834 0.11737 172 2S 0.00000 0.16016 0.00000 -0.03862 -0.24499 173 2PX 0.00000 -0.06128 0.00002 0.00171 -0.01012 174 2PY 0.00002 -0.00002 -0.12749 0.00000 -0.00001 175 2PZ 0.00000 -0.05993 0.00002 0.00672 -0.00417 176 3S 0.00000 0.02856 0.00000 -0.02224 -0.17823 177 3PX 0.00000 0.00866 0.00000 -0.00494 -0.00891 178 3PY -0.00011 0.00000 -0.00620 0.00000 0.00000 179 3PZ 0.00000 0.01227 0.00000 -0.00136 -0.00931 180 4XX 0.00000 -0.00116 0.00000 0.00107 0.00503 181 4YY 0.00000 0.00726 0.00001 -0.00128 -0.00324 182 4ZZ 0.00000 -0.00224 0.00000 0.00059 0.00459 183 4XY 0.00000 0.00000 0.01755 0.00000 0.00000 184 4XZ 0.00000 0.00959 -0.00001 -0.00019 0.00357 185 4YZ 0.00001 0.00000 0.01777 0.00000 0.00000 186 22 H 1S 0.00000 0.02455 0.00000 -0.01041 -0.07732 187 2S 0.00000 0.00139 0.00000 0.00001 -0.01628 188 23 H 1S 0.00000 0.02534 0.00000 -0.00825 -0.07516 189 2S 0.00000 -0.00230 0.00000 0.00196 -0.01513 16 17 18 19 20 O O O O O Eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60399 1 1 C 1S -0.11129 0.06714 0.00650 -0.03434 -0.09318 2 2S 0.21416 -0.13015 -0.01235 0.06897 0.18931 3 2PX 0.00844 0.01551 0.00762 -0.00345 0.01266 4 2PY -0.03642 -0.06527 0.00104 0.03477 0.09507 5 2PZ 0.01723 0.04149 -0.00619 0.00550 0.02000 6 3S 0.18754 -0.10783 -0.01229 0.06573 0.17956 7 3PX 0.00518 0.00525 0.00450 0.00040 0.00930 8 3PY -0.00547 -0.01783 -0.00001 0.00861 0.03889 9 3PZ 0.00639 0.00270 -0.00014 0.00279 0.01635 10 4XX -0.00074 -0.00076 0.00011 0.00151 0.00477 11 4YY 0.00375 0.00741 -0.00015 -0.00368 -0.01016 12 4ZZ -0.00473 -0.00513 0.00047 0.00010 -0.00048 13 4XY 0.00066 0.00118 -0.00021 -0.00017 0.00150 14 4XZ -0.00196 -0.00236 -0.00017 -0.00002 -0.00246 15 4YZ 0.00143 0.00345 0.00009 0.00087 0.00255 16 2 C 1S 0.00747 0.12444 -0.00050 -0.00481 0.02265 17 2S -0.01418 -0.24080 0.00019 0.01118 -0.04691 18 2PX 0.05828 0.02709 0.01392 -0.00122 0.09490 19 2PY 0.01153 0.00553 -0.00031 -0.00306 0.00533 20 2PZ 0.09022 -0.00674 -0.00712 0.04280 0.13782 21 3S -0.01431 -0.21042 0.00801 0.00039 -0.04358 22 3PX 0.00996 0.00285 -0.00010 -0.00202 0.02376 23 3PY 0.00626 0.00250 -0.00511 0.00313 -0.00097 24 3PZ 0.01542 0.00010 -0.00379 0.01692 0.03504 25 4XX -0.00218 0.00700 -0.00029 -0.00204 -0.00229 26 4YY -0.00062 0.00073 0.00012 0.00009 -0.00081 27 4ZZ 0.00531 0.00138 -0.00010 0.00213 0.00682 28 4XY -0.00503 -0.00333 -0.00124 -0.00048 -0.00396 29 4XZ -0.00163 -0.00666 -0.00099 0.00147 -0.00267 30 4YZ -0.00739 0.00133 0.00059 -0.00148 -0.00523 31 3 C 1S 0.00741 -0.12444 -0.00049 0.00482 -0.02264 32 2S -0.01406 0.24081 0.00017 -0.01121 0.04691 33 2PX 0.05828 -0.02712 0.01393 0.00121 -0.09492 34 2PY -0.01146 0.00554 0.00031 -0.00307 0.00524 35 2PZ 0.09023 0.00669 -0.00710 -0.04279 -0.13781 36 3S -0.01421 0.21043 0.00799 -0.00042 0.04357 37 3PX 0.00996 -0.00285 -0.00009 0.00201 -0.02376 38 3PY -0.00625 0.00250 0.00511 0.00312 -0.00099 39 3PZ 0.01542 -0.00011 -0.00379 -0.01692 -0.03504 40 4XX -0.00219 -0.00700 -0.00029 0.00204 0.00229 41 4YY -0.00061 -0.00073 0.00012 -0.00009 0.00081 42 4ZZ 0.00530 -0.00138 -0.00010 -0.00213 -0.00681 43 4XY 0.00503 -0.00333 0.00124 -0.00048 -0.00396 44 4XZ -0.00163 0.00666 -0.00100 -0.00147 0.00268 45 4YZ 0.00739 0.00133 -0.00059 -0.00148 -0.00523 46 4 C 1S -0.11133 -0.06708 0.00649 0.03432 0.09318 47 2S 0.21423 0.13004 -0.01233 -0.06895 -0.18930 48 2PX 0.00842 -0.01550 0.00763 0.00344 -0.01271 49 2PY 0.03639 -0.06532 -0.00105 0.03478 0.09507 50 2PZ 0.01719 -0.04146 -0.00619 -0.00550 -0.02005 51 3S 0.18761 0.10773 -0.01226 -0.06571 -0.17955 52 3PX 0.00518 -0.00524 0.00451 -0.00040 -0.00932 53 3PY 0.00546 -0.01784 0.00001 0.00861 0.03889 54 3PZ 0.00638 -0.00269 -0.00014 -0.00279 -0.01637 55 4XX -0.00074 0.00076 0.00011 -0.00151 -0.00477 56 4YY 0.00374 -0.00741 -0.00015 0.00369 0.01016 57 4ZZ -0.00472 0.00513 0.00047 -0.00010 0.00048 58 4XY -0.00067 0.00119 0.00021 -0.00017 0.00149 59 4XZ -0.00196 0.00236 -0.00017 0.00002 0.00246 60 4YZ -0.00143 0.00346 -0.00009 0.00087 0.00254 61 5 H 1S 0.07056 -0.04277 -0.00107 0.03079 0.09334 62 2S 0.01290 -0.00874 -0.00181 0.01474 0.03179 63 6 H 1S 0.06841 -0.04375 -0.00808 0.03306 0.08667 64 2S 0.01612 -0.00724 -0.00285 0.01302 0.03160 65 7 H 1S 0.07059 0.04273 -0.00105 -0.03079 -0.09335 66 2S 0.01291 0.00873 -0.00180 -0.01474 -0.03179 67 8 H 1S 0.06843 0.04372 -0.00807 -0.03305 -0.08667 68 2S 0.01613 0.00723 -0.00284 -0.01301 -0.03160 69 9 C 1S -0.00474 0.01206 -0.07241 0.09541 -0.02252 70 2S 0.00927 -0.02322 0.14728 -0.19676 0.04505 71 2PX 0.00303 0.01226 -0.08529 -0.03098 0.01197 72 2PY -0.00304 -0.01516 -0.15597 -0.13078 0.03062 73 2PZ 0.00726 -0.00043 -0.08057 0.01990 0.00231 74 3S 0.00866 -0.02694 0.12859 -0.18872 0.05488 75 3PX 0.00050 0.00446 -0.02247 0.00190 0.00808 76 3PY 0.00014 0.00038 -0.02897 -0.02718 0.00269 77 3PZ 0.00263 -0.00236 -0.01967 0.01220 0.00726 78 4XX -0.00120 0.00037 -0.01419 0.00289 -0.00136 79 4YY 0.00015 0.00102 0.00714 0.00733 -0.00180 80 4ZZ 0.00048 0.00010 -0.00463 -0.00003 0.00049 81 4XY 0.00019 0.00103 -0.00809 -0.00479 0.00178 82 4XZ -0.00033 0.00044 -0.00622 -0.00762 0.00190 83 4YZ -0.00006 0.00039 -0.00772 0.00423 -0.00014 84 10 H 1S -0.00059 -0.01420 0.05359 -0.11567 0.02287 85 2S -0.00151 -0.00614 0.01636 -0.04773 0.01077 86 11 C 1S -0.00475 -0.01207 -0.07241 -0.09541 0.02251 87 2S 0.00928 0.02324 0.14730 0.19677 -0.04502 88 2PX 0.00302 -0.01226 -0.08533 0.03101 -0.01199 89 2PY 0.00304 -0.01515 0.15591 -0.13078 0.03065 90 2PZ 0.00726 0.00044 -0.08062 -0.01986 -0.00235 91 3S 0.00868 0.02694 0.12861 0.18872 -0.05486 92 3PX 0.00049 -0.00446 -0.02247 -0.00190 -0.00808 93 3PY -0.00014 0.00038 0.02896 -0.02719 0.00269 94 3PZ 0.00264 0.00236 -0.01968 -0.01219 -0.00727 95 4XX -0.00120 -0.00037 -0.01419 -0.00289 0.00136 96 4YY 0.00015 -0.00102 0.00715 -0.00733 0.00180 97 4ZZ 0.00048 -0.00010 -0.00463 0.00003 -0.00050 98 4XY -0.00019 0.00103 0.00808 -0.00478 0.00178 99 4XZ -0.00033 -0.00044 -0.00622 0.00762 -0.00190 100 4YZ 0.00006 0.00039 0.00772 0.00424 -0.00014 101 12 H 1S -0.00058 0.01420 0.05360 0.11567 -0.02286 102 2S -0.00151 0.00614 0.01636 0.04773 -0.01077 103 13 H 1S -0.00147 0.07839 0.00120 -0.00007 0.01615 104 2S -0.00161 0.01907 0.00015 0.00330 0.00472 105 14 H 1S -0.00151 -0.07839 0.00121 0.00005 -0.01616 106 2S -0.00162 -0.01907 0.00015 -0.00331 -0.00473 107 15 C 1S 0.10569 -0.06445 0.01275 -0.00729 -0.08065 108 2S -0.20534 0.12815 -0.02555 0.01533 0.16376 109 2PX -0.00704 0.04459 0.01059 0.00457 0.02125 110 2PY -0.05188 -0.07804 -0.00820 -0.00963 -0.10415 111 2PZ 0.01103 0.03745 -0.00022 -0.00673 -0.00044 112 3S -0.15233 0.07292 -0.02504 0.00481 0.12771 113 3PX 0.00249 -0.00657 0.00269 -0.00316 -0.00806 114 3PY -0.00493 -0.02229 -0.00068 -0.00246 -0.03749 115 3PZ 0.00882 -0.01008 -0.00274 -0.00497 -0.01707 116 4XX 0.00670 0.00004 0.00186 0.00029 -0.00146 117 4YY -0.00490 -0.00641 -0.00089 -0.00069 -0.00748 118 4ZZ 0.00601 0.00096 0.00004 -0.00053 -0.00057 119 4XY -0.00085 -0.00408 0.00012 -0.00033 -0.00109 120 4XZ -0.00471 0.00713 -0.00107 0.00002 0.00613 121 4YZ -0.00176 -0.00268 -0.00031 0.00080 0.00192 122 16 H 1S -0.06121 0.03838 -0.01006 0.00877 0.08123 123 2S -0.01269 0.00262 -0.00390 0.00345 0.02734 124 17 C 1S 0.10572 0.06440 0.01273 0.00728 0.08066 125 2S -0.20540 -0.12804 -0.02552 -0.01531 -0.16378 126 2PX -0.00706 -0.04457 0.01060 -0.00458 -0.02124 127 2PY 0.05185 -0.07810 0.00822 -0.00964 -0.10415 128 2PZ 0.01098 -0.03741 -0.00022 0.00673 0.00051 129 3S -0.15237 -0.07284 -0.02502 -0.00479 -0.12772 130 3PX 0.00248 0.00657 0.00269 0.00316 0.00806 131 3PY 0.00493 -0.02229 0.00068 -0.00246 -0.03748 132 3PZ 0.00882 0.01009 -0.00274 0.00497 0.01710 133 4XX 0.00670 -0.00004 0.00186 -0.00029 0.00146 134 4YY -0.00489 0.00641 -0.00089 0.00069 0.00748 135 4ZZ 0.00601 -0.00096 0.00004 0.00053 0.00056 136 4XY 0.00084 -0.00408 -0.00012 -0.00034 -0.00110 137 4XZ -0.00472 -0.00713 -0.00106 -0.00002 -0.00613 138 4YZ 0.00177 -0.00269 0.00031 0.00080 0.00192 139 18 H 1S -0.06123 -0.03835 -0.01005 -0.00876 -0.08124 140 2S -0.01269 -0.00261 -0.00389 -0.00344 -0.02734 141 19 O 1S 0.00235 0.00715 0.07106 0.02547 -0.00811 142 2S -0.00547 -0.01658 -0.16574 -0.05880 0.01850 143 2PX -0.01378 -0.01548 0.07314 -0.18528 0.05832 144 2PY -0.00429 -0.00676 0.08878 -0.05660 0.01763 145 2PZ -0.00318 -0.00676 0.06651 -0.16879 0.04086 146 3S -0.00824 -0.02075 -0.22093 -0.08042 0.03083 147 3PX -0.00676 -0.00714 0.02848 -0.08559 0.02719 148 3PY -0.00336 -0.00377 0.04836 -0.02428 0.00916 149 3PZ -0.00013 -0.00252 0.02632 -0.07956 0.01598 150 4XX 0.00056 0.00102 -0.00023 0.00599 -0.00168 151 4YY -0.00086 -0.00046 0.01010 -0.00337 0.00116 152 4ZZ 0.00012 0.00029 0.00085 0.00283 -0.00068 153 4XY -0.00114 -0.00052 0.00146 -0.00716 0.00216 154 4XZ -0.00032 0.00003 0.00109 0.00507 -0.00057 155 4YZ -0.00038 -0.00035 0.00257 -0.00696 0.00168 156 20 O 1S 0.00234 -0.00715 0.07106 -0.02548 0.00812 157 2S -0.00547 0.01657 -0.16574 0.05880 -0.01852 158 2PX -0.01378 0.01549 0.07318 0.18528 -0.05830 159 2PY 0.00428 -0.00677 -0.08874 -0.05649 0.01758 160 2PZ -0.00318 0.00676 0.06656 0.16881 -0.04086 161 3S -0.00823 0.02074 -0.22092 0.08043 -0.03086 162 3PX -0.00676 0.00714 0.02850 0.08559 -0.02718 163 3PY 0.00336 -0.00377 -0.04834 -0.02423 0.00914 164 3PZ -0.00013 0.00252 0.02634 0.07957 -0.01598 165 4XX 0.00056 -0.00102 -0.00023 -0.00599 0.00168 166 4YY -0.00086 0.00046 0.01009 0.00336 -0.00115 167 4ZZ 0.00012 -0.00029 0.00085 -0.00283 0.00068 168 4XY 0.00114 -0.00052 -0.00146 -0.00716 0.00216 169 4XZ -0.00032 -0.00003 0.00109 -0.00506 0.00057 170 4YZ 0.00038 -0.00035 -0.00258 -0.00696 0.00168 171 21 C 1S 0.00912 0.00000 -0.12225 0.00000 -0.00001 172 2S -0.01980 0.00000 0.25808 -0.00001 0.00002 173 2PX -0.00441 0.00000 0.06480 -0.00004 0.00003 174 2PY 0.00000 0.01880 0.00003 0.21590 -0.06314 175 2PZ 0.00607 0.00000 0.06779 -0.00004 0.00001 176 3S -0.01502 0.00000 0.24382 -0.00001 0.00002 177 3PX -0.00668 0.00000 0.02132 -0.00001 0.00001 178 3PY 0.00000 0.00189 0.00001 0.05677 -0.01521 179 3PZ -0.00182 0.00000 0.02828 -0.00001 0.00000 180 4XX 0.00069 0.00000 0.00236 0.00000 0.00000 181 4YY -0.00042 0.00000 -0.01362 -0.00001 0.00000 182 4ZZ 0.00029 0.00000 0.00146 0.00000 0.00000 183 4XY 0.00000 -0.00129 0.00000 -0.01287 0.00323 184 4XZ -0.00007 0.00000 -0.00553 0.00000 0.00000 185 4YZ 0.00000 -0.00186 0.00000 -0.01406 0.00448 186 22 H 1S -0.00771 0.00000 0.11585 -0.00001 0.00002 187 2S 0.00021 0.00000 0.03820 0.00000 0.00000 188 23 H 1S -0.00191 0.00000 0.11587 0.00000 0.00000 189 2S 0.00654 0.00000 0.03555 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 1 1 C 1S 0.04252 -0.00808 0.00682 -0.00557 -0.04544 2 2S -0.08562 0.01801 -0.01494 0.01014 0.09133 3 2PX -0.02395 0.00211 0.09662 0.03185 0.00767 4 2PY 0.07739 -0.00184 0.02341 0.08422 0.03419 5 2PZ -0.10180 0.03755 0.00529 0.10165 0.10454 6 3S -0.08412 0.01120 -0.01992 0.02786 0.12228 7 3PX -0.00901 -0.00468 0.04046 0.01506 0.00724 8 3PY 0.02418 -0.00042 0.00273 0.03837 0.00866 9 3PZ -0.03482 0.01450 -0.00660 0.04011 0.04435 10 4XX -0.00235 0.00083 0.00328 0.00497 0.00641 11 4YY -0.00228 0.00097 -0.00078 0.00095 -0.00754 12 4ZZ 0.00761 -0.00105 -0.00188 -0.00213 -0.00294 13 4XY -0.00165 0.00026 0.00069 -0.00075 0.00126 14 4XZ 0.00378 -0.00097 0.00063 -0.00322 -0.00274 15 4YZ -0.00494 0.00010 -0.00096 -0.00328 0.00987 16 2 C 1S -0.10221 0.01242 0.00591 -0.00758 0.06160 17 2S 0.20674 -0.02604 -0.01125 0.01798 -0.12767 18 2PX 0.00354 0.00929 0.04268 0.01428 -0.07387 19 2PY 0.07521 0.01895 0.04313 0.19958 -0.11922 20 2PZ -0.00526 -0.00865 -0.02145 -0.01127 -0.01963 21 3S 0.19341 -0.02642 -0.01498 0.01837 -0.14638 22 3PX 0.00838 0.00957 0.01712 -0.00486 -0.03068 23 3PY 0.03143 0.00913 0.02112 0.08101 -0.04703 24 3PZ -0.00420 -0.00263 -0.00587 -0.01021 -0.00076 25 4XX -0.00818 0.00096 0.00299 -0.00020 0.00863 26 4YY 0.00403 -0.00063 0.00065 0.00238 -0.01114 27 4ZZ -0.00854 0.00205 0.00006 0.00181 0.00992 28 4XY 0.00041 0.00000 -0.00187 -0.00216 0.00005 29 4XZ -0.00002 -0.00128 0.00078 0.00152 0.00499 30 4YZ -0.00151 -0.00002 0.00103 -0.00081 0.00210 31 3 C 1S -0.10221 0.01242 0.00593 -0.00757 -0.06160 32 2S 0.20674 -0.02604 -0.01129 0.01797 0.12767 33 2PX 0.00354 0.00928 0.04265 0.01430 0.07387 34 2PY -0.07521 -0.01895 -0.04311 -0.19957 -0.11924 35 2PZ -0.00522 -0.00862 -0.02147 -0.01115 0.01971 36 3S 0.19341 -0.02641 -0.01502 0.01836 0.14636 37 3PX 0.00839 0.00956 0.01712 -0.00485 0.03067 38 3PY -0.03143 -0.00912 -0.02112 -0.08102 -0.04705 39 3PZ -0.00417 -0.00262 -0.00587 -0.01016 0.00080 40 4XX -0.00818 0.00096 0.00299 -0.00020 -0.00863 41 4YY 0.00404 -0.00063 0.00064 0.00238 0.01114 42 4ZZ -0.00854 0.00206 0.00006 0.00181 -0.00992 43 4XY -0.00041 0.00000 0.00187 0.00216 0.00004 44 4XZ -0.00002 -0.00128 0.00078 0.00152 -0.00499 45 4YZ 0.00150 0.00002 -0.00103 0.00081 0.00208 46 4 C 1S 0.04253 -0.00808 0.00682 -0.00557 0.04544 47 2S -0.08563 0.01802 -0.01494 0.01014 -0.09134 48 2PX -0.02394 0.00210 0.09665 0.03187 -0.00778 49 2PY -0.07745 0.00185 -0.02337 -0.08415 0.03410 50 2PZ -0.10176 0.03755 0.00531 0.10171 -0.10452 51 3S -0.08413 0.01120 -0.01992 0.02787 -0.12229 52 3PX -0.00901 -0.00469 0.04046 0.01506 -0.00728 53 3PY -0.02420 0.00041 -0.00271 -0.03834 0.00862 54 3PZ -0.03481 0.01451 -0.00660 0.04014 -0.04434 55 4XX -0.00235 0.00083 0.00328 0.00497 -0.00641 56 4YY -0.00227 0.00097 -0.00078 0.00096 0.00755 57 4ZZ 0.00760 -0.00105 -0.00189 -0.00214 0.00293 58 4XY 0.00165 -0.00026 -0.00069 0.00075 0.00126 59 4XZ 0.00378 -0.00097 0.00063 -0.00323 0.00273 60 4YZ 0.00495 -0.00010 0.00095 0.00327 0.00987 61 5 H 1S -0.04246 0.01138 0.05536 0.04763 0.06776 62 2S -0.01761 0.01371 0.05147 0.02204 0.03710 63 6 H 1S -0.04640 0.01878 -0.03238 0.04630 0.08456 64 2S -0.02136 0.00974 -0.01511 0.03114 0.05216 65 7 H 1S -0.04247 0.01138 0.05539 0.04762 -0.06777 66 2S -0.01762 0.01370 0.05151 0.02203 -0.03710 67 8 H 1S -0.04641 0.01879 -0.03237 0.04631 -0.08452 68 2S -0.02136 0.00974 -0.01510 0.03115 -0.05213 69 9 C 1S 0.00938 -0.01088 -0.00407 0.00036 0.00588 70 2S -0.02083 0.02183 0.00862 -0.00108 -0.01077 71 2PX -0.02355 -0.04639 -0.05097 0.03424 0.05260 72 2PY 0.04751 0.19528 0.06027 -0.03875 -0.01147 73 2PZ 0.00370 -0.15383 0.06747 -0.01085 0.03789 74 3S -0.00966 0.04435 0.01528 -0.00643 -0.01815 75 3PX -0.00746 -0.00763 -0.02764 0.01432 0.01823 76 3PY 0.01394 0.06104 0.01984 -0.01141 -0.00885 77 3PZ 0.00437 -0.05091 0.03234 -0.00447 0.00578 78 4XX 0.00152 -0.00174 -0.00691 0.00151 0.00273 79 4YY -0.00087 0.00133 -0.00001 0.00014 -0.00110 80 4ZZ 0.00115 0.00280 0.00727 -0.00239 -0.00125 81 4XY 0.00091 0.00669 0.00442 -0.00441 0.00558 82 4XZ -0.00110 -0.00280 0.00205 0.00093 0.00325 83 4YZ 0.00074 0.00165 0.00111 -0.00030 0.00424 84 10 H 1S 0.00745 0.12876 0.00465 -0.00975 -0.03701 85 2S 0.00579 0.07793 0.00771 -0.00248 -0.02723 86 11 C 1S 0.00936 -0.01088 -0.00407 0.00036 -0.00589 87 2S -0.02080 0.02184 0.00862 -0.00108 0.01079 88 2PX -0.02353 -0.04635 -0.05095 0.03423 -0.05261 89 2PY -0.04754 -0.19535 -0.06026 0.03875 -0.01151 90 2PZ 0.00372 -0.15376 0.06749 -0.01085 -0.03786 91 3S -0.00963 0.04435 0.01530 -0.00642 0.01816 92 3PX -0.00746 -0.00762 -0.02763 0.01432 -0.01824 93 3PY -0.01394 -0.06106 -0.01983 0.01142 -0.00886 94 3PZ 0.00437 -0.05089 0.03234 -0.00446 -0.00577 95 4XX 0.00152 -0.00174 -0.00691 0.00150 -0.00273 96 4YY -0.00087 0.00133 -0.00001 0.00014 0.00111 97 4ZZ 0.00115 0.00280 0.00727 -0.00239 0.00125 98 4XY -0.00092 -0.00669 -0.00442 0.00441 0.00558 99 4XZ -0.00110 -0.00280 0.00206 0.00093 -0.00325 100 4YZ -0.00074 -0.00165 -0.00110 0.00030 0.00424 101 12 H 1S 0.00747 0.12877 0.00466 -0.00976 0.03702 102 2S 0.00580 0.07793 0.00772 -0.00248 0.02724 103 13 H 1S 0.11678 0.00022 0.02011 0.11149 0.13179 104 2S 0.05092 0.00380 0.01350 0.06811 0.08344 105 14 H 1S 0.11678 0.00022 0.02014 0.11151 -0.13178 106 2S 0.05092 0.00380 0.01351 0.06812 -0.08343 107 15 C 1S 0.05700 -0.00370 -0.00459 -0.00525 0.06954 108 2S -0.11518 0.00603 0.00983 0.00987 -0.14349 109 2PX 0.08939 -0.01930 -0.02769 -0.11643 0.06286 110 2PY -0.13459 0.00265 -0.00749 -0.12259 0.08213 111 2PZ 0.08855 -0.03279 -0.05978 -0.14402 0.07084 112 3S -0.10504 0.01671 0.01740 0.01928 -0.15379 113 3PX 0.02722 -0.00291 -0.00620 -0.03701 0.02733 114 3PY -0.02906 -0.00142 -0.00402 -0.03504 0.03359 115 3PZ 0.02890 -0.00949 -0.01937 -0.04668 0.03176 116 4XX 0.00703 -0.00040 0.00076 -0.00090 0.00320 117 4YY -0.00386 0.00038 0.00100 0.00204 0.00904 118 4ZZ 0.00295 -0.00007 -0.00049 0.00342 -0.00280 119 4XY -0.00455 0.00015 0.00020 -0.00210 -0.00786 120 4XZ 0.00046 -0.00055 -0.00003 0.00132 -0.00555 121 4YZ -0.00465 0.00026 0.00027 -0.00046 -0.00927 122 16 H 1S -0.06453 0.01841 0.03457 0.12051 -0.13842 123 2S -0.02740 0.01176 0.02240 0.08523 -0.08664 124 17 C 1S 0.05700 -0.00370 -0.00456 -0.00524 -0.06954 125 2S -0.11520 0.00603 0.00978 0.00986 0.14349 126 2PX 0.08937 -0.01930 -0.02768 -0.11643 -0.06288 127 2PY 0.13465 -0.00268 0.00741 0.12247 0.08210 128 2PZ 0.08846 -0.03279 -0.05977 -0.14410 -0.07092 129 3S -0.10505 0.01671 0.01735 0.01925 0.15380 130 3PX 0.02722 -0.00290 -0.00619 -0.03702 -0.02734 131 3PY 0.02908 0.00141 0.00399 0.03500 0.03358 132 3PZ 0.02888 -0.00949 -0.01936 -0.04670 -0.03179 133 4XX 0.00703 -0.00040 0.00076 -0.00090 -0.00320 134 4YY -0.00385 0.00038 0.00101 0.00204 -0.00905 135 4ZZ 0.00294 -0.00007 -0.00049 0.00342 0.00281 136 4XY 0.00455 -0.00015 -0.00020 0.00210 -0.00785 137 4XZ 0.00046 -0.00055 -0.00003 0.00131 0.00556 138 4YZ 0.00466 -0.00026 -0.00027 0.00046 -0.00926 139 18 H 1S -0.06454 0.01841 0.03453 0.12049 0.13844 140 2S -0.02740 0.01176 0.02238 0.08522 0.08666 141 19 O 1S -0.00787 -0.02952 -0.00277 0.01110 0.00414 142 2S 0.01893 0.06741 0.00642 -0.02494 -0.00879 143 2PX 0.00462 0.05357 -0.16046 0.03339 0.06324 144 2PY -0.02735 -0.19858 -0.08018 0.06941 0.01147 145 2PZ 0.00851 -0.05732 0.12568 -0.03153 0.05853 146 3S 0.02410 0.09922 0.00695 -0.04169 -0.02136 147 3PX 0.00459 0.03586 -0.08926 0.01747 0.03350 148 3PY -0.01586 -0.11636 -0.04813 0.04078 0.00387 149 3PZ 0.00533 -0.02718 0.07608 -0.01902 0.02976 150 4XX 0.00143 0.00629 0.00442 -0.00254 0.00039 151 4YY -0.00198 -0.01675 -0.00726 0.00596 0.00109 152 4ZZ 0.00065 0.00841 0.00325 -0.00174 0.00074 153 4XY 0.00204 0.01180 -0.00815 0.00046 0.00280 154 4XZ 0.00007 0.00511 -0.00055 -0.00080 0.00002 155 4YZ 0.00149 0.00144 0.01119 -0.00382 0.00236 156 20 O 1S -0.00787 -0.02952 -0.00277 0.01110 -0.00414 157 2S 0.01893 0.06741 0.00642 -0.02494 0.00879 158 2PX 0.00465 0.05352 -0.16050 0.03342 -0.06330 159 2PY 0.02735 0.19858 0.08018 -0.06940 0.01147 160 2PZ 0.00853 -0.05738 0.12565 -0.03150 -0.05849 161 3S 0.02411 0.09922 0.00696 -0.04169 0.02138 162 3PX 0.00460 0.03583 -0.08929 0.01749 -0.03353 163 3PY 0.01586 0.11636 0.04813 -0.04078 0.00387 164 3PZ 0.00534 -0.02722 0.07606 -0.01900 -0.02974 165 4XX 0.00143 0.00629 0.00441 -0.00254 -0.00040 166 4YY -0.00199 -0.01676 -0.00726 0.00596 -0.00109 167 4ZZ 0.00065 0.00841 0.00325 -0.00174 -0.00074 168 4XY -0.00205 -0.01179 0.00815 -0.00047 0.00280 169 4XZ 0.00007 0.00512 -0.00055 -0.00080 -0.00002 170 4YZ -0.00149 -0.00143 -0.01119 0.00382 0.00235 171 21 C 1S -0.00096 -0.01077 -0.00554 -0.00026 0.00000 172 2S 0.00285 0.02344 0.00837 0.00201 0.00001 173 2PX 0.01561 0.22011 -0.14689 0.00047 -0.00001 174 2PY 0.00002 0.00005 0.00002 -0.00001 -0.07077 175 2PZ 0.00729 0.07972 0.30138 -0.09953 0.00007 176 3S 0.00473 0.04137 0.02727 -0.00855 0.00001 177 3PX 0.00844 0.08451 -0.07300 0.00357 0.00000 178 3PY 0.00001 0.00002 0.00001 0.00000 -0.02803 179 3PZ 0.00408 0.01924 0.11942 -0.04303 0.00003 180 4XX -0.00055 -0.00014 -0.00211 0.00084 0.00000 181 4YY 0.00114 -0.00245 -0.00482 0.00048 0.00000 182 4ZZ -0.00100 -0.00010 0.00614 -0.00098 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00227 184 4XZ -0.00164 -0.01453 -0.00686 0.00449 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S 0.00689 0.10834 -0.09033 0.00871 -0.00001 187 2S 0.00242 0.06408 -0.05002 0.00280 -0.00001 188 23 H 1S 0.00034 0.02997 0.17196 -0.04822 0.00003 189 2S -0.00428 0.02516 0.10560 -0.02523 0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 1 1 C 1S 0.01409 -0.00518 -0.00043 0.00002 0.00885 2 2S -0.03008 0.01145 0.00050 0.00169 -0.01672 3 2PX -0.01783 0.22953 0.07265 -0.12359 0.12736 4 2PY -0.01120 -0.01029 0.01421 0.14010 0.01432 5 2PZ -0.04259 -0.10556 -0.07138 -0.15624 0.07836 6 3S -0.04059 0.01712 0.00838 0.00241 -0.05380 7 3PX 0.00234 0.10349 0.03529 -0.05638 0.06027 8 3PY -0.00919 0.00083 0.01009 0.06574 0.03117 9 3PZ -0.02057 -0.04032 -0.02584 -0.07068 0.02679 10 4XX -0.00244 0.00087 -0.00017 -0.00463 0.00343 11 4YY 0.00211 0.00102 -0.00009 -0.00205 0.00505 12 4ZZ 0.00061 -0.00332 -0.00082 0.00507 -0.00687 13 4XY -0.00150 0.00303 0.00087 -0.00124 0.00780 14 4XZ 0.00134 0.00828 0.00353 -0.00200 -0.00167 15 4YZ -0.00352 -0.00012 -0.00057 -0.00272 0.00142 16 2 C 1S -0.02373 -0.00059 -0.00395 -0.00061 0.02736 17 2S 0.04993 -0.00100 0.00775 0.00102 -0.06302 18 2PX -0.01203 0.10551 0.03927 0.12505 0.10103 19 2PY 0.02918 -0.01634 0.00080 0.03525 0.25435 20 2PZ 0.02250 0.00107 0.04135 0.23683 -0.03106 21 3S 0.05783 0.01168 0.01689 0.01222 -0.09500 22 3PX -0.00312 0.04407 0.01128 0.03645 0.04768 23 3PY 0.00934 -0.01977 -0.00853 0.00712 0.07515 24 3PZ 0.02116 -0.00500 0.01308 0.08431 -0.01003 25 4XX -0.00268 -0.00004 0.00022 -0.00440 -0.00057 26 4YY 0.00332 0.00143 0.00081 0.00259 0.01169 27 4ZZ -0.00431 -0.00111 -0.00158 0.00350 -0.00278 28 4XY 0.00058 -0.00365 -0.00091 -0.00120 -0.00320 29 4XZ 0.00067 0.00388 0.00244 -0.00455 0.00024 30 4YZ -0.00094 0.00052 -0.00121 -0.00457 -0.00082 31 3 C 1S 0.02373 -0.00064 -0.00396 -0.00059 -0.02737 32 2S -0.04992 -0.00089 0.00778 0.00097 0.06302 33 2PX 0.01217 0.10550 0.03927 0.12516 -0.10096 34 2PY 0.02918 0.01630 -0.00080 -0.03525 0.25432 35 2PZ -0.02248 0.00106 0.04135 0.23683 0.03107 36 3S -0.05781 0.01182 0.01693 0.01212 0.09501 37 3PX 0.00317 0.04406 0.01128 0.03649 -0.04765 38 3PY 0.00936 0.01976 0.00853 -0.00711 0.07515 39 3PZ -0.02116 -0.00500 0.01308 0.08430 0.01005 40 4XX 0.00268 -0.00005 0.00021 -0.00440 0.00056 41 4YY -0.00332 0.00144 0.00081 0.00261 -0.01169 42 4ZZ 0.00431 -0.00112 -0.00159 0.00349 0.00279 43 4XY 0.00059 0.00365 0.00091 0.00120 -0.00320 44 4XZ -0.00067 0.00388 0.00244 -0.00454 -0.00024 45 4YZ -0.00093 -0.00052 0.00121 0.00457 -0.00080 46 4 C 1S -0.01410 -0.00514 -0.00042 0.00003 -0.00885 47 2S 0.03009 0.01138 0.00048 0.00168 0.01673 48 2PX 0.01815 0.22947 0.07264 -0.12346 -0.12753 49 2PY -0.01118 0.01035 -0.01421 -0.14024 0.01419 50 2PZ 0.04242 -0.10569 -0.07141 -0.15611 -0.07844 51 3S 0.04061 0.01703 0.00836 0.00238 0.05380 52 3PX -0.00219 0.10348 0.03530 -0.05633 -0.06035 53 3PY -0.00919 -0.00080 -0.01008 -0.06582 0.03111 54 3PZ 0.02051 -0.04038 -0.02585 -0.07063 -0.02684 55 4XX 0.00244 0.00088 -0.00017 -0.00463 -0.00345 56 4YY -0.00212 0.00102 -0.00008 -0.00205 -0.00505 57 4ZZ -0.00061 -0.00332 -0.00082 0.00507 0.00688 58 4XY -0.00150 -0.00302 -0.00087 0.00124 0.00780 59 4XZ -0.00133 0.00828 0.00353 -0.00200 0.00166 60 4YZ -0.00351 0.00013 0.00057 0.00273 0.00143 61 5 H 1S -0.03163 0.09961 0.02813 -0.06373 0.08250 62 2S -0.02290 0.06371 0.00942 -0.04922 0.07449 63 6 H 1S -0.02587 -0.12777 -0.05388 0.01224 -0.02405 64 2S -0.01211 -0.10029 -0.04353 0.00925 -0.01493 65 7 H 1S 0.03176 0.09954 0.02812 -0.06366 -0.08258 66 2S 0.02297 0.06366 0.00941 -0.04915 -0.07455 67 8 H 1S 0.02569 -0.12783 -0.05390 0.01220 0.02407 68 2S 0.01197 -0.10032 -0.04354 0.00922 0.01495 69 9 C 1S 0.04335 0.00845 -0.00359 -0.00432 0.00571 70 2S -0.08674 -0.02287 0.01071 0.00807 -0.00805 71 2PX 0.13352 -0.09441 0.13127 -0.02799 -0.01140 72 2PY -0.07238 -0.02201 0.00097 -0.01146 -0.00268 73 2PZ 0.20091 -0.03041 0.16379 -0.02591 0.02554 74 3S -0.13910 -0.00846 0.01258 0.01684 -0.04800 75 3PX 0.03562 -0.03416 0.04730 -0.00534 -0.00374 76 3PY -0.00526 -0.00616 0.00331 0.00034 0.01917 77 3PZ 0.05308 -0.00395 0.06048 -0.00700 0.01614 78 4XX 0.01110 0.00027 0.00659 -0.00395 -0.00160 79 4YY -0.00181 0.00045 -0.00230 0.00138 0.00149 80 4ZZ -0.00421 0.00122 -0.00650 0.00176 0.00185 81 4XY 0.01347 -0.00069 0.00450 -0.00022 -0.00121 82 4XZ 0.00594 -0.00537 0.00274 -0.00138 0.00025 83 4YZ 0.02186 -0.00208 0.00452 -0.00011 0.00320 84 10 H 1S -0.18979 0.01004 -0.08951 0.01445 -0.01389 85 2S -0.14823 0.01116 -0.07276 0.00773 -0.00334 86 11 C 1S -0.04334 0.00850 -0.00357 -0.00431 -0.00571 87 2S 0.08672 -0.02297 0.01068 0.00806 0.00807 88 2PX -0.13359 -0.09425 0.13135 -0.02800 0.01136 89 2PY -0.07246 0.02206 -0.00085 0.01145 -0.00261 90 2PZ -0.20082 -0.03018 0.16388 -0.02587 -0.02551 91 3S 0.13910 -0.00863 0.01252 0.01682 0.04803 92 3PX -0.03565 -0.03412 0.04732 -0.00534 0.00371 93 3PY -0.00528 0.00616 -0.00328 -0.00034 0.01918 94 3PZ -0.05304 -0.00388 0.06050 -0.00698 -0.01613 95 4XX -0.01110 0.00029 0.00659 -0.00395 0.00159 96 4YY 0.00183 0.00045 -0.00231 0.00138 -0.00149 97 4ZZ 0.00419 0.00121 -0.00650 0.00176 -0.00185 98 4XY 0.01347 0.00068 -0.00451 0.00022 -0.00121 99 4XZ -0.00596 -0.00537 0.00274 -0.00138 -0.00025 100 4YZ 0.02186 0.00205 -0.00453 0.00011 0.00320 101 12 H 1S 0.18976 0.00981 -0.08960 0.01443 0.01386 102 2S 0.14821 0.01098 -0.07283 0.00772 0.00331 103 13 H 1S -0.03817 -0.00202 0.00460 0.02009 -0.13986 104 2S -0.02415 0.00275 0.00597 0.01919 -0.14215 105 14 H 1S 0.03817 -0.00210 0.00457 0.02001 0.13989 106 2S 0.02416 0.00269 0.00594 0.01911 0.14218 107 15 C 1S -0.01120 0.00123 -0.00258 0.00504 -0.00673 108 2S 0.02096 -0.00225 0.00789 -0.01054 0.01763 109 2PX -0.01418 0.00930 -0.03107 -0.15437 0.12092 110 2PY -0.01096 0.05728 0.03602 0.19638 0.01505 111 2PZ -0.03531 -0.05810 -0.01672 -0.07691 0.16402 112 3S 0.03568 -0.00526 -0.00336 -0.01433 0.02552 113 3PX 0.00017 0.00837 -0.01602 -0.06153 0.01627 114 3PY 0.00468 0.01739 0.01228 0.07220 0.03697 115 3PZ -0.01228 -0.02818 -0.00603 -0.02511 0.03665 116 4XX 0.00010 0.00217 -0.00089 -0.00438 0.00156 117 4YY -0.00214 0.00038 0.00117 0.00309 -0.00777 118 4ZZ -0.00008 -0.00265 0.00011 0.00260 0.00084 119 4XY 0.00198 0.00173 0.00026 0.00082 -0.00670 120 4XZ 0.00022 -0.00064 0.00069 -0.00131 0.00156 121 4YZ 0.00367 0.00011 0.00047 0.00074 -0.01097 122 16 H 1S 0.03401 0.00329 0.00877 0.01612 -0.11249 123 2S 0.02851 0.00142 0.00536 0.01596 -0.10978 124 17 C 1S 0.01120 0.00120 -0.00259 0.00504 0.00674 125 2S -0.02096 -0.00219 0.00791 -0.01054 -0.01765 126 2PX 0.01416 0.00925 -0.03108 -0.15425 -0.12102 127 2PY -0.01102 -0.05727 -0.03602 -0.19647 0.01477 128 2PZ 0.03524 -0.05815 -0.01672 -0.07665 -0.16411 129 3S -0.03569 -0.00516 -0.00332 -0.01435 -0.02554 130 3PX -0.00018 0.00836 -0.01602 -0.06151 -0.01631 131 3PY 0.00466 -0.01740 -0.01229 -0.07225 0.03688 132 3PZ 0.01224 -0.02820 -0.00603 -0.02504 -0.03670 133 4XX -0.00010 0.00217 -0.00089 -0.00437 -0.00157 134 4YY 0.00215 0.00037 0.00116 0.00309 0.00776 135 4ZZ 0.00007 -0.00265 0.00011 0.00260 -0.00082 136 4XY 0.00198 -0.00173 -0.00027 -0.00082 -0.00671 137 4XZ -0.00022 -0.00064 0.00069 -0.00131 -0.00156 138 4YZ 0.00367 -0.00012 -0.00047 -0.00073 -0.01097 139 18 H 1S -0.03400 0.00339 0.00880 0.01602 0.11250 140 2S -0.02851 0.00150 0.00539 0.01586 0.10979 141 19 O 1S 0.01679 -0.01265 0.02332 -0.00419 -0.00047 142 2S -0.03654 0.02828 -0.05159 0.00895 0.00287 143 2PX 0.20199 0.12849 -0.15393 0.02088 0.04588 144 2PY 0.02971 -0.00069 -0.02254 -0.01387 0.02101 145 2PZ 0.12172 0.05235 -0.18969 0.04674 -0.05290 146 3S -0.08737 0.04943 -0.10464 0.01778 -0.00118 147 3PX 0.10904 0.07158 -0.08070 0.01161 0.03277 148 3PY 0.00789 -0.00891 -0.00853 -0.00959 0.01276 149 3PZ 0.05878 0.02963 -0.10571 0.03041 -0.03684 150 4XX -0.00009 -0.00066 0.00830 -0.00066 -0.00101 151 4YY 0.00227 -0.00028 -0.00209 -0.00071 0.00156 152 4ZZ 0.00538 -0.00301 0.00039 -0.00005 0.00122 153 4XY 0.00859 0.00643 -0.00493 0.00083 0.00145 154 4XZ 0.00199 -0.00353 0.00344 -0.00036 0.00144 155 4YZ 0.00511 0.00043 -0.00949 0.00241 -0.00199 156 20 O 1S -0.01680 -0.01263 0.02333 -0.00419 0.00046 157 2S 0.03655 0.02823 -0.05160 0.00895 -0.00285 158 2PX -0.20189 0.12872 -0.15384 0.02093 -0.04589 159 2PY 0.02961 0.00072 0.02243 0.01388 0.02107 160 2PZ -0.12176 0.05251 -0.18963 0.04669 0.05296 161 3S 0.08738 0.04932 -0.10468 0.01778 0.00124 162 3PX -0.10898 0.07170 -0.08065 0.01164 -0.03278 163 3PY 0.00785 0.00894 0.00847 0.00960 0.01280 164 3PZ -0.05880 0.02971 -0.10568 0.03038 0.03688 165 4XX 0.00009 -0.00066 0.00830 -0.00066 0.00101 166 4YY -0.00226 -0.00028 -0.00208 -0.00071 -0.00156 167 4ZZ -0.00539 -0.00300 0.00038 -0.00005 -0.00122 168 4XY 0.00858 -0.00644 0.00493 -0.00083 0.00145 169 4XZ -0.00200 -0.00353 0.00343 -0.00036 -0.00144 170 4YZ 0.00511 -0.00044 0.00949 -0.00241 -0.00199 171 21 C 1S 0.00001 0.01984 -0.02042 -0.00014 0.00000 172 2S -0.00002 -0.04354 0.04012 0.00102 0.00000 173 2PX 0.00012 0.00904 0.29898 -0.03916 0.00001 174 2PY -0.19149 0.00008 0.00010 0.00000 -0.00993 175 2PZ -0.00011 -0.19827 0.06949 0.01120 0.00003 176 3S -0.00002 -0.05140 0.05410 0.00650 0.00000 177 3PX 0.00004 -0.00560 0.10990 -0.00776 0.00001 178 3PY -0.08924 0.00004 0.00004 0.00000 0.00178 179 3PZ -0.00005 -0.08656 0.01967 0.01501 0.00002 180 4XX 0.00000 -0.00314 0.02270 -0.00375 0.00000 181 4YY 0.00001 0.01635 -0.02992 0.00468 0.00000 182 4ZZ -0.00001 -0.01229 0.00793 -0.00148 0.00000 183 4XY 0.00391 -0.00001 0.00001 0.00000 -0.00212 184 4XZ 0.00000 0.00183 -0.00456 -0.00025 0.00000 185 4YZ 0.00850 -0.00001 0.00000 0.00000 0.00432 186 22 H 1S 0.00006 -0.00143 0.19586 -0.02669 0.00000 187 2S 0.00005 0.00860 0.14792 -0.02504 0.00000 188 23 H 1S -0.00009 -0.12919 0.03838 0.00245 0.00000 189 2S -0.00005 -0.07771 0.03203 -0.01651 -0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.38964 -0.38415 -0.37328 -0.35525 -0.34882 1 1 C 1S -0.00306 0.02068 0.00248 -0.00130 0.00272 2 2S 0.00756 -0.04515 0.00036 0.00386 -0.00792 3 2PX -0.08122 0.04518 -0.15598 0.08166 -0.08062 4 2PY -0.07403 0.21895 0.01045 -0.00259 -0.04211 5 2PZ -0.00727 0.16422 0.09242 -0.04277 0.06564 6 3S 0.00374 -0.08485 -0.04622 -0.00035 0.00102 7 3PX -0.03275 0.01862 -0.06144 0.02251 -0.03262 8 3PY -0.03473 0.09035 0.04180 -0.01348 -0.01866 9 3PZ -0.01612 0.08311 0.06033 -0.02689 0.02498 10 4XX -0.00435 0.01048 -0.00122 0.00088 -0.00329 11 4YY 0.00171 -0.00682 0.00236 -0.00078 0.00059 12 4ZZ 0.00110 0.00220 0.00011 -0.00014 0.00285 13 4XY -0.00073 0.00053 -0.01121 0.00586 -0.00004 14 4XZ -0.00447 -0.00227 -0.00668 0.00433 -0.00978 15 4YZ 0.00023 0.00023 0.00379 -0.00186 0.00002 16 2 C 1S 0.00338 0.00256 0.00623 -0.00443 0.00777 17 2S -0.00580 -0.00655 -0.01853 0.01276 -0.01953 18 2PX 0.00252 -0.01301 -0.05238 0.01327 0.09598 19 2PY -0.01297 0.05037 0.13674 -0.05875 0.02132 20 2PZ -0.01547 -0.03913 0.03074 -0.01261 -0.06735 21 3S -0.01603 -0.01082 0.01222 -0.01657 -0.01460 22 3PX 0.00159 0.01051 -0.05379 0.02958 0.05667 23 3PY -0.00482 0.00967 0.01682 -0.00961 0.00984 24 3PZ -0.00693 0.01470 0.01453 -0.00025 -0.04227 25 4XX 0.00094 -0.00035 -0.00514 0.00165 -0.00137 26 4YY -0.00197 0.00347 0.00662 -0.00265 0.00411 27 4ZZ 0.00151 -0.00077 -0.00026 -0.00010 0.00218 28 4XY -0.00435 0.00588 0.00128 -0.00025 -0.00135 29 4XZ -0.00133 -0.00138 -0.00402 0.00235 -0.00624 30 4YZ -0.00223 0.01022 -0.00123 0.00048 0.00250 31 3 C 1S 0.00339 0.00256 -0.00622 0.00443 0.00778 32 2S -0.00583 -0.00656 0.01853 -0.01277 -0.01954 33 2PX 0.00253 -0.01299 0.05234 -0.01321 0.09598 34 2PY 0.01286 -0.05041 0.13676 -0.05874 -0.02135 35 2PZ -0.01546 -0.03911 -0.03086 0.01262 -0.06731 36 3S -0.01607 -0.01081 -0.01225 0.01656 -0.01468 37 3PX 0.00158 0.01052 0.05379 -0.02955 0.05668 38 3PY 0.00480 -0.00965 0.01682 -0.00963 -0.00988 39 3PZ -0.00693 0.01470 -0.01456 0.00025 -0.04225 40 4XX 0.00094 -0.00035 0.00515 -0.00165 -0.00137 41 4YY -0.00196 0.00346 -0.00663 0.00265 0.00410 42 4ZZ 0.00151 -0.00076 0.00026 0.00010 0.00218 43 4XY 0.00435 -0.00588 0.00128 -0.00025 0.00135 44 4XZ -0.00133 -0.00137 0.00401 -0.00235 -0.00624 45 4YZ 0.00223 -0.01022 -0.00122 0.00048 -0.00250 46 4 C 1S -0.00306 0.02068 -0.00249 0.00130 0.00272 47 2S 0.00757 -0.04515 -0.00035 -0.00387 -0.00793 48 2PX -0.08126 0.04526 0.15595 -0.08171 -0.08064 49 2PY 0.07398 -0.21885 0.01046 -0.00253 0.04211 50 2PZ -0.00726 0.16435 -0.09246 0.04280 0.06561 51 3S 0.00374 -0.08487 0.04622 0.00034 0.00102 52 3PX -0.03277 0.01866 0.06139 -0.02253 -0.03265 53 3PY 0.03467 -0.09030 0.04179 -0.01344 0.01867 54 3PZ -0.01612 0.08317 -0.06037 0.02690 0.02492 55 4XX -0.00435 0.01048 0.00123 -0.00089 -0.00330 56 4YY 0.00171 -0.00682 -0.00236 0.00079 0.00059 57 4ZZ 0.00110 0.00220 -0.00012 0.00015 0.00286 58 4XY 0.00072 -0.00052 -0.01121 0.00586 0.00003 59 4XZ -0.00447 -0.00227 0.00668 -0.00434 -0.00978 60 4YZ -0.00024 -0.00022 0.00379 -0.00186 -0.00002 61 5 H 1S -0.06092 0.08550 -0.08472 0.04663 -0.05425 62 2S -0.04167 0.08607 -0.09765 0.06872 -0.05670 63 6 H 1S 0.02000 0.07972 0.11099 -0.05667 0.05822 64 2S 0.02528 0.07534 0.09568 -0.05379 0.06181 65 7 H 1S -0.06092 0.08548 0.08473 -0.04668 -0.05427 66 2S -0.04169 0.08604 0.09768 -0.06876 -0.05667 67 8 H 1S 0.02003 0.07975 -0.11098 0.05669 0.05821 68 2S 0.02531 0.07537 -0.09568 0.05381 0.06182 69 9 C 1S -0.01690 -0.00694 0.01729 0.03094 0.00026 70 2S 0.03770 0.01691 -0.03519 -0.07034 -0.00350 71 2PX -0.11955 -0.02820 0.05550 -0.07435 -0.12387 72 2PY -0.23104 -0.11837 -0.00840 0.00358 0.18251 73 2PZ 0.09965 0.03296 -0.08249 -0.04465 0.12767 74 3S 0.05890 0.02342 -0.07143 -0.10609 -0.00156 75 3PX -0.05942 -0.01764 0.05555 0.00856 -0.08671 76 3PY -0.05968 -0.02883 0.01930 0.05218 0.05863 77 3PZ 0.04603 0.00578 -0.03758 0.01252 0.08088 78 4XX -0.01016 -0.00359 0.00611 -0.00543 -0.00039 79 4YY 0.00909 0.00439 0.00396 0.01151 -0.00544 80 4ZZ -0.00693 -0.00474 -0.00789 -0.00274 0.00897 81 4XY 0.00674 0.00170 0.00605 0.00329 0.00188 82 4XZ -0.00732 -0.00269 -0.00251 -0.00900 0.00648 83 4YZ 0.00406 0.00262 -0.00412 0.00351 -0.00620 84 10 H 1S -0.10330 -0.05199 0.00693 -0.00527 0.04078 85 2S -0.09580 -0.05557 0.01354 0.00960 0.05589 86 11 C 1S -0.01689 -0.00695 -0.01730 -0.03094 0.00028 87 2S 0.03767 0.01691 0.03519 0.07034 -0.00353 88 2PX -0.11956 -0.02822 -0.05554 0.07429 -0.12387 89 2PY 0.23106 0.11838 -0.00831 0.00352 -0.18250 90 2PZ 0.09954 0.03293 0.08253 0.04471 0.12774 91 3S 0.05884 0.02343 0.07145 0.10610 -0.00161 92 3PX -0.05940 -0.01765 -0.05558 -0.00862 -0.08670 93 3PY 0.05967 0.02883 0.01932 0.05215 -0.05866 94 3PZ 0.04600 0.00578 0.03759 -0.01250 0.08093 95 4XX -0.01016 -0.00359 -0.00612 0.00543 -0.00040 96 4YY 0.00909 0.00439 -0.00395 -0.01150 -0.00543 97 4ZZ -0.00693 -0.00473 0.00789 0.00274 0.00897 98 4XY -0.00675 -0.00170 0.00604 0.00330 -0.00188 99 4XZ -0.00731 -0.00269 0.00251 0.00900 0.00648 100 4YZ -0.00407 -0.00262 -0.00412 0.00352 0.00620 101 12 H 1S -0.10331 -0.05199 -0.00696 0.00529 0.04078 102 2S -0.09580 -0.05557 -0.01357 -0.00957 0.05590 103 13 H 1S -0.01386 0.03208 -0.07865 0.03238 0.02010 104 2S -0.01010 0.03590 -0.08718 0.02910 0.02222 105 14 H 1S -0.01391 0.03208 0.07862 -0.03237 0.02011 106 2S -0.01016 0.03590 0.08716 -0.02909 0.02222 107 15 C 1S 0.00999 -0.01763 -0.01083 0.00563 0.00511 108 2S -0.02444 0.04015 0.02194 -0.00836 -0.01106 109 2PX -0.02179 0.07884 0.05001 -0.02593 0.06475 110 2PY -0.11442 0.19125 0.00065 0.00046 0.08213 111 2PZ -0.06213 0.09326 0.01745 -0.01616 -0.08548 112 3S -0.01837 0.06647 0.07766 -0.05454 -0.01054 113 3PX -0.00347 0.03124 0.03148 -0.02534 0.03997 114 3PY -0.03865 0.05037 0.01266 -0.00307 0.03212 115 3PZ -0.02362 0.02972 0.01973 -0.01901 -0.04541 116 4XX 0.00311 -0.00315 0.00321 -0.00086 0.00326 117 4YY -0.00326 0.00571 -0.00484 0.00224 0.00106 118 4ZZ 0.00360 -0.00915 -0.00062 0.00079 -0.00378 119 4XY 0.00094 -0.00115 -0.00197 0.00123 0.00182 120 4XZ 0.00264 -0.00609 0.00205 -0.00113 -0.00290 121 4YZ 0.00077 -0.00279 0.00017 0.00078 -0.00156 122 16 H 1S 0.06120 -0.11466 -0.01198 0.01065 -0.01680 123 2S 0.05786 -0.11957 -0.00970 0.00874 -0.01665 124 17 C 1S 0.00999 -0.01763 0.01083 -0.00563 0.00511 125 2S -0.02443 0.04015 -0.02196 0.00836 -0.01107 126 2PX -0.02173 0.07885 -0.05001 0.02595 0.06478 127 2PY 0.11437 -0.19118 0.00074 0.00045 -0.08218 128 2PZ -0.06214 0.09340 -0.01747 0.01612 -0.08541 129 3S -0.01835 0.06649 -0.07766 0.05454 -0.01060 130 3PX -0.00345 0.03125 -0.03147 0.02536 0.03997 131 3PY 0.03862 -0.05035 0.01269 -0.00306 -0.03215 132 3PZ -0.02363 0.02977 -0.01974 0.01899 -0.04540 133 4XX 0.00311 -0.00315 -0.00321 0.00086 0.00326 134 4YY -0.00326 0.00571 0.00484 -0.00224 0.00106 135 4ZZ 0.00360 -0.00916 0.00062 -0.00079 -0.00378 136 4XY -0.00093 0.00115 -0.00197 0.00123 -0.00182 137 4XZ 0.00265 -0.00609 -0.00204 0.00113 -0.00290 138 4YZ -0.00076 0.00278 0.00017 0.00078 0.00156 139 18 H 1S 0.06114 -0.11466 0.01201 -0.01065 -0.01682 140 2S 0.05781 -0.11957 0.00974 -0.00874 -0.01668 141 19 O 1S -0.03751 -0.01426 0.01760 0.03612 0.01840 142 2S 0.07463 0.02609 -0.03963 -0.07271 -0.03593 143 2PX 0.04367 0.02397 -0.17542 -0.06762 -0.13865 144 2PY -0.20890 -0.08345 0.09715 0.41167 0.10590 145 2PZ 0.11689 0.03183 0.20953 -0.03332 0.09789 146 3S 0.17861 0.07437 -0.06342 -0.13345 -0.08448 147 3PX 0.02999 0.01452 -0.12787 -0.04969 -0.09599 148 3PY -0.12844 -0.05038 0.06187 0.27481 0.06910 149 3PZ 0.07703 0.02166 0.13953 -0.02382 0.06029 150 4XX 0.00403 0.00041 0.00514 -0.00060 0.01004 151 4YY -0.01542 -0.00641 0.00348 0.02028 0.00697 152 4ZZ -0.00532 -0.00242 -0.00345 -0.00181 -0.00747 153 4XY 0.00011 -0.00003 -0.00861 -0.00813 -0.00210 154 4XZ -0.00067 -0.00041 -0.00243 0.00199 -0.00135 155 4YZ 0.00249 -0.00081 0.00771 -0.00315 0.00640 156 20 O 1S -0.03750 -0.01426 -0.01761 -0.03611 0.01842 157 2S 0.07461 0.02610 0.03967 0.07269 -0.03597 158 2PX 0.04354 0.02397 0.17543 0.06741 -0.13857 159 2PY 0.20889 0.08350 0.09723 0.41164 -0.10616 160 2PZ 0.11692 0.03179 -0.20953 0.03326 0.09781 161 3S 0.17857 0.07438 0.06349 0.13340 -0.08456 162 3PX 0.02991 0.01452 0.12788 0.04955 -0.09594 163 3PY 0.12843 0.05042 0.06193 0.27479 -0.06929 164 3PZ 0.07705 0.02163 -0.13952 0.02378 0.06023 165 4XX 0.00403 0.00041 -0.00513 0.00061 0.01004 166 4YY -0.01542 -0.00641 -0.00349 -0.02028 0.00698 167 4ZZ -0.00532 -0.00242 0.00345 0.00181 -0.00747 168 4XY -0.00010 0.00003 -0.00861 -0.00813 0.00211 169 4XZ -0.00067 -0.00041 0.00243 -0.00199 -0.00134 170 4YZ -0.00249 0.00081 0.00771 -0.00315 -0.00640 171 21 C 1S 0.03129 0.01594 0.00001 -0.00001 -0.02086 172 2S -0.07640 -0.03967 -0.00002 0.00002 0.05253 173 2PX 0.15445 0.07162 0.00005 0.00004 0.06520 174 2PY 0.00005 0.00000 -0.06919 -0.17971 0.00004 175 2PZ 0.01808 -0.00012 0.00000 -0.00002 -0.17944 176 3S -0.08253 -0.04566 -0.00002 0.00002 0.06787 177 3PX 0.06700 0.03036 0.00002 0.00000 0.00660 178 3PY 0.00002 0.00000 -0.02101 -0.00550 0.00000 179 3PZ 0.02678 -0.00024 0.00000 -0.00001 -0.04819 180 4XX 0.00403 0.00156 0.00000 0.00000 0.01842 181 4YY 0.01126 0.00389 0.00001 0.00001 -0.00293 182 4ZZ -0.01304 -0.00461 0.00000 -0.00001 -0.01774 183 4XY -0.00001 0.00000 0.01652 0.01811 0.00000 184 4XZ -0.00785 -0.00305 0.00000 0.00000 0.00392 185 4YZ 0.00000 0.00000 -0.00761 0.01714 -0.00001 186 22 H 1S 0.05863 0.02634 0.00001 0.00003 0.10328 187 2S 0.06676 0.02974 0.00002 0.00002 0.09892 188 23 H 1S -0.05619 -0.02392 -0.00002 -0.00003 -0.12006 189 2S -0.05455 -0.01113 -0.00002 -0.00004 -0.15194 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 1 1 C 1S -0.00999 -0.00302 -0.00649 0.00204 -0.00751 2 2S 0.02397 0.00984 0.01911 -0.00732 0.00932 3 2PX 0.14182 -0.16968 -0.00760 0.05502 -0.07888 4 2PY 0.01363 0.01043 -0.27371 -0.09269 -0.01319 5 2PZ -0.17312 -0.18139 0.03441 0.01725 0.03514 6 3S 0.05247 0.02787 0.00793 -0.01555 0.09905 7 3PX 0.07493 -0.08642 -0.00323 0.01733 -0.04012 8 3PY 0.01211 -0.00214 -0.13289 -0.06111 -0.01254 9 3PZ -0.06064 -0.11419 0.03284 -0.01012 0.01887 10 4XX -0.00131 -0.00940 -0.00760 0.00246 -0.00619 11 4YY -0.00038 0.00082 0.01218 0.00278 -0.00399 12 4ZZ -0.00065 0.00560 -0.00678 -0.00717 0.00914 13 4XY 0.00982 -0.01125 -0.00069 -0.00033 -0.00312 14 4XZ 0.00982 -0.00252 -0.00308 0.00570 -0.01276 15 4YZ -0.01005 -0.01132 -0.00383 -0.00204 0.00326 16 2 C 1S -0.01043 0.00118 0.00072 0.01248 -0.01316 17 2S 0.02696 0.00314 -0.00764 -0.02322 0.02809 18 2PX 0.08856 0.10026 0.06198 -0.12501 0.25645 19 2PY -0.05350 -0.02348 0.18179 0.07743 -0.08085 20 2PZ 0.10172 0.23183 -0.05577 0.04042 -0.15993 21 3S 0.02199 -0.05078 0.02048 -0.06290 0.04141 22 3PX 0.04266 0.04287 0.02754 -0.07269 0.19396 23 3PY -0.01133 0.02973 0.04898 0.05953 -0.02276 24 3PZ 0.03862 0.09630 -0.02300 0.03566 -0.14702 25 4XX -0.00064 -0.00141 -0.00777 0.01107 -0.00723 26 4YY -0.00225 -0.00269 0.02072 0.00379 -0.00184 27 4ZZ 0.00156 0.00580 -0.00930 -0.01077 0.00812 28 4XY -0.00277 -0.00456 0.00176 0.00378 -0.00204 29 4XZ 0.00614 -0.00381 -0.00470 -0.00194 -0.00293 30 4YZ -0.00326 -0.00689 -0.00269 -0.00448 0.00138 31 3 C 1S 0.01043 -0.00118 0.00072 0.01248 0.01316 32 2S -0.02695 -0.00313 -0.00765 -0.02321 -0.02810 33 2PX -0.08859 -0.10029 0.06194 -0.12502 -0.25641 34 2PY -0.05359 -0.02349 -0.18185 -0.07742 -0.08079 35 2PZ -0.10163 -0.23178 -0.05584 0.04046 0.15999 36 3S -0.02196 0.05076 0.02051 -0.06287 -0.04141 37 3PX -0.04267 -0.04289 0.02753 -0.07269 -0.19394 38 3PY -0.01136 0.02970 -0.04897 -0.05951 -0.02267 39 3PZ -0.03857 -0.09631 -0.02305 0.03571 0.14702 40 4XX 0.00064 0.00142 -0.00777 0.01107 0.00723 41 4YY 0.00225 0.00266 0.02073 0.00380 0.00184 42 4ZZ -0.00156 -0.00578 -0.00930 -0.01078 -0.00813 43 4XY -0.00278 -0.00455 -0.00177 -0.00378 -0.00203 44 4XZ -0.00614 0.00381 -0.00469 -0.00194 0.00293 45 4YZ -0.00326 -0.00689 0.00266 0.00446 0.00137 46 4 C 1S 0.00999 0.00303 -0.00649 0.00204 0.00752 47 2S -0.02395 -0.00986 0.01910 -0.00731 -0.00934 48 2PX -0.14178 0.16965 -0.00748 0.05505 0.07890 49 2PY 0.01376 0.01033 0.27373 0.09272 -0.01323 50 2PZ 0.17309 0.18135 0.03438 0.01720 -0.03511 51 3S -0.05248 -0.02788 0.00791 -0.01556 -0.09910 52 3PX -0.07493 0.08642 -0.00316 0.01734 0.04013 53 3PY 0.01215 -0.00218 0.13290 0.06110 -0.01256 54 3PZ 0.06065 0.11415 0.03285 -0.01013 -0.01886 55 4XX 0.00129 0.00941 -0.00760 0.00247 0.00620 56 4YY 0.00038 -0.00085 0.01219 0.00278 0.00399 57 4ZZ 0.00066 -0.00558 -0.00679 -0.00717 -0.00915 58 4XY 0.00981 -0.01124 0.00066 0.00033 -0.00312 59 4XZ -0.00982 0.00252 -0.00308 0.00570 0.01276 60 4YZ -0.01005 -0.01133 0.00381 0.00204 0.00325 61 5 H 1S 0.06152 -0.13916 -0.06459 0.01830 -0.06720 62 2S 0.01786 -0.12494 -0.06747 0.04699 -0.11830 63 6 H 1S -0.14062 -0.00337 -0.03759 -0.04874 0.08658 64 2S -0.14963 0.00230 -0.04291 -0.04230 0.10183 65 7 H 1S -0.06154 0.13917 -0.06443 0.01835 0.06723 66 2S -0.01787 0.12494 -0.06732 0.04703 0.11835 67 8 H 1S 0.14058 0.00347 -0.03764 -0.04876 -0.08656 68 2S 0.14957 -0.00219 -0.04298 -0.04235 -0.10178 69 9 C 1S 0.00393 -0.00531 0.00346 -0.01310 0.00046 70 2S -0.01436 0.00843 -0.00540 0.03297 -0.00360 71 2PX 0.06831 -0.04153 0.04074 -0.03641 -0.07536 72 2PY -0.02136 0.01544 -0.07047 0.02277 -0.01351 73 2PZ -0.03287 0.00484 -0.01753 -0.00900 0.10142 74 3S 0.03893 0.03293 -0.01008 0.03756 -0.00175 75 3PX 0.06159 -0.01582 0.02909 -0.01485 -0.08056 76 3PY -0.04200 0.00393 -0.02061 0.01829 0.01805 77 3PZ -0.00486 0.02487 -0.01761 0.00808 0.07063 78 4XX 0.01180 -0.00671 0.00323 -0.01368 0.00967 79 4YY -0.00250 0.00149 0.00236 0.00225 -0.00210 80 4ZZ -0.00724 0.00410 -0.00537 0.00947 -0.00515 81 4XY 0.00318 -0.00175 -0.00108 -0.00084 -0.00516 82 4XZ -0.00161 -0.00018 -0.00258 0.00409 -0.00505 83 4YZ -0.00352 0.00072 0.00251 -0.00145 0.00741 84 10 H 1S -0.01309 0.01729 -0.03246 0.04365 -0.06509 85 2S -0.00243 0.01916 -0.03077 0.03396 -0.07001 86 11 C 1S -0.00394 0.00531 0.00346 -0.01309 -0.00047 87 2S 0.01437 -0.00844 -0.00539 0.03296 0.00361 88 2PX -0.06828 0.04146 0.04076 -0.03639 0.07527 89 2PY -0.02128 0.01535 0.07048 -0.02277 -0.01353 90 2PZ 0.03286 -0.00481 -0.01757 -0.00897 -0.10134 91 3S -0.03892 -0.03292 -0.01009 0.03757 0.00179 92 3PX -0.06156 0.01577 0.02909 -0.01482 0.08050 93 3PY -0.04199 0.00389 0.02062 -0.01828 0.01802 94 3PZ 0.00486 -0.02484 -0.01764 0.00811 -0.07059 95 4XX -0.01180 0.00671 0.00324 -0.01368 -0.00967 96 4YY 0.00250 -0.00149 0.00236 0.00225 0.00211 97 4ZZ 0.00724 -0.00410 -0.00537 0.00947 0.00514 98 4XY 0.00318 -0.00175 0.00108 0.00084 -0.00517 99 4XZ 0.00161 0.00018 -0.00258 0.00409 0.00505 100 4YZ -0.00352 0.00072 -0.00252 0.00145 0.00741 101 12 H 1S 0.01307 -0.01726 -0.03247 0.04363 0.06506 102 2S 0.00240 -0.01913 -0.03078 0.03395 0.06997 103 13 H 1S 0.02692 0.02555 0.15226 0.03721 0.02189 104 2S 0.04164 0.03565 0.16880 0.04308 0.05194 105 14 H 1S -0.02691 -0.02568 0.15223 0.03721 -0.02188 106 2S -0.04162 -0.03579 0.16877 0.04307 -0.05194 107 15 C 1S 0.00476 -0.00272 -0.00196 -0.01120 -0.00590 108 2S -0.00545 0.01587 0.00791 0.02347 0.01966 109 2PX 0.04984 0.14859 0.00092 -0.19346 -0.11971 110 2PY -0.00445 -0.01670 0.21058 0.00895 -0.02872 111 2PZ 0.05527 0.12129 -0.02502 0.20517 0.15116 112 3S -0.04960 -0.07024 -0.00326 0.05551 -0.04890 113 3PX 0.00353 0.02664 -0.00317 -0.12751 -0.12087 114 3PY -0.02034 -0.04058 0.07789 -0.00524 -0.07358 115 3PZ 0.00508 0.00322 -0.02234 0.13574 0.09145 116 4XX -0.00023 0.00152 -0.00351 -0.00665 -0.01019 117 4YY 0.00207 0.00039 0.00856 0.00363 0.00344 118 4ZZ -0.00242 -0.00731 -0.00764 0.00066 0.00537 119 4XY -0.00501 -0.01190 -0.00293 -0.00790 0.00667 120 4XZ -0.00311 -0.00450 -0.00649 -0.00104 -0.00072 121 4YZ -0.00530 -0.00993 -0.00312 0.00356 -0.01174 122 16 H 1S -0.05625 -0.12071 -0.06933 -0.02892 -0.02584 123 2S -0.06638 -0.15111 -0.08117 -0.03232 -0.05062 124 17 C 1S -0.00476 0.00273 -0.00196 -0.01120 0.00590 125 2S 0.00545 -0.01589 0.00791 0.02347 -0.01966 126 2PX -0.04988 -0.14854 0.00083 -0.19349 0.11966 127 2PY -0.00450 -0.01663 -0.21061 -0.00883 -0.02881 128 2PZ -0.05524 -0.12134 -0.02495 0.20514 -0.15110 129 3S 0.04960 0.07022 -0.00321 0.05552 0.04889 130 3PX -0.00355 -0.02660 -0.00319 -0.12753 0.12083 131 3PY -0.02035 -0.04053 -0.07794 0.00531 -0.07362 132 3PZ -0.00505 -0.00322 -0.02229 0.13572 -0.09137 133 4XX 0.00022 -0.00152 -0.00351 -0.00665 0.01019 134 4YY -0.00208 -0.00042 0.00856 0.00362 -0.00346 135 4ZZ 0.00243 0.00733 -0.00764 0.00067 -0.00536 136 4XY -0.00501 -0.01190 0.00291 0.00789 0.00668 137 4XZ 0.00311 0.00451 -0.00649 -0.00105 0.00071 138 4YZ -0.00530 -0.00993 0.00310 -0.00356 -0.01174 139 18 H 1S 0.05625 0.12077 -0.06925 -0.02889 0.02584 140 2S 0.06638 0.15118 -0.08107 -0.03229 0.05062 141 19 O 1S -0.00440 0.00153 -0.00621 0.00387 0.00233 142 2S 0.00432 -0.00463 0.01233 -0.00699 -0.00184 143 2PX -0.17412 0.06317 0.06118 -0.10717 -0.07177 144 2PY -0.09845 0.05455 -0.03243 0.00043 -0.00158 145 2PZ 0.24703 -0.11968 -0.06063 0.16845 0.07455 146 3S 0.03612 0.00558 0.02749 -0.02269 -0.02603 147 3PX -0.13311 0.04304 0.04363 -0.07746 -0.06047 148 3PY -0.06165 0.03944 -0.02182 -0.00021 -0.00652 149 3PZ 0.16752 -0.08420 -0.04206 0.12558 0.06607 150 4XX 0.00451 -0.00313 -0.00401 0.00662 -0.00115 151 4YY -0.00627 0.00197 -0.00166 0.00057 0.00071 152 4ZZ -0.00321 0.00022 0.00221 -0.00374 0.00434 153 4XY -0.00615 0.00148 0.00085 -0.00285 -0.00244 154 4XZ -0.00110 0.00037 0.00081 -0.00132 0.00043 155 4YZ 0.01006 -0.00528 -0.00312 0.00633 0.00287 156 20 O 1S 0.00440 -0.00152 -0.00622 0.00387 -0.00232 157 2S -0.00431 0.00462 0.01234 -0.00699 0.00183 158 2PX 0.17418 -0.06324 0.06111 -0.10721 0.07187 159 2PY -0.09843 0.05452 0.03250 -0.00041 -0.00158 160 2PZ -0.24698 0.11970 -0.06054 0.16850 -0.07464 161 3S -0.03607 -0.00561 0.02749 -0.02268 0.02600 162 3PX 0.13314 -0.04309 0.04358 -0.07749 0.06055 163 3PY -0.06164 0.03943 0.02187 0.00022 -0.00652 164 3PZ -0.16748 0.08422 -0.04200 0.12562 -0.06615 165 4XX -0.00451 0.00313 -0.00401 0.00662 0.00115 166 4YY 0.00626 -0.00197 -0.00166 0.00057 -0.00071 167 4ZZ 0.00320 -0.00022 0.00221 -0.00374 -0.00435 168 4XY -0.00615 0.00148 -0.00085 0.00285 -0.00245 169 4XZ 0.00110 -0.00037 0.00081 -0.00131 -0.00043 170 4YZ 0.01006 -0.00528 0.00312 -0.00634 0.00287 171 21 C 1S 0.00000 0.00000 0.00483 -0.00072 0.00000 172 2S 0.00000 0.00000 -0.01383 0.00372 0.00000 173 2PX -0.00001 0.00002 -0.03289 0.07150 -0.00001 174 2PY 0.01509 0.00163 0.00000 0.00000 -0.00731 175 2PZ 0.00003 -0.00006 0.08195 -0.11325 0.00000 176 3S -0.00001 0.00000 -0.01435 0.00063 0.00000 177 3PX 0.00002 0.00000 -0.00509 0.00276 0.00000 178 3PY -0.01076 0.00629 0.00000 0.00000 -0.01242 179 3PZ 0.00002 -0.00003 0.02067 -0.01325 -0.00002 180 4XX 0.00000 0.00001 -0.00861 0.01578 -0.00001 181 4YY 0.00000 0.00000 -0.00007 0.00386 0.00000 182 4ZZ 0.00001 -0.00001 0.00936 -0.02004 0.00001 183 4XY 0.00912 -0.00345 0.00000 0.00000 0.00582 184 4XZ 0.00000 0.00000 -0.00054 -0.00057 0.00000 185 4YZ -0.01719 0.00727 0.00001 0.00000 -0.00599 186 22 H 1S -0.00001 0.00003 -0.04717 0.08539 -0.00002 187 2S -0.00002 0.00004 -0.05043 0.11070 -0.00003 188 23 H 1S 0.00002 -0.00004 0.05916 -0.10845 0.00002 189 2S 0.00001 -0.00004 0.07280 -0.14171 0.00004 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00699 0.01018 0.08378 0.11232 1 1 C 1S -0.01157 0.01411 -0.01542 0.05242 0.00921 2 2S 0.02704 -0.02559 0.03230 -0.07737 -0.00303 3 2PX -0.00740 0.01029 -0.02050 -0.09415 -0.10181 4 2PY -0.00758 0.01789 0.02724 -0.05158 -0.02535 5 2PZ -0.04300 0.02630 -0.05413 -0.08096 0.00522 6 3S 0.03918 -0.12991 0.14377 -0.73832 -0.26486 7 3PX -0.01335 0.01226 -0.05389 -0.18137 -0.21125 8 3PY -0.00263 -0.01357 0.04793 -0.19734 -0.15851 9 3PZ -0.03372 0.01989 -0.04197 -0.16106 0.07268 10 4XX -0.00183 -0.00649 -0.00244 0.01073 0.00045 11 4YY 0.00255 -0.00565 0.00081 -0.00368 -0.00067 12 4ZZ -0.00267 0.01495 0.00076 0.00228 -0.00186 13 4XY 0.00040 0.00587 -0.00101 0.00323 0.00055 14 4XZ 0.00392 -0.01388 0.00244 0.00026 0.00082 15 4YZ -0.00100 0.00203 -0.00226 0.00682 -0.00837 16 2 C 1S -0.00472 -0.02868 -0.00881 0.02362 -0.04188 17 2S 0.02222 0.05166 0.04384 -0.04894 0.06231 18 2PX -0.03702 0.29287 0.00783 -0.00126 0.03386 19 2PY 0.00638 -0.09317 -0.01683 -0.07481 0.08530 20 2PZ 0.02560 -0.18149 -0.01175 0.00263 -0.01089 21 3S -0.04323 0.21351 -0.08584 -0.26270 0.59795 22 3PX -0.01516 0.37274 0.00143 0.00403 0.12818 23 3PY 0.03919 -0.10316 0.02701 -0.16931 0.23982 24 3PZ 0.04469 -0.21528 -0.03739 0.04887 0.06915 25 4XX -0.01126 0.00019 -0.01993 -0.00062 -0.00326 26 4YY 0.00295 -0.00195 0.00423 0.00824 -0.00911 27 4ZZ 0.00571 -0.00746 0.01353 -0.00332 0.00293 28 4XY 0.00115 0.00501 0.00005 0.00251 -0.00055 29 4XZ 0.00523 0.00384 0.00879 -0.00656 -0.00084 30 4YZ 0.00006 -0.00468 -0.00027 -0.00384 -0.00171 31 3 C 1S -0.00472 -0.02868 0.00879 0.02362 -0.04187 32 2S 0.02221 0.05169 -0.04381 -0.04895 0.06228 33 2PX -0.03711 0.29285 -0.00763 -0.00132 0.03371 34 2PY -0.00640 0.09309 -0.01674 0.07479 -0.08533 35 2PZ 0.02568 -0.18159 0.01164 0.00261 -0.01075 36 3S -0.04329 0.21341 0.08591 -0.26261 0.59787 37 3PX -0.01522 0.37271 -0.00113 0.00392 0.12802 38 3PY -0.03919 0.10305 0.02710 0.16933 -0.23971 39 3PZ 0.04478 -0.21544 0.03721 0.04880 0.06945 40 4XX -0.01125 0.00018 0.01993 -0.00063 -0.00327 41 4YY 0.00295 -0.00194 -0.00423 0.00824 -0.00911 42 4ZZ 0.00570 -0.00746 -0.01353 -0.00332 0.00294 43 4XY -0.00115 -0.00500 0.00004 -0.00252 0.00056 44 4XZ 0.00523 0.00385 -0.00879 -0.00656 -0.00084 45 4YZ -0.00006 0.00467 -0.00027 0.00383 0.00171 46 4 C 1S -0.01157 0.01411 0.01543 0.05242 0.00922 47 2S 0.02705 -0.02558 -0.03231 -0.07739 -0.00304 48 2PX -0.00735 0.01030 0.02049 -0.09421 -0.10190 49 2PY 0.00754 -0.01792 0.02727 0.05150 0.02529 50 2PZ -0.04302 0.02627 0.05412 -0.08098 0.00521 51 3S 0.03913 -0.12990 -0.14384 -0.73835 -0.26510 52 3PX -0.01334 0.01222 0.05384 -0.18148 -0.21143 53 3PY 0.00258 0.01346 0.04799 0.19712 0.15833 54 3PZ -0.03372 0.01981 0.04193 -0.16104 0.07274 55 4XX -0.00182 -0.00650 0.00244 0.01073 0.00046 56 4YY 0.00255 -0.00565 -0.00082 -0.00369 -0.00066 57 4ZZ -0.00267 0.01496 -0.00075 0.00228 -0.00188 58 4XY -0.00040 -0.00587 -0.00102 -0.00322 -0.00054 59 4XZ 0.00393 -0.01387 -0.00245 0.00026 0.00083 60 4YZ 0.00100 -0.00202 -0.00226 -0.00681 0.00837 61 5 H 1S 0.00220 -0.02835 -0.00551 0.03639 0.00736 62 2S 0.02548 -0.04313 -0.00651 0.67013 0.35011 63 6 H 1S -0.01963 0.06088 -0.01282 0.01248 -0.01627 64 2S -0.04987 0.20041 -0.09821 0.34463 -0.17627 65 7 H 1S 0.00225 -0.02836 0.00549 0.03639 0.00740 66 2S 0.02556 -0.04315 0.00653 0.67003 0.35033 67 8 H 1S -0.01968 0.06087 0.01285 0.01247 -0.01632 68 2S -0.04993 0.20036 0.09832 0.34462 -0.17650 69 9 C 1S 0.01561 0.01165 0.05213 0.01390 -0.00958 70 2S -0.02636 -0.03781 -0.11168 -0.04164 0.00091 71 2PX 0.21999 0.15860 0.23740 0.01570 -0.06755 72 2PY -0.08635 -0.03382 -0.07433 -0.03085 0.05602 73 2PZ -0.17705 -0.09899 -0.20977 0.03480 -0.11992 74 3S -0.11585 0.00287 -0.27492 -0.14091 0.29363 75 3PX 0.14334 0.20294 0.31522 0.07931 -0.14852 76 3PY -0.07613 -0.00770 -0.23624 -0.04992 0.12620 77 3PZ -0.13603 -0.07996 -0.11702 0.10465 -0.27851 78 4XX -0.00838 0.00552 0.00422 0.00188 0.00358 79 4YY 0.00092 -0.00096 0.00407 -0.00079 -0.00558 80 4ZZ 0.01023 0.00182 0.00642 0.00347 -0.00128 81 4XY -0.01162 -0.01369 0.01143 -0.00154 0.00287 82 4XZ 0.00281 -0.01141 0.00574 -0.00155 0.00412 83 4YZ 0.01258 0.01066 -0.00815 -0.00258 0.01277 84 10 H 1S 0.00983 -0.02417 0.06324 0.00918 -0.03357 85 2S 0.04015 -0.05994 0.35375 0.28071 -0.60406 86 11 C 1S 0.01561 0.01168 -0.05212 0.01390 -0.00962 87 2S -0.02636 -0.03787 0.11165 -0.04163 0.00100 88 2PX 0.22000 0.15875 -0.23724 0.01565 -0.06765 89 2PY 0.08633 0.03386 -0.07428 0.03086 -0.05613 90 2PZ -0.17714 -0.09917 0.20979 0.03480 -0.11978 91 3S -0.11582 0.00276 0.27489 -0.14092 0.29377 92 3PX 0.14337 0.20313 -0.31497 0.07922 -0.14875 93 3PY 0.07611 0.00784 -0.23626 0.04997 -0.12647 94 3PZ -0.13608 -0.08007 0.11714 0.10460 -0.27842 95 4XX -0.00839 0.00551 -0.00422 0.00187 0.00358 96 4YY 0.00091 -0.00097 -0.00407 -0.00079 -0.00559 97 4ZZ 0.01024 0.00184 -0.00641 0.00347 -0.00128 98 4XY 0.01162 0.01368 0.01144 0.00154 -0.00286 99 4XZ 0.00281 -0.01141 -0.00576 -0.00155 0.00413 100 4YZ -0.01257 -0.01066 -0.00816 0.00259 -0.01277 101 12 H 1S 0.00986 -0.02412 -0.06324 0.00918 -0.03361 102 2S 0.04019 -0.05973 -0.35370 0.28068 -0.60429 103 13 H 1S 0.01304 -0.01334 -0.01336 0.02888 -0.02886 104 2S 0.00691 -0.05554 -0.01293 0.42884 -0.62074 105 14 H 1S 0.01303 -0.01335 0.01335 0.02888 -0.02884 106 2S 0.00689 -0.05554 0.01293 0.42889 -0.62082 107 15 C 1S -0.00195 0.00460 -0.00662 0.02285 -0.02044 108 2S 0.00986 -0.00465 0.01375 -0.05096 0.02313 109 2PX 0.15344 -0.12037 -0.20345 0.03998 -0.07613 110 2PY 0.02326 -0.03529 -0.00582 0.03604 -0.05716 111 2PZ -0.11249 0.10309 0.15779 0.02651 -0.09763 112 3S 0.02460 -0.03350 -0.00390 -0.24362 0.42067 113 3PX 0.12906 -0.17264 -0.30032 0.08837 -0.15492 114 3PY 0.00707 -0.02141 -0.06004 0.06207 -0.11746 115 3PZ -0.08399 0.14985 0.17055 0.09417 -0.19312 116 4XX -0.00252 0.01610 -0.00010 -0.00056 0.00122 117 4YY 0.00188 -0.00377 -0.00176 -0.00386 -0.00098 118 4ZZ 0.00269 -0.00942 -0.00076 0.00528 -0.00295 119 4XY 0.00496 -0.00830 0.01074 0.00493 -0.00732 120 4XZ 0.00085 0.00539 -0.00099 0.00230 -0.00121 121 4YZ -0.00559 0.01374 -0.00904 0.00597 -0.00807 122 16 H 1S -0.00341 0.02130 -0.01091 0.02993 -0.02733 123 2S -0.00397 0.06248 -0.06748 0.37818 -0.61055 124 17 C 1S -0.00195 0.00460 0.00662 0.02284 -0.02045 125 2S 0.00985 -0.00465 -0.01375 -0.05094 0.02315 126 2PX 0.15350 -0.12051 0.20340 0.03991 -0.07628 127 2PY -0.02333 0.03535 -0.00589 -0.03602 0.05709 128 2PZ -0.11252 0.10316 -0.15770 0.02662 -0.09755 129 3S 0.02459 -0.03352 0.00389 -0.24355 0.42088 130 3PX 0.12910 -0.17284 0.30026 0.08824 -0.15517 131 3PY -0.00713 0.02155 -0.06011 -0.06196 0.11728 132 3PZ -0.08403 0.14993 -0.17037 0.09434 -0.19304 133 4XX -0.00252 0.01610 0.00011 -0.00056 0.00123 134 4YY 0.00188 -0.00378 0.00174 -0.00387 -0.00097 135 4ZZ 0.00268 -0.00940 0.00076 0.00528 -0.00296 136 4XY -0.00496 0.00830 0.01075 -0.00493 0.00731 137 4XZ 0.00085 0.00539 0.00099 0.00230 -0.00122 138 4YZ 0.00558 -0.01374 -0.00905 -0.00596 0.00807 139 18 H 1S -0.00340 0.02130 0.01093 0.02993 -0.02735 140 2S -0.00397 0.06245 0.06757 0.37815 -0.61064 141 19 O 1S -0.00598 0.00573 0.01756 0.01154 -0.00906 142 2S 0.00547 -0.00822 -0.04328 -0.03192 0.00990 143 2PX -0.18582 -0.01618 0.12509 0.01593 -0.06025 144 2PY -0.02665 -0.01481 -0.01591 -0.01248 0.02719 145 2PZ 0.21713 0.08075 -0.08193 0.00360 -0.00488 146 3S 0.06520 -0.07376 -0.11194 -0.11290 0.12133 147 3PX -0.15619 -0.00523 0.10865 0.03683 -0.07011 148 3PY -0.01188 -0.02617 -0.00821 -0.07040 0.05133 149 3PZ 0.17796 0.09792 -0.09523 0.04668 0.02230 150 4XX -0.00410 -0.00188 0.01482 -0.00271 -0.00460 151 4YY -0.00348 0.00090 -0.00163 -0.00300 -0.00383 152 4ZZ -0.00104 0.00593 -0.00725 -0.00047 -0.00323 153 4XY -0.00705 0.00052 0.00327 0.00059 0.00353 154 4XZ 0.00027 -0.00120 0.00156 -0.01156 -0.00506 155 4YZ 0.00294 -0.00122 -0.00246 -0.00326 -0.00296 156 20 O 1S -0.00599 0.00574 -0.01755 0.01155 -0.00909 157 2S 0.00548 -0.00824 0.04327 -0.03194 0.00995 158 2PX -0.18581 -0.01610 -0.12507 0.01592 -0.06027 159 2PY 0.02666 0.01483 -0.01589 0.01248 -0.02725 160 2PZ 0.21708 0.08068 0.08200 0.00359 -0.00481 161 3S 0.06527 -0.07379 0.11185 -0.11302 0.12152 162 3PX -0.15619 -0.00517 -0.10861 0.03680 -0.07009 163 3PY 0.01188 0.02620 -0.00817 0.07045 -0.05141 164 3PZ 0.17791 0.09783 0.09532 0.04665 0.02243 165 4XX -0.00410 -0.00187 -0.01483 -0.00271 -0.00461 166 4YY -0.00348 0.00090 0.00163 -0.00300 -0.00383 167 4ZZ -0.00104 0.00592 0.00725 -0.00047 -0.00323 168 4XY 0.00705 -0.00053 0.00326 -0.00059 -0.00354 169 4XZ 0.00027 -0.00120 -0.00156 -0.01156 -0.00506 170 4YZ -0.00293 0.00122 -0.00245 0.00326 0.00296 171 21 C 1S 0.00839 0.00000 0.00000 0.05870 0.04879 172 2S -0.02049 -0.00328 -0.00001 -0.10857 -0.07178 173 2PX 0.07240 0.00106 0.00001 -0.05292 -0.05269 174 2PY -0.00001 0.00002 -0.06576 -0.00002 -0.00009 175 2PZ -0.02597 0.02195 0.00002 -0.19214 -0.16880 176 3S -0.04374 0.02255 -0.00003 -0.80823 -0.80852 177 3PX 0.01174 0.01858 0.00002 -0.17744 -0.14510 178 3PY 0.00000 0.00004 -0.11933 -0.00005 -0.00025 179 3PZ 0.05639 0.04090 0.00002 -0.48220 -0.43515 180 4XX 0.01838 0.00011 0.00000 0.01076 0.00339 181 4YY 0.00231 0.00338 0.00000 0.00118 -0.00217 182 4ZZ -0.01983 -0.00331 0.00000 0.00491 0.00638 183 4XY 0.00000 0.00000 -0.01363 0.00000 -0.00001 184 4XZ 0.00046 0.00053 0.00000 -0.00823 -0.00557 185 4YZ -0.00001 0.00000 0.00627 0.00000 0.00000 186 22 H 1S 0.09039 0.00386 0.00000 0.03349 0.02901 187 2S 0.14834 0.00359 0.00002 0.46142 0.42996 188 23 H 1S -0.08859 -0.01615 0.00000 0.02913 0.04103 189 2S -0.16277 -0.08593 -0.00001 0.84934 0.84390 46 47 48 49 50 V V V V V Eigenvalues -- 0.11913 0.12247 0.12315 0.13517 0.14424 1 1 C 1S 0.00821 0.02090 0.01862 -0.03955 -0.00566 2 2S -0.00743 -0.00502 -0.01714 0.04340 0.00178 3 2PX -0.04533 -0.02603 0.11940 -0.11352 0.09429 4 2PY 0.05824 -0.05292 -0.02560 0.06766 0.01917 5 2PZ -0.02596 -0.01234 -0.14046 0.08813 0.01753 6 3S -0.12978 -0.44902 -0.39913 0.70605 0.14621 7 3PX -0.14931 -0.08458 0.34202 -0.30800 0.28071 8 3PY 0.15470 -0.10086 -0.13657 0.19200 0.03932 9 3PZ -0.04675 0.01098 -0.36396 0.20447 0.03939 10 4XX 0.00359 0.00007 0.00593 -0.00341 -0.00482 11 4YY 0.00718 -0.00132 0.00096 -0.00205 -0.00171 12 4ZZ -0.00925 0.00872 -0.00224 -0.00287 0.00399 13 4XY -0.00507 0.00116 -0.01140 0.00253 -0.00577 14 4XZ 0.00819 -0.00745 -0.01276 -0.00043 0.00028 15 4YZ -0.00193 0.00065 0.00398 -0.00403 -0.00053 16 2 C 1S 0.01242 -0.01039 0.00411 -0.00800 -0.01003 17 2S -0.02188 0.01811 -0.01712 0.02438 0.01466 18 2PX -0.20693 0.13094 -0.04530 0.02635 0.03320 19 2PY 0.06499 -0.07468 0.06414 0.02522 -0.00257 20 2PZ 0.09836 -0.06737 -0.02086 -0.02581 0.01728 21 3S -0.13120 0.09147 -0.00577 0.04200 0.14271 22 3PX -0.26621 0.25608 -0.07969 0.11178 -0.05444 23 3PY 0.14014 -0.21248 0.13883 0.09389 0.01920 24 3PZ 0.14776 -0.00896 0.04889 -0.18964 -0.00199 25 4XX -0.00752 0.00132 0.00519 -0.00037 -0.00387 26 4YY -0.00256 0.00268 -0.00866 -0.00710 0.00507 27 4ZZ 0.01375 -0.00786 0.00161 0.00657 -0.00245 28 4XY -0.00787 0.00710 -0.01060 0.00574 -0.00281 29 4XZ -0.00243 0.00428 0.00485 0.00069 0.00048 30 4YZ 0.00726 -0.00381 -0.00072 -0.00432 0.00345 31 3 C 1S -0.01245 0.01041 0.00401 -0.00803 -0.01008 32 2S 0.02193 -0.01823 -0.01694 0.02440 0.01474 33 2PX 0.20702 -0.13130 -0.04389 0.02648 0.03314 34 2PY 0.06500 -0.07521 -0.06338 -0.02525 0.00229 35 2PZ -0.09837 0.06723 -0.02151 -0.02587 0.01732 36 3S 0.13171 -0.09148 -0.00501 0.04241 0.14361 37 3PX 0.26637 -0.25663 -0.07711 0.11202 -0.05451 38 3PY 0.14019 -0.21379 -0.13672 -0.09401 -0.02018 39 3PZ -0.14776 0.00944 0.04868 -0.18961 -0.00186 40 4XX 0.00751 -0.00128 0.00521 -0.00037 -0.00388 41 4YY 0.00259 -0.00277 -0.00863 -0.00710 0.00507 42 4ZZ -0.01376 0.00788 0.00152 0.00656 -0.00244 43 4XY -0.00788 0.00718 0.01053 -0.00575 0.00282 44 4XZ 0.00242 -0.00424 0.00488 0.00070 0.00048 45 4YZ 0.00725 -0.00379 0.00077 0.00433 -0.00347 46 4 C 1S -0.00820 -0.02076 0.01878 -0.03953 -0.00565 47 2S 0.00743 0.00490 -0.01717 0.04338 0.00172 48 2PX 0.04511 0.02700 0.11917 -0.11351 0.09429 49 2PY 0.05829 -0.05273 0.02615 -0.06764 -0.01924 50 2PZ 0.02609 0.01122 -0.14058 0.08819 0.01758 51 3S 0.12979 0.44602 -0.40265 0.70562 0.14640 52 3PX 0.14878 0.08729 0.34125 -0.30791 0.28072 53 3PY 0.15482 -0.09978 0.13773 -0.19196 -0.03917 54 3PZ 0.04721 -0.01391 -0.36407 0.20477 0.03931 55 4XX -0.00360 -0.00002 0.00592 -0.00341 -0.00483 56 4YY -0.00719 0.00132 0.00093 -0.00205 -0.00169 57 4ZZ 0.00926 -0.00874 -0.00214 -0.00287 0.00398 58 4XY -0.00509 0.00125 0.01138 -0.00253 0.00577 59 4XZ -0.00817 0.00734 -0.01284 -0.00044 0.00028 60 4YZ -0.00191 0.00062 -0.00400 0.00403 0.00053 61 5 H 1S 0.02408 -0.01417 -0.03244 0.00356 -0.02959 62 2S 0.18874 0.24160 -0.18639 -0.04938 -0.45197 63 6 H 1S -0.04453 0.03877 0.06326 -0.02408 0.01626 64 2S -0.19445 0.21242 0.88156 -0.81933 0.17495 65 7 H 1S -0.02406 0.01391 -0.03259 0.00355 -0.02959 66 2S -0.18824 -0.24312 -0.18450 -0.04924 -0.45204 67 8 H 1S 0.04444 -0.03824 0.06366 -0.02404 0.01624 68 2S 0.19341 -0.20546 0.88366 -0.81917 0.17477 69 9 C 1S -0.04794 0.00470 0.00428 0.02433 0.04027 70 2S 0.10825 -0.00035 -0.02713 -0.02948 -0.08343 71 2PX -0.06116 0.25278 0.06190 0.06629 -0.11899 72 2PY 0.09215 0.05004 -0.00987 -0.09765 -0.05155 73 2PZ 0.10913 -0.05649 0.08044 0.17982 -0.10582 74 3S 0.37799 -0.13529 -0.07242 -0.53992 -0.46790 75 3PX -0.18719 0.44242 0.14567 0.22735 -0.28761 76 3PY 0.15579 0.23168 -0.04470 -0.24342 -0.21897 77 3PZ -0.02127 -0.06990 0.19193 0.38945 -0.20590 78 4XX -0.00752 0.00239 -0.00623 0.00002 0.00835 79 4YY 0.00147 0.00782 -0.00053 0.00529 -0.01140 80 4ZZ -0.00679 -0.00147 0.00664 0.00097 0.00473 81 4XY 0.00012 0.01182 -0.00438 -0.01083 0.01373 82 4XZ -0.00117 -0.00911 -0.00755 0.00081 0.01365 83 4YZ 0.00256 -0.00017 -0.01331 -0.01507 0.01042 84 10 H 1S -0.04683 -0.03222 0.03830 0.05616 -0.00895 85 2S -0.41332 -0.11722 0.35437 0.94699 0.08475 86 11 C 1S 0.04796 -0.00467 0.00440 0.02435 0.04019 87 2S -0.10828 0.00016 -0.02730 -0.02954 -0.08332 88 2PX 0.06091 -0.25215 0.06411 0.06646 -0.11911 89 2PY 0.09207 0.05012 0.00963 0.09776 0.05144 90 2PZ -0.10948 0.05730 0.07983 0.17969 -0.10593 91 3S -0.37793 0.13458 -0.07428 -0.54008 -0.46662 92 3PX 0.18662 -0.44100 0.14969 0.22772 -0.28806 93 3PY 0.15581 0.23203 0.04309 0.24365 0.21900 94 3PZ 0.02052 0.07172 0.19143 0.38929 -0.20654 95 4XX 0.00754 -0.00245 -0.00620 0.00002 0.00834 96 4YY -0.00148 -0.00781 -0.00046 0.00531 -0.01142 97 4ZZ 0.00678 0.00152 0.00662 0.00096 0.00473 98 4XY 0.00010 0.01188 0.00427 0.01082 -0.01371 99 4XZ 0.00120 0.00904 -0.00763 0.00080 0.01366 100 4YZ 0.00252 -0.00004 0.01331 0.01507 -0.01040 101 12 H 1S 0.04674 0.03259 0.03810 0.05617 -0.00895 102 2S 0.41233 0.12062 0.35414 0.94715 0.08367 103 13 H 1S 0.01974 -0.01729 -0.02642 -0.02468 0.01507 104 2S 0.09691 -0.19997 -0.19693 -0.22110 -0.05384 105 14 H 1S -0.01969 0.01704 -0.02660 -0.02469 0.01512 106 2S -0.09691 0.19808 -0.19900 -0.22089 -0.05229 107 15 C 1S -0.01472 0.01325 -0.03551 -0.01153 0.01724 108 2S 0.02932 -0.03678 0.05314 0.02274 -0.04593 109 2PX -0.20643 0.06390 -0.03855 -0.04255 -0.01095 110 2PY 0.01543 -0.01237 -0.04980 -0.01766 0.02894 111 2PZ 0.17854 -0.06589 -0.10279 0.00498 0.07765 112 3S 0.08394 -0.07402 0.54960 0.13747 -0.28526 113 3PX -0.36979 0.17222 -0.09688 -0.06062 0.04034 114 3PY -0.00926 0.03508 -0.19868 -0.03523 0.12845 115 3PZ 0.25915 -0.09487 -0.21138 -0.02202 0.10525 116 4XX 0.00912 -0.00565 -0.00668 -0.00170 0.00608 117 4YY -0.00706 0.00492 0.00450 0.00139 -0.00421 118 4ZZ -0.00669 0.00216 -0.00543 -0.00081 -0.00410 119 4XY 0.00976 -0.00312 -0.00603 -0.00813 0.00192 120 4XZ 0.00165 -0.00402 -0.00388 -0.00211 -0.00252 121 4YZ -0.00496 0.00062 -0.00979 0.00139 0.00319 122 16 H 1S -0.01551 -0.00665 -0.05050 -0.02521 0.00282 123 2S -0.04214 0.04407 -0.71002 -0.19471 0.35481 124 17 C 1S 0.01477 -0.01356 -0.03538 -0.01151 0.01725 125 2S -0.02943 0.03726 0.05280 0.02270 -0.04594 126 2PX 0.20642 -0.06422 -0.03771 -0.04246 -0.01099 127 2PY 0.01528 -0.01190 0.04988 0.01764 -0.02898 128 2PZ -0.17842 0.06500 -0.10365 0.00491 0.07785 129 3S -0.08459 0.07881 0.54892 0.13721 -0.28597 130 3PX 0.36985 -0.17304 -0.09492 -0.06037 0.04036 131 3PY -0.00963 0.03682 0.19824 0.03518 -0.12822 132 3PZ -0.25891 0.09303 -0.21277 -0.02204 0.10573 133 4XX -0.00910 0.00559 -0.00674 -0.00170 0.00609 134 4YY 0.00704 -0.00488 0.00457 0.00139 -0.00423 135 4ZZ 0.00670 -0.00220 -0.00541 -0.00081 -0.00409 136 4XY 0.00975 -0.00305 0.00606 0.00814 -0.00192 137 4XZ -0.00166 0.00399 -0.00393 -0.00212 -0.00252 138 4YZ -0.00498 0.00071 0.00977 -0.00140 -0.00318 139 18 H 1S 0.01558 0.00620 -0.05054 -0.02520 0.00281 140 2S 0.04295 -0.05022 -0.70971 -0.19444 0.35541 141 19 O 1S -0.04215 -0.06536 0.01885 0.00220 -0.04984 142 2S 0.06931 0.08841 -0.03305 -0.01874 0.07547 143 2PX 0.00151 0.09490 0.07685 0.07939 -0.09375 144 2PY 0.07126 0.08559 -0.04960 0.00004 0.07167 145 2PZ 0.07556 0.04217 0.01099 0.03755 -0.10707 146 3S 0.44500 0.81407 -0.23984 -0.00261 0.59819 147 3PX 0.05085 0.13267 0.12518 0.14092 -0.12573 148 3PY 0.13380 0.21667 -0.10701 -0.02048 0.15238 149 3PZ 0.13504 0.06413 0.01429 0.05131 -0.19974 150 4XX -0.02415 -0.02284 0.00586 -0.00587 -0.02160 151 4YY -0.00309 -0.01306 0.00005 -0.00294 -0.01109 152 4ZZ -0.01332 -0.03606 0.00589 -0.00762 -0.01768 153 4XY 0.00078 -0.00038 -0.00394 -0.00724 -0.00875 154 4XZ -0.00906 -0.00786 -0.00536 -0.00310 -0.00242 155 4YZ 0.00292 0.00180 0.00258 -0.00064 0.00282 156 20 O 1S 0.04208 0.06554 0.01836 0.00219 -0.04983 157 2S -0.06920 -0.08871 -0.03242 -0.01872 0.07546 158 2PX -0.00180 -0.09418 0.07765 0.07944 -0.09374 159 2PY 0.07108 0.08597 0.04902 -0.00002 -0.07176 160 2PZ -0.07566 -0.04203 0.01121 0.03756 -0.10709 161 3S -0.44417 -0.81623 -0.23364 -0.00233 0.59798 162 3PX -0.05128 -0.13155 0.12618 0.14098 -0.12564 163 3PY 0.13343 0.21752 0.10543 0.02047 -0.15246 164 3PZ -0.13519 -0.06397 0.01460 0.05128 -0.19974 165 4XX 0.02413 0.02289 0.00570 -0.00587 -0.02161 166 4YY 0.00308 0.01307 -0.00006 -0.00294 -0.01108 167 4ZZ 0.01330 0.03611 0.00561 -0.00764 -0.01768 168 4XY 0.00078 -0.00034 0.00395 0.00724 0.00874 169 4XZ 0.00907 0.00781 -0.00541 -0.00310 -0.00243 170 4YZ 0.00294 0.00179 -0.00259 0.00064 -0.00283 171 21 C 1S 0.00003 0.00004 0.00921 0.05791 0.06460 172 2S -0.00001 -0.00018 -0.04198 -0.09728 -0.09103 173 2PX -0.00001 -0.00038 -0.09021 -0.07812 -0.24186 174 2PY 0.22741 0.34698 -0.00130 -0.00004 0.00001 175 2PZ -0.00011 0.00013 0.03442 0.03538 0.13721 176 3S -0.00044 -0.00026 -0.08845 -0.79162 -0.99109 177 3PX 0.00004 -0.00141 -0.33421 -0.13285 -0.61814 178 3PY 0.62286 0.89140 -0.00332 -0.00014 -0.00001 179 3PZ -0.00029 0.00024 0.07133 0.07081 0.31580 180 4XX 0.00000 0.00001 0.00474 0.00394 0.01356 181 4YY 0.00000 0.00002 0.00131 0.00812 -0.00621 182 4ZZ 0.00000 -0.00002 -0.00352 0.00275 0.00523 183 4XY 0.01710 0.01396 -0.00005 0.00000 0.00000 184 4XZ 0.00000 -0.00002 -0.00444 0.00493 0.00598 185 4YZ 0.01043 0.02312 -0.00009 0.00000 0.00000 186 22 H 1S 0.00002 0.00004 0.01441 0.00762 0.07892 187 2S 0.00002 0.00173 0.46046 0.59969 1.41911 188 23 H 1S 0.00003 -0.00007 -0.01378 0.00902 0.02090 189 2S 0.00050 -0.00076 -0.15943 0.24452 -0.09547 51 52 53 54 55 V V V V V Eigenvalues -- 0.14525 0.16394 0.17144 0.17764 0.19270 1 1 C 1S 0.00353 -0.00211 0.03764 0.11466 0.00882 2 2S 0.02169 -0.01217 -0.03723 -0.09206 0.00021 3 2PX -0.03257 -0.01427 0.09149 -0.00516 -0.01490 4 2PY -0.07354 0.00883 -0.04074 0.04686 0.09718 5 2PZ -0.05412 0.08230 0.06545 -0.10608 -0.01342 6 3S -0.25111 0.12554 -0.62809 -2.23059 -0.21047 7 3PX -0.11677 0.05153 0.31201 0.07374 -0.16647 8 3PY 0.05559 0.03153 -0.28524 0.46137 0.31938 9 3PZ -0.09336 0.16459 0.27487 -0.21942 0.05657 10 4XX 0.00716 0.00075 -0.00269 0.00209 -0.00103 11 4YY -0.00723 -0.00271 -0.00300 0.01886 0.00931 12 4ZZ 0.00476 -0.00094 0.01231 0.00191 -0.00650 13 4XY -0.00051 -0.00304 -0.01179 0.00046 -0.00075 14 4XZ 0.00385 -0.00084 0.00568 -0.00039 -0.00394 15 4YZ 0.00037 -0.00453 -0.01439 -0.00167 -0.00249 16 2 C 1S 0.04504 -0.01277 -0.08276 0.00567 0.01577 17 2S -0.06345 0.01537 0.09998 -0.03023 -0.05212 18 2PX -0.07403 -0.05081 -0.02172 0.03495 -0.00217 19 2PY -0.20026 0.00294 0.07370 -0.05765 0.07591 20 2PZ 0.04240 0.03339 0.10833 0.03265 0.03254 21 3S -0.86624 0.25191 1.44141 0.00773 0.00391 22 3PX -0.12905 -0.09757 -0.09352 0.07816 0.09261 23 3PY -0.60181 -0.06297 0.25381 -0.33101 0.02703 24 3PZ 0.00914 0.04866 0.22279 0.36984 0.04452 25 4XX 0.00488 0.00114 -0.00527 -0.00107 0.00506 26 4YY 0.00186 0.00042 -0.00065 -0.00266 -0.01113 27 4ZZ 0.00171 -0.00449 -0.01047 0.00256 0.00737 28 4XY 0.00121 0.00340 -0.00076 0.00455 0.00474 29 4XZ -0.00652 -0.00019 -0.00084 0.00031 0.00376 30 4YZ -0.00442 0.00439 0.00510 0.01351 0.00338 31 3 C 1S -0.04501 -0.01278 -0.08278 -0.00566 -0.01577 32 2S 0.06341 0.01539 0.10002 0.03022 0.05212 33 2PX 0.07401 -0.05075 -0.02169 -0.03489 0.00215 34 2PY -0.20029 -0.00299 -0.07370 -0.05768 0.07591 35 2PZ -0.04233 0.03335 0.10838 -0.03265 -0.03258 36 3S 0.86580 0.25222 1.44165 -0.00797 -0.00384 37 3PX 0.12922 -0.09745 -0.09336 -0.07807 -0.09260 38 3PY -0.60180 0.06278 -0.25397 -0.33135 0.02711 39 3PZ -0.00866 0.04856 0.22293 -0.36975 -0.04450 40 4XX -0.00487 0.00114 -0.00528 0.00106 -0.00506 41 4YY -0.00188 0.00041 -0.00066 0.00268 0.01114 42 4ZZ -0.00170 -0.00449 -0.01047 -0.00257 -0.00737 43 4XY 0.00122 -0.00341 0.00076 0.00455 0.00474 44 4XZ 0.00652 -0.00018 -0.00084 -0.00032 -0.00377 45 4YZ -0.00441 -0.00439 -0.00510 0.01351 0.00337 46 4 C 1S -0.00351 -0.00212 0.03760 -0.11465 -0.00882 47 2S -0.02170 -0.01218 -0.03721 0.09204 -0.00019 48 2PX 0.03251 -0.01424 0.09147 0.00509 0.01486 49 2PY -0.07345 -0.00877 0.04084 0.04692 0.09717 50 2PZ 0.05403 0.08231 0.06546 0.10604 0.01339 51 3S 0.25057 0.12581 -0.62742 2.23062 0.21061 52 3PX 0.11645 0.05165 0.31190 -0.07411 0.16634 53 3PY 0.05583 -0.03120 0.28576 0.46146 0.31934 54 3PZ 0.09306 0.16450 0.27475 0.21906 -0.05662 55 4XX -0.00715 0.00075 -0.00269 -0.00209 0.00103 56 4YY 0.00723 -0.00271 -0.00299 -0.01887 -0.00931 57 4ZZ -0.00476 -0.00095 0.01229 -0.00191 0.00651 58 4XY -0.00052 0.00304 0.01179 0.00046 -0.00074 59 4XZ -0.00385 -0.00085 0.00567 0.00039 0.00394 60 4YZ 0.00036 0.00453 0.01440 -0.00166 -0.00248 61 5 H 1S 0.02074 -0.01308 -0.03990 0.00291 -0.00959 62 2S 0.26043 -0.16334 -0.16944 0.67509 -0.00797 63 6 H 1S -0.00950 -0.00345 -0.00524 0.00689 -0.01236 64 2S 0.07298 -0.20775 0.31230 0.87868 -0.19388 65 7 H 1S -0.02070 -0.01308 -0.03989 -0.00288 0.00956 66 2S -0.25968 -0.16342 -0.16953 -0.67474 0.00783 67 8 H 1S 0.00950 -0.00342 -0.00526 -0.00689 0.01237 68 2S -0.07282 -0.20766 0.31194 -0.87879 0.19369 69 9 C 1S 0.03253 -0.05606 -0.00408 -0.01464 0.06492 70 2S -0.03708 0.09083 0.01987 0.01496 -0.09273 71 2PX -0.05898 0.06271 0.05484 -0.02289 -0.02878 72 2PY -0.01600 0.12476 0.02479 -0.03179 -0.01148 73 2PZ 0.13295 0.01301 0.08414 -0.07702 0.20254 74 3S -0.64233 0.90717 -0.11010 0.25865 -1.08653 75 3PX 0.00649 0.24247 0.12448 -0.14352 0.17591 76 3PY 0.04409 0.44258 -0.09554 0.02042 -0.01096 77 3PZ 0.45766 0.03550 0.16416 -0.30110 0.68662 78 4XX 0.00607 -0.00893 -0.00390 -0.00025 0.00873 79 4YY 0.00410 0.00891 -0.00011 -0.01066 0.01365 80 4ZZ -0.00078 -0.00113 0.00303 0.00264 -0.00178 81 4XY -0.00230 -0.00449 -0.00852 -0.00277 -0.00029 82 4XZ 0.00458 -0.01416 -0.00530 -0.00129 0.00699 83 4YZ 0.00612 -0.01154 -0.00977 -0.00383 0.01064 84 10 H 1S -0.00141 -0.00533 0.04189 0.00119 0.01946 85 2S 0.65970 -0.66002 0.32133 -0.36193 1.14828 86 11 C 1S -0.03257 -0.05606 -0.00408 0.01465 -0.06493 87 2S 0.03715 0.09084 0.01988 -0.01499 0.09274 88 2PX 0.05906 0.06279 0.05488 0.02288 0.02879 89 2PY -0.01610 -0.12473 -0.02477 -0.03172 -0.01156 90 2PZ -0.13287 0.01297 0.08416 0.07701 -0.20249 91 3S 0.64274 0.90728 -0.11015 -0.25881 1.08649 92 3PX -0.00634 0.24261 0.12458 0.14346 -0.17588 93 3PY 0.04373 -0.44249 0.09561 0.02063 -0.01123 94 3PZ -0.45754 0.03541 0.16413 0.30106 -0.68652 95 4XX -0.00608 -0.00893 -0.00390 0.00026 -0.00874 96 4YY -0.00409 0.00892 -0.00009 0.01066 -0.01365 97 4ZZ 0.00078 -0.00113 0.00303 -0.00264 0.00178 98 4XY -0.00230 0.00448 0.00852 -0.00278 -0.00029 99 4XZ -0.00459 -0.01417 -0.00530 0.00130 -0.00699 100 4YZ 0.00612 0.01154 0.00977 -0.00384 0.01065 101 12 H 1S 0.00141 -0.00532 0.04188 -0.00121 -0.01944 102 2S -0.65984 -0.66023 0.32134 0.36201 -1.14813 103 13 H 1S -0.02118 0.00172 -0.02367 0.01789 0.04066 104 2S -1.13247 -0.02879 -0.85899 -0.32432 0.14213 105 14 H 1S 0.02116 0.00172 -0.02368 -0.01789 -0.04067 106 2S 1.13260 -0.02839 -0.85858 0.32432 -0.14204 107 15 C 1S -0.02427 0.01343 0.03540 0.04225 0.05794 108 2S 0.03793 0.03152 -0.03293 -0.06380 -0.07416 109 2PX -0.06623 0.07771 0.04036 -0.02961 0.07375 110 2PY -0.06673 0.04464 0.08607 -0.01232 0.06312 111 2PZ -0.06134 0.00047 0.03379 0.05976 0.06874 112 3S 0.58924 -0.40602 -0.73651 -0.58841 -0.87166 113 3PX -0.25318 0.05580 0.05148 0.06327 0.24363 114 3PY 0.06255 0.14073 0.35770 0.05298 0.20172 115 3PZ -0.23365 0.02439 0.02631 0.27860 0.43083 116 4XX -0.00008 -0.00263 -0.00019 -0.00112 0.00857 117 4YY 0.00806 0.00632 -0.00050 0.01159 0.00477 118 4ZZ -0.00483 0.00783 0.00684 0.00000 0.00218 119 4XY 0.00075 0.00554 0.00138 0.00028 -0.00198 120 4XZ 0.00005 0.00677 0.00325 -0.00108 0.00454 121 4YZ 0.00101 -0.00218 -0.00821 -0.00325 -0.00261 122 16 H 1S -0.00645 0.03755 0.01572 0.00139 0.04622 123 2S -0.59184 0.33149 0.60667 0.47272 1.01035 124 17 C 1S 0.02423 0.01344 0.03539 -0.04225 -0.05794 125 2S -0.03787 0.03151 -0.03293 0.06376 0.07418 126 2PX 0.06620 0.07776 0.04041 0.02959 -0.07376 127 2PY -0.06660 -0.04466 -0.08606 -0.01234 0.06307 128 2PZ 0.06123 0.00050 0.03386 -0.05977 -0.06880 129 3S -0.58837 -0.40619 -0.73668 0.58856 0.87168 130 3PX 0.25306 0.05595 0.05155 -0.06327 -0.24367 131 3PY 0.06308 -0.14074 -0.35763 0.05281 0.20145 132 3PZ 0.23338 0.02454 0.02654 -0.27859 -0.43103 133 4XX 0.00007 -0.00263 -0.00019 0.00112 -0.00857 134 4YY -0.00806 0.00632 -0.00049 -0.01160 -0.00477 135 4ZZ 0.00483 0.00783 0.00683 0.00000 -0.00218 136 4XY 0.00076 -0.00554 -0.00138 0.00028 -0.00198 137 4XZ -0.00005 0.00677 0.00324 0.00108 -0.00453 138 4YZ 0.00103 0.00218 0.00822 -0.00324 -0.00261 139 18 H 1S 0.00642 0.03756 0.01572 -0.00140 -0.04622 140 2S 0.59091 0.33171 0.60676 -0.47279 -1.01046 141 19 O 1S -0.00157 0.05753 -0.00668 0.01644 -0.01098 142 2S -0.00094 -0.07980 0.00195 -0.00468 0.00176 143 2PX -0.01517 0.12686 0.05142 -0.04746 0.02945 144 2PY -0.03314 -0.10919 0.03796 -0.04563 -0.01500 145 2PZ 0.05340 0.05966 0.08764 -0.00973 0.07354 146 3S 0.05051 -0.76944 0.12943 -0.29207 0.22679 147 3PX -0.04411 0.28578 0.07332 -0.02558 -0.00314 148 3PY -0.00804 -0.23042 0.10406 -0.08183 0.04551 149 3PZ 0.07028 0.11002 0.13175 -0.04121 0.11094 150 4XX -0.00040 0.01875 0.00121 0.01400 -0.00845 151 4YY -0.00368 0.01340 -0.00496 0.00846 -0.00865 152 4ZZ 0.00379 0.02485 -0.00496 0.00872 0.00013 153 4XY -0.00258 0.00366 -0.00285 0.00136 -0.00432 154 4XZ 0.00419 -0.00495 0.00569 0.00709 0.00279 155 4YZ 0.00054 0.00850 -0.00259 0.00567 -0.00325 156 20 O 1S 0.00162 0.05754 -0.00669 -0.01644 0.01098 157 2S 0.00088 -0.07980 0.00196 0.00469 -0.00176 158 2PX 0.01523 0.12681 0.05146 0.04745 -0.02943 159 2PY -0.03309 0.10926 -0.03794 -0.04562 -0.01505 160 2PZ -0.05332 0.05958 0.08765 0.00967 -0.07348 161 3S -0.05106 -0.76964 0.12960 0.29206 -0.22677 162 3PX 0.04414 0.28570 0.07338 0.02559 0.00316 163 3PY -0.00789 0.23059 -0.10405 -0.08176 0.04544 164 3PZ -0.07013 0.10989 0.13180 0.04109 -0.11087 165 4XX 0.00042 0.01876 0.00120 -0.01400 0.00845 166 4YY 0.00369 0.01340 -0.00497 -0.00845 0.00864 167 4ZZ -0.00377 0.02486 -0.00497 -0.00872 -0.00014 168 4XY -0.00259 -0.00366 0.00285 0.00136 -0.00432 169 4XZ -0.00418 -0.00495 0.00568 -0.00709 -0.00278 170 4YZ 0.00053 -0.00850 0.00259 0.00567 -0.00325 171 21 C 1S -0.00005 -0.01523 0.03924 -0.00001 0.00001 172 2S 0.00007 0.02407 -0.06068 0.00001 -0.00001 173 2PX 0.00016 -0.32133 0.16699 -0.00005 0.00002 174 2PY 0.00271 0.00000 -0.00002 -0.14840 0.09949 175 2PZ -0.00009 0.03837 -0.04024 0.00009 -0.00005 176 3S 0.00072 -0.02737 -0.49136 0.00013 -0.00016 177 3PX 0.00039 -0.87030 0.49240 -0.00020 0.00008 178 3PY 0.00465 -0.00003 -0.00002 -0.27945 0.20325 179 3PZ -0.00020 0.03020 -0.04334 0.00019 -0.00009 180 4XX -0.00001 0.00021 -0.00486 0.00000 0.00000 181 4YY 0.00000 0.00358 0.01186 -0.00001 0.00000 182 4ZZ 0.00000 -0.00503 -0.00247 0.00000 0.00000 183 4XY -0.00082 0.00000 0.00000 -0.01056 0.00499 184 4XZ 0.00000 -0.01427 0.00540 0.00001 0.00000 185 4YZ -0.00493 0.00000 0.00000 -0.00687 -0.00108 186 22 H 1S -0.00004 0.01456 -0.03335 0.00001 -0.00001 187 2S -0.00094 1.06611 -0.40369 0.00027 -0.00009 188 23 H 1S -0.00001 -0.02508 -0.00108 -0.00002 0.00001 189 2S 0.00005 -0.41229 0.49992 -0.00027 0.00020 56 57 58 59 60 V V V V V Eigenvalues -- 0.19778 0.20300 0.22888 0.23611 0.24271 1 1 C 1S 0.01300 -0.06054 -0.03014 -0.01382 -0.06145 2 2S -0.02075 0.09496 0.05549 0.02940 0.05125 3 2PX -0.03122 -0.01278 0.10637 0.29916 0.01794 4 2PY -0.00828 0.00095 0.06501 0.01536 0.07097 5 2PZ 0.03357 0.03286 0.07391 -0.13116 -0.09908 6 3S -0.24220 0.66886 0.47329 0.12253 1.28415 7 3PX -0.06007 0.05734 0.48681 1.18761 -0.09186 8 3PY -0.14194 0.13841 0.19382 0.13351 0.33083 9 3PZ 0.06367 0.24727 0.33193 -0.49981 -0.81752 10 4XX 0.00236 -0.00183 -0.01520 0.00182 0.01029 11 4YY -0.00335 -0.01048 0.00251 -0.00077 0.00192 12 4ZZ 0.00078 -0.00520 0.00887 -0.00328 -0.02400 13 4XY -0.00132 0.00160 -0.01772 0.00764 -0.00054 14 4XZ 0.00081 -0.00284 -0.00776 -0.00145 -0.01387 15 4YZ -0.00610 0.00323 -0.00291 -0.00408 0.01217 16 2 C 1S -0.03043 0.05352 0.01366 0.01874 0.04414 17 2S 0.04311 -0.08638 -0.01760 -0.04385 -0.05046 18 2PX 0.01098 -0.00093 0.00257 -0.02476 -0.03678 19 2PY 0.05147 -0.10990 -0.09743 0.00715 0.18656 20 2PZ 0.01416 -0.00151 0.07708 -0.01012 -0.19025 21 3S 0.45706 -0.53158 -0.24800 -0.23577 -0.78741 22 3PX 0.11772 -0.07110 0.00368 -0.38247 -0.21644 23 3PY 0.24736 -0.72552 -0.46820 -0.08917 0.92173 24 3PZ 0.08106 0.08574 0.25165 -0.03651 -0.84043 25 4XX -0.00320 -0.00112 0.00296 0.00542 0.00219 26 4YY -0.00205 0.00461 -0.00281 -0.00545 -0.00022 27 4ZZ -0.00167 0.00895 0.00262 0.00162 0.00442 28 4XY 0.00206 0.00611 -0.00357 -0.01080 -0.00138 29 4XZ -0.00275 0.00724 0.00847 0.01198 0.00159 30 4YZ -0.00097 0.00100 0.00729 0.00209 -0.00509 31 3 C 1S -0.03048 -0.05348 0.01359 -0.01860 0.04421 32 2S 0.04318 0.08633 -0.01742 0.04370 -0.05063 33 2PX 0.01099 0.00092 0.00263 0.02464 -0.03685 34 2PY -0.05154 -0.10982 0.09746 0.00604 -0.18673 35 2PZ 0.01420 0.00158 0.07711 0.00905 -0.19015 36 3S 0.45763 0.53100 -0.24679 0.23308 -0.78801 37 3PX 0.11778 0.07106 0.00506 0.38176 -0.21806 38 3PY -0.24786 -0.72518 0.46793 -0.09470 -0.92195 39 3PZ 0.08114 -0.08527 0.25130 0.03219 -0.84002 40 4XX -0.00320 0.00112 0.00293 -0.00542 0.00221 41 4YY -0.00205 -0.00461 -0.00278 0.00545 -0.00023 42 4ZZ -0.00168 -0.00895 0.00262 -0.00161 0.00442 43 4XY -0.00206 0.00611 0.00353 -0.01082 0.00143 44 4XZ -0.00276 -0.00723 0.00842 -0.01201 0.00163 45 4YZ 0.00098 0.00099 -0.00726 0.00213 0.00510 46 4 C 1S 0.01306 0.06051 -0.03018 0.01371 -0.06154 47 2S -0.02085 -0.09493 0.05546 -0.02947 0.05140 48 2PX -0.03125 0.01285 0.10506 -0.29951 0.01910 49 2PY 0.00834 0.00091 -0.06464 0.01535 -0.07090 50 2PZ 0.03352 -0.03288 0.07442 0.13052 -0.09963 51 3S -0.24302 -0.66852 0.47446 -0.11962 1.28518 52 3PX -0.06033 -0.05720 0.48166 -1.19016 -0.08737 53 3PY 0.14228 0.13807 -0.19184 0.13287 -0.33106 54 3PZ 0.06334 -0.24735 0.33395 0.49521 -0.81943 55 4XX 0.00236 0.00182 -0.01521 -0.00171 0.01029 56 4YY -0.00334 0.01049 0.00250 0.00077 0.00189 57 4ZZ 0.00078 0.00519 0.00889 0.00315 -0.02399 58 4XY 0.00133 0.00160 0.01775 0.00756 0.00051 59 4XZ 0.00081 0.00284 -0.00776 0.00143 -0.01388 60 4YZ 0.00610 0.00323 0.00289 -0.00413 -0.01217 61 5 H 1S -0.00007 -0.02510 -0.12097 -0.03190 0.02502 62 2S 0.16794 -0.45046 -1.03234 -1.22456 -0.28811 63 6 H 1S -0.00474 -0.01117 0.03967 0.02674 0.06580 64 2S -0.02519 -0.52533 -0.10122 1.20411 0.08102 65 7 H 1S -0.00003 0.02507 -0.12080 0.03256 0.02491 66 2S 0.16875 0.44997 -1.02710 1.22813 -0.29277 67 8 H 1S -0.00472 0.01119 0.03956 -0.02668 0.06595 68 2S -0.02467 0.52541 -0.10672 -1.20331 0.08599 69 9 C 1S 0.04176 -0.03038 -0.00032 -0.00397 -0.01074 70 2S -0.08460 0.07269 -0.02231 0.00841 0.01290 71 2PX -0.05167 0.00313 -0.02238 0.02256 -0.00389 72 2PY -0.12659 0.03620 -0.00696 0.02667 0.02170 73 2PZ -0.00531 -0.08506 -0.00846 0.03450 -0.02709 74 3S -0.53896 0.21787 0.07238 -0.01542 0.18137 75 3PX -0.08823 -0.10862 0.04747 -0.00911 -0.02849 76 3PY -0.20021 0.38277 0.05302 0.08083 0.06302 77 3PZ -0.03360 -0.37431 0.00290 0.06914 -0.00113 78 4XX 0.00131 -0.00559 -0.00474 -0.00671 -0.00381 79 4YY 0.00335 -0.00683 0.00173 0.00170 0.00111 80 4ZZ 0.00172 0.00097 0.00023 0.00121 0.00002 81 4XY 0.01155 0.00104 0.00285 0.00371 -0.00426 82 4XZ -0.00066 -0.00172 -0.00253 -0.00325 0.00118 83 4YZ 0.01108 -0.00490 0.00438 0.00103 0.00161 84 10 H 1S -0.03845 -0.01575 -0.00972 -0.00108 0.00208 85 2S 0.39745 -0.72283 -0.02312 0.03195 -0.19439 86 11 C 1S 0.04177 0.03034 -0.00030 0.00392 -0.01076 87 2S -0.08465 -0.07261 -0.02233 -0.00825 0.01293 88 2PX -0.05175 -0.00308 -0.02252 -0.02246 -0.00379 89 2PY 0.12664 0.03611 0.00703 0.02653 -0.02181 90 2PZ -0.00531 0.08502 -0.00856 -0.03457 -0.02696 91 3S -0.53891 -0.21726 0.07222 0.01599 0.18147 92 3PX -0.08826 0.10864 0.04743 0.00878 -0.02846 93 3PY 0.20056 0.38269 -0.05279 0.08070 -0.06320 94 3PZ -0.03347 0.37414 0.00269 -0.06919 -0.00079 95 4XX 0.00132 0.00559 -0.00471 0.00671 -0.00383 96 4YY 0.00334 0.00682 0.00172 -0.00170 0.00111 97 4ZZ 0.00173 -0.00097 0.00022 -0.00121 0.00003 98 4XY -0.01155 0.00105 -0.00283 0.00375 0.00424 99 4XZ -0.00065 0.00172 -0.00251 0.00326 0.00117 100 4YZ -0.01108 -0.00489 -0.00438 0.00104 -0.00162 101 12 H 1S -0.03843 0.01578 -0.00971 0.00112 0.00207 102 2S 0.39789 0.72233 -0.02323 -0.03270 -0.19419 103 13 H 1S -0.01808 -0.06787 0.00177 0.02129 -0.00970 104 2S -0.47619 -1.08975 0.63391 -0.17442 -0.74440 105 14 H 1S -0.01804 0.06789 0.00163 -0.02135 -0.00964 106 2S -0.47532 1.09044 0.63466 0.16905 -0.74501 107 15 C 1S 0.00901 0.05859 -0.01517 -0.01030 0.00709 108 2S -0.03624 -0.13599 0.05892 0.00279 0.00095 109 2PX -0.01191 0.02094 -0.00006 -0.04953 0.06874 110 2PY 0.01276 0.01853 -0.02974 0.05817 0.09797 111 2PZ 0.02813 0.07637 0.02512 0.02021 0.09164 112 3S -0.05647 -0.42283 0.21168 0.49064 -0.42376 113 3PX 0.04424 0.39512 -0.03051 -0.02987 0.24374 114 3PY 0.08898 0.33989 -0.20675 0.27409 0.33820 115 3PZ 0.06043 0.60405 -0.09365 0.10312 0.42459 116 4XX 0.00059 -0.00135 0.00295 0.00343 -0.00451 117 4YY -0.00387 0.01273 0.00463 -0.00660 0.01302 118 4ZZ 0.00042 -0.00280 -0.00172 0.00599 -0.00901 119 4XY -0.00419 -0.00326 0.00700 0.00143 -0.00906 120 4XZ -0.00138 -0.00015 0.00314 0.00585 -0.01243 121 4YZ -0.00224 -0.00691 0.00326 -0.00123 0.00232 122 16 H 1S -0.00956 0.01869 0.01231 0.02144 -0.03810 123 2S 0.17289 1.03853 -0.22792 0.06269 0.72412 124 17 C 1S 0.00895 -0.05861 -0.01512 0.01038 0.00705 125 2S -0.03612 0.13605 0.05888 -0.00305 0.00096 126 2PX -0.01192 -0.02093 0.00024 0.04986 0.06860 127 2PY -0.01271 0.01850 0.02995 0.05767 -0.09815 128 2PZ 0.02810 -0.07639 0.02515 -0.01999 0.09187 129 3S -0.05604 0.42293 0.20966 -0.49288 -0.42160 130 3PX 0.04398 -0.39517 -0.02994 0.03106 0.24388 131 3PY -0.08861 0.33960 0.20748 0.27192 -0.33916 132 3PZ 0.06008 -0.60437 -0.09354 -0.10105 0.42559 133 4XX 0.00059 0.00135 0.00294 -0.00347 -0.00449 134 4YY -0.00388 -0.01273 0.00465 0.00662 0.01299 135 4ZZ 0.00042 0.00281 -0.00174 -0.00602 -0.00899 136 4XY 0.00418 -0.00326 -0.00699 0.00149 0.00905 137 4XZ -0.00138 0.00016 0.00313 -0.00592 -0.01241 138 4YZ 0.00224 -0.00691 -0.00326 -0.00124 -0.00233 139 18 H 1S -0.00959 -0.01867 0.01223 -0.02163 -0.03801 140 2S 0.17205 -1.03874 -0.22719 -0.05881 0.72479 141 19 O 1S 0.03755 0.00428 0.01617 -0.00888 0.00528 142 2S -0.03957 0.00496 -0.01839 0.01051 -0.01020 143 2PX -0.15557 -0.01284 -0.08242 0.02250 -0.00966 144 2PY -0.22892 0.01107 -0.09679 0.05057 -0.03006 145 2PZ -0.14119 -0.05263 0.06618 -0.01956 0.02169 146 3S -0.57446 -0.12517 -0.25913 0.10926 -0.07864 147 3PX -0.29270 -0.01046 -0.10255 0.00087 -0.00999 148 3PY -0.49024 -0.05514 -0.16626 0.03434 -0.03138 149 3PZ -0.27037 -0.08376 0.09310 0.00118 0.04710 150 4XX 0.01433 0.00335 0.00694 -0.01040 0.00304 151 4YY 0.01413 0.00250 0.01073 -0.00273 0.00063 152 4ZZ 0.01613 0.00484 -0.00058 -0.00183 -0.00039 153 4XY 0.00568 0.00007 0.00763 -0.00087 0.00252 154 4XZ -0.01377 -0.00552 -0.00623 -0.00774 -0.00279 155 4YZ 0.00570 -0.00204 0.00119 -0.00676 -0.00217 156 20 O 1S 0.03755 -0.00431 0.01621 0.00883 0.00525 157 2S -0.03958 -0.00493 -0.01844 -0.01046 -0.01017 158 2PX -0.15564 0.01294 -0.08254 -0.02213 -0.00958 159 2PY 0.22885 0.01094 0.09701 0.05022 0.02987 160 2PZ -0.14121 0.05277 0.06623 0.01934 0.02158 161 3S -0.57449 0.12556 -0.25965 -0.10844 -0.07821 162 3PX -0.29285 0.01068 -0.10261 -0.00040 -0.01002 163 3PY 0.49005 -0.05548 0.16644 0.03368 0.03126 164 3PZ -0.27047 0.08406 0.09305 -0.00138 0.04707 165 4XX 0.01434 -0.00336 0.00698 0.01039 0.00300 166 4YY 0.01413 -0.00251 0.01073 0.00267 0.00061 167 4ZZ 0.01613 -0.00485 -0.00056 0.00184 -0.00040 168 4XY -0.00569 0.00008 -0.00764 -0.00084 -0.00251 169 4XZ -0.01376 0.00553 -0.00620 0.00776 -0.00282 170 4YZ -0.00571 -0.00204 -0.00123 -0.00674 0.00219 171 21 C 1S -0.13289 0.00006 0.00657 0.00001 0.01036 172 2S 0.21015 -0.00008 0.02145 -0.00013 -0.03316 173 2PX -0.15661 0.00009 -0.02944 0.00018 0.03802 174 2PY -0.00002 0.00206 0.00020 0.12174 -0.00024 175 2PZ -0.15348 0.00000 -0.33528 0.00046 -0.14473 176 3S 1.81224 -0.00076 -0.42547 0.00062 -0.21366 177 3PX -0.64717 0.00038 0.08752 0.00002 0.07361 178 3PY -0.00018 -0.15176 0.00008 0.09342 -0.00020 179 3PZ -0.60745 0.00011 -0.96061 0.00149 -0.35250 180 4XX 0.01719 -0.00001 -0.00420 0.00000 -0.00520 181 4YY -0.03106 0.00001 -0.00885 0.00002 -0.00538 182 4ZZ 0.00853 0.00000 0.02074 -0.00004 0.00605 183 4XY 0.00001 0.00318 0.00003 0.01284 -0.00002 184 4XZ -0.02413 0.00001 -0.00911 0.00000 -0.00454 185 4YZ 0.00000 0.00101 0.00002 0.00586 -0.00001 186 22 H 1S 0.05446 -0.00002 -0.02905 0.00004 -0.01539 187 2S -0.30234 -0.00003 -0.22083 0.00012 -0.13176 188 23 H 1S 0.02870 0.00001 0.11741 -0.00018 0.04441 189 2S -0.41107 0.00037 1.47354 -0.00225 0.62605 61 62 63 64 65 V V V V V Eigenvalues -- 0.24911 0.30439 0.31363 0.32661 0.37013 1 1 C 1S 0.04250 0.02518 0.01173 0.00098 0.00753 2 2S -0.04865 -0.02439 -0.00762 -0.00882 0.00488 3 2PX 0.03222 0.14627 0.02901 -0.00401 -0.01005 4 2PY 0.32591 -0.14211 -0.07088 -0.06985 0.01893 5 2PZ 0.12541 0.20189 0.02871 0.00685 0.05846 6 3S -0.69602 -0.42805 -0.49235 -0.01344 -0.20469 7 3PX 0.14470 0.58961 -0.15308 -0.00247 -0.00988 8 3PY 1.37298 -0.47685 -0.29433 -0.28789 0.14401 9 3PZ 0.45291 0.90133 0.04773 0.03163 0.24732 10 4XX -0.01494 0.00163 -0.00573 0.00480 0.00054 11 4YY 0.02628 -0.00809 0.01240 -0.00498 0.00126 12 4ZZ -0.00596 0.01032 -0.00591 -0.00218 0.00274 13 4XY 0.00264 0.00241 0.00662 0.00051 -0.00136 14 4XZ -0.00093 0.01343 -0.00628 0.00208 -0.01221 15 4YZ 0.00508 0.00511 -0.02349 -0.00168 0.00199 16 2 C 1S 0.00500 -0.05454 0.04998 -0.01184 -0.00111 17 2S 0.01912 0.06378 -0.05075 0.01460 -0.03164 18 2PX 0.03123 -0.03918 0.16616 -0.08605 -0.01369 19 2PY -0.04686 -0.04791 0.13043 0.02962 0.00225 20 2PZ -0.03008 0.15547 0.17490 0.02958 0.00025 21 3S -0.41574 1.37331 -1.44357 0.20251 0.12307 22 3PX 0.26622 -0.06141 1.06996 0.07173 0.13178 23 3PY -0.13605 -0.13781 0.86048 0.07377 -0.14631 24 3PZ 0.13972 0.67890 1.01287 0.10894 0.14453 25 4XX 0.00287 -0.00927 0.01015 0.00493 0.00617 26 4YY -0.00718 0.02213 -0.00264 -0.00405 -0.00162 27 4ZZ 0.00574 -0.01853 -0.00221 -0.00470 -0.00847 28 4XY 0.01179 0.01093 0.01299 0.00593 -0.00776 29 4XZ 0.00618 -0.01088 0.00237 0.00062 0.00587 30 4YZ 0.01997 0.01500 0.01317 -0.00467 0.00688 31 3 C 1S -0.00503 0.05462 0.04988 0.01182 0.00112 32 2S -0.01908 -0.06387 -0.05066 -0.01455 0.03161 33 2PX -0.03120 0.03943 0.16616 0.08592 0.01373 34 2PY -0.04676 -0.04824 -0.13020 0.02970 0.00216 35 2PZ 0.03009 -0.15513 0.17521 -0.02972 -0.00021 36 3S 0.41633 -1.37569 -1.44091 -0.20172 -0.12325 37 3PX -0.26620 0.06314 1.06972 -0.07258 -0.13148 38 3PY -0.13579 -0.13966 -0.85925 0.07428 -0.14658 39 3PZ -0.13959 -0.67707 1.01435 -0.10961 -0.14425 40 4XX -0.00288 0.00929 0.01014 -0.00492 -0.00617 41 4YY 0.00720 -0.02212 -0.00262 0.00404 0.00163 42 4ZZ -0.00576 0.01850 -0.00223 0.00470 0.00846 43 4XY 0.01179 0.01093 -0.01300 0.00593 -0.00777 44 4XZ -0.00620 0.01088 0.00236 -0.00062 -0.00587 45 4YZ 0.01996 0.01501 -0.01319 -0.00466 0.00688 46 4 C 1S -0.04245 -0.02515 0.01177 -0.00099 -0.00753 47 2S 0.04858 0.02438 -0.00763 0.00884 -0.00491 48 2PX -0.03247 -0.14621 0.02931 0.00404 0.00996 49 2PY 0.32591 -0.14214 0.07117 -0.06990 0.01887 50 2PZ -0.12558 -0.20175 0.02895 -0.00682 -0.05844 51 3S 0.69512 0.42704 -0.49310 0.01385 0.20456 52 3PX -0.14568 -0.58986 -0.15182 0.00272 0.00968 53 3PY 1.37290 -0.47700 0.29517 -0.28813 0.14395 54 3PZ -0.45347 -0.90090 0.04901 -0.03152 -0.24735 55 4XX 0.01494 -0.00165 -0.00572 -0.00479 -0.00054 56 4YY -0.02628 0.00812 0.01240 0.00497 -0.00126 57 4ZZ 0.00596 -0.01033 -0.00591 0.00218 -0.00275 58 4XY 0.00264 0.00238 -0.00663 0.00051 -0.00135 59 4XZ 0.00094 -0.01345 -0.00626 -0.00208 0.01220 60 4YZ 0.00509 0.00514 0.02347 -0.00170 0.00198 61 5 H 1S -0.05912 0.00897 -0.03397 0.01519 -0.03028 62 2S -0.65839 -0.47069 0.15220 0.11676 -0.11279 63 6 H 1S -0.03649 -0.01805 -0.04192 0.00552 0.02146 64 2S -0.53292 0.09850 0.07663 0.09632 -0.19826 65 7 H 1S 0.05923 -0.00899 -0.03394 -0.01517 0.03025 66 2S 0.65938 0.47103 0.15119 -0.11700 0.11301 67 8 H 1S 0.03641 0.01795 -0.04196 -0.00549 -0.02144 68 2S 0.53290 -0.09826 0.07712 -0.09635 0.19813 69 9 C 1S 0.00707 0.00782 -0.00107 0.02272 -0.11316 70 2S 0.00514 -0.00679 -0.00359 0.00748 0.12506 71 2PX 0.02777 -0.03856 -0.00293 0.12825 0.15944 72 2PY 0.04319 -0.00893 -0.00510 0.24087 -0.14943 73 2PZ -0.00629 0.05667 0.01925 0.08463 0.22709 74 3S -0.28475 -0.09047 -0.02143 -1.25376 2.60197 75 3PX 0.05058 -0.02078 -0.03786 0.70785 1.07771 76 3PY 0.29435 -0.17654 -0.01984 1.79291 -1.76978 77 3PZ -0.02152 0.08869 -0.02243 0.29460 0.98317 78 4XX -0.00157 -0.00080 -0.00318 -0.00393 0.00537 79 4YY 0.00600 0.00273 0.00031 0.02512 -0.02343 80 4ZZ -0.00244 0.00104 0.00005 -0.00402 0.01367 81 4XY 0.00176 0.00143 -0.00388 0.00482 -0.00226 82 4XZ -0.00086 0.00203 0.00058 -0.01351 -0.01116 83 4YZ 0.00089 0.00267 0.00371 -0.00094 0.00424 84 10 H 1S -0.00773 0.01322 -0.01280 -0.02440 -0.06636 85 2S -0.09424 0.28190 0.02626 -0.34205 0.96136 86 11 C 1S -0.00706 -0.00782 -0.00109 -0.02273 0.11316 87 2S -0.00513 0.00676 -0.00359 -0.00745 -0.12509 88 2PX -0.02772 0.03854 -0.00302 -0.12830 -0.15943 89 2PY 0.04316 -0.00895 0.00531 0.24080 -0.14957 90 2PZ 0.00625 -0.05663 0.01933 -0.08472 -0.22705 91 3S 0.28465 0.09037 -0.02018 1.25390 -2.60193 92 3PX -0.05068 0.02076 -0.03806 -0.70824 -1.07728 93 3PY 0.29441 -0.17648 0.02163 1.79256 -1.77038 94 3PZ 0.02136 -0.08867 -0.02225 -0.29516 -0.98246 95 4XX 0.00157 0.00079 -0.00318 0.00393 -0.00536 96 4YY -0.00600 -0.00273 0.00029 -0.02511 0.02342 97 4ZZ 0.00244 -0.00104 0.00006 0.00402 -0.01367 98 4XY 0.00177 0.00144 0.00387 0.00483 -0.00227 99 4XZ 0.00086 -0.00204 0.00059 0.01351 0.01115 100 4YZ 0.00090 0.00266 -0.00372 -0.00091 0.00423 101 12 H 1S 0.00774 -0.01324 -0.01277 0.02445 0.06638 102 2S 0.09423 -0.28177 0.02714 0.34198 -0.96143 103 13 H 1S 0.04858 -0.09265 -0.02673 0.01844 -0.00912 104 2S -0.14682 0.07427 -0.43573 0.18378 -0.11054 105 14 H 1S -0.04857 0.09260 -0.02693 -0.01844 0.00915 106 2S 0.14703 -0.07500 -0.43576 -0.18342 0.11036 107 15 C 1S 0.00769 0.04913 -0.06119 -0.00225 0.00127 108 2S -0.01976 -0.05117 0.03530 -0.00790 -0.02211 109 2PX -0.06485 -0.02927 0.10791 -0.06935 -0.02060 110 2PY -0.01808 -0.19976 -0.04466 0.03382 0.03085 111 2PZ -0.15618 0.04058 0.10437 0.05965 -0.00493 112 3S -0.13983 -1.39614 1.97852 -0.08283 0.13830 113 3PX -0.36006 0.00235 0.90314 -0.13346 -0.04287 114 3PY -0.17730 -1.37885 -0.73063 -0.09833 0.22927 115 3PZ -0.57685 0.29946 0.79004 -0.00038 0.03201 116 4XX -0.00610 -0.00239 -0.01764 0.01091 0.00253 117 4YY 0.00103 0.02470 0.00741 -0.01043 -0.00337 118 4ZZ 0.00482 -0.01758 -0.00117 -0.00623 -0.00019 119 4XY 0.00240 -0.00352 0.02269 0.00381 -0.00019 120 4XZ -0.00234 -0.01441 -0.01145 -0.00795 -0.00114 121 4YZ 0.00641 0.00071 0.02428 -0.00020 0.00159 122 16 H 1S -0.00070 -0.06441 0.08436 -0.04225 -0.00083 123 2S -0.70191 -0.13167 0.19507 -0.06222 0.05947 124 17 C 1S -0.00768 -0.04923 -0.06112 0.00229 -0.00129 125 2S 0.01971 0.05124 0.03522 0.00789 0.02214 126 2PX 0.06476 0.02949 0.10789 0.06930 0.02060 127 2PY -0.01795 -0.19971 0.04510 0.03376 0.03084 128 2PZ 0.15612 -0.04025 0.10444 -0.05974 0.00494 129 3S 0.13966 1.39944 1.97647 0.08152 -0.13788 130 3PX 0.35977 -0.00070 0.90331 0.13293 0.04307 131 3PY -0.17692 -1.37783 0.73363 -0.09882 0.22946 132 3PZ 0.57672 -0.29723 0.79045 -0.00009 -0.03197 133 4XX 0.00610 0.00235 -0.01765 -0.01091 -0.00253 134 4YY -0.00104 -0.02469 0.00743 0.01043 0.00339 135 4ZZ -0.00483 0.01758 -0.00116 0.00623 0.00019 136 4XY 0.00241 -0.00354 -0.02269 0.00383 -0.00020 137 4XZ 0.00234 0.01439 -0.01145 0.00795 0.00113 138 4YZ 0.00641 0.00071 -0.02428 -0.00018 0.00158 139 18 H 1S 0.00070 0.06455 0.08426 0.04220 0.00088 140 2S 0.70160 0.13203 0.19506 0.06211 -0.05943 141 19 O 1S -0.00215 0.00066 -0.00132 -0.01839 -0.04211 142 2S 0.00238 -0.01329 -0.02277 0.05334 0.03820 143 2PX 0.01731 0.03932 0.03676 -0.18590 -0.17938 144 2PY 0.00805 0.02600 0.03320 -0.08125 0.01772 145 2PZ -0.03257 0.00825 -0.01289 -0.15777 -0.16682 146 3S 0.00761 0.01963 0.09567 0.17049 0.92164 147 3PX -0.01093 0.04489 0.00239 -0.44728 -0.39741 148 3PY -0.01775 0.03115 0.03082 -0.21327 0.29174 149 3PZ -0.04119 0.04890 -0.00690 -0.41038 -0.27640 150 4XX -0.00245 -0.00765 -0.00358 0.00469 -0.02430 151 4YY -0.00398 -0.00387 -0.00885 -0.00902 0.00078 152 4ZZ 0.00188 0.00046 -0.01007 0.00492 -0.01832 153 4XY -0.00587 0.00003 0.00148 -0.02044 0.02166 154 4XZ -0.00770 -0.00505 -0.00142 0.00122 0.01203 155 4YZ -0.00537 -0.00457 -0.00267 -0.01789 0.01720 156 20 O 1S 0.00212 -0.00067 -0.00131 0.01839 0.04211 157 2S -0.00233 0.01326 -0.02282 -0.05335 -0.03817 158 2PX -0.01724 -0.03925 0.03693 0.18589 0.17938 159 2PY 0.00792 0.02592 -0.03332 -0.08109 0.01778 160 2PZ 0.03255 -0.00829 -0.01280 0.15784 0.16682 161 3S -0.00720 -0.01941 0.09585 -0.17061 -0.92170 162 3PX 0.01102 -0.04490 0.00268 0.44736 0.39734 163 3PY -0.01800 0.03104 -0.03108 -0.21299 0.29195 164 3PZ 0.04116 -0.04892 -0.00662 0.41052 0.27632 165 4XX 0.00244 0.00765 -0.00361 -0.00468 0.02429 166 4YY 0.00396 0.00385 -0.00885 0.00901 -0.00077 167 4ZZ -0.00187 -0.00048 -0.01009 -0.00491 0.01832 168 4XY -0.00586 0.00003 -0.00150 -0.02044 0.02167 169 4XZ 0.00772 0.00505 -0.00143 -0.00121 -0.01205 170 4YZ -0.00537 -0.00457 0.00267 -0.01790 0.01720 171 21 C 1S 0.00001 0.00001 0.00678 0.00000 0.00000 172 2S -0.00003 -0.00004 -0.02252 0.00002 -0.00003 173 2PX 0.00007 0.00001 -0.00887 -0.00001 0.00008 174 2PY 0.09123 0.07178 -0.00004 -0.03525 -0.31611 175 2PZ 0.00015 0.00001 0.02875 -0.00004 0.00010 176 3S 0.00018 -0.00003 -0.05184 -0.00009 0.00009 177 3PX 0.00011 0.00006 0.03584 0.00018 -0.00006 178 3PY -0.07853 0.09349 -0.00039 -0.95939 0.10067 179 3PZ 0.00054 0.00006 0.05970 0.00009 0.00004 180 4XX 0.00001 0.00000 -0.00469 0.00000 0.00000 181 4YY 0.00001 0.00001 0.00334 -0.00001 0.00000 182 4ZZ -0.00002 0.00000 0.00191 0.00000 0.00000 183 4XY 0.00725 0.00631 -0.00001 -0.00644 -0.01097 184 4XZ 0.00000 0.00000 0.00287 0.00000 0.00000 185 4YZ 0.00157 0.00332 -0.00001 -0.00987 -0.01510 186 22 H 1S 0.00003 -0.00001 -0.01419 0.00000 0.00000 187 2S -0.00003 -0.00001 0.04273 -0.00003 0.00001 188 23 H 1S -0.00006 0.00001 0.00722 0.00000 -0.00002 189 2S -0.00078 -0.00010 -0.06129 0.00016 -0.00014 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 0.05781 -0.00520 -0.00860 0.00042 0.00109 2 2S 0.02159 -0.06906 0.00008 0.06018 0.00094 3 2PX -0.01443 -0.16211 0.01037 0.07793 0.21385 4 2PY -0.02794 0.05315 -0.18916 -0.29516 -0.02141 5 2PZ 0.08584 0.16445 0.15381 0.04041 -0.00806 6 3S -1.82661 0.05272 0.03529 -0.21151 0.08719 7 3PX 0.50867 0.23954 -0.06418 -0.13894 -0.28031 8 3PY 0.40677 -0.05020 -1.14310 0.30703 0.05951 9 3PZ 1.62422 -0.14314 0.40090 -0.03710 -0.01692 10 4XX -0.01908 -0.00218 -0.00424 -0.01283 0.00772 11 4YY -0.00214 -0.01655 -0.00721 0.06122 0.00629 12 4ZZ 0.02746 -0.00828 0.01037 -0.03540 -0.00313 13 4XY -0.00208 -0.02136 0.00247 0.01221 0.02781 14 4XZ 0.01027 -0.02764 -0.02009 -0.00821 0.04329 15 4YZ 0.00176 0.01509 -0.00794 0.01220 -0.00195 16 2 C 1S -0.08006 0.00721 0.04116 -0.00014 -0.00066 17 2S 0.05677 -0.09493 0.01175 0.02356 -0.13252 18 2PX 0.11021 -0.04988 0.05338 -0.24896 0.09735 19 2PY -0.12919 0.06152 0.05978 0.00798 0.00599 20 2PZ 0.14491 -0.02290 0.19029 -0.19384 0.07372 21 3S 2.35136 0.00898 -2.13731 0.15052 -0.00461 22 3PX -0.28433 0.03889 1.64558 0.47682 -0.05957 23 3PY -1.87564 -0.04124 0.91974 0.00702 0.10305 24 3PZ 0.57211 0.19396 1.79580 0.34685 -0.17723 25 4XX -0.00039 -0.00235 0.02197 0.01141 -0.00869 26 4YY -0.00202 0.01231 -0.00824 -0.00912 -0.00644 27 4ZZ 0.00843 -0.02265 -0.01414 -0.01044 -0.00569 28 4XY -0.01699 -0.01244 0.00695 0.02815 -0.01019 29 4XZ 0.01031 -0.00885 0.01369 0.01363 -0.02764 30 4YZ -0.00522 0.01334 0.01283 0.02802 -0.00002 31 3 C 1S 0.08006 0.00724 -0.04115 -0.00012 -0.00066 32 2S -0.05678 -0.09491 -0.01177 0.02362 -0.13254 33 2PX -0.11026 -0.04985 -0.05374 -0.24896 0.09737 34 2PY -0.12931 -0.06154 0.05964 -0.00818 -0.00593 35 2PZ -0.14483 -0.02266 -0.19049 -0.19361 0.07373 36 3S -2.35142 0.00727 2.13753 0.14905 -0.00483 37 3PX 0.28458 0.04022 -1.64554 0.47818 -0.05960 38 3PY -1.87591 0.04063 0.91832 -0.00729 -0.10337 39 3PZ -0.57080 0.19536 -1.79600 0.34831 -0.17710 40 4XX 0.00040 -0.00234 -0.02196 0.01144 -0.00869 41 4YY 0.00201 0.01229 0.00826 -0.00916 -0.00645 42 4ZZ -0.00843 -0.02264 0.01410 -0.01042 -0.00569 43 4XY -0.01699 0.01243 0.00692 -0.02815 0.01017 44 4XZ -0.01029 -0.00885 -0.01369 0.01367 -0.02766 45 4YZ -0.00524 -0.01339 0.01280 -0.02802 0.00002 46 4 C 1S -0.05782 -0.00519 0.00859 0.00041 0.00109 47 2S -0.02158 -0.06911 -0.00010 0.06025 0.00095 48 2PX 0.01439 -0.16206 -0.01033 0.07789 0.21393 49 2PY -0.02795 -0.05302 -0.18916 0.29541 0.02151 50 2PZ -0.08584 0.16466 -0.15349 0.04037 -0.00807 51 3S 1.82651 0.05280 -0.03523 -0.21173 0.08723 52 3PX -0.50907 0.23948 0.06448 -0.13882 -0.28038 53 3PY 0.40570 0.05102 -1.14344 -0.30616 -0.05956 54 3PZ -1.62434 -0.14285 -0.40053 -0.03639 -0.01688 55 4XX 0.01906 -0.00221 0.00426 -0.01283 0.00775 56 4YY 0.00216 -0.01655 0.00721 0.06119 0.00627 57 4ZZ -0.02746 -0.00825 -0.01041 -0.03536 -0.00313 58 4XY -0.00209 0.02135 0.00247 -0.01225 -0.02779 59 4XZ -0.01030 -0.02767 0.02005 -0.00821 0.04330 60 4YZ 0.00174 -0.01509 -0.00796 -0.01225 0.00196 61 5 H 1S -0.05306 -0.08390 -0.07746 -0.02358 0.14632 62 2S -0.17290 -0.08890 0.11357 0.07977 0.02151 63 6 H 1S -0.05926 0.13984 0.06622 -0.02978 -0.17008 64 2S -0.28286 -0.06695 -0.03731 0.04888 0.06075 65 7 H 1S 0.05308 -0.08398 0.07744 -0.02367 0.14629 66 2S 0.17286 -0.08896 -0.11364 0.07987 0.02161 67 8 H 1S 0.05923 0.13989 -0.06612 -0.02974 -0.17006 68 2S 0.28291 -0.06706 0.03728 0.04886 0.06075 69 9 C 1S 0.00851 -0.00397 0.00859 0.00100 -0.02783 70 2S -0.00021 -0.21682 -0.06377 -0.08094 -0.01545 71 2PX -0.01229 0.05400 -0.10265 -0.19432 0.16416 72 2PY 0.01552 0.31636 -0.06951 -0.02019 0.20529 73 2PZ 0.02134 0.10334 -0.11315 0.10958 0.29653 74 3S -0.24230 0.06143 0.06710 0.02923 0.07307 75 3PX 0.06029 -0.04796 -0.10785 0.22594 -0.16269 76 3PY 0.09734 -0.42472 -0.15087 -0.02414 -0.19076 77 3PZ -0.03030 -0.22569 -0.09973 -0.13176 -0.32430 78 4XX -0.00107 0.00758 -0.00261 -0.00457 0.00941 79 4YY 0.00313 -0.07466 -0.00909 -0.00698 -0.01799 80 4ZZ -0.00219 0.02590 0.00883 -0.00178 -0.03213 81 4XY 0.00293 0.00273 -0.00244 0.01434 -0.02750 82 4XZ -0.00122 -0.02770 0.00469 -0.00535 -0.02620 83 4YZ 0.00143 0.00265 0.00130 0.02036 0.00775 84 10 H 1S 0.00190 -0.07816 0.02186 -0.08488 -0.19785 85 2S 0.07239 -0.02449 -0.02995 0.08766 -0.04188 86 11 C 1S -0.00851 -0.00399 -0.00860 0.00103 -0.02781 87 2S 0.00015 -0.21676 0.06356 -0.08107 -0.01555 88 2PX 0.01224 0.05405 0.10257 -0.19449 0.16421 89 2PY 0.01547 -0.31626 -0.06967 0.02024 -0.20518 90 2PZ -0.02137 0.10353 0.11336 0.10939 0.29646 91 3S 0.24223 0.06180 -0.06704 0.02881 0.07267 92 3PX -0.06029 -0.04819 0.10800 0.22587 -0.16307 93 3PY 0.09746 0.42514 -0.15045 0.02381 0.19026 94 3PZ 0.03022 -0.22599 0.09950 -0.13185 -0.32433 95 4XX 0.00106 0.00757 0.00261 -0.00457 0.00939 96 4YY -0.00314 -0.07467 0.00903 -0.00701 -0.01798 97 4ZZ 0.00220 0.02591 -0.00882 -0.00175 -0.03213 98 4XY 0.00293 -0.00271 -0.00245 -0.01434 0.02750 99 4XZ 0.00122 -0.02770 -0.00471 -0.00533 -0.02621 100 4YZ 0.00143 -0.00263 0.00127 -0.02036 -0.00775 101 12 H 1S -0.00191 -0.07816 -0.02202 -0.08482 -0.19782 102 2S -0.07234 -0.02436 0.03005 0.08749 -0.04204 103 13 H 1S 0.08373 0.07548 0.03354 -0.01003 -0.02088 104 2S -0.74065 0.00032 0.21701 -0.02513 -0.07777 105 14 H 1S -0.08374 0.07552 -0.03348 -0.01002 -0.02083 106 2S 0.74071 0.00045 -0.21704 -0.02498 -0.07769 107 15 C 1S -0.09298 -0.00202 0.03356 -0.00380 -0.00425 108 2S 0.03028 -0.05807 -0.01632 0.06492 -0.33226 109 2PX 0.04079 -0.09827 -0.16366 0.12713 -0.08379 110 2PY 0.15077 -0.04982 0.22058 -0.24800 -0.03592 111 2PZ 0.11607 0.12620 -0.11088 0.13677 -0.06442 112 3S 3.56309 0.19143 -1.45028 -0.00046 0.36908 113 3PX 1.02297 0.08418 -1.81205 -0.14095 0.06510 114 3PY 2.25683 -0.03387 1.70939 0.36829 0.01930 115 3PZ 1.26210 -0.11743 -1.45191 -0.15578 0.07966 116 4XX 0.00255 0.00696 0.01396 0.01030 -0.00993 117 4YY -0.00685 -0.00881 -0.02037 -0.02339 -0.04662 118 4ZZ 0.00742 -0.00206 -0.00209 0.01749 -0.01514 119 4XY -0.00892 0.00697 0.00316 -0.01908 0.00375 120 4XZ 0.00499 -0.00170 0.00252 0.01944 -0.03193 121 4YZ -0.00824 0.00592 0.00460 -0.01974 0.00082 122 16 H 1S -0.04077 0.00358 0.03605 -0.01154 -0.07764 123 2S 1.03649 -0.07825 -0.42440 0.04218 -0.04257 124 17 C 1S 0.09297 -0.00200 -0.03356 -0.00378 -0.00424 125 2S -0.03023 -0.05808 0.01627 0.06490 -0.33222 126 2PX -0.04081 -0.09840 0.16367 0.12696 -0.08381 127 2PY 0.15066 0.04972 0.22096 0.24788 0.03589 128 2PZ -0.11611 0.12607 0.11095 0.13653 -0.06440 129 3S -3.56307 0.19039 1.45025 -0.00128 0.36876 130 3PX -1.02306 0.08277 1.81164 -0.14226 0.06493 131 3PY 2.25594 0.03232 1.71006 -0.36994 -0.01912 132 3PZ -1.26360 -0.11854 1.45051 -0.15663 0.07948 133 4XX -0.00255 0.00697 -0.01395 0.01031 -0.00993 134 4YY 0.00685 -0.00883 0.02033 -0.02339 -0.04661 135 4ZZ -0.00742 -0.00206 0.00211 0.01746 -0.01514 136 4XY -0.00892 -0.00697 0.00317 0.01909 -0.00377 137 4XZ -0.00498 -0.00169 -0.00250 0.01943 -0.03192 138 4YZ -0.00824 -0.00592 0.00461 0.01977 -0.00080 139 18 H 1S 0.04075 0.00361 -0.03609 -0.01154 -0.07764 140 2S -1.03641 -0.07851 0.42433 0.04190 -0.04268 141 19 O 1S 0.00185 0.01080 0.00849 -0.00175 0.01451 142 2S -0.02439 0.05185 0.01338 -0.03065 -0.13476 143 2PX 0.04317 0.06606 0.01181 -0.02349 -0.00450 144 2PY 0.02800 0.08564 -0.04243 0.07270 -0.11346 145 2PZ -0.01784 0.04849 0.07975 0.00504 0.13823 146 3S -0.02133 -0.49412 -0.13236 0.07018 0.26392 147 3PX -0.00352 -0.04418 0.11383 -0.07306 -0.06770 148 3PY -0.01734 -0.33908 0.01443 -0.01392 0.01196 149 3PZ -0.00914 -0.00440 0.06746 0.07315 0.03806 150 4XX -0.00512 0.05359 0.01307 -0.00815 -0.01020 151 4YY -0.01150 -0.05526 0.01112 -0.01385 -0.02060 152 4ZZ -0.00653 0.04799 0.01701 -0.02073 -0.02282 153 4XY -0.00422 -0.02182 -0.00796 0.01259 -0.00405 154 4XZ -0.00977 -0.01919 0.01773 -0.01581 0.03914 155 4YZ -0.00900 -0.02332 0.00248 0.00083 -0.00755 156 20 O 1S -0.00186 0.01080 -0.00848 -0.00173 0.01452 157 2S 0.02440 0.05186 -0.01340 -0.03067 -0.13477 158 2PX -0.04319 0.06610 -0.01174 -0.02344 -0.00455 159 2PY 0.02800 -0.08564 -0.04261 -0.07262 0.11360 160 2PZ 0.01784 0.04852 -0.07969 0.00518 0.13824 161 3S 0.02135 -0.49425 0.13213 0.07018 0.26392 162 3PX 0.00347 -0.04422 -0.11393 -0.07291 -0.06759 163 3PY -0.01732 0.33902 0.01463 0.01395 -0.01194 164 3PZ 0.00915 -0.00446 -0.06743 0.07321 0.03817 165 4XX 0.00513 0.05357 -0.01304 -0.00812 -0.01019 166 4YY 0.01149 -0.05524 -0.01117 -0.01385 -0.02059 167 4ZZ 0.00653 0.04799 -0.01700 -0.02072 -0.02282 168 4XY -0.00422 0.02185 -0.00797 -0.01260 0.00405 169 4XZ 0.00977 -0.01921 -0.01775 -0.01577 0.03916 170 4YZ -0.00900 0.02336 0.00249 -0.00084 0.00755 171 21 C 1S 0.00001 0.01004 0.00001 0.00756 -0.01608 172 2S -0.00005 -0.36574 -0.00012 -0.00679 0.09781 173 2PX 0.00002 0.37676 0.00006 -0.13858 -0.29025 174 2PY 0.10842 0.00006 0.00495 0.00007 0.00009 175 2PZ -0.00005 0.31865 0.00013 0.05633 0.03614 176 3S 0.00003 0.91964 0.00027 -0.07154 -0.12221 177 3PX 0.00003 -0.79814 -0.00013 0.39753 0.43608 178 3PY -0.12641 -0.00024 0.10563 -0.00015 -0.00021 179 3PZ -0.00002 -0.71000 -0.00029 -0.12308 -0.34489 180 4XX 0.00000 -0.01088 -0.00002 -0.02611 -0.03732 181 4YY 0.00000 0.03632 0.00002 0.00515 0.00494 182 4ZZ 0.00000 -0.01436 0.00001 0.02864 0.01859 183 4XY 0.00484 -0.00002 -0.00375 0.00001 0.00000 184 4XZ 0.00000 -0.01528 0.00001 0.01363 -0.00823 185 4YZ 0.00822 -0.00001 -0.00878 0.00001 0.00001 186 22 H 1S 0.00000 0.05636 -0.00004 -0.11195 -0.15007 187 2S -0.00004 0.05056 0.00001 -0.09422 -0.07485 188 23 H 1S 0.00002 0.03695 0.00004 0.07920 0.08972 189 2S 0.00007 0.00399 0.00005 0.07710 0.24468 71 72 73 74 75 V V V V V Eigenvalues -- 0.52316 0.54653 0.54787 0.54866 0.56891 1 1 C 1S 0.00316 0.00387 0.00069 0.00096 0.00265 2 2S -0.11647 -0.04257 -0.06237 0.09958 -0.11669 3 2PX 0.01454 0.10509 0.06539 -0.23168 0.04351 4 2PY -0.07431 0.07342 0.19341 -0.06746 -0.05808 5 2PZ 0.27283 0.11175 0.09952 -0.27052 0.16947 6 3S 0.15270 0.28546 -0.17423 -0.21779 0.56066 7 3PX 0.00038 0.04645 -0.11848 0.26062 -0.31110 8 3PY 0.04450 -0.15907 -0.25245 0.11933 -0.31019 9 3PZ -0.32961 -0.08405 -0.06085 0.35078 -0.42710 10 4XX 0.00288 -0.01001 0.02650 -0.03037 0.00336 11 4YY -0.00476 0.00948 -0.04681 0.02855 -0.00366 12 4ZZ -0.01541 0.00899 -0.00723 0.01710 0.00005 13 4XY -0.00626 -0.00241 0.02252 -0.01523 0.00001 14 4XZ -0.02146 0.00650 0.00214 -0.01425 0.01262 15 4YZ 0.00577 -0.00430 0.03309 0.01492 -0.00833 16 2 C 1S 0.00899 -0.00573 -0.00061 0.00296 0.01425 17 2S -0.00223 0.04233 -0.05154 -0.00473 -0.08408 18 2PX 0.10651 0.08854 -0.06839 -0.10174 0.31265 19 2PY -0.03807 -0.07559 0.15388 0.08935 -0.03784 20 2PZ -0.12376 0.08045 -0.04271 0.04494 0.10969 21 3S -0.34146 -0.12888 0.16583 0.27646 -1.12958 22 3PX -0.14077 -0.16569 0.18533 0.04919 -0.10030 23 3PY 0.32873 0.13280 -0.27177 -0.41207 0.75575 24 3PZ 0.35685 0.01496 0.02058 -0.03769 0.21540 25 4XX 0.01346 0.00394 -0.02918 0.00052 0.00196 26 4YY 0.01942 -0.00501 0.05567 -0.00768 -0.01822 27 4ZZ -0.02601 0.00250 -0.03667 0.01718 -0.00647 28 4XY 0.00178 0.00196 0.00012 -0.01282 -0.00481 29 4XZ -0.01482 -0.00895 -0.00286 0.02602 -0.04072 30 4YZ 0.03556 0.01213 -0.01241 -0.01927 0.02386 31 3 C 1S 0.00900 0.00574 -0.00059 0.00295 -0.01427 32 2S -0.00226 -0.04207 -0.05181 -0.00467 0.08406 33 2PX 0.10649 -0.08813 -0.06899 -0.10187 -0.31243 34 2PY 0.03798 -0.07468 -0.15437 -0.08935 -0.03796 35 2PZ -0.12384 -0.08013 -0.04318 0.04505 -0.10968 36 3S -0.34187 0.12790 0.16695 0.27666 1.12968 37 3PX -0.14052 0.16470 0.18627 0.04912 0.09964 38 3PY -0.32874 0.13100 0.27284 0.41220 0.75591 39 3PZ 0.35726 -0.01532 0.02028 -0.03824 -0.21595 40 4XX 0.01347 -0.00378 -0.02920 0.00052 -0.00196 41 4YY 0.01938 0.00468 0.05571 -0.00764 0.01825 42 4ZZ -0.02597 -0.00228 -0.03671 0.01716 0.00643 43 4XY -0.00180 0.00195 -0.00012 0.01283 -0.00475 44 4XZ -0.01482 0.00896 -0.00281 0.02602 0.04071 45 4YZ -0.03560 0.01205 0.01241 0.01931 0.02384 46 4 C 1S 0.00316 -0.00389 0.00066 0.00096 -0.00264 47 2S -0.11652 0.04297 -0.06210 0.09958 0.11666 48 2PX 0.01452 -0.10532 0.06482 -0.23195 -0.04363 49 2PY 0.07448 0.07438 -0.19281 0.06727 -0.05793 50 2PZ 0.27277 -0.11237 0.09903 -0.27056 -0.16936 51 3S 0.15284 -0.28443 -0.17617 -0.21790 -0.56033 52 3PX 0.00036 -0.04598 -0.11881 0.26078 0.31157 53 3PY -0.04459 -0.16039 0.25124 -0.11922 -0.31032 54 3PZ -0.32971 0.08447 -0.06055 0.35082 0.42723 55 4XX 0.00287 0.00988 0.02657 -0.03038 -0.00340 56 4YY -0.00477 -0.00922 -0.04692 0.02854 0.00369 57 4ZZ -0.01541 -0.00896 -0.00725 0.01712 -0.00003 58 4XY 0.00625 -0.00231 -0.02250 0.01519 0.00001 59 4XZ -0.02148 -0.00648 0.00209 -0.01422 -0.01262 60 4YZ -0.00578 -0.00408 -0.03309 -0.01493 -0.00834 61 5 H 1S -0.00179 -0.01482 0.15797 -0.13175 0.08354 62 2S -0.01814 -0.15942 0.00802 0.10846 0.22186 63 6 H 1S 0.06261 -0.00719 0.06166 0.05821 -0.06037 64 2S -0.05189 0.04586 -0.01750 -0.02808 -0.01690 65 7 H 1S -0.00179 0.01401 0.15797 -0.13172 -0.08364 66 2S -0.01814 0.15939 0.00904 0.10868 -0.22206 67 8 H 1S 0.06265 0.00665 0.06177 0.05814 0.06039 68 2S -0.05186 -0.04566 -0.01784 -0.02813 0.01683 69 9 C 1S -0.00943 0.04598 -0.00640 -0.02135 -0.01977 70 2S 0.01701 -0.04416 -0.16632 0.00629 0.08458 71 2PX 0.33514 0.14794 -0.28982 0.00027 0.43686 72 2PY 0.06247 0.17976 0.13168 0.18691 0.07042 73 2PZ -0.13088 -0.03246 0.02793 0.07931 0.05744 74 3S -0.14359 -1.08397 0.00551 -0.13932 0.12597 75 3PX -0.40232 -0.68569 0.53829 0.14374 -0.89814 76 3PY -0.19229 0.72535 -0.37699 -0.35697 -0.13518 77 3PZ 0.17630 -0.27258 0.15161 -0.03035 -0.07767 78 4XX -0.02495 -0.00940 -0.00443 0.00144 -0.01655 79 4YY 0.00106 0.02177 -0.03077 -0.00940 0.00731 80 4ZZ 0.00252 -0.01001 0.01537 -0.00801 -0.02193 81 4XY -0.02335 -0.01340 0.04765 0.00804 0.00654 82 4XZ -0.01117 0.01149 -0.01516 -0.02023 -0.02834 83 4YZ -0.02613 -0.01531 0.00182 0.00882 -0.00057 84 10 H 1S 0.09121 0.08750 0.00314 -0.12367 -0.04082 85 2S 0.08656 -0.39235 0.31091 0.18667 -0.03416 86 11 C 1S -0.00945 -0.04594 -0.00667 -0.02137 0.01977 87 2S 0.01705 0.04513 -0.16612 0.00634 -0.08458 88 2PX 0.33510 -0.14644 -0.29085 0.00017 -0.43674 89 2PY -0.06247 0.18055 -0.13060 -0.18673 0.07029 90 2PZ -0.13085 0.03240 0.02820 0.07946 -0.05747 91 3S -0.14316 1.08406 0.01203 -0.13906 -0.12589 92 3PX -0.40217 0.68246 0.54264 0.14403 0.89794 93 3PY 0.19264 0.72320 0.38138 0.35708 -0.13503 94 3PZ 0.17631 0.27117 0.15308 -0.03061 0.07772 95 4XX -0.02497 0.00943 -0.00435 0.00145 0.01655 96 4YY 0.00110 -0.02161 -0.03093 -0.00943 -0.00732 97 4ZZ 0.00250 0.00992 0.01543 -0.00799 0.02194 98 4XY 0.02333 -0.01312 -0.04772 -0.00804 0.00658 99 4XZ -0.01119 -0.01138 -0.01520 -0.02023 0.02834 100 4YZ 0.02613 -0.01530 -0.00189 -0.00883 -0.00052 101 12 H 1S 0.09119 -0.08759 0.00262 -0.12374 0.04094 102 2S 0.08665 0.39041 0.31327 0.18674 0.03407 103 13 H 1S 0.04051 0.05676 0.26325 -0.01674 0.11265 104 2S -0.13439 0.00662 -0.08776 0.20334 0.24344 105 14 H 1S 0.04049 -0.05832 0.26291 -0.01677 -0.11275 106 2S -0.13431 -0.00617 -0.08790 0.20331 -0.24329 107 15 C 1S -0.00607 -0.00090 0.00971 -0.00158 0.04595 108 2S -0.18005 0.02030 0.09650 0.19030 0.09131 109 2PX 0.01264 -0.01970 0.01832 -0.19934 -0.01969 110 2PY -0.18846 -0.05076 -0.00178 0.09629 -0.23828 111 2PZ 0.04497 0.03834 -0.16635 0.26762 0.07351 112 3S 0.37982 0.05754 -0.15364 -0.27925 -0.97614 113 3PX 0.09693 0.01575 -0.00264 0.05826 -0.66305 114 3PY 0.22960 0.14588 -0.03661 -0.19683 0.32605 115 3PZ -0.04075 0.00520 0.14599 -0.27080 -0.61430 116 4XX 0.01530 -0.00513 -0.00698 0.00154 -0.01361 117 4YY -0.04918 0.01485 0.01342 0.04500 0.06037 118 4ZZ 0.00329 -0.00260 0.02892 -0.01496 0.00264 119 4XY 0.00937 -0.00426 0.03018 -0.01821 -0.00514 120 4XZ -0.00371 0.00452 0.04126 -0.00943 0.03634 121 4YZ 0.00034 -0.00411 0.03192 0.00185 -0.00604 122 16 H 1S -0.01078 0.01906 0.26248 -0.05621 0.16819 123 2S -0.04791 0.06587 -0.11985 0.01364 -0.20207 124 17 C 1S -0.00606 0.00085 0.00970 -0.00159 -0.04594 125 2S -0.18005 -0.02100 0.09638 0.19030 -0.09139 126 2PX 0.01261 0.01982 0.01841 -0.19927 0.01978 127 2PY 0.18846 -0.05072 0.00131 -0.09618 -0.23849 128 2PZ 0.04483 -0.03753 -0.16653 0.26763 -0.07348 129 3S 0.37940 -0.05651 -0.15358 -0.27905 0.97597 130 3PX 0.09666 -0.01594 -0.00246 0.05839 0.66279 131 3PY -0.22963 0.14550 0.03758 0.19688 0.32675 132 3PZ -0.04083 -0.00595 0.14614 -0.27076 0.61406 133 4XX 0.01531 0.00516 -0.00695 0.00155 0.01364 134 4YY -0.04918 -0.01497 0.01328 0.04499 -0.06037 135 4ZZ 0.00329 0.00243 0.02898 -0.01496 -0.00267 136 4XY -0.00936 -0.00409 -0.03018 0.01820 -0.00517 137 4XZ -0.00371 -0.00477 0.04125 -0.00945 -0.03635 138 4YZ -0.00030 -0.00391 -0.03194 -0.00190 -0.00599 139 18 H 1S -0.01078 -0.02063 0.26231 -0.05626 -0.16824 140 2S -0.04804 -0.06514 -0.12012 0.01366 0.20198 141 19 O 1S -0.00213 0.00737 0.00121 0.00435 -0.00342 142 2S -0.13986 -0.09608 -0.01267 -0.15666 0.07784 143 2PX 0.10181 -0.02701 -0.07698 0.02789 -0.10071 144 2PY -0.15670 -0.21089 -0.03997 -0.11687 0.14943 145 2PZ -0.08787 -0.05671 -0.03774 -0.04663 -0.04625 146 3S 0.61711 0.27712 0.07903 0.56926 -0.54605 147 3PX 0.00951 0.21838 0.05085 -0.00983 -0.04135 148 3PY 0.19743 0.01605 0.02155 0.15456 -0.09894 149 3PZ -0.12206 0.25848 0.06464 0.01273 0.02114 150 4XX -0.04009 -0.02054 -0.01278 -0.03979 -0.00342 151 4YY 0.00213 0.00015 0.02102 -0.00632 0.01381 152 4ZZ -0.04401 -0.01477 -0.01029 -0.04217 -0.00358 153 4XY -0.00352 0.05386 0.01840 0.01261 -0.00366 154 4XZ 0.03598 0.01612 -0.01303 0.02832 -0.05648 155 4YZ 0.00380 0.05924 0.02268 0.01789 0.00425 156 20 O 1S -0.00213 -0.00738 0.00116 0.00435 0.00342 157 2S -0.13984 0.09625 -0.01212 -0.15659 -0.07780 158 2PX 0.10176 0.02748 -0.07680 0.02786 0.10067 159 2PY 0.15660 -0.21119 0.03878 0.11677 0.14949 160 2PZ -0.08789 0.05709 -0.03740 -0.04663 0.04622 161 3S 0.61692 -0.27796 0.07766 0.56905 0.54583 162 3PX 0.00950 -0.21869 0.04957 -0.00985 0.04141 163 3PY -0.19744 0.01614 -0.02147 -0.15452 -0.09887 164 3PZ -0.12210 -0.25881 0.06308 0.01263 -0.02112 165 4XX -0.04010 0.02062 -0.01264 -0.03976 0.00343 166 4YY 0.00213 -0.00022 0.02100 -0.00633 -0.01381 167 4ZZ -0.04400 0.01483 -0.01019 -0.04214 0.00360 168 4XY 0.00354 0.05398 -0.01810 -0.01260 -0.00362 169 4XZ 0.03596 -0.01609 -0.01308 0.02833 0.05647 170 4YZ -0.00378 0.05938 -0.02235 -0.01786 0.00428 171 21 C 1S -0.01515 0.00002 -0.00355 -0.02241 0.00000 172 2S 0.14618 -0.00045 0.13285 0.25199 -0.00005 173 2PX -0.06760 0.00069 -0.17485 -0.28181 0.00003 174 2PY -0.00028 -0.85350 -0.00250 -0.00029 0.25760 175 2PZ -0.45840 0.00096 -0.22540 -0.30907 0.00002 176 3S -0.30181 0.00079 -0.23157 -0.34988 0.00006 177 3PX 0.11479 -0.00218 0.63184 0.66279 -0.00012 178 3PY 0.00050 1.46683 0.00442 0.00061 -0.53800 179 3PZ 0.94757 -0.00275 0.72540 0.94875 -0.00016 180 4XX 0.02771 -0.00002 0.00794 0.01273 0.00000 181 4YY -0.03415 0.00007 -0.02551 -0.01970 0.00001 182 4ZZ -0.03182 0.00001 0.00563 -0.02081 -0.00001 183 4XY 0.00000 -0.04313 -0.00011 0.00000 0.03034 184 4XZ 0.00053 -0.00008 0.03052 0.01657 -0.00002 185 4YZ -0.00001 -0.05049 -0.00013 -0.00001 0.02434 186 22 H 1S 0.06053 0.00026 -0.09346 -0.06919 0.00004 187 2S 0.03877 0.00059 -0.19562 -0.13724 0.00004 188 23 H 1S -0.16529 0.00046 -0.12988 -0.23031 0.00004 189 2S -0.22752 0.00069 -0.19958 -0.31399 0.00012 76 77 78 79 80 V V V V V Eigenvalues -- 0.57934 0.60743 0.61335 0.61822 0.63630 1 1 C 1S 0.01474 0.00272 0.00444 -0.00859 -0.02528 2 2S -0.12534 -0.14554 -0.01723 -0.02002 0.23403 3 2PX 0.00933 0.09563 0.16365 0.06144 -0.07818 4 2PY -0.24627 0.04720 0.05488 0.33699 -0.31954 5 2PZ 0.33543 0.38611 0.05361 0.02715 0.01530 6 3S 0.33019 0.51288 0.01913 -0.10239 -1.00027 7 3PX 0.05106 -0.20256 -0.29589 -0.19832 0.18658 8 3PY 0.35141 0.01257 -0.17882 -0.64593 0.75661 9 3PZ -0.39519 -1.03837 -0.28693 -0.19806 0.11153 10 4XX -0.00544 0.01702 0.02316 0.03490 0.03156 11 4YY 0.01431 -0.00220 -0.02672 -0.06355 -0.03130 12 4ZZ -0.00033 -0.02034 0.00269 0.00943 -0.00902 13 4XY -0.01813 -0.00334 0.01067 -0.00901 0.00517 14 4XZ -0.00125 -0.00806 0.00997 -0.01344 -0.02599 15 4YZ -0.00832 0.00061 0.00252 -0.04207 0.01766 16 2 C 1S -0.04632 -0.03207 0.00298 0.02862 0.00125 17 2S 0.00218 -0.03540 0.14758 -0.06687 -0.05552 18 2PX 0.02263 0.01904 -0.15825 -0.19089 0.12229 19 2PY -0.11244 -0.11469 -0.06954 -0.08337 -0.01323 20 2PZ 0.00278 -0.12866 0.05834 0.22793 -0.47156 21 3S -0.11864 -0.08018 -0.47134 -0.23610 0.47068 22 3PX -0.30228 -0.45330 0.09797 0.42844 -0.18817 23 3PY 0.07618 0.24658 0.41864 0.77734 -0.26999 24 3PZ -0.12625 -0.32283 -0.05096 -0.09712 0.60598 25 4XX 0.02319 0.01960 0.01651 0.03103 -0.01823 26 4YY -0.03220 -0.03850 0.02955 -0.03260 0.01891 27 4ZZ -0.04534 -0.03161 -0.02861 0.01867 -0.00446 28 4XY -0.03579 -0.02181 0.02095 0.01417 -0.02064 29 4XZ -0.06394 -0.05132 -0.02248 0.00524 0.01100 30 4YZ 0.01034 0.03620 -0.02631 -0.01169 0.01810 31 3 C 1S -0.04633 0.03203 0.00302 0.02866 -0.00125 32 2S 0.00214 0.03528 0.14765 -0.06684 0.05547 33 2PX 0.02259 -0.01857 -0.15840 -0.19110 -0.12212 34 2PY 0.11245 -0.11486 0.06941 0.08327 -0.01314 35 2PZ 0.00288 0.12840 0.05824 0.22838 0.47145 36 3S -0.11879 0.08097 -0.47093 -0.23616 -0.47037 37 3PX -0.30222 0.45254 0.09866 0.42961 0.18789 38 3PY -0.07644 0.24828 -0.41812 -0.77703 -0.26966 39 3PZ -0.12648 0.32275 -0.05004 -0.09646 -0.60581 40 4XX 0.02317 -0.01964 0.01649 0.03103 0.01819 41 4YY -0.03223 0.03856 0.02963 -0.03256 -0.01883 42 4ZZ -0.04532 0.03156 -0.02860 0.01868 0.00442 43 4XY 0.03576 -0.02175 -0.02099 -0.01420 -0.02065 44 4XZ -0.06399 0.05134 -0.02241 0.00531 -0.01098 45 4YZ -0.01036 0.03616 0.02632 0.01181 0.01811 46 4 C 1S 0.01476 -0.00271 0.00443 -0.00859 0.02528 47 2S -0.12546 0.14553 -0.01691 -0.01982 -0.23403 48 2PX 0.00940 -0.09596 0.16358 0.06163 0.07830 49 2PY 0.24638 0.04740 -0.05458 -0.33679 -0.31935 50 2PZ 0.33532 -0.38618 0.05315 0.02671 -0.01526 51 3S 0.33050 -0.51277 0.01791 -0.10308 1.00031 52 3PX 0.05078 0.20321 -0.29578 -0.19855 -0.18687 53 3PY -0.35154 0.01227 0.17818 0.64564 0.75610 54 3PZ -0.39512 1.03881 -0.28556 -0.19657 -0.11165 55 4XX -0.00546 -0.01707 0.02316 0.03487 -0.03158 56 4YY 0.01433 0.00229 -0.02675 -0.06351 0.03135 57 4ZZ -0.00034 0.02031 0.00271 0.00944 0.00899 58 4XY 0.01812 -0.00334 -0.01065 0.00904 0.00515 59 4XZ -0.00125 0.00809 0.00997 -0.01344 0.02601 60 4YZ 0.00832 0.00056 -0.00251 0.04212 0.01758 61 5 H 1S -0.01266 0.06806 0.15698 0.00617 -0.03310 62 2S -0.01765 0.01850 0.09278 0.12531 -0.13493 63 6 H 1S 0.02453 0.02250 0.06169 0.03829 -0.04346 64 2S 0.03054 0.10384 0.07008 0.06544 -0.16986 65 7 H 1S -0.01263 -0.06821 0.15686 0.00607 0.03314 66 2S -0.01751 -0.01861 0.09266 0.12510 0.13489 67 8 H 1S 0.02451 -0.02257 0.06167 0.03825 0.04349 68 2S 0.03054 -0.10405 0.06983 0.06526 0.16970 69 9 C 1S -0.00533 -0.01846 0.01198 -0.00898 0.01500 70 2S -0.34793 -0.22834 0.13620 -0.21697 -0.14377 71 2PX -0.10734 -0.17633 0.12771 -0.03996 0.01427 72 2PY -0.06056 -0.33687 -0.16200 -0.06952 0.23761 73 2PZ -0.12499 -0.23646 -0.04723 -0.12705 0.11716 74 3S 0.64566 0.66035 0.03086 0.46227 0.68292 75 3PX 0.26521 0.53541 -0.14746 0.14158 -0.17562 76 3PY 0.16202 0.33512 0.39339 0.20956 -0.76960 77 3PZ 0.19559 0.51815 -0.00418 0.06545 0.15681 78 4XX 0.01624 0.02775 0.02566 0.00531 -0.05021 79 4YY -0.03592 -0.06435 0.03860 -0.01183 0.04354 80 4ZZ -0.01964 0.00803 -0.02287 -0.02912 -0.00400 81 4XY 0.01724 0.00330 -0.01258 0.01359 0.00557 82 4XZ -0.01730 0.00244 0.01811 -0.01523 0.00563 83 4YZ 0.04666 0.00508 -0.00045 0.05779 -0.00843 84 10 H 1S -0.17115 -0.09510 0.00251 -0.28331 0.20263 85 2S 0.04863 0.04665 -0.18013 0.01038 0.24491 86 11 C 1S -0.00535 0.01846 0.01199 -0.00896 -0.01498 87 2S -0.34784 0.22843 0.13638 -0.21669 0.14403 88 2PX -0.10729 0.17625 0.12779 -0.03995 -0.01421 89 2PY 0.06063 -0.33690 0.16174 0.06939 0.23763 90 2PZ -0.12504 0.23683 -0.04718 -0.12705 -0.11711 91 3S 0.64559 -0.66069 0.03054 0.46100 -0.68329 92 3PX 0.26521 -0.53539 -0.14773 0.14151 0.17557 93 3PY -0.16201 0.33522 -0.39287 -0.20994 -0.76975 94 3PZ 0.19559 -0.51833 -0.00425 0.06509 -0.15668 95 4XX 0.01626 -0.02777 0.02562 0.00535 0.05021 96 4YY -0.03599 0.06434 0.03866 -0.01186 -0.04351 97 4ZZ -0.01961 -0.00800 -0.02287 -0.02909 0.00402 98 4XY -0.01724 0.00327 0.01258 -0.01358 0.00560 99 4XZ -0.01730 -0.00245 0.01811 -0.01520 -0.00563 100 4YZ -0.04666 0.00509 0.00043 -0.05781 -0.00835 101 12 H 1S -0.17125 0.09534 0.00260 -0.28342 -0.20239 102 2S 0.04862 -0.04648 -0.18002 0.01022 -0.24499 103 13 H 1S -0.23799 0.16238 0.10872 -0.05955 -0.02490 104 2S 0.00849 0.03278 -0.24783 -0.31260 -0.05896 105 14 H 1S -0.23793 -0.16236 0.10852 -0.05970 0.02512 106 2S 0.00856 -0.03220 -0.24795 -0.31264 0.05910 107 15 C 1S 0.02296 -0.01986 0.00851 -0.02375 -0.02649 108 2S -0.06309 0.14438 0.12640 -0.22297 0.02182 109 2PX -0.22310 -0.05240 -0.48237 0.08587 -0.26964 110 2PY 0.28143 -0.11531 -0.06880 -0.17289 0.07857 111 2PZ -0.12530 0.25466 0.26148 0.06438 0.15248 112 3S -0.04679 -0.00785 -0.11488 0.67927 0.29965 113 3PX 0.19939 0.31588 0.61786 0.09427 0.61335 114 3PY -0.30222 -0.24899 0.23423 0.19753 0.08413 115 3PZ 0.02654 0.02225 -0.09259 0.11250 0.09992 116 4XX -0.01058 -0.00314 -0.01417 -0.02517 -0.02656 117 4YY 0.02669 0.01811 0.00212 -0.04657 -0.01842 118 4ZZ 0.00418 -0.00137 0.06269 0.00919 0.02957 119 4XY -0.01575 0.00194 -0.02490 -0.01468 0.01090 120 4XZ 0.01698 -0.01541 0.04333 -0.03475 -0.01489 121 4YZ -0.02144 0.00097 0.02863 -0.02740 -0.00037 122 16 H 1S 0.01107 -0.04068 0.20328 -0.23030 -0.06924 123 2S 0.00022 0.13964 0.08633 0.12296 0.16893 124 17 C 1S 0.02297 0.01988 0.00850 -0.02371 0.02650 125 2S -0.06304 -0.14435 0.12627 -0.22314 -0.02170 126 2PX -0.22298 0.05280 -0.48232 0.08615 0.26961 127 2PY -0.28144 -0.11569 0.06862 0.17270 0.07855 128 2PZ -0.12512 -0.25499 0.26106 0.06378 -0.15255 129 3S -0.04695 0.00714 -0.11474 0.67887 -0.30025 130 3PX 0.19921 -0.31655 0.61765 0.09324 -0.61344 131 3PY 0.30225 -0.24867 -0.23440 -0.19764 0.08388 132 3PZ 0.02625 -0.02211 -0.09216 0.11243 -0.10004 133 4XX -0.01058 0.00317 -0.01416 -0.02512 0.02657 134 4YY 0.02674 -0.01807 0.00204 -0.04658 0.01843 135 4ZZ 0.00415 0.00131 0.06274 0.00914 -0.02956 136 4XY 0.01576 0.00190 0.02492 0.01466 0.01087 137 4XZ 0.01698 0.01540 0.04331 -0.03474 0.01491 138 4YZ 0.02142 0.00097 -0.02858 0.02744 -0.00046 139 18 H 1S 0.01112 0.04080 0.20321 -0.23025 0.06952 140 2S 0.00019 -0.13989 0.08625 0.12255 -0.16905 141 19 O 1S 0.00312 -0.00518 0.00036 0.00267 0.00252 142 2S -0.02579 0.02870 0.01996 -0.06315 -0.05438 143 2PX -0.05919 0.07565 -0.00529 0.02996 -0.01938 144 2PY 0.10312 -0.09282 0.03118 0.13872 0.02629 145 2PZ -0.03142 0.05436 0.04675 -0.04790 0.04091 146 3S -0.12416 0.39302 -0.09144 0.00191 0.03981 147 3PX 0.10641 -0.16427 0.02290 0.05352 0.02374 148 3PY -0.01748 0.07619 0.03013 -0.02711 0.03791 149 3PZ 0.10303 -0.11048 0.00074 0.02969 0.03684 150 4XX -0.03163 0.05001 -0.00149 -0.03264 -0.03821 151 4YY -0.00102 -0.00502 0.00500 -0.02289 -0.00361 152 4ZZ -0.00324 0.00952 0.00513 -0.01440 -0.00612 153 4XY 0.01986 -0.01735 0.00224 0.02094 -0.00115 154 4XZ -0.03222 0.05520 0.00747 -0.01456 -0.01011 155 4YZ 0.00810 -0.01177 -0.00721 0.00975 -0.00320 156 20 O 1S 0.00312 0.00518 0.00036 0.00267 -0.00253 157 2S -0.02574 -0.02867 0.01993 -0.06324 0.05448 158 2PX -0.05918 -0.07570 -0.00535 0.03005 0.01936 159 2PY -0.10322 -0.09269 -0.03125 -0.13868 0.02639 160 2PZ -0.03141 -0.05432 0.04674 -0.04798 -0.04084 161 3S -0.12437 -0.39288 -0.09175 0.00201 -0.03983 162 3PX 0.10637 0.16419 0.02304 0.05362 -0.02378 163 3PY 0.01759 0.07621 -0.03008 0.02715 0.03778 164 3PZ 0.10298 0.11049 0.00084 0.02984 -0.03690 165 4XX -0.03160 -0.04997 -0.00153 -0.03266 0.03825 166 4YY -0.00103 0.00503 0.00501 -0.02293 0.00364 167 4ZZ -0.00324 -0.00951 0.00513 -0.01442 0.00614 168 4XY -0.01987 -0.01737 -0.00225 -0.02097 -0.00112 169 4XZ -0.03223 -0.05518 0.00742 -0.01458 0.01014 170 4YZ -0.00810 -0.01180 0.00721 -0.00978 -0.00319 171 21 C 1S 0.00672 -0.00001 0.00311 0.00174 0.00000 172 2S -0.03538 0.00011 -0.00720 -0.03268 0.00006 173 2PX -0.08774 -0.00013 0.02114 0.02753 0.00001 174 2PY -0.00011 0.04610 0.00001 0.00014 -0.00713 175 2PZ -0.04550 0.00006 0.08456 -0.12310 0.00005 176 3S -0.01871 -0.00013 -0.07417 0.07522 -0.00016 177 3PX 0.46559 0.00028 -0.14454 0.05294 -0.00014 178 3PY 0.00029 -0.09968 -0.00009 -0.00023 0.07582 179 3PZ 0.29337 -0.00007 -0.34169 0.52009 -0.00024 180 4XX 0.00059 0.00001 -0.01687 0.00841 0.00000 181 4YY -0.00665 -0.00002 0.01211 0.01985 0.00000 182 4ZZ 0.00259 0.00001 0.01032 -0.02784 0.00001 183 4XY 0.00000 -0.02055 -0.00002 0.00000 0.01141 184 4XZ 0.03118 0.00000 -0.01175 0.03020 -0.00002 185 4YZ 0.00000 -0.00655 0.00000 0.00000 -0.00525 186 22 H 1S -0.08724 -0.00003 -0.00108 -0.02246 0.00004 187 2S -0.20518 -0.00010 0.09488 -0.00111 0.00008 188 23 H 1S -0.08734 0.00001 0.10544 -0.19897 0.00011 189 2S -0.05846 0.00003 0.14874 -0.19911 0.00009 81 82 83 84 85 V V V V V Eigenvalues -- 0.66309 0.67863 0.71284 0.72293 0.74094 1 1 C 1S -0.01277 -0.02763 -0.00406 -0.02146 -0.00404 2 2S 0.06163 0.31579 0.10740 0.11656 0.02067 3 2PX 0.07099 0.01428 0.09414 -0.04727 0.06427 4 2PY -0.29722 -0.45340 0.08309 0.29162 0.06658 5 2PZ 0.11987 -0.24316 0.14122 -0.11003 -0.12053 6 3S -0.25031 -1.09478 -0.30104 -0.91056 0.10655 7 3PX -0.11573 0.11515 -0.30540 0.18975 -0.20490 8 3PY 0.62729 1.47117 -0.38994 -0.66658 -0.24652 9 3PZ -0.33502 0.97838 -0.40951 0.37678 0.37356 10 4XX 0.01803 0.00982 0.02295 0.03432 -0.00571 11 4YY -0.02992 -0.03740 -0.01022 -0.01432 0.00688 12 4ZZ 0.00503 0.02595 -0.00644 -0.04538 -0.00187 13 4XY -0.00143 -0.00088 0.01803 0.02753 0.00017 14 4XZ -0.00003 0.01834 0.01213 -0.00582 0.00855 15 4YZ 0.00862 0.00200 -0.06661 -0.00364 -0.00244 16 2 C 1S -0.01596 -0.00038 -0.01539 0.00178 0.01017 17 2S 0.13192 -0.19978 0.31506 -0.15360 0.06537 18 2PX -0.20698 0.02789 -0.22042 0.27943 -0.33050 19 2PY -0.09181 0.21997 -0.38887 -0.10212 0.03096 20 2PZ -0.16116 0.02607 -0.03772 -0.57853 0.07889 21 3S -0.52153 0.56573 -0.75147 0.51828 0.17614 22 3PX -0.05446 -0.06029 0.79410 -0.18708 0.62028 23 3PY 0.31346 -0.59562 0.95257 0.28811 -0.04456 24 3PZ 0.20154 -0.12243 0.14156 1.37106 -0.13461 25 4XX 0.03424 -0.01575 0.00043 0.00462 -0.00736 26 4YY -0.02157 -0.01498 -0.02484 -0.04485 -0.00824 27 4ZZ -0.01793 0.02120 0.01899 0.02189 0.03447 28 4XY -0.01046 -0.01116 0.00613 -0.01329 0.01581 29 4XZ -0.03369 -0.00779 -0.01103 0.00164 0.00905 30 4YZ -0.02065 -0.02491 -0.01125 -0.01100 -0.00448 31 3 C 1S 0.01597 0.00039 -0.01539 0.00176 -0.01016 32 2S -0.13185 0.19982 0.31508 -0.15364 -0.06510 33 2PX 0.20697 -0.02808 -0.22026 0.27954 0.33119 34 2PY -0.09152 0.22009 0.38877 0.10179 0.03104 35 2PZ 0.16117 -0.02613 -0.03782 -0.57868 -0.07802 36 3S 0.52122 -0.56611 -0.75181 0.51799 -0.17657 37 3PX 0.05460 0.06094 0.79408 -0.18695 -0.62189 38 3PY 0.31272 -0.59620 -0.95237 -0.28731 -0.04454 39 3PZ -0.20158 0.12282 0.14212 1.37141 0.13234 40 4XX -0.03422 0.01577 0.00045 0.00462 0.00741 41 4YY 0.02154 0.01492 -0.02482 -0.04486 0.00828 42 4ZZ 0.01795 -0.02116 0.01897 0.02186 -0.03449 43 4XY -0.01045 -0.01116 -0.00614 0.01330 0.01574 44 4XZ 0.03370 0.00779 -0.01101 0.00162 -0.00899 45 4YZ -0.02064 -0.02492 0.01130 0.01105 -0.00456 46 4 C 1S 0.01276 0.02763 -0.00406 -0.02146 0.00409 47 2S -0.06163 -0.31574 0.10750 0.11657 -0.02068 48 2PX -0.07080 -0.01400 0.09440 -0.04709 -0.06432 49 2PY -0.29745 -0.45342 -0.08279 -0.29159 0.06703 50 2PZ -0.11968 0.24339 0.14115 -0.10979 0.12087 51 3S 0.25016 1.09462 -0.30135 -0.91080 -0.10530 52 3PX 0.11532 -0.11614 -0.30596 0.18932 0.20491 53 3PY 0.62788 1.47098 0.38910 0.66652 -0.24746 54 3PZ 0.33450 -0.97922 -0.40917 0.37629 -0.37471 55 4XX -0.01800 -0.00981 0.02296 0.03436 0.00569 56 4YY 0.02990 0.03739 -0.01018 -0.01435 -0.00687 57 4ZZ -0.00504 -0.02595 -0.00648 -0.04539 0.00195 58 4XY -0.00146 -0.00096 -0.01801 -0.02751 0.00017 59 4XZ 0.00003 -0.01834 0.01213 -0.00580 -0.00853 60 4YZ 0.00862 0.00201 0.06662 0.00362 -0.00235 61 5 H 1S -0.02433 -0.14074 0.07610 0.01286 -0.05497 62 2S -0.07974 -0.35709 0.19647 -0.08557 0.07321 63 6 H 1S -0.02157 -0.19725 -0.07254 -0.18920 0.00241 64 2S -0.05722 -0.36640 0.28906 0.09128 -0.09134 65 7 H 1S 0.02438 0.14089 0.07610 0.01299 0.05521 66 2S 0.07988 0.35711 0.19637 -0.08560 -0.07303 67 8 H 1S 0.02158 0.19705 -0.07264 -0.18931 -0.00221 68 2S 0.05729 0.36659 0.28884 0.09124 0.09171 69 9 C 1S -0.00160 -0.01346 -0.00636 -0.01661 0.00628 70 2S 0.09426 0.02702 0.16158 -0.11919 0.33758 71 2PX 0.29341 -0.08922 -0.01235 -0.09393 0.31912 72 2PY -0.09451 -0.20693 0.16808 -0.02583 -0.38099 73 2PZ -0.10981 -0.05374 0.22059 0.06926 0.00963 74 3S -0.51531 -0.34664 -0.49854 0.50454 -1.86989 75 3PX -0.68329 0.25219 -0.15964 0.02796 -1.00522 76 3PY 0.32311 0.69196 -0.37784 0.19807 1.04078 77 3PZ 0.05492 -0.03191 -0.45977 0.00721 -0.60719 78 4XX 0.01615 0.03512 -0.03097 -0.02274 0.01324 79 4YY -0.01973 -0.03975 -0.00462 -0.01107 -0.05510 80 4ZZ -0.00312 -0.00451 0.03596 0.00306 0.02737 81 4XY -0.00429 -0.00341 -0.03107 0.02836 -0.01758 82 4XZ -0.00649 0.00722 -0.00863 -0.00056 -0.00372 83 4YZ -0.00047 0.00724 0.00739 0.00892 -0.00478 84 10 H 1S -0.02613 -0.17409 -0.04810 -0.06163 0.07870 85 2S -0.06710 -0.13590 -0.01445 -0.06309 -0.39544 86 11 C 1S 0.00159 0.01345 -0.00636 -0.01662 -0.00628 87 2S -0.09425 -0.02716 0.16135 -0.11932 -0.33760 88 2PX -0.29343 0.08912 -0.01250 -0.09413 -0.31950 89 2PY -0.09450 -0.20691 -0.16824 0.02567 -0.38111 90 2PZ 0.10992 0.05378 0.22056 0.06924 -0.00950 91 3S 0.51552 0.34690 -0.49756 0.50541 1.87014 92 3PX 0.68327 -0.25209 -0.15898 0.02866 1.00573 93 3PY 0.32304 0.69189 0.37795 -0.19758 1.04140 94 3PZ -0.05515 0.03161 -0.45918 0.00759 0.60720 95 4XX -0.01614 -0.03512 -0.03097 -0.02271 -0.01321 96 4YY 0.01974 0.03974 -0.00458 -0.01106 0.05509 97 4ZZ 0.00311 0.00450 0.03594 0.00304 -0.02734 98 4XY -0.00431 -0.00344 0.03104 -0.02837 -0.01763 99 4XZ 0.00650 -0.00723 -0.00862 -0.00053 0.00381 100 4YZ -0.00049 0.00720 -0.00738 -0.00892 -0.00471 101 12 H 1S 0.02601 0.17390 -0.04821 -0.06175 -0.07829 102 2S 0.06705 0.13587 -0.01413 -0.06292 0.39526 103 13 H 1S 0.14278 0.13506 -0.05770 -0.09199 0.02560 104 2S -0.00322 -0.13464 -0.31159 -0.05806 -0.02093 105 14 H 1S -0.14278 -0.13514 -0.05769 -0.09195 -0.02542 106 2S 0.00298 0.13442 -0.31163 -0.05809 0.02093 107 15 C 1S -0.04388 0.04068 0.02177 -0.00067 -0.02253 108 2S 0.18408 0.01593 0.19136 0.03945 0.11331 109 2PX 0.42777 0.01902 0.02932 -0.14884 -0.36933 110 2PY 0.24105 -0.19988 0.18993 0.00900 0.10184 111 2PZ -0.16974 0.06734 -0.12710 0.11311 0.23467 112 3S -0.67964 0.05635 0.49774 0.33068 -0.36100 113 3PX -0.68426 -0.01935 0.18041 0.43575 0.95768 114 3PY -0.61375 -0.00944 -0.28681 -0.07993 -0.15845 115 3PZ 0.27686 -0.18093 0.44498 -0.17990 -0.40908 116 4XX 0.01810 0.00019 0.01717 -0.00205 0.00080 117 4YY -0.05569 0.03388 0.03657 0.00919 -0.01787 118 4ZZ -0.00470 0.01635 0.01259 0.00320 0.01677 119 4XY 0.00621 0.00960 -0.05106 -0.03837 0.00903 120 4XZ -0.04061 0.04482 0.05957 0.00282 -0.01300 121 4YZ 0.01273 0.00699 -0.03756 -0.01357 0.00667 122 16 H 1S -0.15102 0.17449 0.03543 -0.04070 -0.03743 123 2S -0.04239 -0.24939 0.17691 0.10222 0.11793 124 17 C 1S 0.04388 -0.04070 0.02180 -0.00066 0.02247 125 2S -0.18408 -0.01597 0.19127 0.03948 -0.11315 126 2PX -0.42798 -0.01905 0.02968 -0.14850 0.36935 127 2PY 0.24116 -0.19988 -0.19009 -0.00902 0.10214 128 2PZ 0.16965 -0.06719 -0.12723 0.11292 -0.23430 129 3S 0.67990 -0.05582 0.49767 0.33044 0.35943 130 3PX 0.68468 0.01962 0.17935 0.43484 -0.95806 131 3PY -0.61396 -0.00937 0.28722 0.07993 -0.15921 132 3PZ -0.27638 0.18119 0.44486 -0.17987 0.40842 133 4XX -0.01811 -0.00020 0.01717 -0.00204 -0.00084 134 4YY 0.05570 -0.03388 0.03661 0.00920 0.01784 135 4ZZ 0.00472 -0.01636 0.01254 0.00317 -0.01675 136 4XY 0.00626 0.00961 0.05111 0.03837 0.00898 137 4XZ 0.04062 -0.04482 0.05955 0.00280 0.01290 138 4YZ 0.01270 0.00702 0.03756 0.01357 0.00659 139 18 H 1S 0.15101 -0.17461 0.03546 -0.04074 0.03704 140 2S 0.04252 0.24962 0.17661 0.10203 -0.11788 141 19 O 1S 0.00051 -0.00501 -0.00675 0.00641 0.00807 142 2S 0.03356 0.00154 0.02285 0.00865 0.04016 143 2PX -0.05313 0.09555 0.18937 -0.02548 -0.09287 144 2PY 0.02602 -0.10267 -0.10298 0.06974 0.07017 145 2PZ 0.00892 -0.10321 -0.08244 0.01075 0.05270 146 3S -0.25029 0.25310 0.28592 -0.18829 -0.61539 147 3PX 0.04275 -0.08568 -0.22110 0.10759 0.24822 148 3PY -0.05039 0.05916 0.07809 -0.06101 -0.16551 149 3PZ 0.06209 0.02940 -0.03327 0.01419 0.09702 150 4XX 0.00801 0.02370 0.04358 0.00604 0.00322 151 4YY 0.00429 -0.01187 0.00050 -0.00065 -0.00725 152 4ZZ 0.00239 0.00409 -0.00697 0.00570 0.02202 153 4XY 0.00576 0.00624 -0.00988 0.00275 0.02693 154 4XZ -0.01986 0.01617 0.02282 -0.00371 -0.03071 155 4YZ 0.02323 0.00584 -0.00947 0.01711 0.04015 156 20 O 1S -0.00051 0.00501 -0.00676 0.00640 -0.00806 157 2S -0.03357 -0.00152 0.02271 0.00860 -0.04027 158 2PX 0.05316 -0.09549 0.18951 -0.02533 0.09250 159 2PY 0.02596 -0.10270 0.10308 -0.06963 0.07019 160 2PZ -0.00892 0.10324 -0.08258 0.01066 -0.05273 161 3S 0.25024 -0.25317 0.28675 -0.18780 0.61512 162 3PX -0.04269 0.08568 -0.22138 0.10738 -0.24782 163 3PY -0.05041 0.05917 -0.07827 0.06086 -0.16548 164 3PZ -0.06206 -0.02944 -0.03328 0.01420 -0.09686 165 4XX -0.00802 -0.02371 0.04355 0.00603 -0.00331 166 4YY -0.00427 0.01188 0.00047 -0.00068 0.00727 167 4ZZ -0.00240 -0.00409 -0.00703 0.00569 -0.02208 168 4XY 0.00576 0.00622 0.00991 -0.00273 0.02695 169 4XZ 0.01985 -0.01619 0.02284 -0.00369 0.03063 170 4YZ 0.02322 0.00582 0.00950 -0.01710 0.04015 171 21 C 1S 0.00000 0.00001 0.00782 -0.00063 -0.00002 172 2S 0.00002 -0.00008 0.02793 0.03198 -0.00020 173 2PX 0.00002 0.00010 0.14212 0.04264 -0.00005 174 2PY -0.00695 -0.11716 0.00004 0.00004 0.00318 175 2PZ -0.00002 -0.00011 -0.19918 -0.00966 0.00009 176 3S -0.00003 0.00012 -0.07495 -0.03184 0.00045 177 3PX -0.00008 -0.00014 -0.55987 -0.11910 0.00038 178 3PY 0.02819 0.23166 -0.00011 -0.00008 0.09579 179 3PZ 0.00009 0.00032 0.30155 0.09405 0.00000 180 4XX 0.00000 0.00002 0.01676 0.00898 -0.00002 181 4YY 0.00002 -0.00002 -0.00982 0.02204 -0.00003 182 4ZZ -0.00001 -0.00001 -0.00296 -0.01696 -0.00001 183 4XY 0.01310 -0.01828 0.00001 0.00001 0.02576 184 4XZ 0.00000 0.00001 -0.03374 0.01120 0.00002 185 4YZ 0.00173 -0.01544 0.00000 0.00001 0.01047 186 22 H 1S 0.00003 0.00005 0.21833 -0.02984 -0.00019 187 2S 0.00005 0.00002 0.28164 0.08670 -0.00028 188 23 H 1S -0.00005 -0.00003 0.08960 -0.09418 -0.00013 189 2S -0.00005 -0.00022 -0.25219 0.00832 -0.00004 86 87 88 89 90 V V V V V Eigenvalues -- 0.75190 0.77537 0.79574 0.79877 0.81070 1 1 C 1S -0.01431 -0.00145 0.01024 -0.00334 0.00160 2 2S -0.07858 -0.05332 0.08772 0.05494 0.13048 3 2PX 0.00161 0.01243 -0.00149 0.02158 0.23546 4 2PY 0.08163 0.14037 -0.03204 0.15111 0.02879 5 2PZ -0.19764 -0.00079 0.01167 -0.04071 -0.00147 6 3S -0.21572 -0.31100 -0.24907 0.06117 -0.33477 7 3PX 0.06467 -0.22113 0.12835 -0.26894 -0.25709 8 3PY -0.03263 -0.42747 -0.07501 -0.90975 -0.14255 9 3PZ 0.71033 0.01473 -0.13346 0.16197 -0.05213 10 4XX -0.00971 0.01235 0.01476 0.03261 -0.00047 11 4YY -0.00109 -0.03900 -0.00653 0.01820 0.00513 12 4ZZ -0.02410 0.00856 0.01141 -0.04471 0.01800 13 4XY -0.00158 0.01419 -0.05783 0.01091 -0.06494 14 4XZ -0.01088 -0.03288 -0.02181 0.05812 -0.03921 15 4YZ 0.06525 -0.02027 0.01704 -0.00411 0.01556 16 2 C 1S -0.00364 0.00520 -0.00446 0.01243 -0.00370 17 2S -0.17602 0.08619 0.11719 -0.14723 -0.00306 18 2PX -0.41673 -0.21897 0.10384 0.33565 0.05458 19 2PY 0.22939 -0.15293 -0.07223 -0.01603 -0.06691 20 2PZ -0.27861 -0.08734 -0.02401 -0.12355 -0.05961 21 3S 0.19701 -0.49451 0.00168 -0.06518 0.16036 22 3PX 0.69318 0.69040 -0.20503 -0.06843 -0.08303 23 3PY -0.47311 0.59516 -0.02907 0.41758 0.08685 24 3PZ 0.77569 0.49079 0.10371 0.62904 0.13161 25 4XX -0.02387 0.01242 -0.01277 -0.01380 0.00264 26 4YY -0.00048 -0.00934 0.02472 -0.03461 0.00563 27 4ZZ -0.00085 -0.00541 -0.00021 0.03136 -0.01208 28 4XY -0.03314 -0.02530 0.01044 0.02777 -0.00225 29 4XZ -0.03609 0.00904 0.00068 -0.01367 0.00640 30 4YZ -0.01608 -0.00937 0.00110 0.00123 0.00264 31 3 C 1S -0.00366 0.00522 -0.00437 -0.01245 -0.00370 32 2S -0.17619 0.08629 0.11615 0.14817 -0.00303 33 2PX -0.41606 -0.21905 0.10619 -0.33493 0.05428 34 2PY -0.22956 0.15286 0.07255 -0.01549 0.06704 35 2PZ -0.27861 -0.08716 -0.02500 0.12332 -0.05982 36 3S 0.19683 -0.49530 0.00045 0.06484 0.16033 37 3PX 0.69181 0.69090 -0.20513 0.06702 -0.08288 38 3PY 0.47366 -0.59502 0.02526 0.41730 -0.08727 39 3PZ 0.77562 0.49056 0.10814 -0.62808 0.13209 40 4XX -0.02387 0.01243 -0.01288 0.01372 0.00266 41 4YY -0.00043 -0.00931 0.02448 0.03477 0.00566 42 4ZZ -0.00093 -0.00543 -0.00001 -0.03134 -0.01213 43 4XY 0.03315 0.02529 -0.01064 0.02770 0.00232 44 4XZ -0.03612 0.00902 0.00058 0.01365 0.00640 45 4YZ 0.01605 0.00938 -0.00113 0.00121 -0.00263 46 4 C 1S -0.01431 -0.00143 0.01022 0.00341 0.00161 47 2S -0.07859 -0.05351 0.08798 -0.05428 0.13032 48 2PX 0.00142 0.01258 -0.00126 -0.02181 0.23532 49 2PY -0.08161 -0.14037 0.03099 0.15131 -0.02880 50 2PZ -0.19734 -0.00073 0.01138 0.04057 -0.00161 51 3S -0.21603 -0.31044 -0.24813 -0.06307 -0.33423 52 3PX 0.06551 -0.22199 0.12578 0.27042 -0.25642 53 3PY 0.03251 0.42751 0.08157 -0.90903 0.14272 54 3PZ 0.70946 0.01438 -0.13292 -0.16215 -0.05193 55 4XX -0.00971 0.01235 0.01496 -0.03254 -0.00056 56 4YY -0.00116 -0.03900 -0.00639 -0.01825 0.00515 57 4ZZ -0.02403 0.00855 0.01110 0.04481 0.01806 58 4XY 0.00157 -0.01419 0.05775 0.01119 0.06492 59 4XZ -0.01090 -0.03286 -0.02143 -0.05822 -0.03932 60 4YZ -0.06528 0.02030 -0.01701 -0.00418 -0.01559 61 5 H 1S -0.13397 -0.00808 -0.03001 0.24522 -0.17422 62 2S -0.19839 0.24900 0.11621 0.14644 0.40912 63 6 H 1S -0.04973 0.00851 0.28314 -0.21461 0.26221 64 2S -0.31917 -0.06008 -0.05763 0.23100 -0.26250 65 7 H 1S -0.13391 -0.00794 -0.02812 -0.24523 -0.17444 66 2S -0.19858 0.24938 0.11744 -0.14615 0.40877 67 8 H 1S -0.04969 0.00851 0.28173 0.21635 0.26248 68 2S -0.31897 -0.06024 -0.05611 -0.23114 -0.26266 69 9 C 1S 0.00560 0.01482 0.00124 -0.00872 -0.00526 70 2S -0.00620 -0.01726 0.27373 0.08536 0.14423 71 2PX 0.28127 0.13340 0.14404 -0.02086 0.03743 72 2PY -0.05737 0.10267 -0.08442 -0.32580 0.01247 73 2PZ -0.11522 -0.16822 0.20973 0.30827 0.05152 74 3S -0.21216 -0.44550 -0.11293 -0.86651 -0.18103 75 3PX -0.33124 -0.19950 -0.32505 -0.36796 -0.11982 76 3PY 0.05429 -0.51298 0.27234 1.44407 -0.02797 77 3PZ -0.00420 0.29668 -0.38372 -0.97989 -0.01506 78 4XX 0.00320 0.00244 -0.01613 0.01513 0.01445 79 4YY 0.00797 -0.02459 0.04132 -0.05806 0.01676 80 4ZZ -0.02584 0.03923 -0.00121 0.00839 -0.02628 81 4XY -0.01248 -0.03728 0.04760 -0.00397 0.00165 82 4XZ -0.03422 0.04486 0.02644 0.01015 0.01016 83 4YZ 0.04434 -0.01521 0.05745 -0.00373 0.01675 84 10 H 1S -0.17322 0.27527 -0.17709 0.01042 -0.05886 85 2S 0.20545 0.17677 -0.06512 -0.86405 0.13253 86 11 C 1S 0.00559 0.01482 0.00118 0.00873 -0.00526 87 2S -0.00685 -0.01714 0.27431 -0.08362 0.14406 88 2PX 0.28063 0.13337 0.14385 0.02186 0.03751 89 2PY 0.05668 -0.10278 0.08675 -0.32535 -0.01278 90 2PZ -0.11520 -0.16827 0.21179 -0.30676 0.05095 91 3S -0.20864 -0.44552 -0.11857 0.86606 -0.17957 92 3PX -0.32940 -0.19915 -0.32750 0.36555 -0.11945 93 3PY -0.05254 0.51335 -0.28215 1.44255 0.02986 94 3PZ -0.00320 0.29690 -0.39021 0.97672 -0.01312 95 4XX 0.00316 0.00245 -0.01600 -0.01526 0.01443 96 4YY 0.00804 -0.02454 0.04087 0.05831 0.01681 97 4ZZ -0.02585 0.03921 -0.00112 -0.00834 -0.02626 98 4XY 0.01243 0.03730 -0.04758 -0.00436 -0.00165 99 4XZ -0.03421 0.04485 0.02654 -0.00996 0.01014 100 4YZ -0.04437 0.01525 -0.05744 -0.00415 -0.01677 101 12 H 1S -0.17332 0.27523 -0.17705 -0.01165 -0.05887 102 2S 0.20602 0.17713 -0.07091 0.86353 0.13391 103 13 H 1S -0.07055 -0.02053 0.08822 -0.06233 0.03386 104 2S 0.19742 -0.22033 -0.03893 0.13033 -0.09576 105 14 H 1S -0.07062 -0.02065 0.08771 0.06289 0.03389 106 2S 0.19747 -0.22021 -0.03752 -0.13048 -0.09542 107 15 C 1S 0.02614 0.00435 0.01006 0.00285 0.00895 108 2S -0.18305 -0.00519 0.02110 0.10204 -0.01146 109 2PX 0.00014 -0.01295 0.15215 0.00916 0.07109 110 2PY 0.17754 0.09367 0.07262 0.41321 0.05501 111 2PZ -0.20893 -0.05872 -0.01426 -0.05212 0.00634 112 3S 0.63239 0.79566 -0.00032 -1.19694 0.04449 113 3PX 0.02109 0.23349 -0.20226 -0.73974 -0.09450 114 3PY -0.45089 -0.33651 -0.08526 -0.93645 -0.05555 115 3PZ 0.28706 0.28254 -0.06235 -0.46157 -0.08857 116 4XX 0.01614 0.00730 0.01216 0.02299 -0.00284 117 4YY 0.00608 0.01561 -0.00005 -0.05610 -0.00168 118 4ZZ -0.01691 -0.00731 -0.00280 0.02453 0.01070 119 4XY 0.00136 -0.03610 0.02550 -0.00650 0.01307 120 4XZ 0.03203 0.01444 0.02359 0.01569 0.01707 121 4YZ -0.01578 -0.05233 0.02059 -0.01717 0.01244 122 16 H 1S 0.18822 -0.11645 0.15123 -0.07323 0.09835 123 2S -0.12484 0.15323 -0.24449 -0.50036 -0.18194 124 17 C 1S 0.02618 0.00435 0.01007 -0.00279 0.00895 125 2S -0.18330 -0.00521 0.02188 -0.10191 -0.01155 126 2PX 0.00080 -0.01300 0.15222 -0.00827 0.07124 127 2PY -0.17748 -0.09387 -0.07556 0.41274 -0.05453 128 2PZ -0.20923 -0.05859 -0.01452 0.05174 0.00645 129 3S 0.63324 0.79536 -0.00943 1.19728 0.04485 130 3PX 0.01929 0.23329 -0.20784 0.73872 -0.09470 131 3PY 0.45082 0.33695 0.09177 -0.93535 0.05453 132 3PZ 0.28758 0.28172 -0.06616 0.46188 -0.08846 133 4XX 0.01613 0.00731 0.01232 -0.02293 -0.00288 134 4YY 0.00613 0.01565 -0.00048 0.05608 -0.00164 135 4ZZ -0.01695 -0.00738 -0.00261 -0.02453 0.01068 136 4XY -0.00132 0.03611 -0.02544 -0.00665 -0.01307 137 4XZ 0.03206 0.01441 0.02369 -0.01554 0.01704 138 4YZ 0.01578 0.05233 -0.02047 -0.01734 -0.01246 139 18 H 1S 0.18828 -0.11648 0.15065 0.07413 0.09842 140 2S -0.12506 0.15298 -0.24808 0.49890 -0.18170 141 19 O 1S -0.00228 -0.00474 0.01092 -0.00254 0.00367 142 2S 0.03333 -0.20392 -0.12843 -0.00875 -0.03427 143 2PX 0.11610 -0.16473 -0.11493 0.09398 0.05658 144 2PY 0.05491 -0.07728 0.16283 -0.01525 0.03942 145 2PZ 0.04614 -0.10418 -0.05886 -0.13515 -0.09410 146 3S 0.08698 0.47795 0.21446 -0.13007 0.07241 147 3PX -0.14056 -0.04391 0.13162 -0.04561 -0.14510 148 3PY -0.01069 0.00155 -0.14852 -0.08662 -0.04977 149 3PZ -0.08605 0.10603 0.00500 0.07977 0.17227 150 4XX 0.02038 -0.04571 0.02147 -0.00022 -0.03049 151 4YY -0.00070 -0.05649 -0.09088 -0.03323 -0.02237 152 4ZZ 0.01126 -0.08582 -0.03372 0.01145 0.03292 153 4XY 0.01729 -0.00915 0.03638 0.03046 -0.03027 154 4XZ 0.02289 -0.01171 0.05261 -0.01316 0.01919 155 4YZ -0.00359 -0.03769 0.00780 0.00414 0.03299 156 20 O 1S -0.00229 -0.00474 0.01090 0.00262 0.00367 157 2S 0.03325 -0.20396 -0.12850 0.00785 -0.03421 158 2PX 0.11629 -0.16472 -0.11424 -0.09486 0.05642 159 2PY -0.05477 0.07715 -0.16277 -0.01642 -0.03941 160 2PZ 0.04611 -0.10421 -0.05971 0.13478 -0.09385 161 3S 0.08807 0.47818 0.21360 0.13132 0.07267 162 3PX -0.14100 -0.04399 0.13127 0.04683 -0.14512 163 3PY 0.01037 -0.00153 0.14912 -0.08546 0.04960 164 3PZ -0.08628 0.10598 0.00550 -0.07984 0.17212 165 4XX 0.02038 -0.04572 0.02148 0.00038 -0.03049 166 4YY -0.00069 -0.05647 -0.09113 0.03261 -0.02232 167 4ZZ 0.01121 -0.08587 -0.03363 -0.01173 0.03294 168 4XY -0.01723 0.00915 -0.03652 0.03019 0.03032 169 4XZ 0.02296 -0.01173 0.05254 0.01349 0.01923 170 4YZ 0.00368 0.03768 -0.00779 0.00410 -0.03296 171 21 C 1S 0.01846 -0.04870 -0.04322 -0.00015 -0.00668 172 2S 0.14073 -0.18590 0.30365 0.00092 0.08014 173 2PX -0.00284 -0.23812 0.30660 0.00144 -0.52075 174 2PY -0.00001 0.00000 0.00014 -0.03513 -0.00002 175 2PZ -0.03259 0.29845 -0.13160 -0.00081 0.54422 176 3S -0.29015 0.54530 -0.33326 -0.00094 -0.08130 177 3PX -0.17788 1.11636 -0.90191 -0.00391 0.97953 178 3PY 0.00005 0.00013 -0.00038 0.07331 0.00003 179 3PZ -0.18597 -0.59062 0.07560 0.00094 -1.15793 180 4XX -0.00504 -0.09614 -0.12718 -0.00050 0.12260 181 4YY 0.04202 -0.04461 0.11340 0.00038 0.02793 182 4ZZ 0.01961 0.04283 0.01557 0.00011 -0.14220 183 4XY 0.00001 0.00000 -0.00005 0.00191 0.00002 184 4XZ -0.01850 0.03492 -0.02841 -0.00010 -0.01307 185 4YZ 0.00000 0.00001 -0.00001 -0.00208 -0.00003 186 22 H 1S 0.10113 -0.57526 -0.60225 -0.00234 0.47718 187 2S 0.15673 -0.46907 1.17477 0.00482 -1.23502 188 23 H 1S 0.17118 -0.09001 -0.07302 0.00003 -0.56959 189 2S 0.10693 0.21434 -0.18087 -0.00142 1.38331 91 92 93 94 95 V V V V V Eigenvalues -- 0.82847 0.84208 0.85443 0.86451 0.88060 1 1 C 1S -0.00421 -0.02741 -0.01106 -0.00279 0.00149 2 2S 0.03657 0.15839 0.09057 0.01951 -0.21350 3 2PX -0.44437 0.14808 0.10367 -0.52838 0.14463 4 2PY 0.27014 0.00878 -0.08177 -0.16919 -0.08298 5 2PZ -0.19340 -0.03872 0.05189 0.28781 -0.07657 6 3S -0.28438 0.53376 -0.55455 0.23675 0.68668 7 3PX 1.76174 -0.16782 -0.19842 1.46132 -0.22970 8 3PY -1.12525 0.41057 0.23480 0.90772 0.27409 9 3PZ 1.14834 0.00394 -0.22280 -1.26028 0.15337 10 4XX -0.01206 -0.05669 -0.00739 0.00068 -0.03143 11 4YY 0.02296 0.07265 -0.00056 -0.01245 -0.01316 12 4ZZ -0.01969 0.00388 -0.00272 0.01609 0.02261 13 4XY 0.00127 -0.00803 -0.00341 0.01753 -0.00913 14 4XZ -0.03419 0.05667 -0.02082 0.05672 0.00051 15 4YZ 0.00517 -0.03141 0.00384 -0.00885 0.02758 16 2 C 1S 0.00195 0.00721 0.00750 -0.00082 0.00290 17 2S -0.10221 0.10669 -0.08929 0.16353 0.10434 18 2PX 0.12947 -0.06485 0.00985 -0.08899 0.07363 19 2PY 0.17557 0.05030 -0.00844 -0.09065 -0.05694 20 2PZ -0.30212 0.03883 -0.01415 0.21719 -0.02425 21 3S 1.32016 -0.35393 0.73832 -0.80184 -0.42121 22 3PX -0.67150 -0.13436 -0.15297 -0.31783 0.01839 23 3PY -0.65043 -0.02377 -0.58116 0.30933 0.32894 24 3PZ 1.45887 -0.65352 0.10427 -0.98786 -0.13708 25 4XX 0.02346 -0.03786 -0.02421 -0.01863 -0.00870 26 4YY -0.02318 0.00519 0.06660 0.02642 0.01661 27 4ZZ 0.02702 0.05428 -0.03690 0.00017 -0.00772 28 4XY -0.02866 0.01253 0.03633 0.01208 -0.01114 29 4XZ 0.02594 -0.01193 0.00299 -0.00971 0.01890 30 4YZ -0.00487 0.00140 0.02486 -0.01339 -0.01341 31 3 C 1S -0.00196 0.00720 -0.00750 0.00083 0.00291 32 2S 0.10210 0.10703 0.08924 -0.16329 0.10386 33 2PX -0.12930 -0.06504 -0.00984 0.08895 0.07333 34 2PY 0.17552 -0.05018 -0.00857 -0.09135 0.05785 35 2PZ 0.30205 0.03951 0.01420 -0.21693 -0.02477 36 3S -1.31952 -0.35619 -0.73805 0.80206 -0.42259 37 3PX 0.67097 -0.13420 0.15277 0.31717 0.02103 38 3PY -0.65023 0.02289 -0.58069 0.31192 -0.33229 39 3PZ -1.45799 -0.65658 -0.10408 0.98652 -0.13400 40 4XX -0.02340 -0.03789 0.02421 0.01861 -0.00877 41 4YY 0.02318 0.00522 -0.06658 -0.02645 0.01667 42 4ZZ -0.02709 0.05427 0.03688 -0.00004 -0.00781 43 4XY -0.02866 -0.01260 0.03633 0.01205 0.01127 44 4XZ -0.02589 -0.01194 -0.00302 0.00971 0.01884 45 4YZ -0.00493 -0.00137 0.02493 -0.01345 0.01351 46 4 C 1S 0.00425 -0.02740 0.01105 0.00277 0.00149 47 2S -0.03671 0.15833 -0.09054 -0.01900 -0.21365 48 2PX 0.44415 0.14818 -0.10368 0.52774 0.14527 49 2PY 0.27046 -0.00816 -0.08184 -0.16918 0.08268 50 2PZ 0.19328 -0.03827 -0.05182 -0.28752 -0.07726 51 3S 0.28351 0.53429 0.55456 -0.23711 0.68743 52 3PX -1.76137 -0.16857 0.19848 -1.46046 -0.23115 53 3PY -1.12616 -0.41342 0.23494 0.90736 -0.27184 54 3PZ -1.14752 0.00165 0.22263 1.25966 0.15606 55 4XX 0.01213 -0.05664 0.00740 -0.00070 -0.03150 56 4YY -0.02303 0.07263 0.00057 0.01260 -0.01317 57 4ZZ 0.01968 0.00385 0.00270 -0.01612 0.02270 58 4XY 0.00130 0.00800 -0.00341 0.01735 0.00914 59 4XZ 0.03409 0.05677 0.02082 -0.05660 0.00047 60 4YZ 0.00514 0.03141 0.00386 -0.00877 -0.02765 61 5 H 1S -0.04799 -0.26741 -0.07579 0.13762 -0.10307 62 2S -0.75547 -0.00775 0.29982 -0.96055 0.01196 63 6 H 1S -0.04161 -0.34967 0.07781 -0.18958 0.05094 64 2S 0.37842 0.12277 -0.04910 1.11237 -0.40866 65 7 H 1S 0.04836 -0.26708 0.07582 -0.13730 -0.10355 66 2S 0.75569 -0.00801 -0.29994 0.95962 0.01303 67 8 H 1S 0.04211 -0.34974 -0.07782 0.18856 0.05127 68 2S -0.37858 0.12317 0.04919 -1.11065 -0.41041 69 9 C 1S -0.00556 0.01306 0.00608 0.01816 -0.01109 70 2S 0.01073 -0.08939 -0.07045 -0.16367 0.50890 71 2PX 0.16013 0.04964 0.02520 0.00057 -0.05709 72 2PY -0.21292 -0.00314 -0.25654 -0.16920 0.25834 73 2PZ -0.22359 0.06568 0.29138 0.28216 -0.26236 74 3S -0.49622 0.22634 -0.51292 -0.15165 -1.11550 75 3PX -0.46916 -0.01284 -0.26975 -0.03945 0.20852 76 3PY 0.67141 0.03853 1.14432 0.74895 -0.63908 77 3PZ 0.70247 -0.10905 -1.05145 -0.96388 0.66084 78 4XX -0.00822 0.04417 -0.01358 -0.03286 0.03617 79 4YY -0.03557 -0.02123 -0.04282 -0.02819 0.02246 80 4ZZ 0.02526 0.01329 0.01393 0.03298 0.01202 81 4XY 0.00253 0.00440 -0.00558 -0.00747 0.06120 82 4XZ 0.00357 0.06528 0.00795 0.00125 -0.00486 83 4YZ -0.01164 -0.03939 -0.01748 -0.02241 0.06393 84 10 H 1S 0.08082 0.10591 0.17402 0.29640 -0.25880 85 2S 0.10166 -0.29681 -1.03366 -1.00981 1.13649 86 11 C 1S 0.00555 0.01309 -0.00608 -0.01815 -0.01110 87 2S -0.01051 -0.08952 0.07030 0.16393 0.50861 88 2PX -0.16007 0.04946 -0.02520 -0.00029 -0.05704 89 2PY -0.21273 0.00310 -0.25662 -0.16948 -0.25831 90 2PZ 0.22370 0.06631 -0.29128 -0.28240 -0.26188 91 3S 0.49609 0.22633 0.51322 0.15079 -1.11439 92 3PX 0.46892 -0.01256 0.26961 0.03917 0.20827 93 3PY 0.67089 -0.03889 1.14465 0.74981 0.63946 94 3PZ -0.70271 -0.11132 1.05097 0.96406 0.65944 95 4XX 0.00818 0.04416 0.01358 0.03294 0.03618 96 4YY 0.03562 -0.02120 0.04279 0.02816 0.02238 97 4ZZ -0.02531 0.01326 -0.01393 -0.03294 0.01205 98 4XY 0.00250 -0.00434 -0.00559 -0.00752 -0.06119 99 4XZ -0.00366 0.06527 -0.00796 -0.00123 -0.00481 100 4YZ -0.01169 0.03943 -0.01749 -0.02249 -0.06394 101 12 H 1S -0.08091 0.10605 -0.17402 -0.29659 -0.25870 102 2S -0.10141 -0.29819 1.03353 1.01057 1.13569 103 13 H 1S 0.12853 -0.00642 -0.09365 -0.03815 0.09093 104 2S -0.41136 0.07191 0.04057 0.16207 -0.22030 105 14 H 1S -0.12858 -0.00650 0.09358 0.03791 0.09048 106 2S 0.41191 0.07208 -0.04023 -0.16067 -0.21813 107 15 C 1S 0.01251 0.00743 -0.02294 0.00878 -0.01515 108 2S -0.12976 -0.05241 0.05663 -0.18434 0.32571 109 2PX 0.04689 -0.08924 -0.20721 0.12054 -0.21657 110 2PY -0.15761 -0.05243 -0.41100 -0.00779 -0.21237 111 2PZ -0.15106 -0.08429 -0.50870 0.14682 -0.32043 112 3S 0.51791 -0.45077 1.39778 0.44322 -0.68813 113 3PX -0.14568 0.06070 1.00426 -0.16132 0.50609 114 3PY 0.33180 0.38398 1.91176 -0.43819 0.43501 115 3PZ 0.87674 0.24555 1.78099 -0.55059 0.66386 116 4XX -0.01217 0.01698 -0.00078 -0.01955 0.00480 117 4YY 0.01567 -0.02269 0.07392 -0.00893 0.02087 118 4ZZ 0.00369 -0.00334 -0.02506 -0.00455 0.02019 119 4XY 0.00728 -0.01075 -0.02289 0.00061 -0.06038 120 4XZ 0.01641 0.01267 -0.02856 -0.00399 -0.02711 121 4YZ 0.01603 0.04154 -0.02387 0.00130 -0.04451 122 16 H 1S 0.02196 0.18740 -0.33063 0.12670 -0.30991 123 2S 0.20932 0.14451 1.68740 -0.54993 1.03025 124 17 C 1S -0.01252 0.00742 0.02295 -0.00875 -0.01514 125 2S 0.12979 -0.05238 -0.05669 0.18455 0.32596 126 2PX -0.04665 -0.08925 0.20730 -0.12018 -0.21584 127 2PY -0.15763 0.05207 -0.41070 -0.00800 0.21225 128 2PZ 0.15142 -0.08404 0.50912 -0.14644 -0.31981 129 3S -0.51786 -0.45090 -1.39798 -0.44453 -0.69112 130 3PX 0.14507 0.06114 -1.00466 0.16010 0.50209 131 3PY 0.33179 -0.38254 1.91053 -0.43789 -0.43569 132 3PZ -0.87784 0.24451 -1.78268 0.54997 0.66041 133 4XX 0.01216 0.01698 0.00078 0.01961 0.00475 134 4YY -0.01562 -0.02278 -0.07396 0.00896 0.02094 135 4ZZ -0.00373 -0.00327 0.02509 0.00446 0.02010 136 4XY 0.00720 0.01077 -0.02289 0.00052 0.06034 137 4XZ -0.01643 0.01267 0.02858 0.00405 -0.02720 138 4YZ 0.01606 -0.04151 -0.02383 0.00117 0.04448 139 18 H 1S -0.02209 0.18752 0.33077 -0.12609 -0.30961 140 2S -0.21003 0.14377 -1.68782 0.54877 1.02817 141 19 O 1S -0.00236 0.00788 0.00257 0.00555 0.01245 142 2S 0.06294 -0.25680 0.07326 0.04106 0.02682 143 2PX -0.06060 -0.11470 -0.02356 -0.03458 -0.04235 144 2PY -0.04022 0.16491 -0.01477 0.06054 0.12145 145 2PZ 0.06635 -0.17196 0.01514 0.05697 0.02550 146 3S -0.00314 0.07275 -0.34693 -0.21138 -0.26323 147 3PX -0.04212 0.21793 0.09154 0.12899 0.10909 148 3PY 0.00255 -0.33375 -0.07957 -0.14789 -0.35093 149 3PZ 0.01080 0.08141 -0.06611 -0.10986 -0.06758 150 4XX 0.02118 -0.09694 0.02555 -0.00556 0.02676 151 4YY 0.00196 -0.08524 0.00194 0.01509 -0.03010 152 4ZZ 0.02924 -0.06049 0.03116 0.02670 0.02919 153 4XY 0.00182 -0.04627 0.02084 0.02516 0.00425 154 4XZ 0.01736 -0.02512 0.00441 0.02154 0.01475 155 4YZ 0.00598 -0.01657 0.00430 0.00000 0.01257 156 20 O 1S 0.00236 0.00789 -0.00257 -0.00553 0.01245 157 2S -0.06258 -0.25685 -0.07321 -0.04136 0.02694 158 2PX 0.06082 -0.11455 0.02359 0.03444 -0.04235 159 2PY -0.04008 -0.16509 -0.01474 0.06031 -0.12133 160 2PZ -0.06612 -0.17203 -0.01508 -0.05718 0.02557 161 3S 0.00297 0.07241 0.34682 0.21153 -0.26363 162 3PX 0.04177 0.21803 -0.09149 -0.12884 0.10909 163 3PY 0.00211 0.33399 -0.07961 -0.14737 0.35076 164 3PZ -0.01080 0.08131 0.06608 0.10999 -0.06779 165 4XX -0.02108 -0.09700 -0.02556 0.00548 0.02679 166 4YY -0.00185 -0.08520 -0.00190 -0.01523 -0.03010 167 4ZZ -0.02912 -0.06051 -0.03116 -0.02674 0.02925 168 4XY 0.00176 0.04622 0.02083 0.02520 -0.00423 169 4XZ -0.01732 -0.02516 -0.00443 -0.02155 0.01476 170 4YZ 0.00591 0.01657 0.00429 -0.00001 -0.01255 171 21 C 1S 0.00003 -0.03050 0.00001 -0.00002 0.01445 172 2S 0.00040 -0.59679 0.00000 -0.00032 -0.09412 173 2PX -0.00033 0.17551 0.00006 -0.00009 -0.01063 174 2PY -0.01726 0.00004 0.01736 -0.05022 -0.00007 175 2PZ 0.00024 -0.18806 -0.00006 0.00005 -0.07993 176 3S -0.00092 1.37923 -0.00004 0.00083 0.36028 177 3PX 0.00074 -0.66894 -0.00013 0.00010 -0.14462 178 3PY 0.02804 -0.00014 -0.07678 0.08528 0.00007 179 3PZ -0.00060 0.38084 0.00017 -0.00024 -0.06958 180 4XX 0.00002 0.03391 0.00000 0.00001 0.00608 181 4YY 0.00002 -0.03070 -0.00001 0.00002 0.02724 182 4ZZ 0.00002 -0.08760 0.00001 -0.00007 -0.00015 183 4XY 0.00196 0.00000 -0.00514 0.02282 0.00001 184 4XZ -0.00002 0.00034 0.00001 -0.00003 -0.04135 185 4YZ -0.01320 -0.00002 0.00648 0.01570 0.00000 186 22 H 1S 0.00027 0.03556 0.00001 0.00003 0.07709 187 2S -0.00044 -0.04206 0.00012 -0.00042 -0.07119 188 23 H 1S 0.00011 -0.26653 0.00006 -0.00021 0.15189 189 2S 0.00060 -0.39422 -0.00012 0.00014 -0.15673 96 97 98 99 100 V V V V V Eigenvalues -- 0.88444 0.88520 0.88709 0.89806 0.91385 1 1 C 1S -0.00449 0.00099 -0.00613 -0.00794 0.01277 2 2S -0.25235 -0.11346 0.07322 0.11594 0.04807 3 2PX 0.16266 -0.01544 0.31249 -0.45770 -0.26023 4 2PY -0.05593 0.04097 0.17681 -0.02621 -0.05511 5 2PZ -0.20838 -0.24288 -0.06698 0.10690 -0.08734 6 3S 0.65560 0.53156 -0.30294 0.28202 -0.28302 7 3PX -0.12258 0.05430 -0.62312 0.85855 0.44128 8 3PY 0.10464 -0.60590 -0.91160 0.16096 -0.14818 9 3PZ 0.22673 0.89714 0.51447 -0.35060 0.06905 10 4XX -0.02785 -0.01913 -0.02331 0.00419 0.02411 11 4YY -0.04040 -0.00722 0.01673 0.03689 -0.02472 12 4ZZ 0.01934 0.02119 0.00681 -0.01725 0.01582 13 4XY -0.06981 0.01060 -0.01414 0.01026 0.01561 14 4XZ -0.01373 0.00990 -0.03612 0.07605 0.01082 15 4YZ 0.05833 0.04955 0.00010 0.00324 0.02987 16 2 C 1S 0.00184 0.02141 -0.02358 0.01638 0.00614 17 2S -0.16973 -0.37561 0.20987 -0.23070 -0.11126 18 2PX -0.05343 -0.12806 -0.11769 -0.05363 0.01984 19 2PY -0.20159 -0.62033 0.14108 -0.23588 -0.26357 20 2PZ -0.04165 -0.12015 -0.21402 0.06384 -0.02670 21 3S -0.05829 -0.00954 -1.22531 0.36689 0.31432 22 3PX 0.16722 0.88238 0.94940 -0.23008 0.03673 23 3PY 0.69005 1.87219 -0.13295 0.79156 0.44635 24 3PZ 0.04533 0.93656 1.13624 -0.41126 0.33606 25 4XX -0.01970 -0.06471 0.01686 -0.05981 -0.03331 26 4YY 0.00827 0.07717 -0.04741 0.01928 0.04418 27 4ZZ -0.02840 -0.06079 0.02147 0.01071 -0.02960 28 4XY -0.00771 -0.03112 -0.04845 0.01335 -0.00578 29 4XZ -0.02256 -0.02821 -0.00816 -0.03229 -0.00732 30 4YZ -0.03218 -0.05464 -0.02215 0.00044 -0.01771 31 3 C 1S 0.00227 -0.02135 0.02358 0.01639 0.00616 32 2S -0.17825 0.37167 -0.21022 -0.23068 -0.11127 33 2PX -0.05665 0.12700 0.11773 -0.05384 0.02004 34 2PY 0.21561 -0.61511 0.14182 0.23628 0.26379 35 2PZ -0.04562 0.11948 0.21372 0.06379 -0.02683 36 3S -0.06107 0.00747 1.22488 0.36640 0.31459 37 3PX 0.19143 -0.87850 -0.94924 -0.22996 0.03608 38 3PY -0.73351 1.85399 -0.13574 -0.79298 -0.44677 39 3PZ 0.07254 -0.93629 -1.13603 -0.41134 0.33585 40 4XX -0.02115 0.06421 -0.01691 -0.05986 -0.03334 41 4YY 0.00993 -0.07695 0.04743 0.01933 0.04424 42 4ZZ -0.02980 0.06011 -0.02154 0.01069 -0.02961 43 4XY 0.00857 -0.03086 -0.04841 -0.01338 0.00578 44 4XZ -0.02326 0.02774 0.00817 -0.03228 -0.00728 45 4YZ 0.03347 -0.05374 -0.02209 -0.00046 0.01767 46 4 C 1S -0.00449 -0.00108 0.00612 -0.00793 0.01276 47 2S -0.25477 0.10715 -0.07416 0.11587 0.04847 48 2PX 0.16402 0.01939 -0.31173 -0.45811 -0.26015 49 2PY 0.05416 0.04261 0.17703 0.02631 0.05488 50 2PZ -0.21473 0.23778 0.06622 0.10715 -0.08723 51 3S 0.66688 -0.51496 0.30558 0.28244 -0.28365 52 3PX -0.12573 -0.05719 0.62253 0.85945 0.44113 53 3PY -0.08612 -0.60908 -0.91233 -0.16161 0.14826 54 3PZ 0.25082 -0.89098 -0.51309 -0.35180 0.06845 55 4XX -0.02840 0.01843 0.02320 0.00426 0.02407 56 4YY -0.04050 0.00628 -0.01686 0.03686 -0.02474 57 4ZZ 0.01988 -0.02071 -0.00673 -0.01727 0.01593 58 4XY 0.06960 0.01227 -0.01390 -0.01026 -0.01559 59 4XZ -0.01368 -0.01027 0.03605 0.07608 0.01084 60 4YZ -0.05947 0.04806 -0.00007 -0.00326 -0.02984 61 5 H 1S -0.21760 -0.04859 -0.24332 0.08331 0.20440 62 2S 0.08805 -0.21219 0.70950 -0.71782 -0.26912 63 6 H 1S 0.31761 0.01953 0.13491 -0.28648 0.11519 64 2S -0.62983 -0.37669 -0.35757 0.78181 0.15312 65 7 H 1S -0.21951 0.04344 0.24251 0.08360 0.20403 66 2S 0.08690 0.21395 -0.70906 -0.71880 -0.26833 67 8 H 1S 0.31871 -0.01176 -0.13383 -0.28651 0.11504 68 2S -0.64133 0.36113 0.35502 0.78247 0.15336 69 9 C 1S 0.00226 -0.00501 0.00751 0.00499 0.00012 70 2S -0.38510 -0.08655 -0.25046 -0.04381 -0.02179 71 2PX -0.07978 0.03084 -0.00799 0.06989 0.09928 72 2PY -0.17570 -0.06813 -0.09121 -0.09686 -0.06920 73 2PZ 0.28391 -0.02002 0.37550 -0.00099 0.07433 74 3S 0.94561 0.41450 0.66256 0.07928 0.08815 75 3PX 0.03116 -0.06322 0.00017 -0.17659 -0.23628 76 3PY 0.45725 -0.17716 0.25448 0.22521 0.08112 77 3PZ -0.50664 0.11882 -1.04797 -0.11571 -0.15182 78 4XX -0.02970 -0.00487 -0.03134 -0.00713 -0.01459 79 4YY -0.01576 -0.00223 -0.01789 0.01743 0.00753 80 4ZZ -0.01383 0.00080 0.01031 -0.02253 0.00086 81 4XY -0.04670 -0.00657 -0.00212 -0.00819 -0.01543 82 4XZ 0.02043 0.00525 0.01023 -0.02420 0.03471 83 4YZ -0.06438 0.00423 -0.02111 0.02711 0.00867 84 10 H 1S 0.24843 0.01123 0.27891 -0.07532 -0.00263 85 2S -0.92045 0.03413 -0.96010 -0.06925 -0.14605 86 11 C 1S 0.00214 0.00504 -0.00752 0.00499 0.00011 87 2S -0.38749 0.07841 0.25006 -0.04376 -0.02163 88 2PX -0.07913 -0.03268 0.00763 0.06983 0.09931 89 2PY 0.17714 -0.06432 -0.09127 0.09679 0.06942 90 2PZ 0.28388 0.02639 -0.37506 -0.00113 0.07428 91 3S 0.95734 -0.39402 -0.66144 0.07939 0.08786 92 3PX 0.02977 0.06410 0.00027 -0.17649 -0.23618 93 3PY -0.45221 -0.18702 0.25459 -0.22483 -0.08160 94 3PZ -0.50518 -0.12974 1.04744 -0.11529 -0.15126 95 4XX -0.02985 0.00422 0.03131 -0.00713 -0.01458 96 4YY -0.01574 0.00194 0.01785 0.01743 0.00752 97 4ZZ -0.01390 -0.00113 -0.01032 -0.02250 0.00089 98 4XY 0.04684 -0.00561 -0.00206 0.00818 0.01544 99 4XZ 0.02051 -0.00479 -0.01018 -0.02419 0.03474 100 4YZ 0.06427 0.00562 -0.02102 -0.02715 -0.00864 101 12 H 1S 0.24875 -0.00588 -0.27858 -0.07539 -0.00245 102 2S -0.92027 -0.05393 0.95915 -0.06890 -0.14605 103 13 H 1S 0.13473 -0.39848 0.18806 0.23022 0.27835 104 2S -0.59631 1.59882 -0.50104 -0.77267 -0.58683 105 14 H 1S 0.12592 0.40187 -0.18760 0.23009 0.27814 106 2S -0.55995 -1.61309 0.49940 -0.77180 -0.58621 107 15 C 1S -0.01243 -0.00132 0.00701 -0.00839 -0.00500 108 2S -0.10204 0.10170 -0.11905 0.22247 -0.10226 109 2PX -0.22284 0.18308 0.33423 -0.08951 0.06194 110 2PY -0.10517 -0.11035 -0.16617 -0.19095 0.06343 111 2PZ -0.26006 0.19922 0.27835 -0.25476 -0.00505 112 3S 0.12200 -1.06259 0.04433 -0.90042 0.46141 113 3PX 0.60169 -1.29183 -1.38422 0.31160 0.05080 114 3PY 0.27100 0.62180 1.08521 0.73584 -0.14630 115 3PZ 0.65359 -1.22389 -1.13783 0.67325 0.08994 116 4XX -0.00051 -0.02073 -0.02337 0.04778 0.01914 117 4YY -0.02602 0.02106 0.01027 -0.00919 -0.01481 118 4ZZ 0.02286 -0.02051 -0.01907 -0.00777 -0.02185 119 4XY -0.03470 -0.00847 0.03015 -0.00217 0.02178 120 4XZ -0.02739 -0.03869 -0.00115 -0.00084 0.00503 121 4YZ -0.03854 -0.00434 0.02872 0.00365 -0.01500 122 16 H 1S -0.17075 0.01851 0.15751 0.01108 0.02028 123 2S 0.73040 -0.46289 -0.73482 0.78926 -0.07369 124 17 C 1S -0.01246 0.00100 -0.00705 -0.00839 -0.00500 125 2S -0.09939 -0.10348 0.11900 0.22240 -0.10256 126 2PX -0.21772 -0.18858 -0.33499 -0.08951 0.06205 127 2PY 0.10790 -0.10764 -0.16595 0.19088 -0.06355 128 2PZ -0.25481 -0.20585 -0.27926 -0.25476 -0.00492 129 3S 0.09501 1.06407 -0.04471 -0.90046 0.46197 130 3PX 0.56729 1.30638 1.38602 0.31168 0.05054 131 3PY -0.28828 0.61552 1.08504 -0.73537 0.14726 132 3PZ 0.62223 1.23983 1.13932 0.67333 0.08963 133 4XX -0.00102 0.02074 0.02335 0.04774 0.01913 134 4YY -0.02543 -0.02163 -0.01028 -0.00918 -0.01482 135 4ZZ 0.02229 0.02107 0.01913 -0.00777 -0.02187 136 4XY 0.03478 -0.00753 0.03030 0.00218 -0.02176 137 4XZ -0.02832 0.03799 0.00102 -0.00087 0.00505 138 4YZ 0.03859 -0.00329 0.02888 -0.00365 0.01500 139 18 H 1S -0.17007 -0.02314 -0.15827 0.01115 0.02038 140 2S 0.71808 0.48183 0.73757 0.78913 -0.07432 141 19 O 1S -0.00682 -0.00101 0.00074 -0.00210 -0.00073 142 2S 0.00106 0.05291 0.03032 0.01563 -0.14980 143 2PX 0.03410 0.01072 -0.04324 0.03432 0.00866 144 2PY -0.08532 -0.05144 0.00100 -0.07894 0.21780 145 2PZ -0.00073 -0.01233 0.08002 0.00876 0.02318 146 3S 0.09157 -0.03776 -0.20317 0.10003 0.12752 147 3PX 0.00590 -0.02932 0.07828 -0.10973 -0.15093 148 3PY 0.23035 0.09188 -0.01142 0.19065 -0.31818 149 3PZ 0.02317 0.02431 -0.18147 0.02389 -0.09436 150 4XX -0.01650 0.00959 0.01004 0.01981 -0.04626 151 4YY 0.04385 0.01066 -0.00328 -0.01383 -0.03789 152 4ZZ -0.02379 0.02910 0.01245 0.02528 -0.07806 153 4XY -0.00015 -0.00689 0.01240 0.01128 -0.02718 154 4XZ -0.01935 0.00909 0.00564 0.01334 -0.01234 155 4YZ -0.01470 0.00492 0.00057 0.02857 -0.02712 156 20 O 1S -0.00685 0.00087 -0.00074 -0.00210 -0.00073 157 2S 0.00233 -0.05282 -0.03024 0.01557 -0.14971 158 2PX 0.03423 -0.00994 0.04331 0.03445 0.00860 159 2PY 0.08659 -0.04972 0.00104 0.07896 -0.21772 160 2PZ -0.00094 0.01239 -0.07991 0.00859 0.02347 161 3S 0.09027 0.03949 0.20291 0.10022 0.12747 162 3PX 0.00540 0.02947 -0.07815 -0.10980 -0.15108 163 3PY -0.23262 0.08710 -0.01144 -0.19073 0.31800 164 3PZ 0.02354 -0.02389 0.18133 0.02415 -0.09476 165 4XX -0.01622 -0.00991 -0.01006 0.01977 -0.04623 166 4YY 0.04410 -0.00970 0.00341 -0.01386 -0.03788 167 4ZZ -0.02314 -0.02958 -0.01248 0.02531 -0.07805 168 4XY 0.00030 -0.00690 0.01240 -0.01127 0.02717 169 4XZ -0.01916 -0.00948 -0.00569 0.01335 -0.01235 170 4YZ 0.01456 0.00520 0.00061 -0.02856 0.02710 171 21 C 1S -0.00137 0.00000 0.00002 -0.01681 0.00577 172 2S 0.11498 0.00138 -0.00007 0.34457 -0.95898 173 2PX 0.15855 0.00172 0.00019 -0.02493 -0.45032 174 2PY -0.00027 0.01360 0.05814 0.00008 -0.00017 175 2PZ -0.09571 -0.00106 -0.00029 0.31330 -0.25013 176 3S -0.37855 -0.00429 0.00011 -0.90232 2.60480 177 3PX -0.29844 -0.00342 -0.00054 0.21142 0.67177 178 3PY 0.00030 0.00341 -0.18112 -0.00020 0.00033 179 3PZ 0.50244 0.00544 0.00084 -0.63939 0.15562 180 4XX 0.00012 0.00002 0.00001 0.01001 -0.01698 181 4YY -0.02867 -0.00028 -0.00005 0.05319 -0.06142 182 4ZZ 0.02664 0.00028 0.00006 -0.06108 0.01456 183 4XY 0.00003 0.00197 -0.01272 -0.00003 0.00002 184 4XZ 0.04071 0.00044 0.00004 0.00323 -0.00553 185 4YZ 0.00022 -0.01887 0.01639 0.00000 0.00001 186 22 H 1S -0.05168 -0.00047 0.00009 -0.12117 0.34704 187 2S 0.41078 0.00455 0.00041 0.03836 -1.26433 188 23 H 1S -0.00461 -0.00007 0.00025 -0.39981 0.39550 189 2S -0.32226 -0.00343 -0.00081 1.09901 -0.93585 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94030 0.95123 1.00794 1.01439 1 1 C 1S 0.02675 -0.02135 0.01200 0.00232 0.00031 2 2S -0.58001 -0.17088 -0.32956 0.23093 0.47194 3 2PX 0.06477 0.12033 -0.18177 0.07869 0.05691 4 2PY -0.27480 -0.03042 0.00183 0.01383 0.05820 5 2PZ -0.22356 -0.13477 -0.13710 0.08982 0.24384 6 3S 1.42097 0.73607 0.29152 -0.85008 -1.37974 7 3PX -0.13464 -0.30702 0.09423 -0.66637 -0.11509 8 3PY 1.15204 0.16405 -0.81318 0.22165 -0.14998 9 3PZ -0.07741 0.05149 0.72023 -0.15226 -0.08940 10 4XX 0.00368 -0.03291 0.06408 0.02527 -0.07381 11 4YY -0.04816 0.00039 -0.01239 0.00862 0.07133 12 4ZZ -0.00409 -0.01698 -0.09214 -0.00725 0.07068 13 4XY -0.00643 -0.05405 0.03009 0.02352 0.03535 14 4XZ -0.06431 -0.00473 0.02233 0.07107 0.00552 15 4YZ 0.01590 -0.01515 0.00656 -0.00041 0.03389 16 2 C 1S 0.00660 -0.00250 -0.01120 0.00772 0.00073 17 2S 0.19092 -0.44904 0.08893 0.43191 -0.03796 18 2PX 0.19667 0.04247 -0.30461 0.04068 -0.10244 19 2PY 0.04354 -0.38640 0.15156 0.08621 -0.05151 20 2PZ 0.10024 0.01514 -0.18364 -0.09767 -0.04421 21 3S -0.44952 1.18104 -1.32892 -2.11486 -0.29667 22 3PX -0.90114 -0.28424 1.62818 0.82997 0.60229 23 3PY -0.21368 0.81423 -0.13357 -0.22191 -0.44510 24 3PZ -0.83527 -0.55166 1.55444 0.50049 0.59765 25 4XX 0.03639 -0.04934 0.00147 -0.04639 -0.04196 26 4YY 0.04183 0.00234 -0.02678 0.08319 0.09373 27 4ZZ -0.04565 -0.02308 0.00242 -0.00302 -0.06579 28 4XY -0.00977 0.02775 0.01679 0.05922 -0.03016 29 4XZ 0.02710 -0.01989 -0.07271 -0.00974 0.02953 30 4YZ 0.01714 0.00136 -0.01103 -0.04281 -0.04325 31 3 C 1S -0.00660 -0.00252 0.01118 -0.00772 0.00067 32 2S -0.19167 -0.44844 -0.08979 -0.43164 -0.03955 33 2PX -0.19667 0.04213 0.30471 -0.04060 -0.10204 34 2PY 0.04412 0.38594 0.15231 0.08634 0.05179 35 2PZ -0.10018 0.01473 0.18353 0.09762 -0.04422 36 3S 0.45138 1.17774 1.33119 2.11476 -0.28951 37 3PX 0.90087 -0.28261 -1.62909 -0.83031 0.59938 38 3PY -0.21477 -0.81366 -0.13603 -0.22336 0.44536 39 3PZ 0.83412 -0.54989 -1.55547 -0.50032 0.59625 40 4XX -0.03648 -0.04926 -0.00156 0.04648 -0.04187 41 4YY -0.04183 0.00232 0.02676 -0.08339 0.09359 42 4ZZ 0.04563 -0.02313 -0.00244 0.00317 -0.06592 43 4XY -0.00984 -0.02778 0.01678 0.05918 0.03026 44 4XZ -0.02712 -0.01995 0.07265 0.00964 0.02953 45 4YZ 0.01718 -0.00141 -0.01104 -0.04281 0.04304 46 4 C 1S -0.02680 -0.02128 -0.01205 -0.00229 0.00029 47 2S 0.57972 -0.17250 0.32919 -0.23178 0.47105 48 2PX -0.06438 0.12031 0.18208 -0.07896 0.05708 49 2PY -0.27474 0.03088 0.00204 0.01406 -0.05785 50 2PZ 0.22356 -0.13547 0.13677 -0.09047 0.24341 51 3S -1.41970 0.73896 -0.28956 0.85242 -1.37704 52 3PX 0.13349 -0.30770 -0.09458 0.66674 -0.11371 53 3PY 1.15200 -0.16471 -0.81425 0.22168 0.15004 54 3PZ 0.07660 0.05278 -0.71948 0.15278 -0.08815 55 4XX -0.00369 -0.03282 -0.06420 -0.02512 -0.07389 56 4YY 0.04817 0.00033 0.01243 -0.00876 0.07124 57 4ZZ 0.00400 -0.01718 0.09211 0.00714 0.07070 58 4XY -0.00629 0.05399 0.03013 0.02344 -0.03534 59 4XZ 0.06431 -0.00485 -0.02229 -0.07107 0.00538 60 4YZ 0.01595 0.01510 0.00662 -0.00038 -0.03392 61 5 H 1S 0.22154 -0.23309 0.43713 0.12849 -0.24139 62 2S -0.50197 0.26491 -0.59435 0.23849 0.60260 63 6 H 1S 0.50819 -0.05385 0.05861 -0.23773 -0.19813 64 2S -1.05482 -0.35749 -0.10124 0.24269 0.44865 65 7 H 1S -0.22196 -0.23194 -0.43761 -0.12753 -0.24181 66 2S 0.50268 0.26345 0.59444 -0.24052 0.60178 67 8 H 1S -0.50840 -0.05276 -0.05885 0.23819 -0.19735 68 2S 1.05433 -0.35981 0.10051 -0.24364 0.44699 69 9 C 1S -0.00269 -0.01083 0.00757 0.01581 0.00964 70 2S 0.10743 0.13811 -0.13143 0.81370 0.22087 71 2PX 0.06096 -0.16645 -0.02486 -0.07800 -0.09863 72 2PY -0.19470 0.15636 0.10366 -0.03340 -0.02801 73 2PZ -0.04531 -0.26783 0.05753 -0.15583 -0.01264 74 3S -0.21067 -0.52837 0.06311 -2.52084 -0.44916 75 3PX 0.08619 0.23869 -0.23099 0.17121 0.29518 76 3PY 0.48037 -0.37864 -0.16791 0.52591 -0.13507 77 3PZ 0.86815 0.52148 -0.70170 0.65566 0.06672 78 4XX -0.00884 0.02853 -0.01584 0.03442 -0.02803 79 4YY -0.01795 0.00035 0.00434 0.01004 0.03110 80 4ZZ 0.04429 -0.01221 -0.01950 0.05308 0.02137 81 4XY -0.00088 -0.05106 0.00006 -0.00128 0.05773 82 4XZ 0.05258 -0.01033 -0.03499 0.04568 -0.03833 83 4YZ -0.02775 0.04387 0.02383 -0.00555 -0.03676 84 10 H 1S 0.27710 -0.18576 -0.14113 0.02177 0.14047 85 2S 0.01153 0.70170 -0.15872 0.71315 0.12675 86 11 C 1S 0.00268 -0.01082 -0.00759 -0.01583 0.00957 87 2S -0.10721 0.13791 0.13158 -0.81428 0.21986 88 2PX -0.06110 -0.16643 0.02439 0.07832 -0.09914 89 2PY -0.19496 -0.15649 0.10334 -0.03337 0.02853 90 2PZ 0.04492 -0.26757 -0.05818 0.15585 -0.01249 91 3S 0.20988 -0.52825 -0.06408 2.52193 -0.44959 92 3PX -0.08597 0.23841 0.23167 -0.17214 0.29577 93 3PY 0.48061 0.37849 -0.16687 0.52541 0.13168 94 3PZ -0.86741 0.52075 0.70279 -0.65589 0.06439 95 4XX 0.00889 0.02846 0.01588 -0.03439 -0.02808 96 4YY 0.01792 0.00033 -0.00433 -0.01013 0.03102 97 4ZZ -0.04426 -0.01216 0.01947 -0.05308 0.02114 98 4XY -0.00086 0.05105 0.00022 -0.00125 -0.05779 99 4XZ -0.05261 -0.01034 0.03496 -0.04559 -0.03866 100 4YZ -0.02787 -0.04388 0.02376 -0.00559 0.03674 101 12 H 1S -0.27743 -0.18561 0.14078 -0.02194 0.13995 102 2S -0.01033 0.70108 0.16006 -0.71352 0.12487 103 13 H 1S -0.02871 0.19339 0.14258 -0.13065 0.39249 104 2S -0.14908 -0.96717 -0.38255 -0.15608 -0.14136 105 14 H 1S 0.02896 0.19378 -0.14236 0.13003 0.39276 106 2S 0.14734 -0.96856 0.38101 0.15626 -0.14050 107 15 C 1S 0.00093 0.00626 -0.00336 -0.01325 -0.01532 108 2S -0.33664 -0.25517 0.25444 -0.46564 -0.49442 109 2PX 0.00611 0.10582 0.04307 0.12745 -0.10285 110 2PY 0.06943 0.08069 -0.27269 -0.27579 0.19401 111 2PZ 0.04221 0.18660 0.06767 0.14928 0.07555 112 3S 1.22526 0.00941 -0.85579 1.85037 1.67094 113 3PX 0.12534 -0.23128 -0.91494 -1.13509 0.08599 114 3PY -0.46787 0.26254 2.07332 2.34399 -0.98323 115 3PZ 0.05968 -0.30496 -0.84572 -1.23894 -0.25034 116 4XX -0.00623 -0.01928 -0.00078 -0.02104 -0.01983 117 4YY -0.01673 -0.04806 0.03741 0.02623 -0.02321 118 4ZZ -0.02340 0.03335 -0.01373 -0.06150 -0.02409 119 4XY -0.01122 0.02313 0.01311 -0.00551 0.00860 120 4XZ 0.00248 0.03609 -0.03189 -0.06787 -0.02819 121 4YZ -0.00729 0.08451 0.01248 -0.03106 -0.05312 122 16 H 1S 0.03581 0.32959 -0.13390 -0.22510 -0.25409 123 2S -0.32582 -0.57768 0.29761 -0.22888 -0.46384 124 17 C 1S -0.00092 0.00625 0.00337 0.01327 -0.01530 125 2S 0.33635 -0.25511 -0.25496 0.46633 -0.49415 126 2PX -0.00588 0.10588 -0.04294 -0.12713 -0.10296 127 2PY 0.06932 -0.08018 -0.27284 -0.27571 -0.19455 128 2PZ -0.04198 0.18679 -0.06716 -0.14916 0.07541 129 3S -1.22554 0.00960 0.85544 -1.85176 1.67023 130 3PX -0.12572 -0.23229 0.91434 1.13486 0.08799 131 3PY -0.46861 -0.26566 2.07325 2.34389 0.98813 132 3PZ -0.05971 -0.30589 0.84380 1.23797 -0.24812 133 4XX 0.00621 -0.01929 0.00073 0.02105 -0.01976 134 4YY 0.01664 -0.04812 -0.03749 -0.02623 -0.02321 135 4ZZ 0.02347 0.03340 0.01380 0.06156 -0.02412 136 4XY -0.01125 -0.02311 0.01311 -0.00542 -0.00861 137 4XZ -0.00240 0.03607 0.03193 0.06792 -0.02805 138 4YZ -0.00744 -0.08447 0.01235 -0.03102 0.05309 139 18 H 1S -0.03520 0.32944 0.13454 0.22553 -0.25376 140 2S 0.32500 -0.57743 -0.29860 0.22943 -0.46389 141 19 O 1S -0.00954 -0.00332 0.00861 -0.00799 -0.00260 142 2S -0.01617 0.02265 -0.14143 -0.09482 0.01639 143 2PX 0.13683 0.00503 0.10109 -0.01840 0.06809 144 2PY -0.01940 -0.14685 0.11209 -0.05892 0.12738 145 2PZ -0.04496 0.05108 -0.21542 0.06379 -0.01981 146 3S 0.33803 -0.02758 0.04997 0.15630 0.12971 147 3PX -0.38644 0.03462 0.11454 0.00590 -0.11119 148 3PY 0.05718 0.16101 -0.18410 0.08419 -0.12061 149 3PZ -0.00657 -0.08112 0.32899 -0.00443 0.05006 150 4XX -0.01963 0.00606 -0.07366 -0.04066 0.00264 151 4YY -0.03568 0.02171 -0.00343 -0.06420 -0.00318 152 4ZZ 0.03846 0.00235 -0.02749 0.00570 0.00239 153 4XY 0.01737 0.00597 -0.00552 0.01213 0.04042 154 4XZ 0.00826 -0.02934 -0.01720 -0.04140 0.00379 155 4YZ 0.00036 -0.02008 -0.00115 0.02120 0.01873 156 20 O 1S 0.00954 -0.00331 -0.00862 0.00800 -0.00260 157 2S 0.01618 0.02234 0.14144 0.09475 0.01509 158 2PX -0.13690 0.00544 -0.10101 0.01815 0.06700 159 2PY -0.01919 0.14668 0.11262 -0.05882 -0.12864 160 2PZ 0.04499 0.05050 0.21532 -0.06359 -0.01959 161 3S -0.33804 -0.02704 -0.04977 -0.15663 0.13281 162 3PX 0.38662 0.03428 -0.11442 -0.00546 -0.10920 163 3PY 0.05699 -0.16075 -0.18492 0.08424 0.12288 164 3PZ 0.00656 -0.08044 -0.32887 0.00405 0.04987 165 4XX 0.01964 0.00591 0.07368 0.04062 0.00237 166 4YY 0.03568 0.02166 0.00346 0.06421 -0.00339 167 4ZZ -0.03844 0.00233 0.02750 -0.00572 0.00166 168 4XY 0.01736 -0.00601 -0.00552 0.01227 -0.04036 169 4XZ -0.00831 -0.02936 0.01713 0.04141 0.00384 170 4YZ 0.00035 0.02008 -0.00113 0.02115 -0.01863 171 21 C 1S 0.00000 0.00221 -0.00001 -0.00003 0.03072 172 2S -0.00006 -0.06408 0.00035 -0.00042 0.54743 173 2PX 0.00011 0.13795 0.00045 0.00003 0.00653 174 2PY 0.01824 0.00012 -0.11485 0.01172 0.00044 175 2PZ 0.00000 0.00183 0.00019 0.00005 -0.00337 176 3S -0.00010 -0.06978 -0.00137 0.00085 -1.11884 177 3PX 0.00017 0.08406 -0.00031 -0.00032 0.03325 178 3PY -0.12160 -0.00025 0.44932 0.05117 -0.00129 179 3PZ 0.00026 0.31988 0.00009 -0.00009 -0.07544 180 4XX -0.00002 -0.01130 0.00000 0.00005 -0.00459 181 4YY -0.00004 -0.05705 -0.00002 -0.00002 0.05956 182 4ZZ 0.00004 0.04847 0.00002 -0.00011 0.04990 183 4XY 0.04031 -0.00006 0.04887 0.01249 0.00004 184 4XZ -0.00001 0.02221 0.00003 0.00002 -0.00603 185 4YZ -0.02863 0.00005 -0.01797 -0.01846 -0.00021 186 22 H 1S -0.00018 -0.15619 -0.00040 0.00005 0.00058 187 2S 0.00010 0.14008 0.00077 -0.00022 0.32625 188 23 H 1S 0.00008 0.09064 -0.00025 -0.00032 0.13873 189 2S -0.00035 -0.37480 0.00027 0.00035 0.11020 106 107 108 109 110 V V V V V Eigenvalues -- 1.02296 1.02723 1.09207 1.09919 1.11414 1 1 C 1S 0.00742 0.00469 -0.01167 0.00040 -0.01171 2 2S 0.10506 -0.35529 0.24813 -0.10927 -0.32109 3 2PX -0.06241 -0.01809 0.07778 0.16492 -0.13862 4 2PY 0.06540 -0.23727 0.11584 -0.08609 -0.02991 5 2PZ 0.05848 -0.26275 0.10656 -0.06422 -0.03513 6 3S -0.35459 0.97403 -0.33752 0.07122 0.77737 7 3PX -0.04621 0.02502 -0.45720 -0.24396 0.42543 8 3PY -0.19487 0.39278 -0.34380 0.18711 0.19212 9 3PZ -0.15405 0.59271 -0.32370 0.51680 0.12863 10 4XX 0.01661 0.01518 -0.02895 -0.01054 -0.01840 11 4YY 0.00416 -0.03535 0.02045 -0.00057 -0.04192 12 4ZZ 0.00472 -0.02502 0.03150 -0.00568 0.00570 13 4XY 0.01154 0.11392 -0.01249 0.09022 0.03022 14 4XZ 0.01819 0.01730 -0.02202 -0.02391 0.05806 15 4YZ -0.00543 0.01918 -0.02021 0.04157 0.05645 16 2 C 1S 0.01109 0.00054 0.01216 -0.02074 -0.01137 17 2S 0.20540 0.22200 -0.11691 -0.82675 0.05662 18 2PX -0.13552 -0.11969 -0.05080 0.03388 -0.00563 19 2PY 0.06629 -0.10428 -0.05034 -0.03947 0.11194 20 2PZ 0.01946 -0.06898 0.05421 0.10217 -0.05809 21 3S -0.96898 -1.03340 0.34260 2.75216 -0.53160 22 3PX 0.49425 0.72892 -0.15995 -0.40512 0.17679 23 3PY -0.01461 0.02799 0.36899 -0.61415 -0.13573 24 3PZ 0.25839 0.58458 -0.38299 -0.35697 0.15995 25 4XX -0.00475 -0.01550 0.03846 0.02455 -0.01696 26 4YY 0.01046 0.04117 -0.02372 -0.02320 0.02732 27 4ZZ 0.02269 -0.01531 -0.00576 -0.09209 -0.01676 28 4XY -0.00816 0.00149 0.00937 -0.02555 0.03094 29 4XZ -0.01038 -0.01611 0.02318 0.01913 -0.03538 30 4YZ -0.00520 -0.00434 -0.00480 0.02563 -0.05509 31 3 C 1S -0.01109 0.00050 -0.01210 -0.02076 -0.01140 32 2S -0.20639 0.22126 0.11889 -0.82669 0.05750 33 2PX 0.13645 -0.11920 0.05074 0.03402 -0.00562 34 2PY 0.06568 0.10450 -0.05021 0.03920 -0.11151 35 2PZ -0.01905 -0.06921 -0.05430 0.10211 -0.05835 36 3S 0.97530 -1.03055 -0.34856 2.75122 -0.53178 37 3PX -0.49977 0.72782 0.16060 -0.40495 0.17694 38 3PY -0.01624 -0.02740 0.36706 0.61560 0.13505 39 3PZ -0.26299 0.58438 0.38310 -0.35673 0.16172 40 4XX 0.00495 -0.01553 -0.03851 0.02448 -0.01706 41 4YY -0.01098 0.04120 0.02369 -0.02314 0.02744 42 4ZZ -0.02238 -0.01542 0.00606 -0.09208 -0.01675 43 4XY -0.00822 -0.00160 0.00932 0.02557 -0.03087 44 4XZ 0.01036 -0.01610 -0.02320 0.01900 -0.03524 45 4YZ -0.00540 0.00431 -0.00488 -0.02567 0.05500 46 4 C 1S -0.00743 0.00465 0.01168 0.00041 -0.01163 47 2S -0.10485 -0.35534 -0.24800 -0.11008 -0.32066 48 2PX 0.06225 -0.01793 -0.07816 0.16467 -0.13902 49 2PY 0.06450 0.23737 0.11568 0.08639 0.02999 50 2PZ -0.05819 -0.26301 -0.10669 -0.06461 -0.03505 51 3S 0.35452 0.97422 0.33813 0.07250 0.77536 52 3PX 0.04668 0.02537 0.45756 -0.24262 0.42751 53 3PY -0.19348 -0.39344 -0.34316 -0.18843 -0.19144 54 3PZ 0.15192 0.59394 0.32275 0.51836 0.12797 55 4XX -0.01643 0.01520 0.02908 -0.01043 -0.01832 56 4YY -0.00421 -0.03544 -0.02048 -0.00073 -0.04199 57 4ZZ -0.00482 -0.02503 -0.03155 -0.00572 0.00579 58 4XY 0.01216 -0.11386 -0.01228 -0.09029 -0.03021 59 4XZ -0.01828 0.01734 0.02202 -0.02376 0.05802 60 4YZ -0.00523 -0.01918 -0.02001 -0.04165 -0.05637 61 5 H 1S 0.06979 0.43262 -0.29343 0.14128 0.09219 62 2S 0.09560 -1.12710 0.88192 -0.22787 -0.75424 63 6 H 1S -0.06502 0.07310 -0.17684 -0.05074 -0.00873 64 2S 0.28596 -0.46886 0.23032 -0.37991 -0.01468 65 7 H 1S -0.07087 0.43231 0.29351 0.14194 0.09271 66 2S -0.09270 -1.12771 -0.88179 -0.23052 -0.75509 67 8 H 1S 0.06529 0.07302 0.17702 -0.05055 -0.00790 68 2S -0.28524 -0.46972 -0.22985 -0.38075 -0.01395 69 9 C 1S 0.01054 -0.00074 0.00462 0.00904 0.01456 70 2S -0.10648 0.04379 -0.08643 -0.21085 0.32843 71 2PX 0.18638 -0.06316 0.06181 0.13917 -0.16804 72 2PY 0.18755 0.06863 -0.01282 0.00788 -0.05662 73 2PZ 0.04746 -0.09581 -0.13378 0.01307 0.05930 74 3S 1.28441 -0.24021 0.37665 0.44924 -0.04402 75 3PX -0.36712 0.03933 0.16470 0.21854 0.43649 76 3PY -1.23224 -0.18784 -0.21582 -0.03832 0.33608 77 3PZ 0.10717 0.17251 1.10042 0.12021 -0.13144 78 4XX 0.01133 0.00969 -0.04109 0.05133 -0.02855 79 4YY 0.01924 -0.00771 0.00395 -0.05468 0.04725 80 4ZZ 0.02233 0.00415 0.05023 0.04405 0.02870 81 4XY -0.00703 0.01584 -0.01314 -0.01727 0.01434 82 4XZ 0.07239 0.01526 0.01465 -0.01269 0.00875 83 4YZ -0.00003 -0.04931 -0.00228 0.05339 0.08906 84 10 H 1S 0.07727 -0.00116 0.24491 0.08706 -0.02588 85 2S 0.14355 0.16903 0.29779 -0.04592 -0.02324 86 11 C 1S -0.01057 -0.00076 -0.00467 0.00903 0.01453 87 2S 0.10539 0.04494 0.08618 -0.21098 0.32928 88 2PX -0.18578 -0.06398 -0.06183 0.13914 -0.16836 89 2PY 0.18769 -0.06772 -0.01293 -0.00794 0.05681 90 2PZ -0.04710 -0.09614 0.13358 0.01329 0.05964 91 3S -1.28165 -0.24883 -0.37735 0.44954 -0.04788 92 3PX 0.36613 0.04068 -0.16601 0.21844 0.43508 93 3PY -1.23346 0.18130 -0.21578 0.03837 -0.33812 94 3PZ -0.10763 0.17234 -1.10035 0.11836 -0.13445 95 4XX -0.01127 0.00966 0.04100 0.05143 -0.02852 96 4YY -0.01934 -0.00777 -0.00394 -0.05472 0.04717 97 4ZZ -0.02242 0.00406 -0.05035 0.04397 0.02864 98 4XY -0.00676 -0.01585 -0.01310 0.01726 -0.01439 99 4XZ -0.07232 0.01496 -0.01460 -0.01272 0.00874 100 4YZ -0.00038 0.04932 -0.00204 -0.05334 -0.08909 101 12 H 1S -0.07775 -0.00150 -0.24515 0.08666 -0.02662 102 2S -0.14473 0.16877 -0.29768 -0.04645 -0.02409 103 13 H 1S -0.03757 0.12762 0.05106 0.10798 -0.09529 104 2S -0.20886 0.00605 0.25298 -0.29593 0.19273 105 14 H 1S 0.03568 0.12759 -0.05136 0.10767 -0.09516 106 2S 0.20920 0.00705 -0.25265 -0.29685 0.19294 107 15 C 1S 0.00457 -0.01305 -0.00843 0.01557 -0.01727 108 2S 0.29920 -0.43603 -0.29780 0.56383 -0.48793 109 2PX -0.02332 0.00564 -0.01862 0.08136 -0.10459 110 2PY -0.00066 0.15843 -0.03457 0.01726 -0.00853 111 2PZ 0.01058 0.05161 -0.01725 0.12155 0.00931 112 3S -1.20205 1.77666 0.82457 -1.77965 0.98484 113 3PX -0.09829 0.20141 0.10686 -0.69596 0.27253 114 3PY 0.22077 -0.73906 -0.17747 0.14267 -0.16480 115 3PZ -0.23081 0.11127 0.03152 -0.70149 0.04843 116 4XX -0.00143 0.00945 0.00595 -0.00595 -0.04623 117 4YY 0.00572 -0.04089 -0.00475 0.09244 -0.05718 118 4ZZ 0.02823 -0.03209 -0.03394 -0.01838 0.05673 119 4XY 0.00588 -0.01960 -0.00357 0.08275 -0.01817 120 4XZ 0.00398 -0.00929 -0.01782 0.01961 -0.02810 121 4YZ 0.01072 -0.04159 -0.00545 -0.01705 0.01907 122 16 H 1S 0.03527 -0.04314 -0.08708 -0.10266 -0.02547 123 2S 0.14923 -0.34956 -0.09948 -0.10683 -0.16536 124 17 C 1S -0.00446 -0.01308 0.00843 0.01559 -0.01725 125 2S -0.29534 -0.43779 0.29734 0.56449 -0.48721 126 2PX 0.02364 0.00591 0.01868 0.08140 -0.10457 127 2PY 0.00075 -0.15812 -0.03449 -0.01727 0.00856 128 2PZ -0.01106 0.05187 0.01700 0.12165 0.00924 129 3S 1.18776 1.78383 -0.82205 -1.78074 0.98153 130 3PX 0.09699 0.20047 -0.10559 -0.69646 0.27325 131 3PY 0.21407 0.73758 -0.17771 -0.14389 0.16477 132 3PZ 0.23098 0.11041 -0.02965 -0.70206 0.04999 133 4XX 0.00150 0.00943 -0.00584 -0.00591 -0.04633 134 4YY -0.00543 -0.04084 0.00461 0.09246 -0.05718 135 4ZZ -0.02805 -0.03232 0.03389 -0.01837 0.05693 136 4XY 0.00581 0.01964 -0.00336 -0.08273 0.01808 137 4XZ -0.00384 -0.00938 0.01783 0.01972 -0.02809 138 4YZ 0.01033 0.04167 -0.00546 0.01698 -0.01909 139 18 H 1S -0.03420 -0.04352 0.08752 -0.10269 -0.02462 140 2S -0.14594 -0.35053 0.10007 -0.10677 -0.16457 141 19 O 1S 0.00630 -0.00080 0.00158 0.00674 0.01301 142 2S 0.46017 -0.12814 -0.00537 0.07671 0.21750 143 2PX 0.26736 -0.05481 0.34321 -0.03132 0.07849 144 2PY -0.37396 0.06595 0.25215 0.11482 -0.13219 145 2PZ -0.03923 0.06645 -0.26288 -0.31492 -0.41593 146 3S -1.13319 0.11439 0.18515 -0.24538 -0.75770 147 3PX -0.45564 0.15819 -0.71590 0.24740 -0.11959 148 3PY 0.66014 -0.20914 -0.38827 -0.20320 0.16324 149 3PZ 0.00468 -0.18382 0.30267 0.61984 0.73003 150 4XX 0.12959 -0.07343 -0.09958 0.01246 0.14769 151 4YY 0.09200 -0.03542 0.04622 0.03110 -0.03203 152 4ZZ 0.21131 -0.01637 0.04738 0.00736 0.08803 153 4XY 0.01522 -0.05136 -0.01399 0.00632 0.04816 154 4XZ 0.00421 -0.00413 0.06620 0.02082 0.00934 155 4YZ 0.01369 0.04622 -0.00119 -0.01452 -0.02437 156 20 O 1S -0.00629 -0.00083 -0.00161 0.00674 0.01301 157 2S -0.45967 -0.13043 0.00482 0.07677 0.21721 158 2PX -0.26724 -0.05580 -0.34317 -0.03198 0.07797 159 2PY -0.37327 -0.06771 0.25218 -0.11441 0.13233 160 2PZ 0.03916 0.06637 0.26403 -0.31423 -0.41609 161 3S 1.13222 0.11975 -0.18366 -0.24562 -0.75808 162 3PX 0.45518 0.16005 0.71541 0.24863 -0.11796 163 3PY 0.65891 0.21229 -0.38818 0.20265 -0.16331 164 3PZ -0.00434 -0.18343 -0.30490 0.61889 0.73070 165 4XX -0.12930 -0.07416 0.09931 0.01270 0.14773 166 4YY -0.09180 -0.03590 -0.04623 0.03103 -0.03220 167 4ZZ -0.21126 -0.01729 -0.04757 0.00725 0.08791 168 4XY 0.01512 0.05141 -0.01384 -0.00635 -0.04810 169 4XZ -0.00422 -0.00419 -0.06626 0.02070 0.00917 170 4YZ 0.01391 -0.04618 -0.00127 0.01452 0.02442 171 21 C 1S -0.00005 -0.00094 -0.00001 0.02840 -0.03479 172 2S -0.00155 0.28479 -0.00029 0.55366 -0.49377 173 2PX -0.00075 0.33917 0.00002 0.10075 -0.03322 174 2PY 0.25330 0.00066 -0.00513 0.00001 0.00002 175 2PZ -0.00023 0.09405 0.00010 -0.02670 0.02148 176 3S 0.00392 -0.94791 0.00120 -1.65098 0.76675 177 3PX 0.00216 -1.00427 -0.00008 -0.29818 0.20800 178 3PY -0.75511 -0.00206 -0.36892 -0.00039 -0.00079 179 3PZ 0.00066 -0.17277 0.00038 -0.32317 -0.47149 180 4XX -0.00025 0.12181 0.00004 0.01964 -0.10752 181 4YY -0.00024 0.04730 -0.00001 0.02848 0.00335 182 4ZZ 0.00020 -0.11854 0.00001 0.01459 -0.03345 183 4XY -0.00346 -0.00004 0.14951 0.00014 0.00004 184 4XZ -0.00005 0.04078 0.00019 -0.05204 -0.15561 185 4YZ -0.10161 -0.00021 -0.05827 -0.00008 -0.00002 186 22 H 1S -0.00010 0.03435 -0.00008 0.10095 -0.05026 187 2S -0.00184 0.62710 -0.00016 0.47145 -0.32686 188 23 H 1S 0.00079 -0.47964 -0.00026 0.10588 -0.03821 189 2S -0.00241 1.02163 -0.00012 0.55906 0.19897 111 112 113 114 115 V V V V V Eigenvalues -- 1.14917 1.15185 1.18943 1.20406 1.25128 1 1 C 1S -0.02843 -0.00259 -0.03864 -0.01362 0.01257 2 2S -0.38632 -0.05448 -0.80639 -0.18873 0.28810 3 2PX 0.08602 -0.01481 -0.11808 0.00190 -0.15149 4 2PY -0.01168 0.04209 0.04727 -0.04688 0.01428 5 2PZ -0.12760 0.10702 0.03629 -0.16533 0.03507 6 3S 1.27737 -0.35391 2.25857 1.55668 -0.92267 7 3PX -0.42786 -0.06708 0.05036 -0.38277 0.81741 8 3PY 0.53883 -0.16669 0.30075 -1.06462 0.24120 9 3PZ 0.56685 -0.05073 -0.52426 0.43473 -0.39186 10 4XX 0.01104 0.00147 0.00533 0.00939 -0.00430 11 4YY -0.01725 0.01414 -0.07316 0.01414 0.01324 12 4ZZ -0.05099 -0.02485 -0.05716 -0.03760 0.02253 13 4XY 0.00173 0.00967 -0.06085 -0.00515 -0.00776 14 4XZ 0.06495 -0.04532 -0.00090 0.04327 -0.09958 15 4YZ 0.03492 0.00089 -0.08688 -0.06312 -0.00481 16 2 C 1S 0.00787 -0.00319 0.00510 -0.02077 -0.00104 17 2S -0.40073 -0.27194 0.07720 -0.20098 -0.27003 18 2PX 0.03868 -0.16553 -0.02923 -0.02832 0.02075 19 2PY 0.29263 -0.05654 -0.10045 -0.33615 0.05179 20 2PZ 0.14139 -0.01260 0.08608 0.02038 0.06972 21 3S -0.28120 0.38084 -0.78138 1.58074 0.88915 22 3PX 0.01269 0.43440 -0.17034 0.24518 -0.55974 23 3PY -0.60789 0.03850 0.86970 1.77753 -0.14126 24 3PZ -0.63088 0.26779 -0.95488 -0.38557 -0.33117 25 4XX 0.02638 0.03268 -0.05389 0.00346 0.04304 26 4YY -0.02251 -0.01584 -0.01803 -0.13682 0.00387 27 4ZZ -0.02474 -0.04196 0.06161 0.08054 -0.04660 28 4XY 0.04109 0.01487 0.01862 0.05782 -0.05128 29 4XZ -0.10566 -0.00337 0.00811 0.01911 0.02166 30 4YZ -0.03871 0.01703 0.00909 0.02219 0.07806 31 3 C 1S -0.00786 -0.00319 0.00505 0.02080 0.00095 32 2S 0.39962 -0.27324 0.07609 0.20137 0.26895 33 2PX -0.03918 -0.16528 -0.02930 0.02842 -0.02124 34 2PY 0.29297 0.05570 0.10105 -0.33584 0.05173 35 2PZ -0.14138 -0.01226 0.08622 -0.01993 -0.06987 36 3S 0.28365 0.38134 -0.77664 -1.58298 -0.88606 37 3PX -0.01169 0.43380 -0.17043 -0.24653 0.56171 38 3PY -0.60817 -0.03621 -0.87350 1.77545 -0.14217 39 3PZ 0.63095 0.26566 -0.95622 0.38150 0.33330 40 4XX -0.02622 0.03276 -0.05380 -0.00356 -0.04313 41 4YY 0.02235 -0.01592 -0.01837 0.13683 -0.00400 42 4ZZ 0.02463 -0.04205 0.06171 -0.08045 0.04674 43 4XY 0.04117 -0.01498 -0.01876 0.05775 -0.05126 44 4XZ 0.10575 -0.00364 0.00810 -0.01905 -0.02191 45 4YZ -0.03886 -0.01696 -0.00907 0.02201 0.07799 46 4 C 1S 0.02840 -0.00267 -0.03869 0.01350 -0.01243 47 2S 0.38584 -0.05573 -0.80718 0.18655 -0.28608 48 2PX -0.08559 -0.01457 -0.11802 -0.00208 0.15077 49 2PY -0.01187 -0.04191 -0.04716 -0.04694 0.01424 50 2PZ 0.12806 0.10667 0.03594 0.16545 -0.03505 51 3S -1.27791 -0.34999 2.26308 -1.55010 0.91620 52 3PX 0.42590 -0.06782 0.04944 0.38316 -0.81594 53 3PY 0.53932 0.16478 -0.29932 -1.06572 0.24306 54 3PZ -0.56778 -0.04916 -0.52302 -0.43582 0.39228 55 4XX -0.01106 0.00147 0.00533 -0.00948 0.00468 56 4YY 0.01730 0.01408 -0.07303 -0.01439 -0.01308 57 4ZZ 0.05087 -0.02499 -0.05738 0.03759 -0.02271 58 4XY 0.00171 -0.00969 0.06092 -0.00513 -0.00734 59 4XZ -0.06524 -0.04517 -0.00088 -0.04331 0.09961 60 4YZ 0.03507 -0.00104 0.08698 -0.06284 -0.00480 61 5 H 1S 0.00094 -0.08630 -0.10659 0.14342 -0.08652 62 2S -0.46074 0.24106 -0.36874 -0.08327 0.02836 63 6 H 1S -0.25534 -0.04398 -0.13622 -0.08337 0.18576 64 2S -0.49829 0.06771 -0.13500 -0.21038 0.35804 65 7 H 1S -0.00145 -0.08637 -0.10637 -0.14392 0.08714 66 2S 0.46304 0.23940 -0.36929 0.08249 -0.02819 67 8 H 1S 0.25502 -0.04459 -0.13657 0.08297 -0.18516 68 2S 0.49789 0.06616 -0.13577 0.20996 -0.35635 69 9 C 1S -0.00046 0.02009 -0.00440 0.00220 -0.00737 70 2S -0.58341 0.13869 0.00683 0.10211 -0.25456 71 2PX 0.10275 0.04477 0.03918 -0.09901 0.16286 72 2PY 0.09989 -0.07463 0.06226 0.14000 0.04399 73 2PZ -0.10541 0.14736 0.11877 0.07895 0.13907 74 3S 2.40205 0.24556 0.10523 0.94605 0.57605 75 3PX 0.78358 0.10052 0.27494 0.81610 -0.99955 76 3PY -1.00181 0.32087 -0.35996 -0.65105 -0.10753 77 3PZ 0.95127 -0.09125 0.11990 0.13900 -1.11215 78 4XX 0.01196 0.09069 -0.08428 0.02709 0.08973 79 4YY 0.00063 0.00655 -0.02579 0.00736 -0.00793 80 4ZZ 0.01226 -0.04731 0.10284 0.02366 -0.11850 81 4XY -0.00273 0.10460 0.12488 -0.01361 -0.00757 82 4XZ -0.01119 -0.03153 -0.02080 0.05652 -0.02430 83 4YZ -0.00632 -0.00931 -0.02986 0.01875 0.03734 84 10 H 1S 0.19166 0.04886 0.24734 0.01500 -0.33491 85 2S 0.19941 -0.18524 -0.10103 0.16660 -0.33929 86 11 C 1S 0.00049 0.02010 -0.00438 -0.00223 0.00743 87 2S 0.58304 0.13751 0.00671 -0.10247 0.25585 88 2PX -0.10218 0.04502 0.03911 0.09922 -0.16336 89 2PY 0.10002 0.07441 -0.06256 0.13991 0.04352 90 2PZ 0.10590 0.14709 0.11880 -0.07867 -0.13908 91 3S -2.40085 0.25057 0.10877 -0.94515 -0.57776 92 3PX -0.78374 0.10263 0.27757 -0.81578 1.00125 93 3PY -1.00242 -0.31882 0.36210 -0.65070 -0.10592 94 3PZ -0.95103 -0.08899 0.12135 -0.13869 1.11298 95 4XX -0.01171 0.09084 -0.08412 -0.02741 -0.08918 96 4YY -0.00074 0.00651 -0.02580 -0.00739 0.00788 97 4ZZ -0.01233 -0.04731 0.10289 -0.02344 0.11834 98 4XY -0.00303 -0.10458 -0.12486 -0.01407 -0.00718 99 4XZ 0.01109 -0.03151 -0.02063 -0.05659 0.02444 100 4YZ -0.00617 0.00931 0.02988 0.01880 0.03745 101 12 H 1S -0.19120 0.04924 0.24761 -0.01448 0.33501 102 2S -0.20033 -0.18466 -0.10018 -0.16732 0.34075 103 13 H 1S -0.09827 0.04714 -0.13640 0.54252 0.05577 104 2S -0.29851 -0.20086 -0.30736 0.82742 0.06678 105 14 H 1S 0.09849 0.04689 -0.13529 -0.54275 -0.05660 106 2S 0.29733 -0.20166 -0.30561 -0.82829 -0.06729 107 15 C 1S 0.00260 -0.00064 -0.00166 -0.00951 -0.04032 108 2S 0.01286 -0.04093 -0.18427 -0.35376 -0.90642 109 2PX 0.00677 0.01627 0.00067 -0.08105 -0.03413 110 2PY 0.05909 0.07524 -0.04395 -0.07638 -0.00023 111 2PZ 0.05694 0.02473 0.05193 -0.11855 0.15836 112 3S 0.39130 0.43492 0.02440 -0.07445 3.44889 113 3PX -0.62474 -0.04762 0.10549 0.45851 -0.04245 114 3PY -0.22603 -0.32196 0.42720 -0.85373 0.19746 115 3PZ -1.04010 -0.08305 0.14510 0.27961 -0.76981 116 4XX 0.05801 -0.02328 -0.00624 -0.02536 -0.04040 117 4YY -0.00406 0.00949 -0.02814 -0.01240 -0.01625 118 4ZZ -0.06672 0.00597 0.02304 -0.00041 -0.03167 119 4XY -0.03512 0.01177 -0.11165 0.02825 -0.06147 120 4XZ 0.01250 0.00405 0.00690 -0.05163 -0.07670 121 4YZ -0.05356 -0.04249 0.12680 0.00006 -0.01149 122 16 H 1S -0.39931 -0.07242 0.14182 -0.05148 -0.37777 123 2S -0.39266 -0.13720 -0.02432 0.02733 -0.65723 124 17 C 1S -0.00255 -0.00065 -0.00170 0.00952 0.04028 125 2S -0.01184 -0.04129 -0.18549 0.35363 0.90524 126 2PX -0.00639 0.01630 0.00046 0.08115 0.03373 127 2PY 0.05874 -0.07541 0.04409 -0.07618 -0.00007 128 2PZ -0.05668 0.02497 0.05168 0.11874 -0.15875 129 3S -0.39227 0.43788 0.02669 0.07354 -3.44680 130 3PX 0.62364 -0.04896 0.10667 -0.45840 0.04379 131 3PY -0.22462 0.32272 -0.42485 -0.85532 0.19741 132 3PZ 1.03938 -0.08585 0.14578 -0.27882 0.77104 133 4XX -0.05806 -0.02312 -0.00627 0.02529 0.04056 134 4YY 0.00419 0.00952 -0.02831 0.01239 0.01599 135 4ZZ 0.06672 0.00571 0.02310 0.00048 0.03175 136 4XY -0.03513 -0.01166 0.11164 0.02856 -0.06141 137 4XZ -0.01238 0.00407 0.00672 0.05167 0.07658 138 4YZ -0.05342 0.04265 -0.12671 -0.00024 -0.01160 139 18 H 1S 0.39913 -0.07357 0.14139 0.05191 0.37795 140 2S 0.39215 -0.13842 -0.02462 -0.02732 0.65797 141 19 O 1S -0.00268 0.01390 0.01445 -0.00264 0.00393 142 2S 0.06959 0.27708 0.18835 -0.02811 0.01532 143 2PX 0.01652 -0.42861 -0.05333 0.14107 0.02025 144 2PY 0.03299 -0.16090 0.23469 -0.02774 -0.10508 145 2PZ 0.25446 0.11271 -0.00031 0.24998 -0.09660 146 3S 0.37821 -0.66850 -0.37414 0.15423 -0.47943 147 3PX -0.37936 0.80420 0.10670 -0.46128 0.17467 148 3PY 0.01414 0.27298 -0.48036 0.08429 0.17074 149 3PZ -0.59797 -0.13518 0.12037 -0.65424 0.22207 150 4XX 0.03599 0.09327 0.09066 0.00400 0.08630 151 4YY 0.04312 -0.04861 0.04929 -0.00809 -0.01451 152 4ZZ -0.01514 0.20007 0.00756 -0.00421 -0.05335 153 4XY -0.00156 -0.01897 0.01808 0.03721 0.00447 154 4XZ 0.05760 0.05028 0.05261 -0.02281 -0.06191 155 4YZ 0.00750 0.05380 0.06404 0.03466 0.00259 156 20 O 1S 0.00270 0.01389 0.01443 0.00269 -0.00398 157 2S -0.06910 0.27726 0.18820 0.02870 -0.01550 158 2PX -0.01787 -0.42873 -0.05291 -0.14106 -0.02111 159 2PY 0.03283 0.16092 -0.23468 -0.02830 -0.10521 160 2PZ -0.25359 0.11349 0.00061 -0.24981 0.09633 161 3S -0.37879 -0.66760 -0.37303 -0.15571 0.48127 162 3PX 0.38180 0.80349 0.10509 0.46114 -0.17248 163 3PY 0.01444 -0.27311 0.48024 0.08570 0.17039 164 3PZ 0.59670 -0.13689 0.11811 0.65410 -0.22095 165 4XX -0.03593 0.09344 0.09067 -0.00367 -0.08673 166 4YY -0.04313 -0.04857 0.04920 0.00817 0.01485 167 4ZZ 0.01547 0.20002 0.00752 0.00433 0.05308 168 4XY -0.00146 0.01899 -0.01814 0.03711 0.00470 169 4XZ -0.05743 0.05037 0.05262 0.02292 0.06200 170 4YZ 0.00729 -0.05371 -0.06413 0.03444 0.00286 171 21 C 1S 0.00002 -0.02222 0.04282 0.00003 0.00009 172 2S 0.00042 -0.30595 0.74490 0.00050 0.00144 173 2PX -0.00023 -0.06293 -0.29012 -0.00040 0.00011 174 2PY -0.03740 0.00000 -0.00003 0.00608 0.05643 175 2PZ -0.00028 -0.17972 -0.02052 -0.00003 -0.00006 176 3S -0.00060 0.52487 -1.16733 -0.00020 -0.00455 177 3PX -0.00043 -0.47161 0.39198 0.00067 -0.00032 178 3PY -0.44399 0.00061 0.00086 -0.60863 0.11042 179 3PZ 0.00127 0.72117 -0.41117 -0.00044 0.00066 180 4XX 0.00007 -0.00505 -0.00721 -0.00006 0.00017 181 4YY 0.00012 0.04369 0.11022 0.00020 -0.00018 182 4ZZ -0.00017 -0.15103 0.01039 -0.00005 0.00011 183 4XY 0.00364 0.00001 -0.00005 0.01961 -0.07458 184 4XZ -0.00015 -0.20512 0.00424 -0.00005 0.00011 185 4YZ 0.07040 -0.00019 -0.00012 0.06270 0.01602 186 22 H 1S 0.00044 0.23490 0.17264 0.00010 0.00046 187 2S 0.00015 -0.03994 -0.11334 -0.00040 0.00095 188 23 H 1S 0.00012 -0.03248 0.16196 0.00009 0.00040 189 2S -0.00085 -0.59691 0.58191 0.00053 0.00024 116 117 118 119 120 V V V V V Eigenvalues -- 1.26438 1.36723 1.37046 1.39831 1.42704 1 1 C 1S -0.04198 -0.03938 0.02409 0.00602 0.02055 2 2S -0.63773 -0.62126 0.27006 0.37920 0.22999 3 2PX 0.18502 -0.11347 -0.14766 -0.00647 0.08362 4 2PY -0.01353 0.10141 0.05277 -0.06498 0.01100 5 2PZ 0.00074 0.20080 0.08386 -0.15514 0.03376 6 3S 1.87213 1.35198 -1.30648 0.00495 -1.58743 7 3PX -0.37706 0.22338 0.85321 -0.05250 -0.28455 8 3PY 0.53946 0.18459 0.30682 0.18246 0.32638 9 3PZ -0.11755 -0.40646 -0.29800 -0.02069 0.36316 10 4XX -0.07911 -0.08705 -0.02691 -0.07011 0.05223 11 4YY -0.04826 -0.05712 -0.01136 0.00785 -0.00248 12 4ZZ 0.01809 0.07184 0.07528 0.09491 -0.03777 13 4XY 0.09054 0.07383 0.04441 0.07258 -0.02567 14 4XZ -0.00994 -0.00389 -0.08847 0.00100 0.00888 15 4YZ -0.01381 0.13552 0.04189 0.00588 0.02395 16 2 C 1S 0.02393 -0.00356 -0.00683 0.03048 -0.00199 17 2S 0.22047 -0.04101 -0.01160 0.38650 -0.13152 18 2PX 0.09517 0.00116 0.04870 0.08850 -0.04680 19 2PY 0.00792 0.08452 0.06435 -0.07724 0.07165 20 2PZ 0.04010 0.00442 -0.04316 0.00873 -0.01696 21 3S -0.72204 -0.19436 -0.47873 -1.03508 1.48770 22 3PX -0.49330 -0.09047 -0.14412 -0.30337 -0.17341 23 3PY -0.42726 -0.06667 -0.29202 0.47394 -1.33233 24 3PZ -0.58875 -0.42370 0.46120 -0.25010 0.28042 25 4XX -0.00532 0.08737 0.09618 0.19344 -0.03530 26 4YY 0.06305 0.05481 0.02981 -0.05790 0.06527 27 4ZZ -0.04330 -0.15648 -0.12178 -0.07249 0.00225 28 4XY -0.00125 0.05307 -0.03315 0.04488 -0.05940 29 4XZ 0.07342 0.05162 0.01935 -0.00065 -0.01892 30 4YZ -0.00006 -0.09225 -0.08034 -0.16043 0.08221 31 3 C 1S 0.02391 -0.00361 0.00677 0.03048 0.00198 32 2S 0.22110 -0.04069 0.01082 0.38700 0.13122 33 2PX 0.09511 0.00185 -0.04881 0.08874 0.04647 34 2PY -0.00751 -0.08517 0.06330 0.07747 0.07127 35 2PZ 0.03986 0.00411 0.04316 0.00878 0.01696 36 3S -0.72416 -0.20289 0.47699 -1.03825 -1.48680 37 3PX -0.49138 -0.09197 0.14332 -0.30292 0.17531 38 3PY 0.42497 0.06753 -0.29050 -0.47739 -1.32978 39 3PZ -0.58818 -0.41913 -0.46564 -0.25086 -0.27710 40 4XX -0.00543 0.08842 -0.09543 0.19329 0.03440 41 4YY 0.06292 0.05518 -0.02920 -0.05787 -0.06498 42 4ZZ -0.04312 -0.15785 0.12022 -0.07244 -0.00159 43 4XY 0.00104 -0.05275 -0.03375 -0.04501 -0.05940 44 4XZ 0.07332 0.05178 -0.01877 -0.00070 0.01831 45 4YZ 0.00030 0.09310 -0.07935 0.16054 0.08161 46 4 C 1S -0.04206 -0.03912 -0.02456 0.00596 -0.02048 47 2S -0.63919 -0.61837 -0.27764 0.37859 -0.22937 48 2PX 0.18546 -0.11514 0.14643 -0.00640 -0.08293 49 2PY 0.01369 -0.10189 0.05161 0.06497 0.01090 50 2PZ 0.00043 0.20168 -0.08155 -0.15539 -0.03368 51 3S 1.87767 1.33946 1.32231 0.00932 1.58336 52 3PX -0.37934 0.23329 -0.85081 -0.05308 0.28277 53 3PY -0.53811 -0.18808 0.30444 -0.18165 0.32729 54 3PZ -0.11528 -0.41027 0.29354 -0.02096 -0.36221 55 4XX -0.07908 -0.08734 0.02608 -0.07012 -0.05173 56 4YY -0.04835 -0.05740 0.01073 0.00781 0.00268 57 4ZZ 0.01799 0.07286 -0.07469 0.09491 0.03714 58 4XY -0.09058 -0.07433 0.04380 -0.07260 -0.02476 59 4XZ -0.00948 -0.00469 0.08842 0.00127 -0.00827 60 4YZ 0.01386 -0.13586 0.04033 -0.00572 0.02379 61 5 H 1S -0.15639 -0.17566 -0.07204 -0.03535 0.13043 62 2S -0.12852 -0.30936 -0.06395 0.14638 0.17756 63 6 H 1S -0.17066 -0.21745 0.17130 0.02044 0.00135 64 2S -0.47010 0.10920 0.39368 0.00498 -0.05633 65 7 H 1S -0.15617 -0.17657 0.07005 -0.03549 -0.13010 66 2S -0.12930 -0.31059 0.06014 0.14619 -0.17609 67 8 H 1S -0.17138 -0.21548 -0.17382 0.02034 -0.00114 68 2S -0.47157 0.11364 -0.39269 0.00454 0.05584 69 9 C 1S -0.01133 0.01598 0.02513 -0.02887 -0.00971 70 2S -0.31899 0.38055 0.35172 -0.50941 -0.36846 71 2PX 0.13243 -0.07653 -0.03683 0.15017 0.07913 72 2PY -0.11105 -0.03985 -0.00283 0.04250 -0.06988 73 2PZ 0.01325 0.17758 0.08900 -0.10652 0.00330 74 3S 0.36190 -0.57091 -1.53034 1.15043 1.28462 75 3PX -0.44782 -0.20907 0.41910 0.05018 0.35553 76 3PY 0.23800 0.10231 1.91694 0.10849 0.33899 77 3PZ -0.25053 -0.51276 -0.14507 0.49883 -0.18224 78 4XX -0.14359 -0.02842 0.15306 -0.13913 0.01056 79 4YY 0.02602 0.05762 -0.01338 -0.09245 -0.00069 80 4ZZ 0.02849 -0.01578 -0.08851 0.22942 0.00684 81 4XY 0.12678 -0.24459 0.03227 0.07506 0.01079 82 4XZ -0.04371 0.17067 0.07259 -0.01101 -0.02497 83 4YZ 0.00768 0.10529 0.00107 0.09726 0.09789 84 10 H 1S -0.00587 -0.04379 -0.14594 -0.04199 -0.15834 85 2S -0.37817 -0.19419 -0.30028 -0.02674 -0.29778 86 11 C 1S -0.01129 0.01622 -0.02493 -0.02890 0.00974 87 2S -0.31787 0.38413 -0.34709 -0.50920 0.36850 88 2PX 0.13173 -0.07700 0.03586 0.14995 -0.07921 89 2PY 0.11108 0.03987 -0.00233 -0.04252 -0.06969 90 2PZ 0.01279 0.17844 -0.08697 -0.10650 -0.00339 91 3S 0.36013 -0.58644 1.52292 1.15102 -1.28447 92 3PX -0.44329 -0.20449 -0.42186 0.05036 -0.35521 93 3PY -0.23861 -0.12269 1.91572 -0.10621 0.33856 94 3PZ -0.24642 -0.51380 0.13832 0.49873 0.18255 95 4XX -0.14381 -0.02693 -0.15332 -0.13942 -0.01173 96 4YY 0.02599 0.05750 0.01411 -0.09253 0.00078 97 4ZZ 0.02896 -0.01664 0.08818 0.22970 -0.00568 98 4XY -0.12686 0.24426 0.03485 -0.07507 0.01155 99 4XZ -0.04349 0.17137 -0.07076 -0.01091 0.02499 100 4YZ -0.00759 -0.10529 0.00000 -0.09712 0.09687 101 12 H 1S -0.00474 -0.04540 0.14556 -0.04181 0.15853 102 2S -0.37689 -0.19722 0.29817 -0.02636 0.29774 103 13 H 1S 0.24027 -0.07926 -0.12315 0.04781 -0.16427 104 2S 0.14672 0.05438 -0.11999 -0.05632 -0.33893 105 14 H 1S 0.24044 -0.08040 0.12242 0.04831 0.16457 106 2S 0.14714 0.05343 0.12088 -0.05554 0.34009 107 15 C 1S 0.01219 0.00309 0.02937 -0.00469 -0.01972 108 2S 0.34679 0.08306 0.56252 -0.12342 -0.40196 109 2PX 0.10629 0.06323 0.03761 0.02801 -0.00553 110 2PY 0.08214 0.00702 -0.01940 -0.06953 0.02626 111 2PZ 0.10547 0.03844 0.07512 -0.05096 -0.09490 112 3S -0.62035 -0.19914 -1.91055 0.03760 2.71599 113 3PX -0.43446 -0.22460 -0.59812 0.29109 0.89821 114 3PY -0.20035 -0.02090 -0.41312 0.41528 1.27141 115 3PZ -0.40591 -0.17035 -0.25874 0.39960 1.29728 116 4XX -0.00596 -0.15241 0.12072 -0.19847 -0.08116 117 4YY 0.06991 0.04887 0.00254 -0.04170 0.00141 118 4ZZ -0.05187 0.09914 -0.07716 0.22912 0.07007 119 4XY -0.00338 0.04172 -0.00445 0.02384 -0.01584 120 4XZ 0.04853 0.05805 0.05514 -0.06699 0.00703 121 4YZ -0.01384 -0.05328 0.02828 -0.11086 0.01257 122 16 H 1S -0.06984 -0.04124 0.01198 0.19151 0.23502 123 2S -0.22220 -0.14713 -0.04773 0.24189 0.43611 124 17 C 1S 0.01235 0.00345 -0.02933 -0.00466 0.01972 125 2S 0.35004 0.08998 -0.56139 -0.12283 0.40232 126 2PX 0.10637 0.06364 -0.03693 0.02802 0.00523 127 2PY -0.08199 -0.00677 -0.01965 0.06950 0.02598 128 2PZ 0.10494 0.03939 -0.07460 -0.05095 0.09534 129 3S -0.63376 -0.22495 1.90818 0.03245 -2.71405 130 3PX -0.43444 -0.23288 0.59516 0.28944 -0.89869 131 3PY 0.20197 0.02740 -0.41193 -0.41224 1.27323 132 3PZ -0.40365 -0.17560 0.25656 0.39730 -1.29968 133 4XX -0.00577 -0.15100 -0.12216 -0.19846 0.08245 134 4YY 0.06997 0.04895 -0.00192 -0.04158 -0.00146 135 4ZZ -0.05182 0.09817 0.07794 0.22897 -0.07111 136 4XY 0.00316 -0.04166 -0.00497 -0.02396 -0.01598 137 4XZ 0.04878 0.05865 -0.05445 -0.06706 -0.00704 138 4YZ 0.01372 0.05306 0.02884 0.11116 0.01223 139 18 H 1S -0.06868 -0.04156 -0.01272 0.19098 -0.23596 140 2S -0.22002 -0.14841 0.04573 0.24100 -0.43710 141 19 O 1S 0.01456 -0.01719 0.00028 0.01508 -0.01365 142 2S 0.05311 -0.18642 -0.11998 0.14227 -0.27616 143 2PX 0.21534 -0.03903 0.30905 -0.07750 0.05396 144 2PY -0.04600 0.02548 0.10739 -0.03023 -0.03007 145 2PZ 0.10978 0.10905 0.23878 -0.01652 0.19745 146 3S -0.51543 0.73220 0.08170 -0.51157 0.78359 147 3PX -0.58184 -0.02495 -0.94711 0.49651 -0.27054 148 3PY -0.07575 0.04505 -0.50125 0.07264 0.00198 149 3PZ -0.39517 -0.27441 -0.86157 0.17999 -0.64983 150 4XX 0.11663 -0.05546 0.01885 0.19814 -0.23000 151 4YY -0.11170 0.05148 0.03187 0.00881 -0.05936 152 4ZZ 0.09465 -0.18488 -0.12888 -0.06393 0.07436 153 4XY 0.06696 -0.09017 0.06527 -0.06212 -0.20208 154 4XZ -0.02406 -0.00033 -0.10050 -0.04657 -0.06418 155 4YZ 0.07713 -0.01192 0.05898 0.12314 0.19191 156 20 O 1S 0.01454 -0.01718 -0.00048 0.01508 0.01366 157 2S 0.05299 -0.18745 0.11785 0.14232 0.27651 158 2PX 0.21550 -0.03579 -0.30933 -0.07792 -0.05432 159 2PY 0.04570 -0.02669 0.10693 0.03033 -0.03010 160 2PZ 0.11044 0.11167 -0.23760 -0.01679 -0.19732 161 3S -0.51357 0.73273 -0.07351 -0.51147 -0.78453 162 3PX -0.58323 -0.03504 0.94624 0.49781 0.27158 163 3PY 0.07619 -0.03959 -0.50104 -0.07309 0.00208 164 3PZ -0.39693 -0.28369 0.85851 0.18098 0.64899 165 4XX 0.11630 -0.05526 -0.01961 0.19791 0.23133 166 4YY -0.11172 0.05198 -0.03133 0.00869 0.05921 167 4ZZ 0.09489 -0.18624 0.12695 -0.06357 -0.07521 168 4XY -0.06690 0.08941 0.06619 0.06228 -0.20162 169 4XZ -0.02383 -0.00132 0.10047 -0.04643 0.06376 170 4YZ -0.07713 0.01124 0.05926 -0.12312 0.19118 171 21 C 1S -0.05236 -0.00939 -0.00007 0.02835 -0.00001 172 2S -0.82042 0.04638 -0.00004 0.32654 -0.00018 173 2PX -0.05171 0.02874 0.00020 -0.04114 0.00001 174 2PY 0.00014 0.00100 -0.17746 -0.00012 -0.06165 175 2PZ 0.00183 0.03016 0.00017 0.01052 -0.00010 176 3S 2.59798 -0.03890 0.00068 -1.08381 0.00052 177 3PX 0.02746 -0.30933 -0.00165 0.26523 -0.00032 178 3PY 0.00059 0.00530 -0.98891 -0.00059 -0.27185 179 3PZ -0.30542 0.12300 0.00073 0.05749 0.00081 180 4XX -0.08370 0.07461 0.00032 0.08348 0.00013 181 4YY 0.10590 -0.07447 -0.00031 -0.00388 0.00002 182 4ZZ -0.08517 -0.01005 -0.00009 -0.05406 -0.00015 183 4XY -0.00024 -0.00029 0.06795 -0.00002 0.36292 184 4XZ -0.07625 0.12747 0.00064 -0.04454 -0.00013 185 4YZ -0.00005 -0.00092 0.16860 0.00017 -0.29091 186 22 H 1S -0.23099 0.05447 0.00025 0.04446 0.00002 187 2S -0.48231 0.12574 0.00061 -0.00439 -0.00002 188 23 H 1S -0.24466 -0.12879 -0.00080 0.14231 -0.00009 189 2S -0.15182 0.08192 0.00038 0.16890 -0.00051 121 122 123 124 125 V V V V V Eigenvalues -- 1.43216 1.43858 1.47573 1.49202 1.52643 1 1 C 1S -0.00873 -0.01125 0.02547 -0.00801 -0.01519 2 2S -0.07613 -0.10895 0.31946 -0.14593 -0.17861 3 2PX -0.11628 -0.14109 -0.01982 0.00552 -0.05063 4 2PY -0.01544 -0.00995 -0.01879 0.03489 0.04833 5 2PZ -0.02686 -0.05512 0.00834 0.10763 -0.09707 6 3S 0.60295 1.66272 -0.92376 -0.13071 0.98779 7 3PX 0.27267 0.75638 0.16030 -0.29069 0.03757 8 3PY 0.14128 -0.05652 -0.25680 0.06371 0.19500 9 3PZ -0.15516 -0.73052 0.07771 0.12551 -0.26379 10 4XX -0.08174 -0.09643 -0.16005 0.01241 0.03922 11 4YY -0.02738 -0.00414 0.03125 -0.01737 0.05387 12 4ZZ 0.09951 0.10358 0.15504 -0.01147 -0.09872 13 4XY 0.16089 0.02396 0.28756 0.04558 0.05584 14 4XZ -0.09818 -0.01793 -0.20227 -0.06233 -0.13135 15 4YZ -0.04293 -0.00987 -0.06541 0.02534 -0.19138 16 2 C 1S -0.00104 0.00083 -0.03062 -0.03115 -0.00607 17 2S 0.01615 0.20920 -0.35349 -0.64144 0.04252 18 2PX 0.05023 0.19413 -0.06778 -0.11835 -0.00950 19 2PY -0.07891 -0.06689 -0.03647 0.04186 -0.03936 20 2PZ -0.00577 0.09664 0.03730 0.03270 0.02641 21 3S -0.02073 -2.13896 1.31179 2.40663 -0.17729 22 3PX -0.27458 -0.16749 -0.12651 -0.12795 -0.23804 23 3PY 0.49243 1.88613 0.33216 -0.76044 0.54438 24 3PZ -0.38754 -0.68999 0.03779 -0.54746 -0.84034 25 4XX 0.14725 0.03028 -0.03539 0.20751 0.05028 26 4YY -0.04481 -0.07793 0.03745 -0.07448 0.00714 27 4ZZ -0.11611 0.00349 -0.03368 -0.14425 -0.06469 28 4XY -0.01060 0.03772 -0.25406 0.00248 -0.01531 29 4XZ 0.10687 0.01945 0.18626 0.00488 0.01446 30 4YZ -0.10240 -0.14849 0.08573 -0.09059 0.06493 31 3 C 1S -0.00107 -0.00079 -0.03064 0.03114 -0.00605 32 2S 0.01601 -0.20871 -0.35401 0.64133 0.04302 33 2PX 0.05013 -0.19402 -0.06793 0.11833 -0.00943 34 2PY 0.07929 -0.06714 0.03652 0.04198 0.03945 35 2PZ -0.00584 -0.09660 0.03728 -0.03273 0.02640 36 3S -0.02356 2.13747 1.31435 -2.40605 -0.17950 37 3PX -0.27325 0.16700 -0.12616 0.12809 -0.23791 38 3PY -0.49734 1.88740 -0.33170 -0.76049 -0.54615 39 3PZ -0.38802 0.68850 0.03807 0.54849 -0.83955 40 4XX 0.14755 -0.03023 -0.03523 -0.20754 0.05009 41 4YY -0.04505 0.07784 0.03733 0.07436 0.00713 42 4ZZ -0.11633 -0.00337 -0.03372 0.14438 -0.06450 43 4XY 0.01037 0.03757 0.25413 0.00273 0.01540 44 4XZ 0.10689 -0.01958 0.18608 -0.00457 0.01450 45 4YZ 0.10270 -0.14841 -0.08575 -0.09057 -0.06511 46 4 C 1S -0.00883 0.01123 0.02546 0.00804 -0.01518 47 2S -0.07723 0.10896 0.31939 0.14619 -0.17842 48 2PX -0.11647 0.14124 -0.01976 -0.00562 -0.05067 49 2PY 0.01541 -0.00983 0.01877 0.03490 -0.04837 50 2PZ -0.02692 0.05505 0.00834 -0.10761 -0.09714 51 3S 0.60907 -1.66212 -0.92402 0.12983 0.98806 52 3PX 0.27263 -0.75646 0.15960 0.29079 0.03791 53 3PY -0.13926 -0.05686 0.25731 0.06398 -0.19492 54 3PZ -0.15574 0.73066 0.07822 -0.12539 -0.26385 55 4XX -0.08181 0.09645 -0.15992 -0.01260 0.03915 56 4YY -0.02743 0.00409 0.03112 0.01738 0.05404 57 4ZZ 0.09954 -0.10356 0.15502 0.01167 -0.09881 58 4XY -0.16109 0.02411 -0.28775 0.04538 -0.05587 59 4XZ -0.09807 0.01803 -0.20208 0.06214 -0.13140 60 4YZ 0.04313 -0.01008 0.06544 0.02534 0.19129 61 5 H 1S -0.01728 -0.18254 0.06173 -0.03243 -0.07639 62 2S -0.28450 -0.32801 0.15920 0.17288 -0.09885 63 6 H 1S -0.01861 0.13071 0.14760 -0.17147 -0.01198 64 2S 0.07832 0.20071 0.12159 -0.03240 -0.03460 65 7 H 1S -0.01769 0.18230 0.06178 0.03265 -0.07636 66 2S -0.28475 0.32822 0.15947 -0.17296 -0.09903 67 8 H 1S -0.01893 -0.13079 0.14738 0.17150 -0.01181 68 2S 0.07821 -0.20091 0.12135 0.03250 -0.03450 69 9 C 1S -0.00386 -0.01662 0.00716 0.02111 -0.00047 70 2S 0.00325 0.08789 0.14038 0.09078 0.17211 71 2PX 0.01524 -0.10451 -0.06917 0.00588 -0.07962 72 2PY 0.03581 0.01775 -0.00623 0.03432 0.05615 73 2PZ 0.01502 0.08276 0.02819 0.02013 0.02916 74 3S -0.10894 0.19076 -0.34526 0.74517 -0.30709 75 3PX -0.06403 0.01954 0.08161 0.98335 0.21269 76 3PY -0.12058 -0.28236 -0.09873 -0.90121 -0.22919 77 3PZ -0.07578 -0.57109 -0.02762 0.70315 0.03693 78 4XX 0.21498 -0.10760 -0.09946 0.02332 -0.07296 79 4YY -0.00061 -0.00401 0.03983 0.00392 0.03296 80 4ZZ -0.22857 0.06529 0.04309 0.06352 0.00143 81 4XY 0.14671 0.01605 -0.06082 0.00415 0.02553 82 4XZ -0.02643 0.04682 0.02054 -0.01967 0.01795 83 4YZ -0.19376 0.04318 0.07855 -0.04875 -0.01807 84 10 H 1S -0.01425 -0.10269 0.05896 0.24382 0.04617 85 2S 0.03206 -0.14220 0.06955 0.38023 0.11095 86 11 C 1S -0.00377 0.01659 0.00717 -0.02112 -0.00048 87 2S 0.00528 -0.08827 0.14027 -0.09112 0.17214 88 2PX 0.01491 0.10461 -0.06911 -0.00581 -0.07964 89 2PY -0.03619 0.01776 0.00618 0.03431 -0.05612 90 2PZ 0.01487 -0.08282 0.02822 -0.02020 0.02915 91 3S -0.11579 -0.18966 -0.34386 -0.74473 -0.30820 92 3PX -0.06505 -0.01947 0.08210 -0.98325 0.21182 93 3PY 0.12296 -0.28256 0.09999 -0.90162 0.22833 94 3PZ -0.07322 0.57153 -0.02729 -0.70255 0.03625 95 4XX 0.21507 0.10713 -0.09948 -0.02313 -0.07299 96 4YY -0.00053 0.00397 0.03981 -0.00400 0.03297 97 4ZZ -0.22871 -0.06476 0.04319 -0.06363 0.00138 98 4XY -0.14656 0.01629 0.06081 0.00405 -0.02555 99 4XZ -0.02639 -0.04675 0.02053 0.01958 0.01799 100 4YZ 0.19430 0.04270 -0.07853 -0.04872 0.01803 101 12 H 1S -0.01294 0.10262 0.05912 -0.24376 0.04599 102 2S 0.03435 0.14197 0.06982 -0.38025 0.11067 103 13 H 1S -0.06495 0.25071 -0.19624 0.00855 -0.13871 104 2S -0.22080 0.43236 -0.27315 -0.00684 -0.19658 105 14 H 1S -0.06426 -0.25051 -0.19613 -0.00855 -0.13863 106 2S -0.21926 -0.43179 -0.27305 0.00654 -0.19637 107 15 C 1S -0.00004 0.03415 0.00421 -0.00385 0.00339 108 2S -0.06331 0.63073 -0.15323 -0.09940 -0.13765 109 2PX 0.05035 0.00824 -0.08888 -0.03787 -0.19643 110 2PY -0.06084 0.00135 -0.08892 -0.00148 -0.07037 111 2PZ -0.08107 0.14289 -0.10372 -0.05486 -0.03984 112 3S -0.34353 -4.16302 -0.46610 1.29766 -0.47986 113 3PX 0.08292 -1.46088 0.14957 0.99539 0.18033 114 3PY 0.49973 -2.49512 0.53994 -0.16294 0.59595 115 3PZ 0.27639 -2.11209 0.14218 1.13927 0.31922 116 4XX -0.21142 0.12324 0.07425 0.14246 0.17053 117 4YY 0.00849 -0.00997 0.00952 -0.01627 -0.07046 118 4ZZ 0.16896 -0.11268 -0.07832 -0.12410 -0.07477 119 4XY -0.03961 0.01277 -0.09510 0.01598 0.42484 120 4XZ 0.00124 0.00781 -0.00427 0.04649 0.09809 121 4YZ -0.03347 -0.02786 0.17956 0.03418 -0.26605 122 16 H 1S 0.17058 -0.44255 0.09229 0.12985 0.09603 123 2S 0.18659 -0.85209 0.23683 0.35060 0.29668 124 17 C 1S 0.00002 -0.03415 0.00419 0.00384 0.00340 125 2S -0.06203 -0.63066 -0.15368 0.09927 -0.13738 126 2PX 0.05034 -0.00825 -0.08897 0.03800 -0.19637 127 2PY 0.06094 0.00123 0.08885 -0.00140 0.07033 128 2PZ -0.08088 -0.14282 -0.10389 0.05478 -0.03983 129 3S -0.35215 4.16308 -0.46389 -1.29744 -0.48214 130 3PX 0.08078 1.46090 0.15073 -0.99513 0.17919 131 3PY -0.49571 -2.49324 -0.54058 -0.16402 -0.59518 132 3PZ 0.27352 2.11360 0.14390 -1.13906 0.31826 133 4XX -0.21104 -0.12327 0.07430 -0.14263 0.17043 134 4YY 0.00853 0.00993 0.00932 0.01638 -0.07021 135 4ZZ 0.16859 0.11280 -0.07819 0.12409 -0.07491 136 4XY 0.03948 0.01257 0.09509 0.01647 -0.42474 137 4XZ 0.00118 -0.00786 -0.00430 -0.04663 0.09833 138 4YZ 0.03360 -0.02762 -0.17966 0.03388 0.26608 139 18 H 1S 0.17003 0.44242 0.09249 -0.12970 0.09585 140 2S 0.18568 0.85196 0.23731 -0.35053 0.29620 141 19 O 1S -0.00043 -0.00260 -0.00126 -0.05077 0.01114 142 2S -0.04622 -0.00005 0.00767 -0.82342 0.14835 143 2PX 0.08903 -0.12817 0.00102 -0.02278 0.03663 144 2PY 0.02570 -0.04656 0.00164 -0.19772 0.05589 145 2PZ -0.02676 -0.03050 0.04208 -0.07309 -0.00280 146 3S 0.09647 -0.03219 -0.00602 2.36719 -0.47463 147 3PX -0.27676 0.39673 -0.05302 0.04335 -0.15538 148 3PY -0.09999 0.14731 -0.02864 0.79122 -0.27360 149 3PZ 0.13725 0.08143 -0.17973 0.16050 -0.03681 150 4XX -0.22427 -0.16235 0.08910 -0.13927 0.05496 151 4YY 0.02314 -0.01331 -0.04482 -0.39749 0.04817 152 4ZZ 0.15893 0.16958 -0.04354 -0.10216 0.01043 153 4XY 0.08408 -0.11711 -0.01308 0.03643 0.01816 154 4XZ 0.08429 0.00764 -0.03143 -0.15584 0.03338 155 4YZ -0.12823 0.05718 0.06726 -0.03014 0.01963 156 20 O 1S -0.00038 0.00262 -0.00130 0.05076 0.01118 157 2S -0.04516 0.00012 0.00703 0.82336 0.14911 158 2PX 0.08884 0.12803 0.00097 0.02277 0.03665 159 2PY -0.02580 -0.04642 -0.00142 -0.19766 -0.05606 160 2PZ -0.02782 0.03062 0.04199 0.07314 -0.00270 161 3S 0.09373 0.03189 -0.00419 -2.36697 -0.47681 162 3PX -0.27573 -0.39602 -0.05284 -0.04336 -0.15544 163 3PY 0.09967 0.14690 0.02778 0.79102 0.27428 164 3PZ 0.14077 -0.08173 -0.17947 -0.16064 -0.03704 165 4XX -0.22285 0.16293 0.08899 0.13912 0.05508 166 4YY 0.02329 0.01322 -0.04520 0.39741 0.04852 167 4ZZ 0.15818 -0.16996 -0.04356 0.10233 0.01054 168 4XY -0.08543 -0.11685 0.01309 0.03633 -0.01811 169 4XZ 0.08455 -0.00781 -0.03152 0.15587 0.03355 170 4YZ 0.12947 0.05679 -0.06725 -0.03014 -0.01966 171 21 C 1S 0.00074 0.00001 -0.00743 0.00001 -0.00682 172 2S 0.01634 0.00008 -0.12551 0.00014 -0.07193 173 2PX -0.00489 -0.00001 0.01571 -0.00001 -0.06207 174 2PY -0.00021 0.03483 -0.00012 0.22519 0.00010 175 2PZ 0.03081 -0.00003 -0.04164 -0.00005 -0.01870 176 3S 0.03849 -0.00035 0.46554 -0.00054 0.66527 177 3PX 0.12285 -0.00011 -0.11297 -0.00014 0.01771 178 3PY -0.00084 0.28298 -0.00035 0.72646 0.00028 179 3PZ -0.34185 0.00029 0.18409 -0.00003 -0.18306 180 4XX -0.09719 0.00006 0.02630 0.00001 -0.03334 181 4YY 0.02025 -0.00004 0.02672 -0.00002 0.04150 182 4ZZ 0.08015 -0.00002 -0.04831 0.00001 -0.00088 183 4XY 0.00116 0.21212 0.00004 -0.06639 -0.00004 184 4XZ 0.03031 -0.00002 -0.04430 -0.00003 0.03235 185 4YZ -0.00095 -0.27143 0.00003 -0.09138 -0.00005 186 22 H 1S -0.02912 0.00004 -0.03794 0.00005 -0.03858 187 2S -0.02221 0.00003 -0.00251 0.00012 -0.13442 188 23 H 1S 0.01685 0.00002 -0.03693 0.00004 -0.03038 189 2S 0.19130 -0.00011 -0.23561 0.00006 -0.00640 126 127 128 129 130 V V V V V Eigenvalues -- 1.58530 1.63999 1.66109 1.72045 1.72343 1 1 C 1S 0.02589 0.00196 -0.01451 0.01493 0.00467 2 2S 0.33585 0.04640 -0.26339 0.19449 0.08281 3 2PX 0.02972 0.06855 -0.04863 0.04068 0.00008 4 2PY 0.00510 -0.00558 -0.01058 0.07067 -0.04903 5 2PZ 0.05340 -0.03424 0.02592 -0.06401 -0.05713 6 3S -1.44848 -0.35051 0.94917 -0.58970 -0.13976 7 3PX 0.02087 -0.41073 0.21784 -0.11548 0.01445 8 3PY -0.48951 0.20983 -0.30302 -0.12820 0.17169 9 3PZ 0.32283 0.20101 -0.00168 0.25012 0.19633 10 4XX -0.03711 0.00060 0.00064 -0.04806 0.08652 11 4YY 0.01485 -0.02178 0.01087 0.20144 0.05154 12 4ZZ 0.03331 0.01300 -0.01290 -0.13248 -0.14709 13 4XY -0.00070 0.05662 -0.00544 0.04798 -0.05438 14 4XZ 0.12907 0.07509 -0.04098 -0.07487 -0.04506 15 4YZ 0.21147 0.06647 -0.06011 0.10790 -0.20457 16 2 C 1S -0.06585 0.00886 -0.02090 -0.00383 -0.00655 17 2S -0.86157 0.21301 -0.24294 0.00542 -0.14051 18 2PX -0.12201 0.04611 -0.02960 0.01773 0.00298 19 2PY -0.03382 -0.05609 0.01736 -0.01752 0.04924 20 2PZ 0.06051 -0.11510 0.03233 0.09076 -0.03209 21 3S 2.89510 0.70121 0.02484 0.21549 0.44707 22 3PX 0.56257 -0.18137 0.19337 0.07442 0.04831 23 3PY 0.24656 -0.40128 0.29731 -0.31056 -0.56070 24 3PZ 0.09238 0.11853 -0.17441 0.12498 -0.11848 25 4XX 0.01472 0.21315 -0.09793 0.05644 0.09145 26 4YY -0.05885 -0.01242 -0.03542 -0.02358 -0.08416 27 4ZZ -0.01473 -0.20035 0.09812 -0.01152 0.00681 28 4XY 0.13106 0.18238 -0.08463 0.04314 0.02087 29 4XZ -0.08625 0.04663 0.01111 -0.09265 -0.04622 30 4YZ -0.10413 -0.21171 0.09606 0.16257 -0.01171 31 3 C 1S -0.06583 -0.00884 0.02089 -0.00375 -0.00653 32 2S -0.86143 -0.21269 0.24284 0.00638 -0.14045 33 2PX -0.12202 -0.04608 0.02961 0.01769 0.00297 34 2PY 0.03387 -0.05598 0.01730 0.01729 -0.04924 35 2PZ 0.06057 0.11515 -0.03238 0.09000 -0.03191 36 3S 2.89419 -0.70216 -0.02463 0.21151 0.44697 37 3PX 0.56293 0.18139 -0.19355 0.07217 0.04853 38 3PY -0.24671 -0.40148 0.29739 0.31184 0.56052 39 3PZ 0.09321 -0.11803 0.17421 0.12271 -0.11857 40 4XX 0.01458 -0.21321 0.09783 0.05638 0.09148 41 4YY -0.05873 0.01223 0.03560 -0.02373 -0.08409 42 4ZZ -0.01467 0.20063 -0.09823 -0.01147 0.00678 43 4XY -0.13104 0.18245 -0.08467 -0.04405 -0.02071 44 4XZ -0.08628 -0.04664 -0.01104 -0.09231 -0.04624 45 4YZ 0.10404 -0.21168 0.09599 -0.16260 0.01176 46 4 C 1S 0.02593 -0.00197 0.01450 0.01445 0.00475 47 2S 0.33644 -0.04639 0.26321 0.18878 0.08374 48 2PX 0.02968 -0.06848 0.04858 0.04071 0.00012 49 2PY -0.00506 -0.00560 -0.01059 -0.07045 0.04895 50 2PZ 0.05334 0.03428 -0.02588 -0.06353 -0.05726 51 3S -1.45044 0.35052 -0.94889 -0.56956 -0.14288 52 3PX 0.02128 0.41038 -0.21747 -0.11517 0.01396 53 3PY 0.48959 0.20993 -0.30311 0.13148 -0.17229 54 3PZ 0.32272 -0.20128 0.00176 0.24729 0.19693 55 4XX -0.03705 -0.00070 -0.00058 -0.04805 0.08646 56 4YY 0.01468 0.02186 -0.01101 0.20142 0.05175 57 4ZZ 0.03347 -0.01297 0.01297 -0.13273 -0.14719 58 4XY 0.00080 0.05658 -0.00545 -0.04797 0.05434 59 4XZ 0.12916 -0.07519 0.04104 -0.07495 -0.04521 60 4YZ -0.21141 0.06637 -0.06007 -0.10780 0.20434 61 5 H 1S 0.10222 0.11416 -0.05496 0.01434 0.05435 62 2S 0.14276 0.01918 -0.21794 0.17323 -0.08177 63 6 H 1S 0.13076 -0.04101 -0.04361 0.01029 0.03387 64 2S 0.13296 -0.18517 0.02254 -0.03707 -0.05578 65 7 H 1S 0.10232 -0.11419 0.05491 0.01252 0.05466 66 2S 0.14281 -0.01895 0.21777 0.17206 -0.08144 67 8 H 1S 0.13100 0.04094 0.04363 0.00887 0.03399 68 2S 0.13319 0.18512 -0.02246 -0.03807 -0.05582 69 9 C 1S 0.04040 -0.01154 0.02961 0.00005 0.02807 70 2S 0.60435 -0.17862 0.43689 -0.07029 0.23481 71 2PX -0.05272 0.03014 -0.15241 0.05053 -0.06218 72 2PY 0.06554 0.02312 0.05140 0.06836 0.02264 73 2PZ 0.00408 0.03317 0.03689 -0.00819 0.05298 74 3S -1.95122 0.16315 -1.51090 0.30029 -1.27178 75 3PX -0.02012 -0.73265 0.44742 0.16814 -0.10990 76 3PY -0.80137 -0.35677 -0.20445 -0.04473 -0.70120 77 3PZ -0.31309 -0.42160 0.50374 0.12697 0.00427 78 4XX -0.13154 0.09392 0.25051 0.00268 0.10752 79 4YY 0.01156 -0.00609 0.00864 0.02813 -0.02760 80 4ZZ 0.14566 -0.11780 -0.23971 -0.02996 -0.03022 81 4XY 0.13898 -0.06844 -0.04757 -0.04221 -0.33948 82 4XZ -0.05059 -0.04501 -0.06148 0.05962 -0.19642 83 4YZ -0.14712 0.01673 -0.15480 -0.04144 0.13413 84 10 H 1S 0.16766 -0.00487 0.34669 -0.04668 0.33500 85 2S 0.33032 -0.10430 0.44322 0.02414 0.31092 86 11 C 1S 0.04040 0.01152 -0.02962 0.00003 0.02804 87 2S 0.60450 0.17835 -0.43684 -0.07025 0.23443 88 2PX -0.05272 -0.03011 0.15243 0.05062 -0.06209 89 2PY -0.06547 0.02309 0.05152 -0.06803 -0.02257 90 2PZ 0.00409 -0.03316 -0.03695 -0.00776 0.05288 91 3S -1.95207 -0.16196 1.51118 0.29761 -1.26976 92 3PX -0.02026 0.73288 -0.44746 0.16478 -0.10956 93 3PY 0.80015 -0.35693 -0.20521 0.04091 0.70144 94 3PZ -0.31314 0.42181 -0.50385 0.12202 0.00463 95 4XX -0.13148 -0.09385 -0.25056 0.00259 0.10717 96 4YY 0.01159 0.00613 -0.00881 0.02819 -0.02752 97 4ZZ 0.14555 0.11764 0.23993 -0.03016 -0.02993 98 4XY -0.13910 -0.06843 -0.04794 0.04185 0.33940 99 4XZ -0.05054 0.04517 0.06160 0.05993 -0.19649 100 4YZ 0.14718 0.01680 -0.15457 0.04125 -0.13430 101 12 H 1S 0.16764 0.00471 -0.34687 -0.04769 0.33487 102 2S 0.33030 0.10410 -0.44346 0.02136 0.31100 103 13 H 1S -0.40054 0.01182 0.04635 0.09545 0.09158 104 2S -0.42927 -0.12552 0.12465 0.08836 0.24742 105 14 H 1S -0.40059 -0.01169 -0.04644 0.09488 0.09162 106 2S -0.42922 0.12555 -0.12472 0.08735 0.24746 107 15 C 1S 0.00885 -0.01622 0.01318 0.00184 0.00715 108 2S 0.08462 -0.44162 0.29732 0.04374 0.01893 109 2PX -0.01937 -0.14542 0.08110 0.00719 -0.00714 110 2PY -0.03677 -0.02996 -0.00644 0.10086 0.03035 111 2PZ -0.01438 -0.03084 0.01755 -0.01867 -0.04835 112 3S -0.58675 1.82378 -1.23296 0.06607 -0.30067 113 3PX -0.22926 1.09047 -0.48596 -0.06931 -0.19680 114 3PY 0.24812 0.85285 -0.67180 -0.29268 -0.08731 115 3PZ -0.11383 1.25704 -0.60946 -0.09073 -0.08348 116 4XX -0.04488 0.24407 -0.08614 -0.01703 -0.17759 117 4YY 0.03287 -0.01237 -0.00090 -0.09016 -0.00055 118 4ZZ 0.04297 -0.20726 0.08492 0.11965 0.20289 119 4XY 0.07920 0.01578 0.01741 -0.12184 -0.03220 120 4XZ 0.03921 -0.06685 0.03817 -0.04675 -0.02560 121 4YZ 0.04073 0.09577 -0.05260 0.01513 0.00598 122 16 H 1S -0.02217 0.27190 -0.14142 -0.03460 -0.03781 123 2S 0.01982 0.52941 -0.24123 -0.09471 -0.04115 124 17 C 1S 0.00886 0.01622 -0.01318 0.00176 0.00715 125 2S 0.08483 0.44164 -0.29736 0.04260 0.01899 126 2PX -0.01931 0.14547 -0.08114 0.00712 -0.00714 127 2PY 0.03674 -0.02994 -0.00644 -0.10094 -0.03038 128 2PZ -0.01438 0.03093 -0.01756 -0.01859 -0.04834 129 3S -0.58786 -1.82339 1.23294 0.07223 -0.30117 130 3PX -0.23014 -1.09036 0.48599 -0.06625 -0.19727 131 3PY -0.24840 0.85204 -0.67138 0.29002 0.08729 132 3PZ -0.11458 -1.25762 0.60984 -0.08765 -0.08405 133 4XX -0.04503 -0.24400 0.08623 -0.01691 -0.17765 134 4YY 0.03283 0.01249 0.00085 -0.09004 -0.00057 135 4ZZ 0.04315 0.20704 -0.08499 0.11960 0.20292 136 4XY -0.07916 0.01592 0.01728 0.12172 0.03221 137 4XZ 0.03929 0.06672 -0.03804 -0.04734 -0.02558 138 4YZ -0.04068 0.09589 -0.05267 -0.01497 -0.00584 139 18 H 1S -0.02229 -0.27183 0.14133 -0.03375 -0.03792 140 2S 0.01953 -0.52944 0.24121 -0.09329 -0.04136 141 19 O 1S -0.00353 0.02180 0.00016 0.05701 -0.00341 142 2S -0.06701 0.45285 0.05978 0.81965 0.01181 143 2PX 0.13680 -0.07077 -0.01656 0.03071 0.04638 144 2PY 0.08834 0.04996 0.02744 0.07805 0.15158 145 2PZ 0.12573 -0.05566 -0.10650 -0.02443 0.07594 146 3S 0.23645 -1.24119 -0.04588 -2.74873 0.08419 147 3PX -0.73362 0.35980 0.25377 -0.19601 -0.55423 148 3PY -0.42548 -0.15268 0.05234 -0.89461 -0.48557 149 3PZ -0.60137 0.22889 0.24564 -0.12109 -0.58449 150 4XX 0.00877 0.20339 0.27283 0.14546 0.00325 151 4YY -0.08094 0.11517 -0.10893 0.38262 -0.10122 152 4ZZ 0.02450 -0.01751 -0.14068 0.03593 0.11399 153 4XY -0.01820 -0.13331 -0.15343 -0.04216 0.14745 154 4XZ -0.05816 0.11002 -0.01008 0.24485 -0.08095 155 4YZ 0.08772 0.15751 0.29339 0.07019 0.05634 156 20 O 1S -0.00353 -0.02177 -0.00020 0.05709 -0.00343 157 2S -0.06708 -0.45238 -0.06042 0.82034 0.01152 158 2PX 0.13687 0.07068 0.01650 0.03083 0.04642 159 2PY -0.08828 0.05002 0.02764 -0.07791 -0.15151 160 2PZ 0.12582 0.05556 0.10646 -0.02443 0.07611 161 3S 0.23666 1.23967 0.04802 -2.75254 0.08529 162 3PX -0.73401 -0.35940 -0.25333 -0.19616 -0.55475 163 3PY 0.42524 -0.15268 0.05119 0.89524 0.48512 164 3PZ -0.60179 -0.22851 -0.24523 -0.12152 -0.58508 165 4XX 0.00869 -0.20329 -0.27286 0.14533 0.00304 166 4YY -0.08095 -0.11486 0.10880 0.38327 -0.10132 167 4ZZ 0.02453 0.01741 0.14037 0.03607 0.11410 168 4XY 0.01824 -0.13335 -0.15344 0.04217 -0.14752 169 4XZ -0.05819 -0.10984 0.00983 0.24445 -0.08090 170 4YZ -0.08768 0.15761 0.29346 -0.06996 -0.05608 171 21 C 1S -0.04133 0.00000 0.00002 -0.05841 -0.02187 172 2S -0.49559 -0.00009 0.00035 -0.84468 -0.20560 173 2PX 0.01203 -0.00002 0.00002 -0.02717 -0.06459 174 2PY 0.00003 -0.01600 0.08172 0.00021 -0.00001 175 2PZ -0.09206 0.00003 0.00006 -0.07424 -0.13702 176 3S 2.24393 0.00031 -0.00177 3.62608 1.60236 177 3PX -0.26801 -0.00006 0.00025 -0.60172 -0.20756 178 3PY 0.00007 0.03149 0.23327 0.00023 0.00008 179 3PZ -0.11197 -0.00019 0.00020 -0.76183 0.11015 180 4XX 0.02130 -0.00002 0.00004 -0.00164 -0.11156 181 4YY 0.05038 -0.00002 -0.00016 0.14108 0.23131 182 4ZZ -0.03711 0.00003 0.00012 -0.11796 -0.09495 183 4XY -0.00005 0.03194 0.10568 -0.00016 -0.00008 184 4XZ -0.01868 0.00010 0.00001 0.19820 -0.22663 185 4YZ -0.00001 -0.04256 -0.13032 -0.00002 -0.00013 186 22 H 1S -0.23760 0.00000 0.00011 -0.28520 -0.09793 187 2S -0.17544 -0.00005 0.00014 -0.31567 -0.10292 188 23 H 1S -0.18731 0.00001 0.00010 -0.12625 -0.17725 189 2S -0.33601 -0.00001 0.00018 -0.33199 -0.27351 131 132 133 134 135 V V V V V Eigenvalues -- 1.75842 1.77089 1.79419 1.85999 1.87776 1 1 C 1S 0.12516 -0.00067 -0.00855 -0.00081 -0.00963 2 2S 1.56380 0.13738 -0.14282 -0.27173 -0.08489 3 2PX 0.02254 0.05753 0.02212 0.12184 0.03201 4 2PY 0.06132 -0.22726 0.09260 0.00460 -0.05463 5 2PZ -0.12536 0.09441 0.00634 0.05126 0.02300 6 3S -5.60447 -0.20966 0.62221 0.87404 0.29281 7 3PX -0.03209 -0.14684 -0.25710 -1.41121 -0.02984 8 3PY 0.91798 0.24661 -0.20264 -0.29341 0.23005 9 3PZ 0.81655 0.02536 -0.31856 -0.05417 0.08183 10 4XX 0.02107 0.10452 -0.10932 -0.23064 0.11899 11 4YY -0.02872 -0.30984 -0.03409 -0.03613 -0.07210 12 4ZZ 0.05570 0.19216 0.16297 0.28330 -0.03568 13 4XY -0.00612 -0.11430 0.01456 0.26249 0.02212 14 4XZ 0.08632 0.09054 0.10675 0.01437 -0.06951 15 4YZ 0.13211 -0.16766 0.36419 0.03459 -0.02349 16 2 C 1S -0.02080 0.00899 0.01306 0.01184 -0.00027 17 2S -0.21992 -0.14957 0.42534 -0.02975 -0.08274 18 2PX 0.01521 -0.10631 0.05177 -0.04972 -0.09434 19 2PY -0.08120 0.01640 -0.17794 0.05551 -0.03132 20 2PZ 0.16262 -0.16059 0.07981 -0.02028 -0.01122 21 3S 1.44352 0.16248 -1.04338 -0.80905 0.31517 22 3PX 0.51008 0.19224 0.05037 0.53062 0.05494 23 3PY -0.00106 -0.12642 1.24071 0.64345 -0.40452 24 3PZ 0.64827 0.22731 -0.24998 -0.03756 -0.19168 25 4XX 0.03784 0.00100 0.03388 -0.00854 0.15847 26 4YY -0.00276 -0.04592 -0.07289 0.12202 -0.12132 27 4ZZ 0.01918 0.08861 0.02352 -0.11661 0.04450 28 4XY -0.13163 -0.12402 -0.15876 -0.36406 -0.14612 29 4XZ -0.14237 0.04014 -0.01919 0.33723 -0.15204 30 4YZ -0.03694 -0.24391 0.06031 -0.09706 0.01489 31 3 C 1S 0.02086 0.00889 0.01302 -0.01184 -0.00030 32 2S 0.21948 -0.15053 0.42501 0.02938 -0.08298 33 2PX -0.01585 -0.10622 0.05181 0.04976 -0.09434 34 2PY -0.08118 -0.01607 0.17811 0.05537 0.03116 35 2PZ -0.16370 -0.15979 0.07984 0.02011 -0.01127 36 3S -1.44423 0.16998 -1.04002 0.80966 0.31639 37 3PX -0.50882 0.19481 0.05049 -0.53059 0.05452 38 3PY -0.00417 0.12682 -1.23971 0.64378 0.40526 39 3PZ -0.64776 0.23075 -0.24799 0.03779 -0.19198 40 4XX -0.03795 0.00120 0.03392 0.00831 0.15840 41 4YY 0.00248 -0.04561 -0.07299 -0.12212 -0.12105 42 4ZZ -0.01868 0.08839 0.02367 0.11686 0.04431 43 4XY -0.13059 0.12459 0.15849 -0.36456 0.14591 44 4XZ 0.14301 0.03919 -0.01986 -0.33664 -0.15229 45 4YZ -0.03500 0.24428 -0.06011 -0.09678 -0.01493 46 4 C 1S -0.12521 -0.00003 -0.00838 0.00083 -0.00967 47 2S -1.56375 0.14557 -0.14056 0.27198 -0.08511 48 2PX -0.02237 0.05764 0.02205 -0.12185 0.03192 49 2PY 0.06273 0.22702 -0.09269 0.00463 0.05460 50 2PZ 0.12601 0.09360 0.00626 -0.05129 0.02296 51 3S 5.60584 -0.23894 0.61359 -0.87486 0.29348 52 3PX 0.03084 -0.14691 -0.25549 1.41147 -0.02896 53 3PY 0.91611 -0.25155 0.20095 -0.29286 -0.22990 54 3PZ -0.81807 0.02983 -0.31765 0.05443 0.08198 55 4XX -0.02062 0.10457 -0.10902 0.23045 0.11904 56 4YY 0.02650 -0.30976 -0.03450 0.03643 -0.07207 57 4ZZ -0.05406 0.19223 0.16311 -0.28346 -0.03577 58 4XY -0.00531 0.11457 -0.01422 0.26269 -0.02209 59 4XZ -0.08545 0.09094 0.10720 -0.01457 -0.06963 60 4YZ 0.13287 0.16723 -0.36429 0.03487 0.02332 61 5 H 1S 0.43486 0.00153 -0.03736 0.28153 -0.05722 62 2S 0.33042 0.06307 0.15429 0.34525 -0.13392 63 6 H 1S 0.40210 -0.04205 -0.08501 -0.20805 -0.09652 64 2S 0.24793 -0.03942 -0.04012 -0.39233 -0.06906 65 7 H 1S -0.43474 0.00374 -0.03715 -0.28134 -0.05746 66 2S -0.33061 0.06476 0.15441 -0.34542 -0.13436 67 8 H 1S -0.40238 -0.03992 -0.08421 0.20831 -0.09659 68 2S -0.24806 -0.03819 -0.03921 0.39231 -0.06889 69 9 C 1S 0.00439 0.00093 -0.01068 -0.00720 0.01815 70 2S -0.02480 -0.01274 -0.11727 -0.15410 0.34211 71 2PX 0.00460 -0.01384 -0.05847 0.03459 0.09219 72 2PY 0.10182 0.04633 0.07230 0.00399 0.02084 73 2PZ -0.09582 -0.03123 -0.02685 -0.01805 0.19951 74 3S 0.55793 0.01934 -0.05550 0.62416 -0.43588 75 3PX 0.66904 0.11172 0.00030 0.02061 -0.01801 76 3PY -0.83919 -0.08579 -0.39862 -0.30245 -0.01225 77 3PZ 0.98698 0.07550 0.28692 0.09377 -0.18405 78 4XX -0.00603 0.01910 0.05974 -0.01985 -0.08690 79 4YY -0.01853 0.02050 -0.03287 0.00552 0.11525 80 4ZZ 0.08131 -0.05445 -0.03544 0.03312 -0.06626 81 4XY -0.10646 -0.07365 -0.16387 -0.04417 0.20456 82 4XZ -0.09137 0.07393 -0.11044 0.00132 -0.13723 83 4YZ -0.02603 -0.05054 -0.00499 0.04278 0.26334 84 10 H 1S 0.17749 -0.04807 0.09544 -0.00911 0.26094 85 2S 0.60157 0.10058 0.21653 0.01269 -0.08154 86 11 C 1S -0.00438 0.00094 -0.01066 0.00722 0.01815 87 2S 0.02516 -0.01293 -0.11715 0.15400 0.34222 88 2PX -0.00500 -0.01377 -0.05841 -0.03450 0.09216 89 2PY 0.10171 -0.04689 -0.07248 0.00408 -0.02106 90 2PZ 0.09574 -0.03167 -0.02692 0.01811 0.19956 91 3S -0.56003 0.02215 -0.05582 -0.62385 -0.43771 92 3PX -0.66892 0.11476 0.00082 -0.02060 -0.01788 93 3PY -0.83839 0.08977 0.39911 -0.30284 0.01051 94 3PZ -0.98651 0.07994 0.28747 -0.09368 -0.18545 95 4XX 0.00621 0.01901 0.05964 0.01993 -0.08683 96 4YY 0.01852 0.02045 -0.03285 -0.00550 0.11492 97 4ZZ -0.08158 -0.05403 -0.03527 -0.03317 -0.06603 98 4XY -0.10585 0.07425 0.16397 -0.04428 -0.20426 99 4XZ 0.09138 0.07344 -0.11066 -0.00139 -0.13678 100 4YZ -0.02607 0.05063 0.00498 0.04247 -0.26333 101 12 H 1S -0.17718 -0.04736 0.09556 0.00929 0.26040 102 2S -0.60076 0.10336 0.21709 -0.01294 -0.08212 103 13 H 1S 0.13450 0.06170 -0.09444 0.13462 0.14740 104 2S 0.17743 -0.00757 -0.38261 0.15260 0.13392 105 14 H 1S -0.13490 0.06239 -0.09438 -0.13469 0.14756 106 2S -0.17855 -0.00673 -0.38269 -0.15253 0.13363 107 15 C 1S 0.01122 0.00159 0.00062 0.01332 0.01749 108 2S 0.12792 -0.04633 0.03937 -0.04283 0.13395 109 2PX -0.01429 0.02885 0.06885 -0.03675 0.04031 110 2PY 0.00410 -0.10433 -0.07958 -0.10492 0.01533 111 2PZ -0.01983 0.05762 0.12900 -0.06131 0.05686 112 3S -0.66224 0.03840 0.15134 -1.12858 -0.50269 113 3PX -0.42140 -0.01392 0.38233 -0.36588 -0.20997 114 3PY -0.18811 0.12033 0.49052 -0.44281 0.04630 115 3PZ -0.38518 -0.05012 0.43171 -0.50668 -0.15033 116 4XX -0.00192 -0.02480 0.17809 -0.03279 0.00848 117 4YY -0.01825 0.17842 -0.02478 -0.12596 0.01555 118 4ZZ -0.02532 -0.15684 -0.15841 0.13246 0.04048 119 4XY -0.03936 0.08703 0.00662 0.05167 0.00703 120 4XZ 0.11738 -0.11016 -0.22741 0.01523 -0.28995 121 4YZ 0.01837 0.01881 -0.20122 -0.00347 -0.00605 122 16 H 1S -0.12055 0.05703 0.39231 -0.13927 0.12555 123 2S -0.17639 0.00049 0.22474 -0.18615 -0.04284 124 17 C 1S -0.01123 0.00164 0.00062 -0.01334 0.01748 125 2S -0.12847 -0.04586 0.03931 0.04242 0.13397 126 2PX 0.01446 0.02870 0.06878 0.03657 0.04034 127 2PY 0.00520 0.10432 0.07956 -0.10487 -0.01545 128 2PZ 0.02028 0.05745 0.12892 0.06123 0.05691 129 3S 0.66270 0.03590 0.15279 1.12938 -0.50147 130 3PX 0.42225 -0.01569 0.38270 0.36595 -0.20943 131 3PY -0.19037 -0.12003 -0.49100 -0.44202 -0.04680 132 3PZ 0.38629 -0.05158 0.43290 0.50684 -0.14951 133 4XX 0.00197 -0.02470 0.17818 0.03253 0.00846 134 4YY 0.01947 0.17831 -0.02449 0.12612 0.01563 135 4ZZ 0.02400 -0.15706 -0.15883 -0.13247 0.04042 136 4XY -0.04045 -0.08690 -0.00664 0.05156 -0.00707 137 4XZ -0.11803 -0.10951 -0.22728 -0.01462 -0.29007 138 4YZ 0.01853 -0.01920 0.20105 -0.00375 0.00606 139 18 H 1S 0.12144 0.05655 0.39245 0.13881 0.12581 140 2S 0.17723 -0.00021 0.22501 0.18600 -0.04261 141 19 O 1S -0.01609 0.02683 0.00079 -0.00055 0.00939 142 2S -0.12796 0.43396 0.07319 0.01516 0.12931 143 2PX -0.01724 0.01199 -0.05327 -0.01838 0.00223 144 2PY 0.04210 0.02607 0.06272 0.00845 0.03881 145 2PZ 0.02562 -0.01229 0.00887 0.00864 0.05840 146 3S 0.75092 -1.42104 -0.10861 0.04189 -0.41748 147 3PX -0.02020 -0.14212 -0.02435 -0.00773 0.09674 148 3PY 0.13154 -0.46550 -0.19560 0.00555 -0.16510 149 3PZ 0.02598 -0.09732 -0.15993 -0.01412 -0.09796 150 4XX 0.00911 0.05153 -0.01738 -0.02086 0.00725 151 4YY -0.16050 0.18266 -0.03374 0.01694 0.08582 152 4ZZ 0.01580 0.03319 0.09921 0.00419 0.00929 153 4XY 0.02342 -0.06695 0.12527 -0.00407 0.02779 154 4XZ 0.13646 0.16367 0.01419 0.05725 -0.07942 155 4YZ 0.05592 0.10438 -0.00212 0.01786 -0.15693 156 20 O 1S 0.01602 0.02675 0.00077 0.00054 0.00938 157 2S 0.12729 0.43339 0.07294 -0.01547 0.12949 158 2PX 0.01716 0.01193 -0.05322 0.01835 0.00217 159 2PY 0.04202 -0.02631 -0.06274 0.00850 -0.03911 160 2PZ -0.02555 -0.01212 0.00893 -0.00861 0.05849 161 3S -0.74821 -1.41757 -0.10782 -0.04098 -0.41779 162 3PX 0.01977 -0.14235 -0.02444 0.00814 0.09703 163 3PY 0.13126 0.46485 0.19540 0.00510 0.16566 164 3PZ -0.02661 -0.09739 -0.15997 0.01427 -0.09817 165 4XX -0.00937 0.05153 -0.01736 0.02090 0.00739 166 4YY 0.16002 0.18180 -0.03402 -0.01702 0.08527 167 4ZZ -0.01561 0.03342 0.09928 -0.00433 0.00969 168 4XY 0.02313 0.06680 -0.12534 -0.00418 -0.02822 169 4XZ -0.13659 0.16441 0.01434 -0.05736 -0.07914 170 4YZ 0.05571 -0.10464 0.00216 0.01810 0.15663 171 21 C 1S 0.00003 -0.02976 0.01145 0.00001 -0.03005 172 2S 0.00043 -0.45850 0.14945 0.00017 -0.28459 173 2PX 0.00002 0.02919 -0.09251 0.00001 0.07304 174 2PY 0.10026 -0.00025 -0.00008 0.01889 -0.00002 175 2PZ -0.00008 -0.06274 -0.04586 0.00005 0.02808 176 3S -0.00134 1.87803 0.00917 -0.00088 0.93795 177 3PX 0.00014 -0.31816 0.12492 -0.00010 -0.72127 178 3PY 0.19512 -0.00059 -0.00007 -0.01322 -0.00025 179 3PZ 0.00031 -0.47315 0.13211 0.00029 0.04952 180 4XX -0.00003 0.03861 -0.15258 0.00002 0.15345 181 4YY 0.00023 0.15515 0.19578 -0.00014 -0.39587 182 4ZZ -0.00020 -0.17950 -0.04510 0.00012 0.27175 183 4XY -0.09808 0.00025 -0.00004 -0.03604 0.00013 184 4XZ -0.00034 0.05054 -0.12549 0.00002 0.20778 185 4YZ 0.00604 -0.00004 -0.00005 0.06803 0.00021 186 22 H 1S 0.00006 -0.20712 0.07898 0.00014 -0.03273 187 2S 0.00020 -0.14020 -0.06816 0.00018 0.20166 188 23 H 1S 0.00003 -0.00293 0.01399 -0.00011 -0.36275 189 2S 0.00031 -0.09468 -0.09017 0.00008 -0.08663 136 137 138 139 140 V V V V V Eigenvalues -- 1.88534 1.90843 1.93559 1.95825 1.97652 1 1 C 1S -0.03185 0.03097 0.00557 -0.00096 -0.01530 2 2S -0.31297 -0.12503 -0.24103 0.14930 -0.04498 3 2PX -0.02999 0.00915 -0.06667 0.02872 -0.05575 4 2PY 0.00266 0.08243 0.11097 -0.10584 -0.05543 5 2PZ 0.01178 0.02286 0.01432 -0.08724 0.03114 6 3S 1.12399 -0.29449 0.18917 -0.13737 0.32599 7 3PX 0.19286 -0.10151 -0.10155 -0.52065 0.16789 8 3PY -0.21041 -0.29204 -0.05822 0.60646 0.18202 9 3PZ -0.16953 -0.03780 0.05720 0.36534 -0.12769 10 4XX 0.01130 -0.29046 -0.00270 0.07569 0.10343 11 4YY 0.02369 0.32131 0.22698 0.05307 -0.18761 12 4ZZ -0.03332 -0.02361 -0.18594 -0.16065 0.08907 13 4XY 0.01939 -0.13201 -0.24642 0.05113 -0.00633 14 4XZ -0.06190 0.21202 -0.09381 -0.16643 -0.05286 15 4YZ 0.00765 -0.04132 0.01606 -0.30089 -0.03008 16 2 C 1S -0.00093 0.00088 -0.00047 0.02235 0.00853 17 2S 0.06234 -0.07413 -0.00442 0.45052 -0.14050 18 2PX 0.02036 0.03819 -0.06485 0.04112 0.10327 19 2PY 0.06494 -0.02097 -0.06610 -0.15558 0.12420 20 2PZ -0.04863 -0.01931 0.02251 0.05154 0.06919 21 3S -0.27048 -0.14533 0.11454 -1.31169 -0.14594 22 3PX -0.18415 0.20298 0.21473 0.07959 -0.23909 23 3PY -0.21592 0.34608 -0.24139 -0.16990 -0.17836 24 3PZ -0.03405 0.25666 -0.17190 -0.13931 -0.16051 25 4XX -0.03788 -0.09750 0.18791 0.25799 -0.00256 26 4YY 0.10522 -0.03098 -0.08149 -0.40735 0.00075 27 4ZZ -0.08166 0.07860 -0.04237 0.09305 -0.03771 28 4XY 0.04928 -0.01386 -0.29694 -0.13415 0.06834 29 4XZ 0.01247 0.25126 -0.00975 0.11370 0.09541 30 4YZ 0.07509 -0.04719 0.10370 0.15508 0.06293 31 3 C 1S 0.00094 0.00089 -0.00047 -0.02236 0.00857 32 2S -0.06228 -0.07431 -0.00395 -0.45036 -0.14044 33 2PX -0.02055 0.03810 -0.06478 -0.04139 0.10333 34 2PY 0.06497 0.02099 0.06637 -0.15533 -0.12429 35 2PZ 0.04863 -0.01935 0.02274 -0.05154 0.06894 36 3S 0.27075 -0.14502 0.11390 1.31216 -0.14659 37 3PX 0.18384 0.20377 0.21454 -0.07875 -0.23991 38 3PY -0.21434 -0.34624 0.24226 -0.16941 0.17838 39 3PZ 0.03350 0.25730 -0.17321 0.13965 -0.15986 40 4XX 0.03834 -0.09751 0.18861 -0.25765 -0.00307 41 4YY -0.10532 -0.03099 -0.08218 0.40732 0.00071 42 4ZZ 0.08155 0.07865 -0.04247 -0.09317 -0.03716 43 4XY 0.04965 0.01436 0.29703 -0.13373 -0.06850 44 4XZ -0.01310 0.25151 -0.00986 -0.11378 0.09538 45 4YZ 0.07507 0.04766 -0.10452 0.15462 -0.06231 46 4 C 1S 0.03179 0.03105 0.00551 0.00099 -0.01528 47 2S 0.31290 -0.12455 -0.24070 -0.14970 -0.04570 48 2PX 0.03003 0.00940 -0.06671 -0.02877 -0.05581 49 2PY 0.00284 -0.08240 -0.11082 -0.10611 0.05541 50 2PZ -0.01176 0.02301 0.01397 0.08732 0.03154 51 3S -1.12297 -0.29695 0.18974 0.13694 0.32665 52 3PX -0.19264 -0.10309 -0.10221 0.52020 0.16950 53 3PY -0.21122 0.29167 0.05728 0.60692 -0.18175 54 3PZ 0.16981 -0.03766 0.05856 -0.36545 -0.12907 55 4XX -0.01066 -0.29072 -0.00248 -0.07577 0.10334 56 4YY -0.02418 0.32134 0.22734 -0.05258 -0.18776 57 4ZZ 0.03319 -0.02338 -0.18663 0.16032 0.08940 58 4XY 0.01921 0.13183 0.24588 0.05160 0.00706 59 4XZ 0.06149 0.21228 -0.09471 0.16636 -0.05241 60 4YZ 0.00769 0.04111 -0.01569 -0.30063 0.03014 61 5 H 1S -0.12410 0.25352 0.17376 0.12608 -0.08065 62 2S -0.13153 -0.00182 -0.06368 -0.03137 -0.07958 63 6 H 1S -0.09062 0.22361 -0.12131 -0.12740 -0.08446 64 2S 0.01339 -0.03376 -0.02085 -0.28877 0.07742 65 7 H 1S 0.12359 0.25407 0.17382 -0.12565 -0.08095 66 2S 0.13136 -0.00125 -0.06394 0.03135 -0.07973 67 8 H 1S 0.09014 0.22373 -0.12180 0.12732 -0.08403 68 2S -0.01346 -0.03403 -0.02140 0.28875 0.07800 69 9 C 1S -0.00835 0.01018 -0.00142 -0.01406 -0.00143 70 2S -0.12221 0.02907 0.13446 -0.13303 0.21297 71 2PX 0.01875 0.08764 -0.07043 0.06235 0.12020 72 2PY 0.18558 -0.00114 0.00903 -0.04379 0.02226 73 2PZ 0.02122 0.05430 -0.04892 -0.02426 0.07430 74 3S -0.22267 0.09931 -0.25546 0.61303 0.16965 75 3PX 0.07297 -0.01365 0.06494 0.08283 -0.17729 76 3PY 0.80610 0.07411 0.03976 0.01455 0.29360 77 3PZ -0.63153 0.06499 -0.25041 0.35307 -0.34397 78 4XX 0.00749 0.04181 -0.13773 -0.01678 -0.10791 79 4YY -0.04542 0.02476 0.08105 0.04662 0.10557 80 4ZZ 0.03297 -0.02759 0.00744 0.00824 -0.01170 81 4XY -0.27369 0.03967 0.00617 -0.03154 -0.09382 82 4XZ 0.17040 -0.17981 0.14913 -0.05847 -0.22178 83 4YZ -0.05611 0.13136 -0.22143 0.02787 -0.22534 84 10 H 1S -0.36604 0.12211 -0.22670 -0.01857 -0.25874 85 2S -0.35120 -0.04435 0.01585 0.05899 -0.19289 86 11 C 1S 0.00835 0.01018 -0.00142 0.01405 -0.00145 87 2S 0.12262 0.02889 0.13484 0.13302 0.21208 88 2PX -0.01877 0.08771 -0.07045 -0.06266 0.12023 89 2PY 0.18554 0.00139 -0.00901 -0.04380 -0.02233 90 2PZ -0.02109 0.05422 -0.04891 0.02404 0.07418 91 3S 0.22224 0.10100 -0.25695 -0.61357 0.17190 92 3PX -0.07306 -0.01360 0.06524 -0.08262 -0.17775 93 3PY 0.80621 -0.07235 -0.04063 0.01441 -0.29339 94 3PZ 0.63084 0.06630 -0.25032 -0.35344 -0.34354 95 4XX -0.00759 0.04183 -0.13787 0.01648 -0.10767 96 4YY 0.04543 0.02470 0.08128 -0.04645 0.10556 97 4ZZ -0.03300 -0.02748 0.00735 -0.00821 -0.01194 98 4XY -0.27406 -0.03998 -0.00622 -0.03149 0.09391 99 4XZ -0.17021 -0.18009 0.14905 0.05918 -0.22170 100 4YZ -0.05635 -0.13156 0.22151 0.02833 0.22527 101 12 H 1S 0.36617 0.12264 -0.22670 0.01808 -0.25895 102 2S 0.35107 -0.04373 0.01586 -0.05882 -0.19294 103 13 H 1S 0.00748 -0.00972 0.16470 -0.51572 0.04245 104 2S -0.15074 -0.14789 0.07192 -0.05845 0.06099 105 14 H 1S -0.00702 -0.00966 0.16385 0.51603 0.04243 106 2S 0.15137 -0.14769 0.07171 0.05859 0.06080 107 15 C 1S -0.00127 -0.01174 0.00808 0.00054 0.00030 108 2S 0.06166 -0.33182 -0.05960 0.08533 0.04707 109 2PX 0.03107 -0.04510 0.02088 0.05797 0.01292 110 2PY 0.04206 -0.10023 -0.08212 -0.17764 0.07770 111 2PZ 0.02367 0.00552 0.01650 0.05971 0.00769 112 3S 0.13724 0.61192 -0.13713 -0.17722 -0.20514 113 3PX 0.05575 0.25419 -0.13862 -0.34536 0.05856 114 3PY 0.15312 0.10525 0.10855 0.33935 -0.04991 115 3PZ 0.19315 0.21527 -0.02327 -0.46795 0.09384 116 4XX -0.01897 -0.15557 -0.20998 0.10422 0.10930 117 4YY 0.03066 0.21562 0.20234 -0.01430 -0.12295 118 4ZZ 0.00122 -0.14532 0.00763 -0.05833 0.00005 119 4XY -0.03814 -0.03268 0.01389 0.09672 -0.19648 120 4XZ -0.06285 0.12713 -0.14354 0.11600 0.04830 121 4YZ -0.01228 -0.14883 -0.00733 0.15056 -0.20367 122 16 H 1S 0.10300 0.10263 0.07342 -0.19713 0.17359 123 2S 0.07090 0.01808 -0.02617 -0.03621 0.02144 124 17 C 1S 0.00131 -0.01173 0.00807 -0.00053 0.00030 125 2S -0.06103 -0.33213 -0.05904 -0.08555 0.04661 126 2PX -0.03093 -0.04521 0.02116 -0.05794 0.01275 127 2PY 0.04190 0.10041 0.08227 -0.17740 -0.07769 128 2PZ -0.02358 0.00531 0.01676 -0.05962 0.00757 129 3S -0.13889 0.61163 -0.13681 0.17749 -0.20432 130 3PX -0.05649 0.25408 -0.13884 0.34491 0.05887 131 3PY 0.15312 -0.10501 -0.10888 0.33959 0.04963 132 3PZ -0.19388 0.21510 -0.02365 0.46750 0.09436 133 4XX 0.01917 -0.15556 -0.20977 -0.10490 0.10927 134 4YY -0.03086 0.21560 0.20253 0.01514 -0.12280 135 4ZZ -0.00103 -0.14535 0.00734 0.05816 -0.00010 136 4XY -0.03808 0.03257 -0.01396 0.09629 0.19635 137 4XZ 0.06219 0.12724 -0.14354 -0.11632 0.04822 138 4YZ -0.01242 0.14858 0.00681 0.15025 0.20398 139 18 H 1S -0.10289 0.10241 0.07328 0.19688 0.17363 140 2S -0.07106 0.01800 -0.02619 0.03608 0.02160 141 19 O 1S -0.01508 0.01041 -0.01790 -0.01367 -0.01445 142 2S 0.01763 0.27007 -0.24386 0.03163 0.28925 143 2PX -0.00856 -0.05246 0.06140 0.03507 -0.05771 144 2PY 0.21166 0.03285 -0.02581 0.07720 0.09305 145 2PZ 0.05543 -0.00182 -0.07256 0.09202 -0.13601 146 3S 0.17683 -0.76204 0.83157 0.28325 -0.27755 147 3PX 0.05455 0.15240 -0.20874 -0.15308 -0.06842 148 3PY -0.29767 -0.19226 0.27859 -0.07016 -0.02815 149 3PZ -0.14132 -0.01432 0.20875 -0.18046 0.27637 150 4XX 0.07839 0.05585 -0.05232 -0.00817 -0.03652 151 4YY -0.44195 0.11088 -0.10655 -0.08129 0.07370 152 4ZZ 0.29935 -0.01649 0.01162 0.03808 0.05509 153 4XY 0.24531 0.00672 -0.11398 -0.05710 -0.15938 154 4XZ 0.17117 -0.00804 -0.07744 0.04338 -0.21503 155 4YZ 0.12712 -0.06811 0.13201 -0.02400 0.12376 156 20 O 1S 0.01509 0.01042 -0.01791 0.01362 -0.01443 157 2S -0.01767 0.26984 -0.24340 -0.03285 0.28854 158 2PX 0.00858 -0.05243 0.06140 -0.03494 -0.05784 159 2PY 0.21166 -0.03255 0.02558 0.07733 -0.09275 160 2PZ -0.05545 -0.00189 -0.07235 -0.09210 -0.13636 161 3S -0.17689 -0.76168 0.83104 -0.27977 -0.27658 162 3PX -0.05451 0.15216 -0.20859 0.15282 -0.06846 163 3PY -0.29763 0.19173 -0.27819 -0.07117 0.02778 164 3PZ 0.14145 -0.01415 0.20847 0.18081 0.27685 165 4XX -0.07851 0.05573 -0.05238 0.00810 -0.03661 166 4YY 0.44217 0.11143 -0.10663 0.08081 0.07367 167 4ZZ -0.29943 -0.01694 0.01186 -0.03820 0.05502 168 4XY 0.24513 -0.00646 0.11411 -0.05717 0.15882 169 4XZ -0.17133 -0.00823 -0.07727 -0.04336 -0.21508 170 4YZ 0.12684 0.06819 -0.13190 -0.02414 -0.12411 171 21 C 1S -0.00001 -0.01995 0.01313 0.00004 -0.02276 172 2S -0.00012 -0.21828 0.13205 0.00041 -0.06189 173 2PX 0.00005 0.01870 0.04904 0.00003 -0.00806 174 2PY 0.04623 -0.00003 0.00016 -0.10064 -0.00032 175 2PZ 0.00001 -0.00156 -0.00198 0.00008 -0.03357 176 3S 0.00029 0.83188 -0.80845 -0.00210 0.47157 177 3PX -0.00026 -0.40649 0.51724 0.00062 0.37558 178 3PY 0.19173 0.00003 0.00001 0.04581 0.00015 179 3PZ -0.00007 -0.04819 -0.11538 0.00027 -0.39537 180 4XX 0.00011 0.08992 0.10183 -0.00010 0.28098 181 4YY -0.00024 -0.16363 -0.00991 0.00009 -0.30438 182 4ZZ 0.00013 0.09572 -0.09594 -0.00003 0.02636 183 4XY -0.05573 0.00004 0.00016 -0.16898 -0.00034 184 4XZ 0.00015 0.10494 -0.11033 -0.00010 -0.07869 185 4YZ -0.10777 -0.00007 0.00013 -0.09134 -0.00034 186 22 H 1S -0.00004 -0.05471 -0.13275 0.00020 -0.38087 187 2S 0.00007 0.06048 -0.06752 0.00003 -0.19191 188 23 H 1S -0.00009 -0.16473 0.21636 0.00023 0.02253 189 2S -0.00001 -0.10744 0.17346 0.00020 0.12472 141 142 143 144 145 V V V V V Eigenvalues -- 1.97839 1.98100 2.00053 2.01936 2.04162 1 1 C 1S 0.01829 -0.02091 0.01872 -0.00579 0.00656 2 2S -0.03580 0.17792 0.10150 -0.02118 -0.13108 3 2PX 0.02013 -0.00578 0.00914 -0.03793 0.01764 4 2PY -0.03410 0.02562 -0.06332 0.02075 -0.02100 5 2PZ 0.08727 -0.14467 0.05683 -0.00174 0.07402 6 3S -0.33616 0.09133 -0.61302 0.16341 -0.07759 7 3PX 0.13701 -0.39086 0.03429 -0.06071 0.12366 8 3PY 0.28768 -0.07502 0.01311 -0.01444 0.08593 9 3PZ -0.18044 0.39688 0.17318 -0.07501 0.00366 10 4XX 0.01290 0.06820 -0.03365 0.02161 -0.05655 11 4YY -0.05047 0.06878 -0.00808 -0.03815 0.05095 12 4ZZ 0.04598 -0.16839 0.06967 0.01602 0.03167 13 4XY -0.18545 0.21298 -0.05158 -0.10335 0.03727 14 4XZ 0.09531 -0.20502 0.01134 -0.03189 0.00576 15 4YZ -0.08437 -0.01035 -0.10399 0.04263 -0.13141 16 2 C 1S 0.02256 -0.02575 -0.01446 -0.00221 -0.00016 17 2S 0.24380 -0.15843 -0.71224 0.00304 -0.31254 18 2PX 0.03040 0.00240 0.05462 0.04535 -0.01672 19 2PY -0.04114 -0.00869 0.15636 0.01487 0.08937 20 2PZ -0.06819 0.13004 0.08275 0.04350 -0.02948 21 3S -0.71661 0.76402 1.44937 -0.11378 0.58123 22 3PX -0.14928 0.12300 -0.01440 -0.00472 -0.12300 23 3PY -0.17854 -0.02019 -0.63492 0.17821 -0.64164 24 3PZ 0.23814 -0.47583 -0.12719 -0.17878 0.01709 25 4XX -0.02582 0.15891 0.02142 -0.03437 0.00173 26 4YY -0.19707 0.07243 -0.15597 0.05890 -0.07018 27 4ZZ 0.20238 -0.23428 0.14169 -0.05447 0.11669 28 4XY -0.03841 -0.02529 0.10316 -0.07691 -0.00344 29 4XZ 0.01685 -0.02121 0.03524 0.07358 -0.00934 30 4YZ -0.14835 0.26448 0.05136 0.06665 0.00907 31 3 C 1S -0.02255 0.02576 -0.01440 -0.00222 -0.00016 32 2S -0.24481 0.15962 -0.71196 0.00287 -0.31249 33 2PX -0.03005 -0.00266 0.05458 0.04535 -0.01673 34 2PY -0.04159 -0.00838 -0.15630 -0.01494 -0.08938 35 2PZ 0.06838 -0.13019 0.08253 0.04348 -0.02946 36 3S 0.71742 -0.76574 1.44814 -0.11351 0.58106 37 3PX 0.14858 -0.12259 -0.01472 -0.00492 -0.12308 38 3PY -0.17799 -0.02039 0.63546 -0.17855 0.64190 39 3PZ -0.23814 0.47582 -0.12644 -0.17870 0.01679 40 4XX 0.02561 -0.15865 0.02123 -0.03458 0.00176 41 4YY 0.19677 -0.07198 -0.15642 0.05913 -0.07032 42 4ZZ -0.20202 0.23369 0.14238 -0.05448 0.11680 43 4XY -0.03904 -0.02469 -0.10304 0.07680 0.00345 44 4XZ -0.01655 0.02101 0.03528 0.07351 -0.00935 45 4YZ -0.14867 0.26466 -0.05046 -0.06665 -0.00889 46 4 C 1S -0.01829 0.02087 0.01877 -0.00580 0.00656 47 2S 0.03583 -0.17821 0.10100 -0.02144 -0.13110 48 2PX -0.02017 0.00573 0.00917 -0.03799 0.01767 49 2PY -0.03395 0.02551 0.06342 -0.02083 0.02109 50 2PZ -0.08709 0.14452 0.05720 -0.00167 0.07405 51 3S 0.33600 -0.09018 -0.61364 0.16419 -0.07773 52 3PX -0.13665 0.39078 0.03507 -0.06027 0.12371 53 3PY 0.28748 -0.07514 -0.01338 0.01484 -0.08612 54 3PZ 0.18001 -0.39687 0.17237 -0.07531 0.00361 55 4XX -0.01292 -0.06798 -0.03376 0.02153 -0.05656 56 4YY 0.04986 -0.06844 -0.00816 -0.03816 0.05105 57 4ZZ -0.04533 0.16781 0.06995 0.01615 0.03156 58 4XY -0.18569 0.21320 0.05221 0.10337 -0.03721 59 4XZ -0.09512 0.20477 0.01176 -0.03190 0.00578 60 4YZ -0.08423 -0.01029 0.10406 -0.04271 0.13144 61 5 H 1S 0.00105 0.01211 0.10605 0.03101 0.01848 62 2S 0.00993 0.11439 0.02938 0.04751 -0.10340 63 6 H 1S 0.08816 -0.16798 0.05718 -0.08969 0.07403 64 2S 0.02302 -0.12202 0.03635 0.02506 0.02165 65 7 H 1S -0.00109 -0.01224 0.10608 0.03088 0.01850 66 2S -0.01003 -0.11463 0.02919 0.04746 -0.10351 67 8 H 1S -0.08804 0.16771 0.05751 -0.08965 0.07405 68 2S -0.02280 0.12191 0.03659 0.02525 0.02164 69 9 C 1S -0.01337 0.01656 0.00851 0.00492 0.00219 70 2S -0.43925 0.26911 -0.04362 0.16502 0.30813 71 2PX 0.01037 -0.12695 -0.12071 -0.04867 -0.03434 72 2PY 0.04898 0.03978 0.09396 -0.20072 -0.19565 73 2PZ -0.08633 -0.02114 -0.04851 0.05662 -0.01682 74 3S 1.16979 -1.14776 -0.52616 -0.21002 -0.08154 75 3PX -0.05285 0.25809 0.27763 0.15622 0.01627 76 3PY -0.20574 -0.00925 -0.39396 0.09618 0.43804 77 3PZ 0.30907 -0.16807 0.07138 0.09108 -0.23724 78 4XX 0.08935 -0.08039 -0.09523 0.33021 0.02761 79 4YY -0.07781 -0.05525 0.18172 -0.35607 -0.29931 80 4ZZ -0.00966 0.07444 -0.14896 0.05712 0.28477 81 4XY -0.12906 0.00442 0.07238 0.12482 -0.02139 82 4XZ 0.08374 0.09711 0.23348 0.06507 0.17918 83 4YZ 0.02002 -0.02353 0.11057 0.25492 -0.18329 84 10 H 1S -0.09626 0.07493 0.16464 0.28133 -0.27940 85 2S 0.04950 0.07079 0.21029 -0.03584 -0.09326 86 11 C 1S 0.01337 -0.01657 0.00847 0.00492 0.00219 87 2S 0.43948 -0.26893 -0.04442 0.16488 0.30810 88 2PX -0.01016 0.12700 -0.12053 -0.04874 -0.03435 89 2PY 0.04887 0.03990 -0.09398 0.20075 0.19561 90 2PZ 0.08645 0.02114 -0.04852 0.05655 -0.01690 91 3S -1.16945 1.14783 -0.52382 -0.20927 -0.08157 92 3PX 0.05261 -0.25841 0.27695 0.15642 0.01612 93 3PY -0.20626 -0.00954 0.39381 -0.09580 -0.43820 94 3PZ -0.30951 0.16773 0.07128 0.09128 -0.23704 95 4XX -0.08959 0.08031 -0.09496 0.33035 0.02763 96 4YY 0.07817 0.05510 0.18163 -0.35627 -0.29919 97 4ZZ 0.00948 -0.07418 -0.14909 0.05720 0.28465 98 4XY -0.12893 0.00441 -0.07224 -0.12467 0.02155 99 4XZ -0.08409 -0.09723 0.23367 0.06520 0.17908 100 4YZ 0.02022 -0.02332 -0.11074 -0.25470 0.18361 101 12 H 1S 0.09594 -0.07526 0.16431 0.28138 -0.27942 102 2S -0.04977 -0.07102 0.21007 -0.03582 -0.09326 103 13 H 1S -0.26788 0.11287 0.07327 -0.05718 0.14416 104 2S -0.08954 0.06227 0.06750 -0.07638 0.16294 105 14 H 1S 0.26791 -0.11280 0.07274 -0.05687 0.14400 106 2S 0.08967 -0.06221 0.06723 -0.07639 0.16286 107 15 C 1S 0.00031 -0.00209 0.01314 -0.00284 0.01247 108 2S -0.16985 0.20775 0.04763 -0.06067 0.08292 109 2PX -0.04758 0.07196 -0.00701 -0.02301 0.00574 110 2PY -0.10063 0.07432 0.11719 0.01899 0.06560 111 2PZ -0.04825 0.07040 0.05063 0.02868 0.03873 112 3S 0.34363 -0.15809 -0.65801 0.06095 -0.45315 113 3PX -0.01868 0.05780 -0.13789 0.11144 -0.18131 114 3PY 0.37526 -0.35139 -0.05315 0.05201 -0.10259 115 3PZ 0.00166 0.00255 -0.09397 0.08001 -0.20334 116 4XX 0.05234 -0.02174 0.08304 0.06103 0.03498 117 4YY -0.06016 0.07490 -0.10653 -0.08438 -0.02096 118 4ZZ 0.01107 -0.04633 0.05049 0.04576 0.01067 119 4XY 0.10973 -0.11561 -0.24352 -0.02828 -0.07996 120 4XZ 0.10221 -0.07798 -0.08635 0.00266 -0.14114 121 4YZ 0.01544 0.05121 -0.32332 -0.08100 -0.12299 122 16 H 1S -0.09588 0.05741 0.30297 0.06121 0.12977 123 2S 0.06189 -0.04340 -0.07945 0.02736 -0.10688 124 17 C 1S -0.00030 0.00208 0.01313 -0.00284 0.01247 125 2S 0.17011 -0.20789 0.04679 -0.06057 0.08280 126 2PX 0.04762 -0.07196 -0.00725 -0.02300 0.00573 127 2PY -0.10095 0.07457 -0.11690 -0.01909 -0.06552 128 2PZ 0.04840 -0.07056 0.05047 0.02869 0.03876 129 3S -0.34453 0.15888 -0.65612 0.06054 -0.45262 130 3PX 0.01881 -0.05792 -0.13759 0.11146 -0.18124 131 3PY 0.37554 -0.35158 0.05157 -0.05150 0.10206 132 3PZ -0.00173 -0.00240 -0.09354 0.08015 -0.20335 133 4XX -0.05183 0.02128 0.08309 0.06097 0.03499 134 4YY 0.05966 -0.07440 -0.10637 -0.08425 -0.02083 135 4ZZ -0.01111 0.04629 0.05028 0.04567 0.01054 136 4XY 0.11037 -0.11615 0.24320 0.02837 0.07983 137 4XZ -0.10219 0.07802 -0.08625 0.00252 -0.14114 138 4YZ 0.01621 0.05054 0.32347 0.08121 0.12298 139 18 H 1S 0.09658 -0.05807 0.30278 0.06135 0.12972 140 2S -0.06189 0.04344 -0.07913 0.02730 -0.10681 141 19 O 1S 0.00884 0.02005 -0.00313 0.02233 0.00280 142 2S -0.28742 0.06692 -0.39918 0.05205 0.17521 143 2PX -0.11685 -0.16966 0.06283 0.24740 0.05464 144 2PY -0.16444 -0.14939 -0.06934 0.00240 0.03525 145 2PZ -0.14118 -0.09150 0.01796 0.08269 0.12258 146 3S 0.50774 -0.47603 0.83367 -0.45884 -0.38177 147 3PX 0.01378 0.37185 -0.07054 -0.42613 -0.07589 148 3PY 0.19351 0.08961 0.17940 -0.20355 -0.08819 149 3PZ 0.14163 0.15570 0.01041 -0.01460 -0.29296 150 4XX -0.05240 -0.08597 0.01653 -0.09475 0.10439 151 4YY -0.00651 0.19267 -0.13261 -0.01321 0.09066 152 4ZZ -0.03967 -0.03415 -0.04865 0.18358 -0.14714 153 4XY 0.19155 0.04090 0.06280 -0.26874 0.02664 154 4XZ 0.03880 0.11397 0.08636 0.02826 -0.01751 155 4YZ 0.14715 0.09565 0.06431 0.06521 -0.22762 156 20 O 1S -0.00886 -0.02007 -0.00315 0.02232 0.00280 157 2S 0.28785 -0.06693 -0.39937 0.05201 0.17523 158 2PX 0.11670 0.16966 0.06290 0.24746 0.05467 159 2PY -0.16449 -0.14936 0.06923 -0.00236 -0.03519 160 2PZ 0.14100 0.09152 0.01792 0.08270 0.12260 161 3S -0.50816 0.47651 0.83439 -0.45853 -0.38190 162 3PX -0.01367 -0.37195 -0.07092 -0.42633 -0.07595 163 3PY 0.19345 0.08932 -0.17929 0.20338 0.08813 164 3PZ -0.14126 -0.15571 0.01035 -0.01472 -0.29298 165 4XX 0.05233 0.08584 0.01663 -0.09485 0.10445 166 4YY 0.00684 -0.19261 -0.13294 -0.01313 0.09074 167 4ZZ 0.03955 0.03417 -0.04852 0.18359 -0.14727 168 4XY 0.19163 0.04099 -0.06289 0.26873 -0.02664 169 4XZ -0.03920 -0.11416 0.08621 0.02800 -0.01752 170 4YZ 0.14698 0.09578 -0.06423 -0.06503 0.22750 171 21 C 1S -0.00001 0.00000 0.03153 -0.02236 -0.03147 172 2S -0.00012 0.00009 0.08924 0.02825 -0.02704 173 2PX -0.00001 -0.00007 0.09458 -0.04565 -0.12539 174 2PY 0.29310 0.18062 0.00004 0.00001 -0.00002 175 2PZ -0.00003 -0.00002 0.03843 -0.15601 -0.01709 176 3S 0.00027 -0.00016 -0.97358 0.82097 0.86607 177 3PX 0.00005 0.00015 0.03280 0.54374 -0.39842 178 3PY -0.16634 -0.14105 0.00003 -0.00002 0.00003 179 3PZ -0.00017 0.00001 0.15125 -0.47342 0.46212 180 4XX 0.00008 -0.00012 -0.04342 0.31216 -0.24928 181 4YY -0.00001 0.00010 0.15798 -0.06865 -0.06599 182 4ZZ -0.00007 0.00002 -0.12881 -0.19918 0.34020 183 4XY 0.39091 0.32586 0.00004 0.00008 -0.00010 184 4XZ -0.00009 -0.00019 0.10986 -0.11673 -0.35834 185 4YZ 0.41063 0.30403 0.00001 0.00009 0.00001 186 22 H 1S -0.00016 -0.00001 0.16953 -0.50493 0.10688 187 2S -0.00004 -0.00005 0.13285 -0.24565 0.04501 188 23 H 1S -0.00002 -0.00009 0.21892 0.19758 -0.60103 189 2S 0.00006 0.00013 0.00902 0.03175 -0.13659 146 147 148 149 150 V V V V V Eigenvalues -- 2.08891 2.12021 2.14082 2.16018 2.23015 1 1 C 1S -0.00782 0.01014 0.01555 -0.01197 -0.00446 2 2S 0.42792 0.26076 -0.19507 -0.04648 -0.11319 3 2PX -0.01441 -0.00895 0.02598 -0.02387 -0.03456 4 2PY -0.12059 -0.03421 0.08262 -0.03313 0.02771 5 2PZ -0.09782 -0.05375 0.09478 0.00021 0.00954 6 3S -0.16626 -0.44257 -0.12638 0.23910 0.51412 7 3PX 0.06203 0.09115 0.57222 -0.00731 0.04666 8 3PY 0.21720 0.15900 -0.09726 0.15061 -0.11314 9 3PZ 0.33228 0.00000 -0.17784 0.01209 -0.03853 10 4XX 0.41128 -0.14034 0.15260 0.01578 0.12142 11 4YY -0.21628 0.07216 0.17049 -0.06562 -0.01473 12 4ZZ -0.24218 0.03009 -0.24557 0.02984 -0.07177 13 4XY 0.00437 0.13825 0.42636 -0.10212 -0.10177 14 4XZ 0.03485 -0.05570 0.17102 -0.01761 -0.12095 15 4YZ 0.15238 -0.13874 -0.07750 -0.04718 0.00655 16 2 C 1S -0.00631 0.00566 -0.00621 0.00599 -0.00036 17 2S -0.02703 0.18615 0.02873 -0.13028 0.16867 18 2PX 0.11306 0.10395 0.02681 -0.00501 -0.01198 19 2PY -0.01543 0.04329 -0.03278 0.07843 -0.03853 20 2PZ 0.21727 0.01083 0.02867 -0.00452 0.02000 21 3S -0.13415 -0.69477 0.20366 -0.00829 -0.26114 22 3PX 0.16397 -0.42045 -0.44367 0.05188 0.04431 23 3PY 0.18491 0.14913 -0.35682 -0.25390 0.29861 24 3PZ -0.09347 0.06922 0.07528 -0.06399 -0.18505 25 4XX 0.19716 -0.22913 0.08150 0.02935 -0.14381 26 4YY -0.02405 0.09749 -0.17596 0.06590 0.14430 27 4ZZ -0.20293 0.06122 0.12666 -0.07169 -0.00875 28 4XY -0.04153 0.27314 0.16204 -0.11510 -0.07023 29 4XZ 0.10186 0.19407 -0.08322 0.06204 -0.02303 30 4YZ 0.09028 0.06872 -0.09280 0.05988 0.00253 31 3 C 1S -0.00634 -0.00565 -0.00624 0.00600 0.00035 32 2S -0.02753 -0.18565 0.02829 -0.13025 -0.16864 33 2PX 0.11298 -0.10398 0.02679 -0.00508 0.01197 34 2PY 0.01549 0.04342 0.03271 -0.07838 -0.03853 35 2PZ 0.21722 -0.01095 0.02864 -0.00450 -0.02004 36 3S -0.13299 0.69371 0.20502 -0.00852 0.26124 37 3PX 0.16429 0.42056 -0.44418 0.05232 -0.04425 38 3PY -0.18452 0.14812 0.35789 0.25355 0.29838 39 3PZ -0.09349 -0.06919 0.07491 -0.06440 0.18465 40 4XX 0.19725 0.22876 0.08163 0.02954 0.14365 41 4YY -0.02405 -0.09721 -0.17615 0.06586 -0.14403 42 4ZZ -0.20296 -0.06119 0.12672 -0.07179 0.00863 43 4XY 0.04173 0.27301 -0.16224 0.11545 -0.06999 44 4XZ 0.10183 -0.19429 -0.08319 0.06177 0.02314 45 4YZ -0.09045 0.06875 0.09303 -0.05993 0.00262 46 4 C 1S -0.00784 -0.01014 0.01554 -0.01201 0.00446 47 2S 0.42774 -0.26081 -0.19537 -0.04690 0.11308 48 2PX -0.01441 0.00897 0.02599 -0.02387 0.03456 49 2PY 0.12055 -0.03423 -0.08257 0.03310 0.02765 50 2PZ -0.09785 0.05373 0.09498 0.00020 -0.00956 51 3S -0.16589 0.44279 -0.12636 0.24071 -0.51388 52 3PX 0.06171 -0.09142 0.57258 -0.00747 -0.04656 53 3PY -0.21675 0.15921 0.09726 -0.15032 -0.11306 54 3PZ 0.33250 -0.00025 -0.17843 0.01205 0.03837 55 4XX 0.41119 0.14008 0.15302 0.01584 -0.12121 56 4YY -0.21637 -0.07217 0.17024 -0.06555 0.01470 57 4ZZ -0.24201 -0.02983 -0.24569 0.02975 0.07159 58 4XY -0.00424 0.13840 -0.42629 0.10237 -0.10189 59 4XZ 0.03474 0.05558 0.17097 -0.01758 0.12143 60 4YZ -0.15238 -0.13883 0.07743 0.04708 0.00673 61 5 H 1S -0.21127 0.04522 -0.40545 0.05420 -0.05627 62 2S -0.06028 0.05272 0.02614 -0.15324 -0.00847 63 6 H 1S -0.10241 0.12151 0.36355 -0.08135 -0.12638 64 2S -0.02387 -0.01792 0.17081 -0.01670 0.05209 65 7 H 1S -0.21118 -0.04507 -0.40557 0.05412 0.05608 66 2S -0.06024 -0.05262 0.02616 -0.15348 0.00853 67 8 H 1S -0.10250 -0.12156 0.36355 -0.08156 0.12661 68 2S -0.02401 0.01789 0.17100 -0.01675 -0.05207 69 9 C 1S 0.00260 -0.00053 0.00371 0.02931 -0.00924 70 2S 0.02965 -0.33206 0.22710 0.49888 -0.01134 71 2PX -0.07168 0.14982 -0.01847 0.01366 0.02897 72 2PY 0.00538 0.00778 -0.11554 -0.20716 -0.07000 73 2PZ -0.04596 -0.02250 0.03373 0.07229 0.00204 74 3S -0.18156 1.23264 -0.07162 -0.52614 0.67116 75 3PX 0.23753 -0.15625 -0.08346 -0.35567 0.19260 76 3PY -0.15440 -0.12915 0.30705 0.47155 -0.42089 77 3PZ 0.20190 0.63383 -0.20169 -0.40929 0.26710 78 4XX 0.01392 0.06118 0.04925 -0.15267 -0.09905 79 4YY -0.04354 -0.01530 -0.10315 -0.22265 0.06353 80 4ZZ 0.02232 0.09766 0.03659 0.42241 0.03393 81 4XY 0.05154 -0.05836 -0.05416 -0.03075 -0.19493 82 4XZ 0.02487 -0.41777 -0.01238 -0.16824 0.07725 83 4YZ 0.04533 0.00703 -0.01932 -0.00791 0.34118 84 10 H 1S 0.09718 0.04062 -0.07790 -0.13450 0.14453 85 2S 0.15455 0.04301 -0.09105 -0.18502 0.08737 86 11 C 1S 0.00262 0.00048 0.00369 0.02930 0.00924 87 2S 0.03006 0.33152 0.22706 0.49903 0.01114 88 2PX -0.07178 -0.14973 -0.01860 0.01343 -0.02894 89 2PY -0.00543 0.00762 0.11560 0.20716 -0.07009 90 2PZ -0.04591 0.02247 0.03365 0.07222 -0.00205 91 3S -0.18345 -1.23138 -0.07157 -0.52686 -0.67113 92 3PX 0.23753 0.15642 -0.08310 -0.35550 -0.19250 93 3PY 0.15394 -0.12941 -0.30715 -0.47177 -0.42079 94 3PZ 0.20102 -0.63350 -0.20168 -0.40955 -0.26696 95 4XX 0.01386 -0.06093 0.04921 -0.15270 0.09930 96 4YY -0.04359 0.01544 -0.10307 -0.22266 -0.06327 97 4ZZ 0.02236 -0.09809 0.03647 0.42231 -0.03443 98 4XY -0.05158 -0.05818 0.05418 0.03052 -0.19494 99 4XZ 0.02509 0.41786 -0.01199 -0.16781 -0.07729 100 4YZ -0.04524 0.00715 0.01940 0.00836 0.34125 101 12 H 1S 0.09712 -0.04069 -0.07798 -0.13459 -0.14445 102 2S 0.15437 -0.04311 -0.09108 -0.18506 -0.08738 103 13 H 1S 0.01154 0.04464 0.16807 0.02315 0.12654 104 2S -0.10632 -0.06183 0.15024 0.08952 0.03827 105 14 H 1S 0.01164 -0.04482 0.16783 0.02317 -0.12680 106 2S -0.10638 0.06153 0.15000 0.08964 -0.03837 107 15 C 1S -0.02420 0.00766 0.00693 0.00305 -0.00496 108 2S -0.50739 0.37225 -0.10818 0.03809 0.03609 109 2PX -0.05218 0.14156 -0.00793 0.00357 -0.00813 110 2PY -0.16461 0.05267 -0.06215 0.02746 0.07311 111 2PZ -0.06281 0.11547 -0.02158 0.00769 -0.03321 112 3S 0.61316 -0.94841 -0.35065 -0.08739 -0.28788 113 3PX 0.36088 -0.37279 -0.04530 -0.05113 0.09269 114 3PY 0.22675 -0.32722 0.19158 -0.08942 -0.22253 115 3PZ 0.36914 -0.32225 -0.14607 0.00198 -0.13516 116 4XX -0.07838 0.04194 0.05239 -0.01356 0.09953 117 4YY 0.24071 0.11402 0.18205 -0.03681 0.03277 118 4ZZ -0.22857 -0.11376 -0.25478 0.06711 -0.18352 119 4XY -0.17186 0.08368 -0.04920 -0.05164 0.09621 120 4XZ 0.21395 -0.18801 -0.15461 0.01408 0.06078 121 4YZ -0.07733 -0.08037 0.00140 -0.06116 -0.18875 122 16 H 1S 0.09184 0.09749 0.14131 0.02331 0.04700 123 2S 0.12195 -0.14751 -0.03602 -0.01540 -0.05375 124 17 C 1S -0.02420 -0.00767 0.00692 0.00305 0.00496 125 2S -0.50746 -0.37223 -0.10829 0.03779 -0.03576 126 2PX -0.05220 -0.14155 -0.00788 0.00341 0.00820 127 2PY 0.16454 0.05264 0.06215 -0.02742 0.07306 128 2PZ -0.06291 -0.11552 -0.02162 0.00760 0.03323 129 3S 0.61381 0.94911 -0.34891 -0.08722 0.28762 130 3PX 0.36119 0.37298 -0.04474 -0.05100 -0.09284 131 3PY -0.22656 -0.32699 -0.19208 0.08936 -0.22244 132 3PZ 0.36957 0.32269 -0.14515 0.00195 0.13527 133 4XX -0.07839 -0.04213 0.05222 -0.01358 -0.09959 134 4YY 0.24080 -0.11410 0.18209 -0.03686 -0.03317 135 4ZZ -0.22865 0.11400 -0.25460 0.06712 0.18398 136 4XY 0.17205 0.08359 0.04902 0.05184 0.09610 137 4XZ 0.21381 0.18807 -0.15466 0.01420 -0.06093 138 4YZ 0.07697 -0.08031 -0.00173 0.06111 -0.18858 139 18 H 1S 0.09190 -0.09771 0.14133 0.02322 -0.04702 140 2S 0.12200 0.14761 -0.03577 -0.01535 0.05373 141 19 O 1S 0.00837 0.00358 -0.00121 0.01026 -0.00637 142 2S 0.02715 -0.40711 -0.09770 -0.16451 -0.09731 143 2PX 0.02097 0.12339 0.01862 -0.10017 0.04300 144 2PY 0.00424 -0.11666 -0.03763 -0.13024 -0.01735 145 2PZ 0.04384 0.05929 -0.05916 -0.07366 -0.06354 146 3S -0.25954 0.82575 0.30545 0.11115 0.36322 147 3PX 0.03702 -0.33791 -0.15697 -0.05127 -0.24579 148 3PY -0.11352 0.20452 0.14649 0.09951 0.13453 149 3PZ -0.12577 -0.09388 0.17307 -0.12509 0.17420 150 4XX 0.13467 -0.00339 -0.09113 -0.21690 -0.11170 151 4YY 0.02522 -0.08755 -0.06113 0.01727 -0.00475 152 4ZZ -0.12160 -0.04425 0.11947 0.19809 0.08531 153 4XY 0.09791 0.02210 -0.15995 0.00503 -0.29773 154 4XZ 0.04815 0.06919 -0.03871 0.05680 -0.05766 155 4YZ -0.09334 0.01362 0.10210 0.01154 0.24725 156 20 O 1S 0.00837 -0.00359 -0.00122 0.01026 0.00636 157 2S 0.02744 0.40750 -0.09742 -0.16411 0.09728 158 2PX 0.02092 -0.12327 0.01849 -0.10036 -0.04300 159 2PY -0.00430 -0.11688 0.03749 0.13009 -0.01737 160 2PZ 0.04385 -0.05925 -0.05921 -0.07376 0.06358 161 3S -0.26037 -0.82636 0.30527 0.11037 -0.36293 162 3PX 0.03728 0.33800 -0.15678 -0.05084 0.24581 163 3PY 0.11372 0.20473 -0.14630 -0.09937 0.13450 164 3PZ -0.12579 0.09413 0.17310 -0.12501 -0.17426 165 4XX 0.13473 0.00362 -0.09122 -0.21680 0.11212 166 4YY 0.02527 0.08763 -0.06110 0.01735 0.00470 167 4ZZ -0.12159 0.04404 0.11955 0.19803 -0.08575 168 4XY -0.09784 0.02211 0.15994 -0.00521 -0.29775 169 4XZ 0.04818 -0.06937 -0.03882 0.05668 0.05766 170 4YZ 0.09331 0.01361 -0.10204 -0.01133 0.24723 171 21 C 1S 0.00180 0.00000 -0.00352 -0.02379 0.00001 172 2S -0.06296 0.00025 0.11889 -0.54515 0.00005 173 2PX 0.01952 -0.00007 -0.08054 0.08809 0.00000 174 2PY 0.00005 0.09745 0.00004 0.00008 0.02691 175 2PZ 0.00600 -0.00005 -0.03119 0.05958 0.00001 176 3S 0.19909 -0.00033 -0.19514 0.89107 -0.00020 177 3PX -0.36950 0.00040 0.56835 -0.79435 0.00001 178 3PY -0.00003 -0.07224 -0.00002 -0.00022 0.03457 179 3PZ 0.29283 0.00017 -0.40677 -0.46866 0.00014 180 4XX -0.07069 0.00022 0.01237 -0.37020 0.00026 181 4YY 0.05357 -0.00020 0.04668 0.32822 -0.00008 182 4ZZ 0.04979 -0.00002 -0.10220 0.04607 -0.00019 183 4XY -0.00003 0.05185 0.00004 -0.00016 -0.49485 184 4XZ -0.07271 -0.00037 0.17985 0.59077 -0.00005 185 4YZ 0.00003 0.11402 0.00006 0.00019 0.43029 186 22 H 1S 0.11017 -0.00026 -0.08766 0.37359 -0.00005 187 2S 0.14950 -0.00003 -0.26587 0.05194 0.00006 188 23 H 1S -0.18804 -0.00009 0.31879 0.05117 0.00000 189 2S -0.11898 0.00005 0.06768 0.04134 -0.00004 151 152 153 154 155 V V V V V Eigenvalues -- 2.25488 2.26202 2.27991 2.29194 2.30959 1 1 C 1S -0.00906 -0.04518 -0.00310 0.00477 0.00359 2 2S -0.01629 -0.23776 -0.13712 0.32535 0.38939 3 2PX 0.04408 -0.02995 -0.02812 0.03941 0.02857 4 2PY 0.02305 -0.00247 -0.01275 -0.05421 -0.02508 5 2PZ -0.00974 -0.12411 0.05874 -0.04434 -0.13813 6 3S 0.08018 2.46557 0.15535 -0.94988 -0.09602 7 3PX -0.00344 -0.42899 0.12918 -0.40417 -0.46735 8 3PY -0.03226 -0.59315 0.02615 0.00685 0.10947 9 3PZ -0.13636 -0.41313 -0.04009 0.34815 -0.10784 10 4XX 0.18302 0.12490 -0.03163 -0.22145 -0.14581 11 4YY -0.02474 0.09672 -0.04739 0.13082 0.09676 12 4ZZ -0.18515 -0.22732 0.11071 0.00514 -0.02674 13 4XY 0.12612 -0.41858 0.00483 0.10453 -0.03513 14 4XZ 0.45789 0.18542 -0.21437 -0.01833 0.21780 15 4YZ -0.10110 0.11228 0.04531 0.03146 0.12394 16 2 C 1S -0.00557 0.03002 -0.00757 -0.00576 0.01777 17 2S -0.15797 0.63377 -0.02557 -0.14898 0.21111 18 2PX -0.02925 0.06892 0.00078 -0.05993 0.14281 19 2PY 0.01431 -0.11305 -0.00629 -0.00800 0.01607 20 2PZ -0.04409 0.04565 -0.00852 -0.01400 0.14966 21 3S 0.43572 -2.75688 0.11616 1.10249 -1.61179 22 3PX 0.19255 0.53694 0.00402 0.18837 -0.05143 23 3PY 0.15527 1.83000 -0.18123 -0.50596 0.87359 24 3PZ -0.23972 -0.43126 -0.01542 -0.01532 -0.25133 25 4XX -0.18972 -0.06190 -0.12246 -0.13301 0.09637 26 4YY 0.33483 0.21204 -0.07651 0.03816 -0.09333 27 4ZZ -0.12007 -0.24645 0.19495 0.14486 -0.08880 28 4XY -0.27610 -0.29410 0.03558 -0.05682 0.13924 29 4XZ 0.10768 0.20846 -0.09801 -0.04902 0.20205 30 4YZ 0.11957 0.14904 0.08358 0.22503 0.12035 31 3 C 1S -0.00562 -0.02999 -0.00759 0.00576 -0.01777 32 2S -0.15907 -0.63344 -0.02585 0.14891 -0.21097 33 2PX -0.02941 -0.06890 0.00079 0.05997 -0.14278 34 2PY -0.01456 -0.11312 0.00623 -0.00793 0.01610 35 2PZ -0.04417 -0.04553 -0.00841 0.01401 -0.14964 36 3S 0.44029 2.75566 0.11748 -1.10259 1.61145 37 3PX 0.19175 -0.53726 0.00369 -0.18789 0.05182 38 3PY -0.15249 1.83008 0.18197 -0.50635 0.87285 39 3PZ -0.23920 0.43047 -0.01541 0.01553 0.25067 40 4XX -0.18983 0.06261 -0.12256 0.13222 -0.09733 41 4YY 0.33453 -0.21234 -0.07669 -0.03779 0.09359 42 4ZZ -0.11950 0.24599 0.19526 -0.14442 0.08946 43 4XY 0.27555 -0.29452 -0.03594 -0.05663 0.13910 44 4XZ 0.10717 -0.20832 -0.09787 0.04870 -0.20246 45 4YZ -0.11989 0.14972 -0.08344 0.22435 0.11972 46 4 C 1S -0.00899 0.04518 -0.00305 -0.00478 -0.00359 47 2S -0.01572 0.23777 -0.13654 -0.32502 -0.38903 48 2PX 0.04411 0.02985 -0.02808 -0.03937 -0.02850 49 2PY -0.02301 -0.00242 0.01279 -0.05406 -0.02489 50 2PZ -0.00956 0.12399 0.05870 0.04437 0.13812 51 3S 0.07603 -2.46522 0.15305 0.94967 0.09576 52 3PX -0.00308 0.42892 0.12913 0.40432 0.46744 53 3PY 0.03139 -0.59292 -0.02678 0.00678 0.10976 54 3PZ -0.13588 0.41358 -0.03939 -0.34831 0.10757 55 4XX 0.18283 -0.12518 -0.03185 0.22156 0.14585 56 4YY -0.02478 -0.09676 -0.04742 -0.13111 -0.09699 57 4ZZ -0.18495 0.22765 0.11091 -0.00506 0.02686 58 4XY -0.12630 -0.41808 -0.00521 0.10440 -0.03550 59 4XZ 0.45738 -0.18586 -0.21445 0.01820 -0.21790 60 4YZ 0.10132 0.11239 -0.04526 0.03149 0.12385 61 5 H 1S -0.26152 -0.06677 0.05942 0.20430 0.07092 62 2S 0.12491 0.01794 -0.17045 0.13619 0.21273 63 6 H 1S 0.26810 -0.19112 -0.11762 0.03175 0.08328 64 2S -0.02714 -0.06619 0.08282 -0.08566 -0.11626 65 7 H 1S -0.26117 0.06748 0.05963 -0.20455 -0.07113 66 2S 0.12503 -0.01824 -0.17051 -0.13609 -0.21257 67 8 H 1S 0.26833 0.19051 -0.11753 -0.03167 -0.08318 68 2S -0.02693 0.06609 0.08271 0.08583 0.11639 69 9 C 1S 0.00916 -0.00589 0.01450 -0.00446 -0.03591 70 2S 0.06248 -0.06759 0.41324 -0.33446 -0.81733 71 2PX 0.03251 0.02022 0.01628 -0.05104 -0.11559 72 2PY 0.01089 0.02203 -0.15943 -0.00266 -0.05863 73 2PZ 0.00225 0.04070 0.03557 -0.10925 -0.22800 74 3S -0.24797 0.58274 -0.43011 0.89343 3.33651 75 3PX -0.02492 -0.12279 -0.08160 0.33070 0.96812 76 3PY -0.10541 -0.24409 0.23470 -0.65954 -1.54080 77 3PZ -0.16601 0.03505 -0.40342 0.38245 1.83975 78 4XX 0.08582 0.02563 0.32995 0.17240 0.14926 79 4YY 0.02629 -0.01460 -0.20871 -0.01940 0.02537 80 4ZZ -0.10170 0.01331 -0.14987 -0.10868 -0.07795 81 4XY 0.03443 0.03345 0.04768 0.01947 -0.00139 82 4XZ 0.00394 -0.14636 -0.16213 0.20614 0.20420 83 4YZ -0.08977 -0.07221 -0.14672 -0.02098 0.06629 84 10 H 1S -0.00914 -0.01745 -0.00128 0.06440 0.22740 85 2S -0.01758 -0.05157 -0.15388 0.23274 0.60846 86 11 C 1S 0.00915 0.00587 0.01446 0.00447 0.03591 87 2S 0.06232 0.06739 0.41213 0.33474 0.81752 88 2PX 0.03243 -0.02028 0.01612 0.05109 0.11567 89 2PY -0.01080 0.02198 0.15953 -0.00252 -0.05847 90 2PZ 0.00209 -0.04070 0.03519 0.10932 0.22810 91 3S -0.24752 -0.58220 -0.42617 -0.89374 -3.33643 92 3PX -0.02416 0.12276 -0.08046 -0.33050 -0.96771 93 3PY 0.10581 -0.24425 -0.23296 -0.65980 -1.54187 94 3PZ -0.16530 -0.03462 -0.40126 -0.38240 -1.83920 95 4XX 0.08577 -0.02594 0.33023 -0.17231 -0.14919 96 4YY 0.02639 0.01457 -0.20859 0.01927 -0.02543 97 4ZZ -0.10178 -0.01294 -0.15014 0.10869 0.07791 98 4XY -0.03426 0.03359 -0.04759 0.01929 -0.00148 99 4XZ 0.00445 0.14631 -0.16180 -0.20607 -0.20408 100 4YZ 0.08934 -0.07241 0.14666 -0.02095 0.06624 101 12 H 1S -0.00892 0.01743 -0.00104 -0.06437 -0.22738 102 2S -0.01716 0.05157 -0.15310 -0.23284 -0.60861 103 13 H 1S -0.24471 0.21682 0.06737 -0.00596 -0.01332 104 2S -0.10001 0.41341 0.06039 -0.08650 0.18089 105 14 H 1S -0.24496 -0.21657 0.06731 0.00591 0.01319 106 2S -0.10069 -0.41335 0.06021 0.08629 -0.18130 107 15 C 1S 0.00536 0.02239 0.00026 -0.01256 0.02773 108 2S 0.29629 0.28948 -0.03809 -0.16925 0.54330 109 2PX 0.06231 -0.02094 -0.01866 0.03341 0.11258 110 2PY 0.06907 -0.02392 -0.03762 0.04641 -0.05135 111 2PZ 0.07944 0.02838 0.01438 -0.04454 0.11657 112 3S -0.32579 -3.02133 -0.05407 1.28501 -2.45270 113 3PX -0.23342 -0.87984 -0.07274 0.80517 -1.07246 114 3PY -0.03646 -1.01186 0.01005 0.62208 -0.85978 115 3PZ -0.03824 -1.37654 -0.03890 0.43725 -0.91850 116 4XX -0.14060 0.20827 -0.13586 0.32712 -0.16355 117 4YY -0.15678 -0.06698 0.10480 0.06433 0.03703 118 4ZZ 0.28953 -0.20364 0.00994 -0.33997 0.13011 119 4XY 0.02773 -0.02005 0.03270 0.34217 -0.02242 120 4XZ -0.10421 -0.02004 -0.02592 0.00192 -0.17956 121 4YZ -0.08109 0.06082 -0.05732 -0.30641 0.22930 122 16 H 1S 0.03550 -0.08611 0.01515 0.16530 -0.11673 123 2S -0.05469 -0.44758 -0.03312 0.25687 -0.33561 124 17 C 1S 0.00531 -0.02240 0.00026 0.01253 -0.02775 125 2S 0.29602 -0.28967 -0.03789 0.16893 -0.54366 126 2PX 0.06243 0.02092 -0.01852 -0.03350 -0.11266 127 2PY -0.06918 -0.02396 0.03761 0.04669 -0.05116 128 2PZ 0.07947 -0.02848 0.01441 0.04460 -0.11643 129 3S -0.32092 3.02202 -0.05350 -1.28439 2.45359 130 3PX -0.23182 0.88032 -0.07251 -0.80517 1.07264 131 3PY 0.03478 -1.01068 -0.01025 0.62156 -0.85929 132 3PZ -0.03613 1.37726 -0.03860 -0.43732 0.91955 133 4XX -0.14077 -0.20765 -0.13587 -0.32809 0.16261 134 4YY -0.15642 0.06698 0.10497 -0.06420 -0.03632 135 4ZZ 0.28942 0.20307 0.00984 0.34069 -0.13000 136 4XY -0.02797 -0.01998 -0.03305 0.34201 -0.02247 137 4XZ -0.10426 0.02027 -0.02603 -0.00202 0.17968 138 4YZ 0.08174 0.06065 0.05747 -0.30578 0.22957 139 18 H 1S 0.03579 0.08594 0.01525 -0.16533 0.11673 140 2S -0.05398 0.44766 -0.03302 -0.25681 0.33568 141 19 O 1S -0.00068 0.00381 0.01181 -0.01391 -0.02466 142 2S -0.02161 -0.11114 -0.11469 0.16108 -0.08566 143 2PX -0.01398 0.03724 0.00236 -0.11137 -0.07175 144 2PY -0.00738 -0.03272 -0.05191 0.05850 0.06699 145 2PZ 0.00976 0.02406 -0.05030 -0.03629 -0.09270 146 3S 0.11240 0.14880 0.07763 0.09087 1.26668 147 3PX -0.04667 -0.03950 -0.20887 0.15592 -0.32735 148 3PY -0.01694 0.08065 -0.02039 0.01668 0.15829 149 3PZ -0.04925 -0.03906 0.01842 -0.01336 0.02212 150 4XX 0.15555 0.05791 0.44496 -0.03013 -0.07595 151 4YY -0.03042 -0.00518 -0.04905 0.04217 -0.07292 152 4ZZ -0.13749 -0.06459 -0.35888 -0.02532 0.06399 153 4XY 0.02992 0.06703 0.10021 0.11025 -0.04056 154 4XZ -0.03531 0.02323 -0.13953 -0.11939 -0.32518 155 4YZ 0.01257 -0.07518 -0.01339 -0.13099 0.08753 156 20 O 1S -0.00070 -0.00382 0.01178 0.01392 0.02468 157 2S -0.02142 0.11123 -0.11460 -0.16110 0.08572 158 2PX -0.01411 -0.03726 0.00218 0.11139 0.07179 159 2PY 0.00728 -0.03274 0.05177 0.05856 0.06705 160 2PZ 0.00961 -0.02405 -0.05043 0.03626 0.09266 161 3S 0.11276 -0.14909 0.07886 -0.09095 -1.26708 162 3PX -0.04679 0.03973 -0.20908 -0.15609 0.32722 163 3PY 0.01691 0.08061 0.02024 0.01675 0.15851 164 3PZ -0.04901 0.03898 0.01838 0.01343 -0.02200 165 4XX 0.15535 -0.05840 0.44493 0.03018 0.07601 166 4YY -0.03047 0.00534 -0.04918 -0.04229 0.07284 167 4ZZ -0.13726 0.06492 -0.35881 0.02547 -0.06386 168 4XY -0.02949 0.06700 -0.10012 0.11035 -0.04040 169 4XZ -0.03548 -0.02308 -0.13985 0.11926 0.32500 170 4YZ -0.01299 -0.07511 0.01322 -0.13094 0.08753 171 21 C 1S -0.00306 0.00000 -0.01733 -0.00001 -0.00001 172 2S -0.02630 -0.00011 -0.22524 0.00010 0.00011 173 2PX -0.01467 0.00007 -0.00264 -0.00006 -0.00006 174 2PY 0.00002 0.02986 0.00003 -0.02847 0.00331 175 2PZ -0.00714 0.00003 -0.00541 -0.00004 -0.00006 176 3S 0.14801 -0.00002 0.59233 0.00007 0.00008 177 3PX -0.09919 -0.00016 -0.38702 0.00010 0.00013 178 3PY -0.00005 -0.00451 -0.00013 0.05832 0.00054 179 3PZ 0.03680 0.00006 -0.23911 -0.00017 -0.00015 180 4XX 0.05820 -0.00016 0.22068 0.00002 0.00009 181 4YY 0.02476 0.00000 0.17281 0.00001 -0.00002 182 4ZZ -0.08566 0.00019 -0.39346 -0.00006 -0.00010 183 4XY 0.00035 0.12324 0.00010 0.11968 -0.18091 184 4XZ 0.07827 -0.00011 0.33394 0.00014 0.00011 185 4YZ -0.00028 -0.11213 -0.00006 -0.20521 0.11554 186 22 H 1S 0.00472 0.00006 -0.01856 -0.00004 -0.00005 187 2S 0.02711 0.00007 0.07720 -0.00007 -0.00007 188 23 H 1S 0.04241 -0.00015 0.21637 0.00013 0.00011 189 2S -0.10814 0.00009 -0.07889 0.00001 0.00001 156 157 158 159 160 V V V V V Eigenvalues -- 2.31856 2.37115 2.40152 2.43434 2.44809 1 1 C 1S 0.00909 0.03634 0.01018 -0.08731 0.01624 2 2S -0.14182 0.30656 0.04524 -0.54296 0.09209 3 2PX 0.00448 0.07037 -0.01126 0.00262 0.01850 4 2PY 0.05585 0.08808 0.06824 -0.06174 -0.01357 5 2PZ 0.02253 -0.08777 -0.01363 -0.13760 0.05355 6 3S -0.08429 -0.74506 -0.00253 4.01453 -0.49883 7 3PX -0.06822 -0.12549 0.19937 -0.77254 0.05866 8 3PY -0.01915 0.46701 -0.08530 -0.99705 -0.07814 9 3PZ 0.13292 0.51233 0.12037 -1.13557 0.18627 10 4XX 0.00163 0.41702 0.31049 -0.37365 0.08980 11 4YY 0.18380 -0.17478 -0.12053 0.21774 0.05270 12 4ZZ -0.13444 -0.23376 -0.15818 0.14962 -0.13874 13 4XY -0.13959 0.32208 0.11036 0.11676 0.03269 14 4XZ 0.02871 0.05768 -0.08469 -0.01616 -0.14711 15 4YZ -0.06186 -0.28806 0.41447 0.14873 0.03445 16 2 C 1S -0.01284 0.00979 -0.01345 0.05972 -0.02220 17 2S -0.11737 0.49851 0.39351 1.20379 -0.07015 18 2PX -0.04361 0.06011 0.08589 -0.02547 0.00552 19 2PY 0.03149 -0.14170 -0.11419 -0.20225 -0.03053 20 2PZ -0.01811 0.05728 0.20369 -0.13378 0.04876 21 3S 0.57150 -0.59627 -0.55195 -3.64805 0.75111 22 3PX -0.12469 -0.09687 -0.11138 -0.00970 -0.11037 23 3PY -0.33367 0.76939 0.42852 1.91335 -0.19267 24 3PZ 0.10543 0.00641 0.15109 -0.47600 0.09134 25 4XX 0.39083 -0.17600 0.12071 -0.05100 -0.25215 26 4YY -0.00112 0.20276 -0.14004 -0.05751 0.21235 27 4ZZ -0.38157 -0.08513 -0.12877 -0.08249 0.04054 28 4XY 0.03406 -0.06821 0.11122 0.02352 0.08623 29 4XZ 0.19142 0.00705 0.08917 -0.23937 0.05727 30 4YZ -0.31864 -0.21548 -0.07671 0.14076 -0.09968 31 3 C 1S -0.01282 -0.00981 0.01346 -0.05955 -0.02234 32 2S -0.11676 -0.49844 -0.39330 -1.20331 -0.07336 33 2PX -0.04374 -0.06014 -0.08593 0.02545 0.00561 34 2PY -0.03134 -0.14167 -0.11429 -0.20238 0.03003 35 2PZ -0.01835 -0.05720 -0.20367 0.13357 0.04906 36 3S 0.57023 0.59670 0.55151 3.64280 0.76073 37 3PX -0.12455 0.09680 0.11114 0.01015 -0.11043 38 3PY 0.33271 0.76935 0.42837 1.91219 0.19770 39 3PZ 0.10540 -0.00677 -0.15140 0.47436 0.09241 40 4XX 0.39070 0.17617 -0.12084 0.05247 -0.25203 41 4YY -0.00031 -0.20302 0.13982 0.05639 0.21262 42 4ZZ -0.38223 0.08518 0.12909 0.08223 0.04075 43 4XY -0.03341 -0.06832 0.11099 0.02431 -0.08608 44 4XZ 0.19105 -0.00681 -0.08933 0.23889 0.05791 45 4YZ 0.31902 -0.21503 -0.07683 0.14015 0.09985 46 4 C 1S 0.00907 -0.03632 -0.01018 0.08721 0.01647 47 2S -0.14307 -0.30647 -0.04534 0.54240 0.09377 48 2PX 0.00439 -0.07041 0.01122 -0.00272 0.01854 49 2PY -0.05598 0.08814 0.06825 -0.06176 0.01350 50 2PZ 0.02273 0.08776 0.01360 0.13735 0.05386 51 3S -0.08112 0.74473 0.00276 -4.01169 -0.50984 52 3PX -0.06699 0.12508 -0.19933 0.77281 0.06070 53 3PY 0.01957 0.46680 -0.08543 -0.99647 0.07555 54 3PZ 0.13247 -0.51238 -0.12044 1.13443 0.18912 55 4XX 0.00240 -0.41728 -0.31065 0.37298 0.09068 56 4YY 0.18360 0.17480 0.12097 -0.21789 0.05220 57 4ZZ -0.13472 0.23402 0.15793 -0.14883 -0.13919 58 4XY 0.13991 0.32198 0.11021 0.11710 -0.03276 59 4XZ 0.02844 -0.05781 0.08450 0.01697 -0.14677 60 4YZ 0.06206 -0.28811 0.41447 0.14908 -0.03405 61 5 H 1S 0.09835 -0.23940 -0.21521 -0.05898 -0.02828 62 2S -0.04130 0.08087 0.02158 0.20907 0.13077 63 6 H 1S -0.00825 0.12691 -0.10420 -0.23173 -0.01698 64 2S -0.08657 -0.28064 0.06006 -0.08815 0.01983 65 7 H 1S 0.09779 0.23967 0.21524 0.05899 -0.02829 66 2S -0.04196 -0.08086 -0.02162 -0.20937 0.13050 67 8 H 1S -0.00848 -0.12709 0.10418 0.23204 -0.01600 68 2S -0.08638 0.28060 -0.06002 0.08820 0.01993 69 9 C 1S 0.00621 -0.02960 -0.01475 -0.03474 0.00272 70 2S 0.11021 -0.67380 -0.06281 -0.35697 -0.06215 71 2PX -0.00164 -0.02412 0.06267 -0.00335 -0.01794 72 2PY -0.04715 -0.04973 -0.03669 -0.07568 -0.00743 73 2PZ -0.00449 -0.14777 0.03062 -0.01431 -0.01527 74 3S -0.18457 2.73154 0.64383 1.86792 -0.01910 75 3PX -0.07499 0.45806 -0.12503 -0.26822 -0.16615 76 3PY 0.06466 -1.25494 -0.13845 -0.59154 0.04357 77 3PZ -0.14774 1.20091 0.05222 0.40824 0.02871 78 4XX 0.09670 0.22686 0.02324 -0.08737 -0.28041 79 4YY -0.05351 0.02304 0.04599 0.07912 0.03318 80 4ZZ -0.04830 -0.14130 -0.06398 0.03178 0.26980 81 4XY 0.01204 -0.07972 -0.09020 -0.17186 -0.04729 82 4XZ -0.06993 0.02411 -0.06037 -0.10253 0.01933 83 4YZ -0.05571 0.06463 0.06178 0.15484 -0.00540 84 10 H 1S -0.01144 0.15658 -0.01286 -0.00703 -0.11074 85 2S -0.03547 0.40316 -0.02579 0.00590 0.03427 86 11 C 1S 0.00625 0.02960 0.01474 0.03473 0.00282 87 2S 0.11166 0.67403 0.06275 0.35731 -0.06144 88 2PX -0.00138 0.02417 -0.06265 0.00329 -0.01800 89 2PY 0.04710 -0.04955 -0.03671 -0.07562 0.00718 90 2PZ -0.00400 0.14785 -0.03060 0.01443 -0.01532 91 3S -0.18931 -2.73144 -0.64359 -1.86779 -0.02369 92 3PX -0.07692 -0.45787 0.12508 0.26860 -0.16526 93 3PY -0.06738 -1.25588 -0.13854 -0.59183 -0.04487 94 3PZ -0.15068 -1.20057 -0.05213 -0.40817 0.02806 95 4XX 0.09629 -0.22676 -0.02309 0.08795 -0.28003 96 4YY -0.05343 -0.02320 -0.04600 -0.07925 0.03291 97 4ZZ -0.04813 0.14134 0.06385 -0.03237 0.26968 98 4XY -0.01199 -0.07973 -0.09014 -0.17178 0.04667 99 4XZ -0.07061 -0.02404 0.06038 0.10248 0.01964 100 4YZ 0.05581 0.06468 0.06179 0.15486 0.00594 101 12 H 1S -0.01187 -0.15663 0.01289 0.00723 -0.11062 102 2S -0.03668 -0.40333 0.02576 -0.00610 0.03442 103 13 H 1S -0.03016 0.21465 -0.02765 0.01743 -0.15641 104 2S 0.11507 0.17114 0.11872 0.36909 0.05517 105 14 H 1S -0.02981 -0.21472 0.02777 -0.01641 -0.15647 106 2S 0.11525 -0.17120 -0.11870 -0.36955 0.05423 107 15 C 1S 0.01659 0.00557 0.00278 -0.03288 0.01158 108 2S 0.20408 0.04817 0.02187 -0.20633 0.07406 109 2PX 0.04290 -0.07429 0.03289 -0.12598 0.00390 110 2PY 0.14726 0.04619 -0.07465 0.16094 -0.02569 111 2PZ -0.05274 -0.04219 0.00970 -0.08325 0.00880 112 3S -0.48681 -1.15293 -0.53283 -0.60384 -0.43609 113 3PX -0.10930 -0.29288 -0.32151 -0.39572 -0.15718 114 3PY -0.08623 -0.70943 -0.16965 0.16541 0.10280 115 3PZ -0.24522 -0.28051 -0.36025 -0.42423 -0.11095 116 4XX 0.43975 -0.02157 -0.22380 -0.14414 -0.08036 117 4YY -0.22109 -0.03281 -0.03913 0.25313 0.08867 118 4ZZ -0.16266 -0.01987 0.27738 -0.13169 -0.01226 119 4XY -0.06860 -0.17697 0.44816 -0.15899 -0.02580 120 4XZ -0.12307 0.08347 0.11292 0.29294 -0.14927 121 4YZ 0.15346 -0.04237 -0.19915 0.12975 -0.07029 122 16 H 1S 0.02365 -0.00514 -0.18325 -0.13602 0.11067 123 2S -0.04900 -0.19327 -0.09149 -0.02021 -0.03325 124 17 C 1S 0.01657 -0.00556 -0.00278 0.03280 0.01167 125 2S 0.20351 -0.04817 -0.02191 0.20618 0.07458 126 2PX 0.04253 0.07427 -0.03293 0.12600 0.00420 127 2PY -0.14737 0.04616 -0.07464 0.16082 0.02614 128 2PZ -0.05283 0.04209 -0.00967 0.08317 0.00897 129 3S -0.48705 1.15280 0.53289 0.60661 -0.43477 130 3PX -0.10932 0.29293 0.32150 0.39657 -0.15602 131 3PY 0.08649 -0.70925 -0.16941 0.16658 -0.10225 132 3PZ -0.24531 0.28094 0.36034 0.42476 -0.10969 133 4XX 0.43969 0.02179 0.22363 0.14459 -0.07979 134 4YY -0.22148 0.03266 0.03905 -0.25363 0.08802 135 4ZZ -0.16241 0.01981 -0.27716 0.13172 -0.01210 136 4XY 0.06940 -0.17703 0.44801 -0.15932 0.02535 137 4XZ -0.12266 -0.08346 -0.11318 -0.29179 -0.15012 138 4YZ -0.15357 -0.04252 -0.19944 0.12958 0.07051 139 18 H 1S 0.02358 0.00514 0.18319 0.13524 0.11109 140 2S -0.04918 0.19329 0.09149 0.02036 -0.03318 141 19 O 1S -0.00069 -0.01627 -0.00067 0.01018 -0.01356 142 2S -0.09047 -0.07091 -0.09539 -0.11020 -0.05428 143 2PX -0.00621 -0.05270 0.02079 0.05454 -0.04939 144 2PY -0.02221 0.02571 -0.02712 -0.03274 -0.00420 145 2PZ -0.01252 -0.02571 0.02204 -0.01994 0.03762 146 3S 0.18001 0.84452 0.19579 0.22044 0.34065 147 3PX -0.06600 -0.13222 -0.06449 -0.21252 0.13712 148 3PY 0.04569 0.16198 0.07934 0.05626 0.15576 149 3PZ -0.04357 -0.05401 -0.06380 0.05599 -0.23224 150 4XX 0.15017 -0.03302 0.03749 0.22051 -0.18442 151 4YY 0.01112 -0.01457 0.00468 -0.03525 0.04271 152 4ZZ -0.17873 -0.02766 -0.06716 -0.15288 0.07260 153 4XY 0.08740 0.09222 0.03302 0.02654 0.24392 154 4XZ -0.02579 -0.17208 0.04473 -0.16069 0.10048 155 4YZ -0.04774 -0.10958 -0.07838 -0.03224 -0.35382 156 20 O 1S -0.00063 0.01629 0.00067 -0.01016 -0.01359 157 2S -0.09070 0.07084 0.09541 0.11035 -0.05395 158 2PX -0.00593 0.05273 -0.02077 -0.05447 -0.04957 159 2PY 0.02240 0.02577 -0.02713 -0.03274 0.00409 160 2PZ -0.01235 0.02564 -0.02205 0.01990 0.03760 161 3S 0.17837 -0.84464 -0.19587 -0.22110 0.34020 162 3PX -0.06585 0.13208 0.06445 0.21230 0.13774 163 3PY -0.04556 0.16202 0.07937 0.05651 -0.15565 164 3PZ -0.04361 0.05408 0.06393 -0.05567 -0.23220 165 4XX 0.15040 0.03304 -0.03750 -0.22021 -0.18501 166 4YY 0.01112 0.01450 -0.00472 0.03520 0.04287 167 4ZZ -0.17884 0.02779 0.06720 0.15271 0.07295 168 4XY -0.08730 0.09220 0.03312 0.02691 -0.24390 169 4XZ -0.02515 0.17192 -0.04474 0.16057 0.10072 170 4YZ 0.04768 -0.10940 -0.07853 -0.03272 0.35371 171 21 C 1S -0.00229 -0.00001 0.00000 -0.00001 0.00407 172 2S -0.17433 0.00002 0.00004 -0.00002 -0.01234 173 2PX 0.05153 -0.00002 -0.00002 -0.00002 0.03036 174 2PY -0.00001 0.00368 0.01964 -0.01623 -0.00003 175 2PZ 0.02231 -0.00004 0.00000 0.00001 -0.00117 176 3S 0.19969 0.00008 -0.00008 0.00020 -0.14573 177 3PX -0.24723 0.00000 0.00009 -0.00009 0.04759 178 3PY 0.00001 0.03443 -0.01721 -0.10845 -0.00011 179 3PZ 0.02393 -0.00014 -0.00006 -0.00019 0.23902 180 4XX 0.14736 0.00015 -0.00015 -0.00054 0.64429 181 4YY 0.08180 0.00004 -0.00002 0.00000 0.01971 182 4ZZ -0.19883 -0.00020 0.00016 0.00051 -0.64539 183 4XY -0.00006 0.06844 0.09080 0.15303 0.00036 184 4XZ 0.06416 0.00010 0.00000 0.00007 -0.10435 185 4YZ -0.00009 -0.12401 -0.08204 -0.03673 -0.00023 186 22 H 1S -0.02661 -0.00010 0.00006 0.00027 -0.34705 187 2S 0.11130 0.00002 -0.00007 -0.00012 0.17198 188 23 H 1S 0.07227 0.00017 -0.00004 -0.00027 0.33228 189 2S -0.08989 -0.00001 0.00008 0.00025 -0.28891 161 162 163 164 165 V V V V V Eigenvalues -- 2.45144 2.48407 2.52224 2.54537 2.59889 1 1 C 1S 0.02630 0.01999 -0.05255 0.00480 0.00359 2 2S 0.16665 0.23789 -0.42381 0.09503 -0.24024 3 2PX 0.05135 0.01960 -0.03155 0.04956 -0.03300 4 2PY -0.04570 0.03118 -0.05657 0.04502 0.03166 5 2PZ 0.06979 -0.02879 0.01273 -0.09533 0.10850 6 3S -0.78121 -0.74818 2.12621 0.32493 0.06639 7 3PX 0.02731 -0.09957 0.48399 -0.90815 0.19612 8 3PY -0.07081 0.27928 -0.64340 -0.11214 -0.08467 9 3PZ 0.54302 0.24637 -0.90303 0.32839 -0.21597 10 4XX 0.16162 0.09312 -0.01397 -0.04834 0.08425 11 4YY 0.09024 -0.09092 0.18761 -0.10942 0.01261 12 4ZZ -0.25573 -0.03804 -0.15173 0.14357 -0.00200 13 4XY -0.03648 0.02008 0.32920 -0.16409 0.06076 14 4XZ -0.31623 -0.09029 0.41001 -0.42655 0.02354 15 4YZ 0.10869 -0.03785 0.06747 0.10378 0.03726 16 2 C 1S -0.05663 0.01407 0.02280 0.01259 -0.00751 17 2S -0.15050 0.27663 0.29605 0.67669 -0.01994 18 2PX -0.01069 0.03313 -0.00377 -0.00825 -0.03722 19 2PY -0.07956 -0.03905 -0.06415 -0.15935 -0.00594 20 2PZ 0.07189 0.04807 -0.08615 0.03363 -0.02219 21 3S 1.68081 -0.51828 -0.92617 -1.33171 0.15571 22 3PX -0.09743 -0.08481 -0.32172 0.36660 -0.06609 23 3PY -0.42541 0.12689 0.48762 0.98480 -0.15568 24 3PZ 0.16879 0.24186 -0.24994 0.14842 -0.07518 25 4XX -0.37510 -0.05321 0.01650 -0.11731 0.03200 26 4YY 0.36560 0.02806 -0.03785 0.00350 -0.18661 27 4ZZ -0.02306 -0.01884 0.00718 -0.07035 0.15721 28 4XY 0.17728 -0.01731 -0.06987 0.04215 -0.02847 29 4XZ 0.17461 0.02679 -0.10188 -0.03898 0.09876 30 4YZ -0.21328 -0.08789 0.12825 -0.10913 0.05446 31 3 C 1S -0.05676 -0.01405 -0.02278 -0.01263 -0.00747 32 2S -0.15289 -0.27658 -0.29593 -0.67689 -0.01985 33 2PX -0.01060 -0.03316 0.00380 0.00816 -0.03732 34 2PY 0.07923 -0.03907 -0.06414 -0.15927 0.00586 35 2PZ 0.07218 -0.04807 0.08620 -0.03357 -0.02244 36 3S 1.68834 0.51778 0.92543 1.33324 0.15442 37 3PX -0.09730 0.08486 0.32144 -0.36655 -0.06680 38 3PY 0.42933 0.12643 0.48787 0.98487 0.15526 39 3PZ 0.16972 -0.24199 0.24930 -0.14871 -0.07609 40 4XX -0.37495 0.05331 -0.01639 0.11718 0.03221 41 4YY 0.36587 -0.02824 0.03793 -0.00354 -0.18668 42 4ZZ -0.02312 0.01894 -0.00738 0.07053 0.15712 43 4XY -0.17730 -0.01730 -0.06975 0.04209 0.02857 44 4XZ 0.17522 -0.02677 0.10176 0.03922 0.09861 45 4YZ 0.21341 -0.08795 0.12819 -0.10903 -0.05449 46 4 C 1S 0.02650 -0.02000 0.05253 -0.00478 0.00350 47 2S 0.16798 -0.23785 0.42361 -0.09478 -0.24127 48 2PX 0.05135 -0.01962 0.03152 -0.04949 -0.03310 49 2PY 0.04562 0.03120 -0.05660 0.04514 -0.03158 50 2PZ 0.06999 0.02873 -0.01271 0.09535 0.10859 51 3S -0.79012 0.74839 -2.12557 -0.32579 0.07041 52 3PX 0.02884 0.09937 -0.48350 0.90797 0.19695 53 3PY 0.06889 0.27916 -0.64321 -0.11189 0.08557 54 3PZ 0.54586 -0.24665 0.90311 -0.32797 -0.21810 55 4XX 0.16220 -0.09313 0.01350 0.04872 0.08422 56 4YY 0.08968 0.09083 -0.18734 0.10940 0.01272 57 4ZZ -0.25575 0.03811 0.15195 -0.14397 -0.00193 58 4XY 0.03668 0.02006 0.32905 -0.16378 -0.06096 59 4XZ -0.31656 0.09042 -0.41014 0.42644 0.02421 60 4YZ -0.10878 -0.03783 0.06752 0.10374 -0.03717 61 5 H 1S 0.07916 0.01598 -0.46449 0.31671 -0.11670 62 2S -0.05441 0.09429 0.07204 0.10227 0.06652 63 6 H 1S -0.13335 -0.02077 0.28852 -0.42936 0.03822 64 2S -0.06037 -0.07876 0.13399 -0.20608 0.15154 65 7 H 1S 0.07949 -0.01597 0.46444 -0.31657 -0.11734 66 2S -0.05497 -0.09429 -0.07207 -0.10226 0.06661 67 8 H 1S -0.13305 0.02079 -0.28852 0.42929 0.03861 68 2S -0.06032 0.07875 -0.13391 0.20597 0.15195 69 9 C 1S 0.00837 0.01127 0.00395 -0.01698 0.03377 70 2S -0.12573 -0.50984 0.11087 -0.54540 0.01578 71 2PX 0.03149 -0.09573 0.00958 -0.06922 -0.22965 72 2PY 0.02409 0.16252 0.01935 0.01112 -0.15512 73 2PZ -0.03394 -0.09468 0.07560 -0.10291 -0.09663 74 3S -0.04717 0.01707 -0.83542 1.62191 -0.72295 75 3PX 0.02355 -0.66284 -0.75515 -0.05506 -0.40305 76 3PY -0.08005 0.40238 0.73928 -0.67671 0.21178 77 3PZ 0.01327 0.27140 -0.74665 0.52648 -0.53789 78 4XX 0.10287 -0.29384 0.01481 0.30045 -0.09007 79 4YY 0.04528 -0.23439 -0.00364 -0.03097 0.09000 80 4ZZ -0.07613 0.62810 -0.04078 -0.17385 0.03618 81 4XY 0.03103 0.29746 0.31643 0.32432 0.04141 82 4XZ -0.03658 0.02315 -0.13639 -0.14552 -0.39521 83 4YZ 0.02706 -0.11500 -0.23716 -0.26322 -0.00603 84 10 H 1S 0.05361 -0.23435 -0.20479 0.01242 0.01957 85 2S 0.02901 -0.00317 -0.36672 0.13944 -0.19903 86 11 C 1S 0.00843 -0.01128 -0.00393 0.01696 0.03372 87 2S -0.12506 0.51001 -0.11116 0.54575 0.01634 88 2PX 0.03151 0.09573 -0.00978 0.06947 -0.22952 89 2PY -0.02423 0.16264 0.01935 0.01113 0.15533 90 2PZ -0.03394 0.09466 -0.07574 0.10306 -0.09643 91 3S -0.05032 -0.01680 0.83516 -1.62157 -0.72261 92 3PX 0.02451 0.66279 0.75462 0.05547 -0.40364 93 3PY 0.07932 0.40216 0.73967 -0.67705 -0.21227 94 3PZ 0.01284 -0.27158 0.74626 -0.52620 -0.53865 95 4XX 0.10328 0.29372 -0.01524 -0.30038 -0.09055 96 4YY 0.04508 0.23431 0.00380 0.03079 0.09058 97 4ZZ -0.07639 -0.62797 0.04115 0.17387 0.03596 98 4XY -0.03127 0.29753 0.31645 0.32427 -0.04155 99 4XZ -0.03641 -0.02317 0.13601 0.14581 -0.39514 100 4YZ -0.02687 -0.11534 -0.23713 -0.26315 0.00608 101 12 H 1S 0.05380 0.23422 0.20472 -0.01248 0.01925 102 2S 0.02919 0.00314 0.36676 -0.13948 -0.19941 103 13 H 1S -0.32022 -0.03200 -0.05153 0.09854 0.11052 104 2S 0.12330 0.03038 0.11483 0.25486 0.02784 105 14 H 1S -0.32023 0.03205 0.05164 -0.09868 0.11043 106 2S 0.12257 -0.03053 -0.11475 -0.25494 0.02786 107 15 C 1S 0.02258 0.00318 -0.00734 -0.00398 0.00822 108 2S 0.09575 -0.06929 -0.30693 -0.10890 0.07351 109 2PX -0.01360 -0.02444 -0.06985 -0.07498 -0.03979 110 2PY -0.00926 0.00219 0.00292 0.03053 0.07345 111 2PZ -0.00590 -0.00904 -0.05346 -0.03736 -0.03020 112 3S -0.79943 -0.16759 0.41291 -0.71824 -0.26828 113 3PX -0.29674 -0.11866 0.28548 -0.31739 -0.12926 114 3PY 0.16628 0.05132 0.02289 0.10351 -0.01913 115 3PZ -0.25925 -0.17644 0.13647 -0.37580 -0.06736 116 4XX -0.06633 0.00703 0.09887 -0.04652 -0.02791 117 4YY 0.12621 -0.01330 -0.00125 0.04097 -0.06584 118 4ZZ -0.05646 0.02231 -0.01875 0.00886 0.08423 119 4XY -0.02840 0.08759 0.08459 -0.05400 0.08137 120 4XZ -0.31938 -0.02706 0.11481 0.08584 -0.00752 121 4YZ -0.07896 -0.10159 -0.01055 -0.01097 0.03909 122 16 H 1S 0.19010 0.00539 -0.05265 -0.03162 -0.03704 123 2S -0.08705 -0.06925 0.08889 -0.07048 -0.00650 124 17 C 1S 0.02266 -0.00318 0.00734 0.00400 0.00818 125 2S 0.09633 0.06920 0.30711 0.10899 0.07321 126 2PX -0.01332 0.02441 0.06991 0.07489 -0.03983 127 2PY 0.00960 0.00221 0.00297 0.03045 -0.07368 128 2PZ -0.00571 0.00902 0.05349 0.03731 -0.03019 129 3S -0.79879 0.16789 -0.41308 0.71786 -0.26659 130 3PX -0.29623 0.11877 -0.28557 0.31712 -0.12868 131 3PY -0.16604 0.05144 0.02279 0.10387 0.01867 132 3PZ -0.25848 0.17656 -0.13651 0.37545 -0.06697 133 4XX -0.06611 -0.00708 -0.09890 0.04651 -0.02803 134 4YY 0.12577 0.01319 0.00122 -0.04102 -0.06552 135 4ZZ -0.05624 -0.02216 0.01875 -0.00881 0.08411 136 4XY 0.02789 0.08757 0.08453 -0.05414 -0.08151 137 4XZ -0.32001 0.02709 -0.11480 -0.08599 -0.00729 138 4YZ 0.07902 -0.10166 -0.01055 -0.01102 -0.03893 139 18 H 1S 0.19035 -0.00546 0.05263 0.03161 -0.03710 140 2S -0.08708 0.06932 -0.08890 0.07035 -0.00629 141 19 O 1S 0.00143 0.00301 0.02141 -0.00516 -0.06146 142 2S -0.08093 0.21712 0.01866 0.11472 -0.92383 143 2PX 0.02068 0.00670 0.06423 -0.05069 -0.01500 144 2PY -0.01419 0.08674 -0.00865 0.02706 -0.08652 145 2PZ -0.02214 -0.05664 -0.02609 -0.01076 -0.02236 146 3S 0.11470 -0.43963 -0.63057 0.06463 3.05757 147 3PX -0.05130 -0.10917 -0.04508 0.01808 -0.25915 148 3PY 0.05113 -0.32745 -0.19708 -0.05771 1.28062 149 3PZ 0.09563 0.24645 0.10300 -0.03714 -0.01313 150 4XX 0.02518 0.38474 -0.11897 -0.26081 -0.22176 151 4YY 0.04343 -0.12825 -0.07754 -0.08051 0.37417 152 4ZZ -0.06041 -0.21919 0.31312 0.30773 -0.42554 153 4XY -0.11170 0.02717 -0.05741 0.04560 -0.09099 154 4XZ -0.00796 -0.23583 0.06029 -0.03284 0.31716 155 4YZ 0.20573 0.24634 0.16015 0.04160 0.09792 156 20 O 1S 0.00140 -0.00298 -0.02147 0.00523 -0.06143 157 2S -0.08079 -0.21691 -0.01918 -0.11417 -0.92408 158 2PX 0.02054 -0.00671 -0.06431 0.05072 -0.01487 159 2PY 0.01414 0.08676 -0.00860 0.02705 0.08661 160 2PZ -0.02209 0.05659 0.02613 0.01071 -0.02238 161 3S 0.11468 0.43876 0.63261 -0.06678 3.05724 162 3PX -0.05084 0.10930 0.04522 -0.01803 -0.25913 163 3PY -0.05116 -0.32723 -0.19805 -0.05688 -1.28069 164 3PZ 0.09544 -0.24627 -0.10325 0.03735 -0.01284 165 4XX 0.02453 -0.38466 0.11868 0.26104 -0.22167 166 4YY 0.04350 0.12827 0.07794 0.08041 0.37409 167 4ZZ -0.05991 0.21922 -0.31358 -0.30752 -0.42538 168 4XY 0.11173 0.02703 -0.05753 0.04568 0.09111 169 4XZ -0.00758 0.23560 -0.05988 0.03237 0.31731 170 4YZ -0.20572 0.24654 0.16017 0.04144 -0.09809 171 21 C 1S 0.01003 -0.00001 0.00003 -0.00003 0.07428 172 2S -0.17432 0.00005 -0.00026 0.00007 -0.43908 173 2PX 0.08377 -0.00005 0.00018 -0.00012 0.37895 174 2PY -0.00001 -0.08065 -0.00676 -0.02807 0.00016 175 2PZ 0.05890 -0.00005 0.00017 -0.00013 0.41722 176 3S -0.06256 0.00031 -0.00066 0.00087 -2.14710 177 3PX -0.11053 -0.00008 0.00013 -0.00030 0.79008 178 3PY -0.00015 -0.05015 -0.12137 -0.02709 0.00040 179 3PZ 0.03573 -0.00019 0.00039 -0.00029 0.57054 180 4XX -0.37001 0.00002 0.00027 -0.00012 0.10358 181 4YY 0.01282 0.00003 0.00006 0.00010 0.02705 182 4ZZ 0.41747 -0.00007 -0.00025 -0.00002 0.04164 183 4XY 0.00009 0.03660 -0.16060 -0.09182 -0.00013 184 4XZ -0.04238 0.00013 -0.00033 0.00024 -0.56709 185 4YZ 0.00005 0.00428 0.31421 0.17760 -0.00026 186 22 H 1S 0.22031 -0.00002 -0.00010 0.00006 -0.01720 187 2S -0.01312 -0.00002 0.00013 -0.00005 0.04489 188 23 H 1S -0.23352 0.00005 0.00007 -0.00005 0.09790 189 2S 0.09476 0.00004 -0.00010 0.00001 0.06379 166 167 168 169 170 V V V V V Eigenvalues -- 2.62742 2.64518 2.67569 2.69296 2.69442 1 1 C 1S 0.02344 -0.02591 -0.04800 0.00118 0.04187 2 2S 0.03966 0.03621 -0.01576 0.28988 -0.04249 3 2PX 0.04955 -0.01443 -0.02150 0.00939 0.06555 4 2PY -0.11843 -0.01557 -0.20957 0.01908 -0.08265 5 2PZ 0.11420 -0.11241 0.02081 -0.06882 0.18443 6 3S -0.48897 1.44587 0.82920 -0.89576 -0.80575 7 3PX -0.03140 -0.28927 0.31670 -0.25703 0.07136 8 3PY 0.04161 -0.42388 -0.69455 0.43157 -0.20037 9 3PZ 0.33117 -0.32335 0.11586 0.21898 0.46090 10 4XX 0.20411 -0.12019 -0.36893 -0.12634 0.22761 11 4YY -0.04509 0.07525 0.65242 -0.02216 0.13053 12 4ZZ -0.11235 -0.03893 -0.40756 0.03278 -0.29289 13 4XY -0.00302 0.01508 -0.08538 -0.16080 0.07769 14 4XZ 0.00051 -0.04243 -0.02759 0.13488 -0.16296 15 4YZ 0.20618 0.04400 -0.11854 -0.33016 0.25498 16 2 C 1S -0.05661 0.05185 -0.01610 0.00462 -0.00418 17 2S 0.00749 0.62628 -0.01423 -0.19454 -0.06806 18 2PX -0.18043 0.13253 -0.07429 -0.14082 0.18654 19 2PY -0.15222 -0.03951 -0.04993 0.03539 0.06820 20 2PZ -0.10570 0.11442 -0.06717 -0.11993 0.26169 21 3S 1.49187 -3.28247 0.56764 0.85157 -0.12922 22 3PX -0.29001 0.49621 -0.24037 -0.09299 0.61728 23 3PY -0.66631 1.76872 -0.22739 -0.50882 0.02161 24 3PZ -0.09906 0.14072 0.18682 -0.10078 0.86612 25 4XX 0.03642 0.08735 0.19015 0.30066 -0.21363 26 4YY -0.39024 -0.18180 0.02098 0.13678 -0.24626 27 4ZZ 0.29661 0.00322 -0.14522 -0.34043 0.39914 28 4XY 0.19824 -0.21195 0.07114 0.08713 -0.43651 29 4XZ 0.63487 -0.23516 0.05623 0.08748 -0.03723 30 4YZ 0.18523 -0.10321 -0.17801 -0.02841 -0.52096 31 3 C 1S -0.05664 -0.05182 0.01604 -0.00466 -0.00418 32 2S 0.00738 -0.62630 0.01414 0.19417 -0.06914 33 2PX -0.18057 -0.13244 0.07446 0.14182 0.18566 34 2PY 0.15219 -0.03966 -0.04985 0.03514 -0.06814 35 2PZ -0.10585 -0.11434 0.06755 0.12132 0.26092 36 3S 1.49369 3.28181 -0.56645 -0.85214 -0.12374 37 3PX -0.29023 -0.49616 0.24098 0.09662 0.61648 38 3PY 0.66702 1.76810 -0.22688 -0.50890 -0.01786 39 3PZ -0.09930 -0.14166 -0.18539 0.10595 0.86584 40 4XX 0.03677 -0.08729 -0.19054 -0.30178 -0.21169 41 4YY -0.39037 0.18185 -0.02182 -0.13843 -0.24477 42 4ZZ 0.29638 -0.00329 0.14628 0.34282 0.39637 43 4XY -0.19796 -0.21174 0.07158 0.08954 0.43591 44 4XZ 0.63520 0.23497 -0.05568 -0.08749 -0.03696 45 4YZ -0.18441 -0.10316 -0.17716 -0.02522 0.52185 46 4 C 1S 0.02345 0.02590 0.04809 -0.00094 0.04179 47 2S 0.04005 -0.03619 0.01576 -0.29026 -0.04087 48 2PX 0.04959 0.01443 0.02176 -0.00902 0.06560 49 2PY 0.11861 -0.01555 -0.20933 0.01956 0.08300 50 2PZ 0.11409 0.11236 -0.02032 0.06993 0.18398 51 3S -0.49022 -1.44574 -0.83094 0.89118 -0.80934 52 3PX -0.03171 0.28949 -0.31639 0.25736 0.07033 53 3PY -0.04166 -0.42356 -0.69447 0.43276 0.19929 54 3PZ 0.33207 0.32342 -0.11430 -0.21683 0.46228 55 4XX 0.20382 0.12008 0.36952 0.12777 0.22621 56 4YY -0.04499 -0.07517 -0.65239 0.02248 0.13115 57 4ZZ -0.11230 0.03894 0.40707 -0.03411 -0.29298 58 4XY 0.00322 0.01521 -0.08504 -0.16137 -0.07673 59 4XZ 0.00021 0.04236 0.02738 -0.13557 -0.16234 60 4YZ -0.20598 0.04417 -0.11849 -0.33167 -0.25317 61 5 H 1S -0.02386 -0.01136 0.07774 0.16903 -0.03589 62 2S 0.04292 0.05048 -0.15065 0.06236 -0.04627 63 6 H 1S -0.06351 -0.07371 0.10671 0.08909 -0.03609 64 2S -0.05803 -0.03255 0.01689 -0.15812 -0.03097 65 7 H 1S -0.02346 0.01141 -0.07779 -0.16934 -0.03474 66 2S 0.04284 -0.05052 0.15054 -0.06252 -0.04622 67 8 H 1S -0.06360 0.07374 -0.10685 -0.08924 -0.03549 68 2S -0.05829 0.03257 -0.01704 0.15807 -0.03193 69 9 C 1S -0.00065 -0.03922 0.02973 -0.03024 0.00192 70 2S -0.05814 -0.17732 0.08301 -0.10930 0.00297 71 2PX 0.10503 -0.08483 0.01838 -0.00639 -0.00620 72 2PY 0.02313 -0.24132 0.18960 -0.23531 0.00097 73 2PZ 0.02049 -0.06658 0.03224 -0.03754 -0.02226 74 3S 0.22493 1.67157 -1.23674 1.21618 -0.08033 75 3PX 0.08593 0.03274 -0.12157 -0.01691 -0.00550 76 3PY 0.04055 -0.89121 0.76084 -0.74893 -0.05083 77 3PZ 0.09777 0.46085 -0.27547 0.09551 0.01963 78 4XX 0.01250 -0.21781 0.22583 -0.23849 -0.00980 79 4YY -0.00167 0.43711 -0.37418 0.48178 0.00564 80 4ZZ 0.05112 -0.17943 0.11277 -0.16607 -0.00858 81 4XY -0.01043 -0.10119 0.03289 0.02035 -0.03011 82 4XZ 0.14128 -0.13134 -0.01443 0.02454 0.00823 83 4YZ -0.00170 -0.05121 0.13372 -0.15506 -0.02635 84 10 H 1S -0.05748 0.00431 0.07113 -0.11218 -0.00914 85 2S 0.02607 0.19606 -0.19756 0.15487 0.06675 86 11 C 1S -0.00060 0.03922 -0.02974 0.03027 0.00178 87 2S -0.05837 0.17745 -0.08308 0.10954 0.00248 88 2PX 0.10495 0.08483 -0.01825 0.00634 -0.00616 89 2PY -0.02346 -0.24126 0.18950 -0.23520 0.00004 90 2PZ 0.02041 0.06668 -0.03229 0.03751 -0.02239 91 3S 0.22351 -1.67172 1.23712 -1.21707 -0.07509 92 3PX 0.08603 -0.03258 0.12160 0.01684 -0.00568 93 3PY -0.04110 -0.89147 0.76108 -0.74889 0.05389 94 3PZ 0.09785 -0.46060 0.27553 -0.09558 0.01983 95 4XX 0.01303 0.21784 -0.22582 0.23841 -0.01078 96 4YY -0.00237 -0.43720 0.37426 -0.48183 0.00777 97 4ZZ 0.05133 0.17946 -0.11283 0.16607 -0.00936 98 4XY 0.01037 -0.10094 0.03280 0.02061 0.02994 99 4XZ 0.14123 0.13132 0.01468 -0.02467 0.00838 100 4YZ 0.00160 -0.05096 0.13356 -0.15463 0.02699 101 12 H 1S -0.05726 -0.00428 -0.07121 0.11214 -0.00967 102 2S 0.02604 -0.19611 0.19779 -0.15470 0.06730 103 13 H 1S 0.20368 -0.05732 0.01480 0.06965 0.12367 104 2S 0.03412 0.33771 -0.13678 -0.13082 -0.05787 105 14 H 1S 0.20379 0.05718 -0.01447 -0.06884 0.12408 106 2S 0.03393 -0.33779 0.13674 0.13040 -0.05880 107 15 C 1S 0.03653 0.09124 0.00240 -0.05534 -0.02266 108 2S -0.07585 0.29576 0.03107 -0.06251 0.08155 109 2PX -0.27701 -0.11486 0.01123 0.02888 0.16192 110 2PY 0.27522 -0.18531 -0.12227 0.22597 -0.03409 111 2PZ -0.20705 -0.07055 0.02526 0.04528 0.16260 112 3S -0.96223 -4.83451 -0.18279 2.08787 0.94332 113 3PX -0.41370 -1.32160 0.09875 0.44817 0.33492 114 3PY 0.05203 -1.45863 -0.45536 0.74452 -0.40710 115 3PZ -0.39137 -1.40686 0.32148 0.36608 0.28541 116 4XX -0.07527 0.19381 -0.09678 -0.37182 0.13191 117 4YY -0.08980 -0.44869 -0.24124 0.44410 -0.21055 118 4ZZ 0.16397 0.23929 0.26535 -0.09731 0.19709 119 4XY 0.31761 -0.10311 -0.11033 0.11559 -0.10454 120 4XZ -0.24137 -0.46364 0.11150 0.17558 0.39474 121 4YZ 0.24390 -0.23588 -0.32432 -0.27926 -0.13629 122 16 H 1S -0.09977 0.20984 0.07964 -0.00877 -0.11829 123 2S -0.07869 -0.56180 -0.02356 0.12853 0.10399 124 17 C 1S 0.03648 -0.09126 -0.00240 0.05523 -0.02297 125 2S -0.07588 -0.29570 -0.03106 0.06289 0.08129 126 2PX -0.27692 0.11503 -0.01119 -0.02807 0.16208 127 2PY -0.27547 -0.18511 -0.12246 0.22604 0.03315 128 2PZ -0.20683 0.07080 -0.02512 -0.04458 0.16288 129 3S -0.96028 4.83513 0.18337 -2.08258 0.95442 130 3PX -0.41321 1.32188 -0.09849 -0.44633 0.33743 131 3PY -0.05285 -1.45746 -0.45506 0.74650 0.40392 132 3PZ -0.39068 1.40806 -0.32105 -0.36492 0.28769 133 4XX -0.07561 -0.19378 0.09698 0.37255 0.12958 134 4YY -0.08993 0.44845 0.24046 -0.44564 -0.20828 135 4ZZ 0.16436 -0.23905 -0.26455 0.09883 0.19688 136 4XY -0.31776 -0.10269 -0.11048 0.11605 0.10440 137 4XZ -0.24085 0.46386 -0.11097 -0.17338 0.39577 138 4YZ -0.24348 -0.23623 -0.32469 -0.27816 0.13875 139 18 H 1S -0.09980 -0.20980 -0.07988 0.00805 -0.11817 140 2S -0.07850 0.56181 0.02369 -0.12788 0.10465 141 19 O 1S 0.01854 0.02776 -0.01416 0.01327 0.00095 142 2S 0.21325 0.11726 -0.06494 0.19116 0.10032 143 2PX 0.00917 0.04493 -0.02454 0.00803 -0.01144 144 2PY 0.01345 -0.02123 0.01437 -0.01865 0.00598 145 2PZ -0.00168 0.01135 -0.01155 0.01807 0.00423 146 3S -0.78472 -0.39764 0.19228 -0.51125 -0.27485 147 3PX 0.09414 -0.18566 0.13896 -0.10533 -0.02400 148 3PY -0.29153 -0.22035 0.11323 -0.21878 -0.14992 149 3PZ 0.03304 -0.07103 0.08058 -0.13597 -0.08437 150 4XX 0.04064 0.11735 -0.07675 0.05984 0.04813 151 4YY -0.06705 -0.13530 0.09215 -0.16112 -0.09907 152 4ZZ 0.11383 0.10236 -0.04297 0.08565 0.04291 153 4XY 0.05747 -0.05741 0.08111 -0.10487 -0.03397 154 4XZ -0.08954 -0.21053 0.10411 -0.09133 0.02059 155 4YZ -0.01688 -0.08577 0.06944 -0.10024 -0.03981 156 20 O 1S 0.01851 -0.02776 0.01419 -0.01327 0.00100 157 2S 0.21336 -0.11743 0.06566 -0.19113 0.10117 158 2PX 0.00905 -0.04493 0.02451 -0.00809 -0.01144 159 2PY -0.01352 -0.02122 0.01433 -0.01862 -0.00590 160 2PZ -0.00170 -0.01136 0.01157 -0.01808 0.00431 161 3S -0.78451 0.39813 -0.19453 0.51128 -0.27701 162 3PX 0.09442 0.18574 -0.13877 0.10507 -0.02447 163 3PY 0.29147 -0.22055 0.11411 -0.21859 0.15079 164 3PZ 0.03312 0.07111 -0.08075 0.13564 -0.08509 165 4XX 0.04046 -0.11738 0.07686 -0.05961 0.04831 166 4YY -0.06696 0.13534 -0.09242 0.16081 -0.09976 167 4ZZ 0.11379 -0.10239 0.04319 -0.08560 0.04327 168 4XY -0.05763 -0.05744 0.08106 -0.10462 0.03451 169 4XZ -0.08950 0.21060 -0.10427 0.09149 0.02029 170 4YZ 0.01684 -0.08581 0.06956 -0.10012 0.04031 171 21 C 1S -0.01675 0.00001 -0.00003 -0.00002 -0.01206 172 2S 0.00890 -0.00008 0.00003 -0.00016 -0.01434 173 2PX -0.06123 0.00009 -0.00013 0.00003 -0.03734 174 2PY -0.00012 -0.25151 0.17476 -0.26590 0.00056 175 2PZ -0.08963 0.00008 -0.00018 -0.00003 -0.06563 176 3S 0.59895 -0.00019 0.00099 0.00061 0.41515 177 3PX -0.27667 0.00008 -0.00056 -0.00036 -0.24203 178 3PY -0.00027 -0.35143 0.23150 -0.32602 0.00064 179 3PZ -0.12382 0.00013 -0.00020 0.00004 -0.04759 180 4XX 0.00337 -0.00005 0.00003 -0.00016 -0.02296 181 4YY -0.01662 0.00016 -0.00012 0.00028 0.00875 182 4ZZ 0.00412 -0.00009 0.00009 0.00000 0.03940 183 4XY 0.00014 0.26235 -0.17504 0.26211 -0.00055 184 4XZ 0.14413 -0.00014 0.00028 0.00002 0.09200 185 4YZ 0.00017 0.26597 -0.18251 0.26997 -0.00056 186 22 H 1S -0.00074 0.00000 0.00002 0.00007 0.02312 187 2S 0.02563 0.00003 0.00007 0.00009 0.04222 188 23 H 1S -0.03127 0.00001 -0.00010 -0.00011 -0.05776 189 2S -0.06393 -0.00001 -0.00007 -0.00007 -0.03434 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76593 2.80386 2.86684 2.87996 1 1 C 1S -0.03529 -0.00445 -0.01175 0.00772 -0.00607 2 2S -0.21528 -0.04659 -0.27638 0.03909 0.02170 3 2PX -0.06096 -0.00918 -0.05050 0.01276 0.01710 4 2PY 0.12098 0.01047 0.04002 -0.01733 -0.00858 5 2PZ -0.20594 -0.00098 0.06667 0.02578 -0.00320 6 3S 2.28262 0.12432 0.19924 -0.33573 0.03999 7 3PX -0.34307 0.03064 0.49671 -0.02462 -0.05196 8 3PY 0.21057 0.01836 0.04625 0.02019 0.04513 9 3PZ -0.97256 -0.04576 -0.40365 0.15960 0.01757 10 4XX -0.01242 -0.00316 0.06133 0.01237 -0.01492 11 4YY -0.35556 -0.00834 -0.13326 0.04040 -0.02515 12 4ZZ 0.36203 0.01985 0.14068 -0.04833 0.00301 13 4XY -0.04684 -0.00774 -0.04518 0.00380 -0.02317 14 4XZ 0.17540 -0.00246 0.08614 -0.02020 -0.01354 15 4YZ -0.15757 -0.01574 -0.03228 0.01505 -0.01003 16 2 C 1S 0.07981 -0.00422 -0.01699 -0.00218 -0.01092 17 2S 0.83708 -0.03458 -0.48228 -0.16636 -0.07345 18 2PX 0.12899 -0.01675 -0.04250 0.00103 -0.02461 19 2PY 0.01611 -0.00266 0.08051 0.02811 -0.00836 20 2PZ -0.01720 -0.01864 -0.09848 0.04600 -0.02216 21 3S -4.27668 0.16141 1.05783 0.35887 0.44499 22 3PX 0.17228 -0.02283 -0.05207 0.08364 -0.04684 23 3PY 1.91977 -0.03062 -0.68756 -0.18273 -0.15626 24 3PZ -0.39772 -0.11332 -0.18532 0.05321 -0.17422 25 4XX 0.24007 0.02713 0.18557 -0.02002 0.03288 26 4YY -0.16946 0.01129 0.00210 0.02499 0.00309 27 4ZZ -0.29034 -0.03078 -0.05344 0.06301 -0.02614 28 4XY -0.19872 0.03004 -0.03039 -0.01939 0.04580 29 4XZ -0.28916 0.00060 -0.04605 0.01698 0.03650 30 4YZ 0.07338 0.02826 0.12961 -0.04423 0.04017 31 3 C 1S -0.07982 -0.00423 0.01698 0.00219 -0.01091 32 2S -0.83698 -0.03453 0.48227 0.16645 -0.07342 33 2PX -0.12902 -0.01674 0.04248 -0.00099 -0.02469 34 2PY 0.01616 0.00266 0.08056 0.02806 0.00837 35 2PZ 0.01719 -0.01860 0.09841 -0.04598 -0.02227 36 3S 4.27683 0.16146 -1.05750 -0.35950 0.44511 37 3PX -0.17238 -0.02304 0.05176 -0.08353 -0.04710 38 3PY 1.91996 0.03061 -0.68676 -0.18302 0.15624 39 3PZ 0.39660 -0.11320 0.18552 -0.05286 -0.17451 40 4XX -0.24003 0.02696 -0.18559 0.01998 0.03297 41 4YY 0.16940 0.01126 -0.00197 -0.02504 0.00308 42 4ZZ 0.29032 -0.03057 0.05335 -0.06293 -0.02619 43 4XY -0.19855 -0.03009 -0.03044 -0.01933 -0.04588 44 4XZ 0.28948 0.00067 0.04622 -0.01705 0.03655 45 4YZ 0.07352 -0.02825 0.12954 -0.04421 -0.04033 46 4 C 1S 0.03530 -0.00444 0.01175 -0.00772 -0.00607 47 2S 0.21531 -0.04670 0.27630 -0.03909 0.02164 48 2PX 0.06097 -0.00918 0.05049 -0.01278 0.01707 49 2PY 0.12114 -0.01041 0.04001 -0.01736 0.00853 50 2PZ 0.20589 -0.00091 -0.06668 -0.02577 -0.00323 51 3S -2.28284 0.12454 -0.19913 0.33566 0.04006 52 3PX 0.34314 0.03091 -0.49661 0.02463 -0.05176 53 3PY 0.21128 -0.01810 0.04618 0.02016 -0.04541 54 3PZ 0.97248 -0.04574 0.40374 -0.15965 0.01742 55 4XX 0.01241 -0.00315 -0.06134 -0.01236 -0.01489 56 4YY 0.35539 -0.00814 0.13322 -0.04036 -0.02529 57 4ZZ -0.36184 0.01968 -0.14059 0.04830 0.00316 58 4XY -0.04712 0.00766 -0.04529 0.00380 0.02316 59 4XZ -0.17542 -0.00249 -0.08617 0.02023 -0.01348 60 4YZ -0.15815 0.01564 -0.03254 0.01511 0.01009 61 5 H 1S -0.09116 0.00560 -0.11184 0.02475 0.02017 62 2S -0.08262 -0.05638 -0.10173 0.00541 0.00231 63 6 H 1S -0.08219 -0.00732 0.06372 0.00167 -0.02116 64 2S -0.07233 0.01778 0.22399 -0.01485 -0.02810 65 7 H 1S 0.09117 0.00551 0.11181 -0.02478 0.02011 66 2S 0.08266 -0.05644 0.10168 -0.00537 0.00218 67 8 H 1S 0.08218 -0.00728 -0.06378 -0.00163 -0.02114 68 2S 0.07233 0.01785 -0.22400 0.01488 -0.02806 69 9 C 1S -0.02041 0.02614 0.10185 -0.01589 0.02801 70 2S -0.15119 -0.09139 0.64183 0.06181 -0.18663 71 2PX 0.04674 -0.25709 -0.27620 -0.09514 -0.32201 72 2PY 0.13901 -0.17849 0.23355 -0.28258 -0.08292 73 2PZ 0.05910 -0.16151 -0.03079 -0.07249 -0.22881 74 3S 1.07874 -0.61049 -5.68162 0.43153 -0.96959 75 3PX 0.11841 -0.18950 -0.75618 -0.02154 -0.37006 76 3PY -0.02885 -0.16170 2.30507 -0.29547 -0.32807 77 3PZ 0.50486 -0.19736 -1.89535 -0.01287 -0.33059 78 4XX 0.21056 -0.03737 0.18627 -0.23071 -0.22117 79 4YY -0.32761 -0.04508 -0.47794 0.55711 0.21590 80 4ZZ 0.03544 0.09113 0.11919 -0.30828 -0.07984 81 4XY 0.04327 -0.25623 -0.00791 0.44735 -0.13230 82 4XZ 0.00900 -0.18782 -0.42147 -0.10631 -0.37877 83 4YZ 0.05481 -0.18854 0.38968 0.50462 -0.10478 84 10 H 1S 0.04893 -0.02755 0.25016 0.27600 0.05051 85 2S -0.04062 0.05102 -0.71636 -0.10439 0.01787 86 11 C 1S 0.02040 0.02610 -0.10187 0.01585 0.02805 87 2S 0.15116 -0.09149 -0.64200 -0.06156 -0.18661 88 2PX -0.04673 -0.25694 0.27634 0.09564 -0.32192 89 2PY 0.13893 0.17838 0.23341 -0.28267 0.08239 90 2PZ -0.05912 -0.16147 0.03076 0.07290 -0.22871 91 3S -1.07845 -0.60872 5.68203 -0.43025 -0.97072 92 3PX -0.11836 -0.18934 0.75594 0.02211 -0.37019 93 3PY -0.02924 0.16206 2.30620 -0.29586 0.32714 94 3PZ -0.50476 -0.19681 1.89485 0.01340 -0.33079 95 4XX -0.21060 -0.03764 -0.18620 0.23081 -0.22099 96 4YY 0.32769 -0.04479 0.47828 -0.55685 0.21532 97 4ZZ -0.03543 0.09114 -0.11952 0.30800 -0.07945 98 4XY 0.04313 0.25634 -0.00810 0.44742 0.13256 99 4XZ -0.00894 -0.18768 0.42160 0.10653 -0.37872 100 4YZ 0.05458 0.18875 0.38942 0.50485 0.10514 101 12 H 1S -0.04896 -0.02779 -0.25012 -0.27605 0.05019 102 2S 0.04059 0.05124 0.71654 0.10435 0.01793 103 13 H 1S -0.11619 -0.02563 -0.04143 0.01885 -0.02168 104 2S 0.44595 0.01669 -0.11977 -0.05357 0.03659 105 14 H 1S 0.11622 -0.02565 0.04154 -0.01883 -0.02169 106 2S -0.44602 0.01663 0.12003 0.05351 0.03659 107 15 C 1S 0.03641 0.00323 -0.00783 -0.00508 0.00693 108 2S 0.29407 0.05995 -0.04154 0.01523 0.13548 109 2PX -0.12049 -0.00291 0.03300 0.00524 -0.01193 110 2PY 0.19066 0.00784 -0.00854 0.03247 0.04023 111 2PZ -0.08430 -0.01760 0.01749 -0.00476 -0.02915 112 3S -3.14440 -0.20782 1.03481 0.26975 -0.42646 113 3PX -1.22946 -0.08265 0.40683 0.03837 -0.19549 114 3PY -0.53665 0.05184 0.22302 0.14418 0.04303 115 3PZ -1.31371 -0.02260 0.38879 0.03339 -0.09457 116 4XX -0.22858 -0.02252 -0.00537 -0.01799 -0.04932 117 4YY 0.29251 0.00212 0.00568 0.04843 -0.01550 118 4ZZ -0.05804 -0.00931 0.01547 -0.05297 0.00260 119 4XY 0.06442 0.00881 0.03100 0.01528 0.02447 120 4XZ -0.34512 -0.03737 0.02869 -0.03091 -0.06118 121 4YZ -0.20065 0.00513 -0.01933 0.04906 0.01945 122 16 H 1S 0.12363 0.02204 0.01170 -0.00246 0.02007 123 2S -0.42536 -0.00039 0.13480 0.01617 -0.02760 124 17 C 1S -0.03641 0.00323 0.00785 0.00507 0.00694 125 2S -0.29399 0.05992 0.04150 -0.01543 0.13543 126 2PX 0.12044 -0.00289 -0.03309 -0.00522 -0.01189 127 2PY 0.19065 -0.00775 -0.00863 0.03254 -0.04013 128 2PZ 0.08418 -0.01759 -0.01754 0.00478 -0.02909 129 3S 3.14443 -0.20797 -1.03540 -0.26913 -0.42628 130 3PX 1.22938 -0.08262 -0.40705 -0.03809 -0.19524 131 3PY -0.53554 -0.05169 0.22268 0.14422 -0.04293 132 3PZ 1.31402 -0.02247 -0.38922 -0.03333 -0.09434 133 4XX 0.22851 -0.02238 0.00534 0.01805 -0.04922 134 4YY -0.29280 0.00194 -0.00566 -0.04834 -0.01569 135 4ZZ 0.05837 -0.00927 -0.01546 0.05292 0.00272 136 4XY 0.06462 -0.00879 0.03092 0.01535 -0.02449 137 4XZ 0.34510 -0.03733 -0.02883 0.03099 -0.06103 138 4YZ -0.20040 -0.00524 -0.01937 0.04917 -0.01936 139 18 H 1S -0.12369 0.02201 -0.01169 0.00243 0.02006 140 2S 0.42530 -0.00037 -0.13489 -0.01613 -0.02753 141 19 O 1S -0.02197 -0.04851 0.03129 -0.03037 0.00135 142 2S -0.42690 -0.32901 0.85447 -0.04179 0.00696 143 2PX 0.00657 0.00125 -0.05074 -0.02993 0.04381 144 2PY 0.00614 0.07701 0.04190 0.02981 0.05008 145 2PZ -0.01052 0.00312 -0.01562 -0.02247 0.03255 146 3S 1.35510 1.35264 -2.86429 0.44226 -0.02046 147 3PX -0.11321 -0.25798 0.65523 0.18066 -1.07623 148 3PY 0.45645 0.17161 -0.96892 0.06301 -0.44133 149 3PZ 0.05624 -0.12547 0.17169 0.15533 -0.86886 150 4XX -0.07416 0.23274 -0.02388 0.04057 0.31509 151 4YY 0.17117 -0.51160 -0.23116 -0.15037 -0.30449 152 4ZZ -0.09893 0.06931 0.25487 -0.07264 0.05398 153 4XY 0.11078 0.11524 0.06529 0.43340 -0.64955 154 4XZ 0.16060 0.60820 -0.24032 0.17613 0.18692 155 4YZ 0.13748 0.14064 -0.13005 0.28935 -0.54285 156 20 O 1S 0.02198 -0.04852 -0.03127 0.03038 0.00139 157 2S 0.42697 -0.32950 -0.85392 0.04182 0.00706 158 2PX -0.00656 0.00133 0.05071 0.02987 0.04385 159 2PY 0.00617 -0.07698 0.04192 0.02990 -0.05003 160 2PZ 0.01051 0.00316 0.01566 0.02242 0.03259 161 3S -1.35546 1.35402 2.86267 -0.44242 -0.02114 162 3PX 0.11316 -0.25826 -0.65470 -0.17933 -1.07657 163 3PY 0.45647 -0.17223 -0.96857 0.06238 0.44090 164 3PZ -0.05631 -0.12550 -0.17153 -0.15425 -0.86926 165 4XX 0.07404 0.23282 0.02370 -0.04118 0.31469 166 4YY -0.17095 -0.51154 0.23124 0.15121 -0.30370 167 4ZZ 0.09887 0.06922 -0.25475 0.07237 0.05380 168 4XY 0.11083 -0.11468 0.06532 0.43252 0.65035 169 4XZ -0.16078 0.60845 0.23997 -0.17672 0.18637 170 4YZ 0.13755 -0.14030 -0.12997 0.28864 0.54341 171 21 C 1S 0.00000 0.02773 -0.00002 0.00005 -0.07866 172 2S -0.00004 -0.01874 0.00009 -0.00011 0.25251 173 2PX -0.00006 0.05924 0.00000 0.00011 -0.29568 174 2PY 0.39078 -0.00012 -0.51830 0.34026 0.00014 175 2PZ -0.00008 0.07560 -0.00001 0.00014 -0.32737 176 3S 0.00012 -0.75674 0.00064 -0.00131 2.15278 177 3PX -0.00007 0.00928 -0.00009 0.00022 -0.37834 178 3PY 0.38409 -0.00009 -0.28906 0.32208 0.00010 179 3PZ -0.00002 -0.03203 0.00001 0.00017 -0.35552 180 4XX 0.00009 0.39410 -0.00026 0.00021 -0.35335 181 4YY -0.00013 -0.74232 0.00043 -0.00039 0.56676 182 4ZZ 0.00006 0.40250 -0.00023 0.00019 -0.24787 183 4XY -0.35223 0.00035 0.39844 -0.12340 -0.00023 184 4XZ 0.00009 0.14360 -0.00009 -0.00005 0.16512 185 4YZ -0.31666 0.00032 0.32477 -0.27980 -0.00030 186 22 H 1S -0.00001 -0.07778 0.00003 0.00001 0.00247 187 2S -0.00001 0.16848 -0.00007 0.00007 -0.15180 188 23 H 1S 0.00002 -0.09325 0.00000 0.00005 -0.05902 189 2S -0.00010 0.22035 -0.00011 0.00009 -0.15265 176 177 178 179 180 V V V V V Eigenvalues -- 2.94458 3.10575 3.13121 4.00621 4.10571 1 1 C 1S 0.00107 0.00686 -0.03691 0.06651 0.01622 2 2S -0.06636 0.19567 0.02981 -0.46062 0.06789 3 2PX 0.03444 0.02766 -0.02568 -0.01903 0.03803 4 2PY -0.12625 0.00900 0.05805 0.02755 -0.01918 5 2PZ 0.12795 -0.05884 -0.14378 0.00918 0.03091 6 3S -0.24498 -0.11383 1.19774 -0.20603 -0.86981 7 3PX 0.09393 -0.34154 -0.16144 0.12567 0.03449 8 3PY -0.72591 0.15670 -0.02085 -0.03461 0.17304 9 3PZ 0.55389 0.09774 -0.32376 0.00236 0.47701 10 4XX -0.01173 -0.01206 -0.20097 0.28873 0.05253 11 4YY 0.36529 -0.06424 -0.00106 0.24068 0.00146 12 4ZZ -0.34542 -0.00597 0.07867 0.24862 -0.04202 13 4XY 0.04016 0.02389 -0.06247 -0.00046 -0.00710 14 4XZ -0.11563 -0.00298 -0.01335 -0.02079 -0.06515 15 4YZ 0.10555 0.03759 -0.31208 0.00147 0.01850 16 2 C 1S 0.00269 0.00739 0.05160 0.01870 0.02618 17 2S -0.22324 0.37736 0.09966 -0.25439 -0.58095 18 2PX 0.21129 0.01247 0.17928 -0.02140 -0.05975 19 2PY 0.14429 -0.05422 0.05567 0.00593 0.00031 20 2PZ 0.24006 0.02629 0.11044 -0.02747 -0.03782 21 3S -0.36162 -0.85357 -1.91391 0.29208 1.23076 22 3PX 0.85890 -0.08775 0.11739 -0.05147 0.09005 23 3PY -0.03491 0.47550 0.86030 -0.18147 -0.81108 24 3PZ 1.12984 -0.03610 -0.21930 -0.07149 0.20563 25 4XX -0.15717 -0.07178 -0.09808 0.13824 0.26083 26 4YY -0.04335 -0.11017 0.46052 0.10316 0.20106 27 4ZZ 0.17151 0.02587 -0.34379 0.09633 0.23234 28 4XY -0.39087 0.01014 0.01666 0.03130 0.01398 29 4XZ -0.17237 0.07707 -0.44749 0.01481 0.08637 30 4YZ -0.46125 0.01159 -0.00100 0.04408 -0.00805 31 3 C 1S -0.00270 -0.00738 -0.05161 0.01876 -0.02609 32 2S 0.22322 -0.37740 -0.09969 -0.25500 0.58016 33 2PX -0.21133 -0.01249 -0.17929 -0.02146 0.05979 34 2PY 0.14410 -0.05420 0.05558 -0.00597 0.00028 35 2PZ -0.24015 -0.02625 -0.11046 -0.02756 0.03782 36 3S 0.36173 0.85347 1.91408 0.29248 -1.23052 37 3PX -0.85922 0.08798 -0.11734 -0.05161 -0.09007 38 3PY -0.03558 0.47515 0.86036 0.18180 -0.81076 39 3PZ -1.12980 0.03598 0.21884 -0.07144 -0.20516 40 4XX 0.15726 0.07176 0.09815 0.13859 -0.26044 41 4YY 0.04275 0.11022 -0.46054 0.10337 -0.20066 42 4ZZ -0.17099 -0.02585 0.34373 0.09668 -0.23195 43 4XY -0.39082 0.01012 0.01704 -0.03132 0.01392 44 4XZ 0.17267 -0.07711 0.44756 0.01485 -0.08638 45 4YZ -0.46137 0.01152 -0.00031 -0.04411 -0.00812 46 4 C 1S -0.00107 -0.00686 0.03692 0.06659 -0.01614 47 2S 0.06633 -0.19556 -0.02976 -0.46158 -0.06844 48 2PX -0.03443 -0.02765 0.02572 -0.01908 -0.03801 49 2PY -0.12632 0.00903 0.05816 -0.02751 -0.01923 50 2PZ -0.12786 0.05883 0.14376 0.00927 -0.03085 51 3S 0.24507 0.11362 -1.19793 -0.20576 0.86945 52 3PX -0.09368 0.34137 0.16149 0.12628 -0.03459 53 3PY -0.72631 0.15686 -0.02058 0.03514 0.17283 54 3PZ -0.55346 -0.09783 0.32382 0.00204 -0.47710 55 4XX 0.01177 0.01205 0.20101 0.28914 -0.05215 56 4YY -0.36516 0.06428 0.00073 0.24122 -0.00115 57 4ZZ 0.34527 0.00590 -0.07838 0.24894 0.04226 58 4XY 0.04042 0.02386 -0.06242 0.00049 -0.00705 59 4XZ 0.11565 0.00298 0.01339 -0.02081 0.06512 60 4YZ 0.10601 0.03756 -0.31215 -0.00153 0.01853 61 5 H 1S 0.01113 0.03984 0.04582 -0.01857 0.10068 62 2S -0.00861 0.10167 -0.09751 -0.03420 -0.14536 63 6 H 1S 0.00178 -0.03760 -0.01599 -0.02333 -0.01834 64 2S 0.00278 -0.13852 -0.07814 0.11731 -0.05999 65 7 H 1S -0.01116 -0.03982 -0.04578 -0.01869 -0.10073 66 2S 0.00854 -0.10158 0.09752 -0.03426 0.14550 67 8 H 1S -0.00178 0.03763 0.01597 -0.02332 0.01830 68 2S -0.00277 0.13849 0.07813 0.11767 0.06012 69 9 C 1S 0.01521 -0.05496 -0.02318 -0.01583 -0.08286 70 2S 0.20090 -0.14343 -0.05585 0.24659 0.76999 71 2PX -0.01436 0.40494 0.06157 -0.05276 -0.15497 72 2PY 0.06656 0.23597 0.03984 -0.04198 0.10379 73 2PZ 0.03112 0.19926 0.03797 -0.00441 -0.06218 74 3S -1.13232 2.85748 1.07462 -0.87131 -2.53982 75 3PX -0.19101 1.00643 0.26678 -0.33892 -1.11925 76 3PY 0.48955 -0.28780 -0.34344 -0.07324 0.49154 77 3PZ -0.48581 1.49285 0.47151 -0.33609 -1.34348 78 4XX 0.03894 0.30780 0.04749 -0.04373 -0.40547 79 4YY -0.12587 -0.24498 -0.03986 -0.07665 -0.50463 80 4ZZ 0.00489 -0.00973 -0.03495 -0.05297 -0.37514 81 4XY -0.02557 0.44158 0.06471 0.08594 0.01250 82 4XZ -0.03141 0.47068 0.07842 -0.05429 -0.12131 83 4YZ -0.01447 0.33462 0.07129 0.06453 0.03975 84 10 H 1S -0.01791 0.14803 0.05649 0.08757 0.07020 85 2S -0.14511 0.20820 0.09773 -0.04027 -0.39989 86 11 C 1S -0.01522 0.05496 0.02318 -0.01590 0.08297 87 2S -0.20087 0.14354 0.05586 0.24751 -0.77053 88 2PX 0.01443 -0.40503 -0.06160 -0.05292 0.15492 89 2PY 0.06652 0.23584 0.03982 0.04185 0.10386 90 2PZ -0.03109 -0.19929 -0.03798 -0.00442 0.06215 91 3S 1.13253 -2.85739 -1.07466 -0.87412 2.53862 92 3PX 0.19099 -1.00646 -0.26672 -0.34021 1.11884 93 3PY 0.48975 -0.28882 -0.34371 0.07196 0.49243 94 3PZ 0.48573 -1.49282 -0.47140 -0.33770 1.34285 95 4XX -0.03888 -0.30805 -0.04754 -0.04411 0.40594 96 4YY 0.12582 0.24535 0.03995 -0.07733 0.50502 97 4ZZ -0.00487 0.00956 0.03493 -0.05331 0.37550 98 4XY -0.02565 0.44128 0.06469 -0.08593 0.01242 99 4XZ 0.03151 -0.47093 -0.07846 -0.05443 0.12123 100 4YZ -0.01454 0.33438 0.07126 -0.06457 0.03969 101 12 H 1S 0.01791 -0.14807 -0.05650 0.08759 -0.07017 102 2S 0.14514 -0.20833 -0.09776 -0.04092 0.39997 103 13 H 1S -0.03105 -0.04409 0.20523 -0.01769 0.00164 104 2S -0.00279 0.13998 0.04740 0.08721 -0.23759 105 14 H 1S 0.03107 0.04402 -0.20526 -0.01769 -0.00167 106 2S 0.00285 -0.14015 -0.04746 0.08704 0.23788 107 15 C 1S 0.00100 0.00439 0.05713 -0.03380 0.00897 108 2S -0.02734 0.22676 -0.08224 0.31099 -0.39578 109 2PX -0.17681 0.01766 -0.08613 -0.02377 0.02794 110 2PY 0.40581 -0.01756 -0.07883 0.03268 0.02160 111 2PZ -0.16383 -0.00507 -0.04914 -0.03627 0.03554 112 3S 0.11092 -1.02872 -2.10516 -0.18999 1.45191 113 3PX -0.68066 -0.37088 -0.61944 -0.12038 0.55472 114 3PY 1.46884 -0.34363 -0.58823 0.03460 0.60853 115 3PZ -0.46072 -0.21253 -0.71448 -0.05108 0.45504 116 4XX -0.35292 -0.04128 0.14034 -0.18809 0.15014 117 4YY 0.64495 -0.00468 -0.38756 -0.14235 0.22133 118 4ZZ -0.26169 -0.05588 0.35604 -0.15362 0.10036 119 4XY 0.27723 -0.13506 0.55075 0.01524 -0.01977 120 4XZ -0.38735 -0.03615 -0.02819 -0.03913 0.07219 121 4YZ 0.30989 -0.08194 0.45085 0.01226 -0.04290 122 16 H 1S 0.00032 0.07438 -0.29575 0.03219 0.00481 123 2S 0.02803 -0.12662 -0.07915 -0.03821 0.21908 124 17 C 1S -0.00099 -0.00440 -0.05713 -0.03379 -0.00885 125 2S 0.02729 -0.22672 0.08225 0.31068 0.39507 126 2PX 0.17674 -0.01762 0.08612 -0.02374 -0.02797 127 2PY 0.40593 -0.01754 -0.07880 -0.03272 0.02157 128 2PZ 0.16355 0.00510 0.04920 -0.03622 -0.03560 129 3S -0.11113 1.02911 2.10526 -0.18910 -1.45256 130 3PX 0.68047 0.37101 0.61946 -0.12001 -0.55492 131 3PY 1.46916 -0.34339 -0.58765 -0.03501 0.60814 132 3PZ 0.45971 0.21289 0.71490 -0.05073 -0.45556 133 4XX 0.35285 0.04128 -0.14043 -0.18797 -0.14971 134 4YY -0.64453 0.00453 0.38815 -0.14221 -0.22096 135 4ZZ 0.26136 0.05598 -0.35654 -0.15351 -0.09987 136 4XY 0.27758 -0.13503 0.55069 -0.01526 -0.01982 137 4XZ 0.38711 0.03628 0.02781 -0.03906 -0.07222 138 4YZ 0.31063 -0.08190 0.45030 -0.01223 -0.04282 139 18 H 1S -0.00031 -0.07441 0.29573 0.03219 -0.00484 140 2S -0.02803 0.12665 0.07914 -0.03805 -0.21901 141 19 O 1S 0.00777 0.00148 0.00816 -0.38235 0.39989 142 2S 0.14688 -0.41012 -0.13641 -0.38952 0.57595 143 2PX 0.00759 -0.00745 0.00148 0.05586 -0.07598 144 2PY 0.00947 0.02952 0.00256 -0.13505 0.17060 145 2PZ 0.00771 -0.00941 -0.00616 0.02059 -0.00399 146 3S -0.59125 1.45527 0.40866 4.65533 -5.24032 147 3PX 0.06275 -1.36965 -0.28216 -0.18096 0.81927 148 3PY -0.20469 -0.03435 0.06786 0.95556 -0.82479 149 3PZ -0.02819 -0.98145 -0.16609 -0.01616 0.39212 150 4XX -0.00152 0.50076 0.12323 -1.23349 1.20294 151 4YY -0.04092 -0.38790 -0.02766 -1.13428 1.25912 152 4ZZ 0.04665 0.13372 0.04516 -1.29838 1.35526 153 4XY -0.04395 -0.42470 -0.07199 0.03967 0.14549 154 4XZ -0.02099 0.40054 0.06575 0.08301 -0.23280 155 4YZ -0.07269 -0.38069 -0.05768 0.08584 0.07050 156 20 O 1S -0.00778 -0.00147 -0.00815 -0.38205 -0.40019 157 2S -0.14681 0.41002 0.13640 -0.38906 -0.57636 158 2PX -0.00762 0.00747 -0.00147 0.05579 0.07600 159 2PY 0.00948 0.02954 0.00257 0.13495 0.17071 160 2PZ -0.00772 0.00938 0.00616 0.02054 0.00399 161 3S 0.59117 -1.45523 -0.40873 4.65112 5.24430 162 3PX -0.06242 1.36957 0.28208 -0.17996 -0.81921 163 3PY -0.20474 -0.03376 0.06801 -0.95490 -0.82599 164 3PZ 0.02842 0.98163 0.16604 -0.01548 -0.39191 165 4XX 0.00145 -0.50043 -0.12316 -1.23263 -1.20402 166 4YY 0.04089 0.38756 0.02760 -1.13342 -1.25983 167 4ZZ -0.04663 -0.13354 -0.04512 -1.29732 -1.35631 168 4XY -0.04409 -0.42508 -0.07204 -0.03982 0.14549 169 4XZ 0.02097 -0.40034 -0.06571 0.08284 0.23279 170 4YZ -0.07281 -0.38103 -0.05770 -0.08595 0.07041 171 21 C 1S 0.00001 0.00000 0.00000 -0.11844 -0.00012 172 2S 0.00000 -0.00004 -0.00004 0.95143 0.00080 173 2PX 0.00005 0.00007 0.00001 0.13751 0.00006 174 2PY -0.14721 -0.36059 -0.02374 0.00006 -0.06090 175 2PZ 0.00005 0.00008 0.00000 0.11878 0.00008 176 3S -0.00023 -0.00007 0.00010 -2.06047 -0.00054 177 3PX 0.00004 0.00017 -0.00002 0.55605 0.00042 178 3PY -0.11066 -0.80268 -0.11774 0.00033 -0.41062 179 3PZ 0.00004 0.00010 0.00003 0.60170 0.00028 180 4XX -0.00001 -0.00010 -0.00001 -0.55708 -0.00048 181 4YY 0.00000 0.00021 0.00004 -0.37545 -0.00049 182 4ZZ -0.00001 -0.00009 0.00000 -0.55291 -0.00046 183 4XY 0.09550 0.36571 0.03331 -0.00002 -0.04179 184 4XZ -0.00004 -0.00012 -0.00001 -0.05092 0.00000 185 4YZ 0.09448 0.34663 0.03835 -0.00001 -0.11136 186 22 H 1S 0.00001 0.00000 0.00000 0.22759 0.00009 187 2S 0.00002 -0.00001 0.00001 0.00610 -0.00014 188 23 H 1S 0.00000 0.00001 -0.00001 0.22973 0.00013 189 2S 0.00005 0.00002 -0.00004 -0.03670 -0.00011 181 182 183 184 185 V V V V V Eigenvalues -- 4.12767 4.25203 4.26809 4.36205 4.37016 1 1 C 1S -0.14561 -0.21558 -0.11472 -0.13212 0.11881 2 2S 0.90784 1.08857 0.64730 0.60806 -0.81852 3 2PX -0.00338 0.01853 -0.01042 -0.04726 0.01342 4 2PY -0.02245 -0.00010 -0.01531 0.01502 -0.03976 5 2PZ -0.01939 0.03381 0.03517 0.03765 -0.02195 6 3S 0.48716 0.94706 0.35321 0.53389 0.08011 7 3PX 0.01736 -0.02348 0.07102 0.18609 -0.21788 8 3PY 0.06777 0.06729 0.01877 0.02711 -0.13389 9 3PZ 0.08601 -0.04609 0.02126 -0.07349 -0.30274 10 4XX -0.57846 -0.82332 -0.44155 -0.48591 0.48217 11 4YY -0.50051 -0.70375 -0.39417 -0.42842 0.56131 12 4ZZ -0.56884 -0.80154 -0.46369 -0.45722 0.46793 13 4XY -0.00710 0.00232 0.00009 0.00626 0.01884 14 4XZ 0.00274 0.01461 -0.01211 0.01375 -0.02757 15 4YZ -0.01477 -0.01448 -0.00126 -0.04849 0.03753 16 2 C 1S -0.10988 -0.06751 -0.02800 -0.12755 0.19347 17 2S 0.69579 0.34301 0.06245 0.56008 -0.67568 18 2PX -0.05141 0.09097 -0.03157 -0.00749 0.09421 19 2PY -0.04692 0.05459 -0.00658 0.02429 -0.04387 20 2PZ -0.00559 0.10238 -0.00154 0.01733 0.02719 21 3S 0.23795 0.50315 0.05700 0.68394 -1.49443 22 3PX -0.03896 -0.16170 0.10914 0.07487 0.08028 23 3PY -0.00524 -0.15516 -0.10783 -0.10426 0.70465 24 3PZ -0.03946 -0.19919 0.06670 -0.13892 -0.01845 25 4XX -0.38354 -0.31953 -0.04978 -0.40356 0.61200 26 4YY -0.43485 -0.27963 -0.10339 -0.49637 0.60372 27 4ZZ -0.33202 -0.22098 -0.01365 -0.40775 0.54817 28 4XY 0.03500 -0.07467 -0.01677 -0.03129 -0.05366 29 4XZ 0.07329 -0.04741 0.02946 -0.03577 -0.13782 30 4YZ -0.00682 -0.09563 -0.01759 -0.00654 -0.01184 31 3 C 1S -0.10994 -0.06745 -0.02796 -0.12652 -0.19421 32 2S 0.69649 0.34269 0.06214 0.55662 0.67895 33 2PX -0.05138 0.09099 -0.03158 -0.00704 -0.09422 34 2PY 0.04692 -0.05450 0.00658 -0.02404 -0.04406 35 2PZ -0.00559 0.10240 -0.00155 0.01742 -0.02706 36 3S 0.23740 0.50310 0.05715 0.67535 1.49855 37 3PX -0.03900 -0.16181 0.10916 0.07520 -0.07997 38 3PY 0.00469 0.15505 0.10803 0.10005 0.70530 39 3PZ -0.03959 -0.19925 0.06661 -0.13916 0.01728 40 4XX -0.38389 -0.31933 -0.04959 -0.40031 -0.61435 41 4YY -0.43517 -0.27930 -0.10321 -0.49318 -0.60659 42 4ZZ -0.33239 -0.22088 -0.01351 -0.40493 -0.55059 43 4XY -0.03493 0.07464 0.01680 0.03152 -0.05337 44 4XZ 0.07329 -0.04746 0.02947 -0.03652 0.13763 45 4YZ 0.00691 0.09566 0.01764 0.00655 -0.01173 46 4 C 1S -0.14564 -0.21553 -0.11469 -0.13129 -0.11949 47 2S 0.90795 1.08831 0.64716 0.60239 0.82157 48 2PX -0.00341 0.01850 -0.01040 -0.04726 -0.01368 49 2PY 0.02242 0.00015 0.01534 -0.01477 -0.03984 50 2PZ -0.01944 0.03381 0.03516 0.03755 0.02218 51 3S 0.48776 0.94682 0.35300 0.53368 -0.07735 52 3PX 0.01732 -0.02324 0.07098 0.18529 0.21908 53 3PY -0.06764 -0.06738 -0.01882 -0.02632 -0.13379 54 3PZ 0.08584 -0.04603 0.02138 -0.07560 0.30241 55 4XX -0.57858 -0.82314 -0.44144 -0.48257 -0.48465 56 4YY -0.50061 -0.70352 -0.39408 -0.42446 -0.56346 57 4ZZ -0.56890 -0.80143 -0.46361 -0.45400 -0.47029 58 4XY 0.00708 -0.00236 -0.00013 -0.00635 0.01888 59 4XZ 0.00278 0.01460 -0.01214 0.01366 0.02762 60 4YZ 0.01475 0.01442 0.00120 0.04829 0.03787 61 5 H 1S 0.06196 0.06902 0.03396 0.02843 -0.03709 62 2S -0.18203 -0.21806 -0.14849 -0.26814 0.21332 63 6 H 1S 0.05449 0.05963 0.04200 0.05742 -0.08164 64 2S -0.17675 -0.22843 -0.07682 -0.01620 0.14864 65 7 H 1S 0.06194 0.06902 0.03398 0.02811 0.03725 66 2S -0.18200 -0.21816 -0.14854 -0.26687 -0.21486 67 8 H 1S 0.05448 0.05965 0.04197 0.05702 0.08193 68 2S -0.17678 -0.22834 -0.07685 -0.01499 -0.14865 69 9 C 1S -0.19134 -0.07296 0.14514 0.25540 0.11865 70 2S 1.23055 0.54253 -0.63411 -1.30679 -0.93129 71 2PX -0.05220 -0.01533 0.00532 0.01086 0.03729 72 2PY -0.06972 -0.06630 -0.00608 0.03798 -0.08648 73 2PZ -0.03586 -0.00409 0.04881 0.08633 0.03217 74 3S 0.46647 -0.12371 -0.41143 -1.23850 -0.31950 75 3PX 0.05149 -0.27409 0.01905 0.02087 -0.32881 76 3PY 0.03797 0.04781 0.18470 -0.09208 -0.03850 77 3PZ -0.00278 -0.29392 -0.16505 -0.24589 0.02289 78 4XX -0.77691 -0.32339 0.50705 0.99548 0.56232 79 4YY -0.69181 -0.27498 0.44727 0.87095 0.64300 80 4ZZ -0.76269 -0.32063 0.52724 0.98063 0.52227 81 4XY -0.01172 -0.00351 0.02673 0.04979 0.03232 82 4XZ -0.01774 -0.06142 -0.00856 0.06504 0.00610 83 4YZ 0.00492 -0.02032 -0.00692 -0.00395 -0.00793 84 10 H 1S 0.09948 0.01252 -0.08138 -0.07068 -0.08978 85 2S -0.18710 -0.17308 0.01697 0.20763 0.13779 86 11 C 1S -0.19127 -0.07294 0.14514 0.25606 -0.11728 87 2S 1.22992 0.54238 -0.63418 -1.31200 0.92445 88 2PX -0.05212 -0.01536 0.00530 0.01110 -0.03725 89 2PY 0.06978 0.06631 0.00610 -0.03745 -0.08666 90 2PZ -0.03585 -0.00413 0.04879 0.08650 -0.03166 91 3S 0.46824 -0.12393 -0.41181 -1.23972 0.31258 92 3PX 0.05227 -0.27427 0.01890 0.01939 0.32879 93 3PY -0.03746 -0.04791 -0.18476 0.09220 -0.03804 94 3PZ -0.00178 -0.29387 -0.16514 -0.24530 -0.02442 95 4XX -0.77659 -0.32333 0.50710 0.99864 -0.55704 96 4YY -0.69138 -0.27486 0.44729 0.87450 -0.63836 97 4ZZ -0.76239 -0.32057 0.52725 0.98352 -0.51704 98 4XY 0.01168 0.00347 -0.02672 -0.04990 0.03209 99 4XZ -0.01764 -0.06144 -0.00856 0.06512 -0.00579 100 4YZ -0.00493 0.02028 0.00693 0.00404 -0.00786 101 12 H 1S 0.09945 0.01253 -0.08136 -0.07113 0.08940 102 2S -0.18676 -0.17302 0.01695 0.20850 -0.13674 103 13 H 1S 0.06191 0.03233 0.03186 0.04745 0.07635 104 2S -0.09586 -0.01850 0.01565 -0.11226 0.06899 105 14 H 1S 0.06189 0.03234 0.03188 0.04786 -0.07609 106 2S -0.09566 -0.01854 0.01558 -0.11181 -0.06962 107 15 C 1S -0.19905 0.26093 -0.08459 -0.04488 -0.23413 108 2S 1.36000 -1.42323 0.52572 0.30668 1.44070 109 2PX -0.01079 0.10547 -0.01642 0.01681 -0.05123 110 2PY 0.05855 -0.05464 0.03045 -0.00748 -0.17051 111 2PZ 0.00893 0.06998 0.00806 0.04122 -0.00994 112 3S 0.35672 -1.13001 0.30781 -0.08079 0.43188 113 3PX -0.04289 -0.24742 0.00216 -0.07850 -0.22279 114 3PY -0.02060 0.03247 -0.08960 0.01347 0.12366 115 3PZ -0.06990 -0.16178 -0.04675 -0.08549 -0.35848 116 4XX -0.78710 1.01446 -0.31977 -0.14863 -0.89795 117 4YY -0.73397 0.88732 -0.30690 -0.16090 -1.13807 118 4ZZ -0.78818 1.02357 -0.33936 -0.17110 -0.89974 119 4XY 0.00315 -0.02558 0.00046 -0.02797 0.02954 120 4XZ -0.01734 0.02811 -0.01101 0.00845 -0.00804 121 4YZ -0.00189 -0.03107 -0.00868 -0.04184 -0.00223 122 16 H 1S 0.08718 -0.09945 0.02931 0.04016 0.06165 123 2S -0.18569 0.14602 -0.12022 -0.08974 -0.28270 124 17 C 1S -0.19903 0.26091 -0.08460 -0.04595 0.23397 125 2S 1.36005 -1.42311 0.52569 0.31345 -1.43947 126 2PX -0.01081 0.10547 -0.01640 0.01658 0.05138 127 2PY -0.05857 0.05472 -0.03044 0.00832 -0.17043 128 2PZ 0.00893 0.06995 0.00809 0.04120 0.01031 129 3S 0.35571 -1.12983 0.30816 -0.08033 -0.43271 130 3PX -0.04321 -0.24736 0.00228 -0.08004 0.22223 131 3PY 0.02096 -0.03265 0.08944 -0.01359 0.12387 132 3PZ -0.07016 -0.16171 -0.04672 -0.08771 0.35787 133 4XX -0.78708 1.01437 -0.31977 -0.15275 0.89746 134 4YY -0.73396 0.88728 -0.30688 -0.16612 1.13748 135 4ZZ -0.78813 1.02347 -0.33939 -0.17526 0.89915 136 4XY -0.00318 0.02563 -0.00045 0.02784 0.02970 137 4XZ -0.01739 0.02810 -0.01099 0.00839 0.00808 138 4YZ 0.00181 0.03120 0.00867 0.04188 -0.00217 139 18 H 1S 0.08717 -0.09943 0.02932 0.04042 -0.06147 140 2S -0.18579 0.14604 -0.12018 -0.09126 0.28224 141 19 O 1S -0.01886 -0.09700 0.06212 -0.11362 0.05491 142 2S -0.04186 -0.20543 -0.03594 -0.09095 0.03423 143 2PX -0.03448 -0.00222 0.04233 0.04611 -0.02256 144 2PY -0.00358 -0.02744 0.05073 -0.07981 0.03079 145 2PZ -0.03322 -0.00117 0.03426 0.01608 -0.02035 146 3S 0.27574 1.47906 -0.67488 1.52674 -0.68044 147 3PX -0.02094 -0.14855 0.04658 -0.11342 -0.04107 148 3PY 0.10396 0.36502 0.07372 0.10074 -0.06006 149 3PZ 0.01870 -0.05689 0.08283 0.00385 0.00979 150 4XX -0.00385 -0.26633 0.16907 -0.44090 0.23124 151 4YY -0.07082 -0.25350 0.41469 -0.46505 0.18733 152 4ZZ -0.03485 -0.31350 0.17549 -0.43574 0.19780 153 4XY -0.04937 -0.01880 0.14317 -0.01997 -0.03242 154 4XZ 0.06878 0.07569 0.01339 -0.13472 0.04341 155 4YZ -0.02814 0.01154 0.14873 -0.02485 -0.02482 156 20 O 1S -0.01910 -0.09693 0.06221 -0.11337 -0.05556 157 2S -0.04222 -0.20534 -0.03581 -0.09090 -0.03486 158 2PX -0.03445 -0.00226 0.04231 0.04597 0.02282 159 2PY 0.00366 0.02740 -0.05075 0.07968 0.03124 160 2PZ -0.03323 -0.00118 0.03428 0.01595 0.02043 161 3S 0.27894 1.47824 -0.67604 1.52399 0.68933 162 3PX -0.02144 -0.14833 0.04676 -0.11383 0.04036 163 3PY -0.10448 -0.36496 -0.07351 -0.10055 -0.06082 164 3PZ 0.01846 -0.05673 0.08291 0.00382 -0.00977 165 4XX -0.00457 -0.26610 0.16946 -0.43978 -0.23370 166 4YY -0.07151 -0.25326 0.41484 -0.46417 -0.18993 167 4ZZ -0.03564 -0.31325 0.17589 -0.43487 -0.20028 168 4XY 0.04952 0.01880 -0.14327 0.02015 -0.03236 169 4XZ 0.06891 0.07567 0.01345 -0.13446 -0.04407 170 4YZ 0.02822 -0.01155 -0.14882 0.02496 -0.02475 171 21 C 1S 0.06725 -0.05280 -0.40593 0.21155 0.00050 172 2S -0.25831 0.37100 2.24818 -1.34971 -0.00323 173 2PX 0.00837 0.05117 0.11163 -0.04493 -0.00009 174 2PY -0.00002 0.00002 0.00004 -0.00002 0.00151 175 2PZ 0.00505 0.06354 0.10705 -0.04135 -0.00008 176 3S -0.67849 -0.51204 2.05273 -1.32876 -0.00341 177 3PX 0.13196 0.20290 -0.09313 -0.02952 -0.00004 178 3PY -0.00009 0.00009 0.00003 0.00037 -0.14475 179 3PZ 0.09212 0.13862 -0.02568 -0.04792 -0.00009 180 4XX 0.21284 -0.22457 -1.53740 0.88470 0.00210 181 4YY 0.23200 -0.21322 -1.73831 0.98697 0.00236 182 4ZZ 0.22389 -0.24392 -1.56215 0.85077 0.00201 183 4XY -0.00002 0.00000 0.00004 0.00001 -0.00710 184 4XZ -0.03895 -0.03609 -0.03270 0.07873 0.00020 185 4YZ -0.00004 0.00000 0.00004 -0.00001 -0.00642 186 22 H 1S 0.00424 0.05875 0.08712 -0.02327 -0.00003 187 2S 0.07080 -0.04076 -0.42367 0.27739 0.00069 188 23 H 1S 0.00038 0.06945 0.08061 -0.02109 -0.00003 189 2S 0.13002 0.03733 -0.44946 0.33237 0.00086 186 187 188 189 V V V V Eigenvalues -- 4.44857 4.48934 4.64962 4.87447 1 1 C 1S 0.16803 0.21039 -0.29789 0.02104 2 2S -0.86780 -1.00699 1.24080 -0.07128 3 2PX -0.01014 -0.02446 -0.02141 -0.03684 4 2PY 0.02348 -0.03248 0.02926 0.01347 5 2PZ -0.07699 -0.03350 0.10516 0.09485 6 3S -1.27618 -1.69170 2.92558 -2.19368 7 3PX 0.00810 0.11111 0.25121 0.69980 8 3PY -0.12511 0.16545 -0.45996 0.13026 9 3PZ 0.23334 0.09165 -0.38964 0.65230 10 4XX 0.64218 0.75567 -1.00223 0.04237 11 4YY 0.57661 0.86620 -1.18721 0.08409 12 4ZZ 0.75209 0.74057 -1.07436 0.10633 13 4XY -0.02895 -0.02894 0.00101 -0.03450 14 4XZ 0.05157 -0.00087 -0.01518 0.05018 15 4YZ -0.09796 -0.01055 0.07552 -0.09364 16 2 C 1S -0.31022 0.01773 0.06330 -0.39728 17 2S 1.68124 -0.20927 -0.63543 0.86951 18 2PX 0.01693 -0.06183 -0.02303 -0.03926 19 2PY 0.09742 -0.04330 -0.02358 0.23825 20 2PZ 0.00160 -0.06095 -0.02870 0.00251 21 3S 2.08483 -0.18165 -0.58283 5.57544 22 3PX 0.10558 0.23114 0.07547 0.02218 23 3PY -0.20666 0.16625 0.01713 -2.17149 24 3PZ 0.09645 0.15226 -0.18171 0.16738 25 4XX -1.20506 0.20772 0.35220 -1.24846 26 4YY -1.18920 0.11256 0.29725 -1.23884 27 4ZZ -1.30370 0.06114 0.44326 -1.26346 28 4XY -0.03526 0.04982 -0.04072 -0.05452 29 4XZ -0.10802 0.04980 0.03873 -0.08150 30 4YZ 0.01141 0.09007 -0.02052 -0.02982 31 3 C 1S -0.31018 -0.01757 -0.06325 0.39728 32 2S 1.68129 0.20826 0.63529 -0.86955 33 2PX 0.01702 0.06183 0.02306 0.03926 34 2PY -0.09744 -0.04321 -0.02357 0.23820 35 2PZ 0.00172 0.06098 0.02871 -0.00267 36 3S 2.08442 0.18044 0.58255 -5.57538 37 3PX 0.10541 -0.23123 -0.07571 -0.02224 38 3PY 0.20665 0.16610 0.01754 -2.17111 39 3PZ 0.09626 -0.15260 0.18170 -0.16614 40 4XX -1.20510 -0.20701 -0.35209 1.24849 41 4YY -1.18914 -0.11185 -0.29711 1.23878 42 4ZZ -1.30360 -0.06044 -0.44308 1.26351 43 4XY 0.03523 0.04978 -0.04076 -0.05448 44 4XZ -0.10813 -0.04976 -0.03869 0.08157 45 4YZ -0.01142 0.09011 -0.02064 -0.02982 46 4 C 1S 0.16790 -0.21065 0.29790 -0.02106 47 2S -0.86716 1.00819 -1.24081 0.07132 48 2PX -0.01012 0.02443 0.02139 0.03683 49 2PY -0.02354 -0.03246 0.02922 0.01342 50 2PZ -0.07696 0.03362 -0.10519 -0.09484 51 3S -1.27502 1.69341 -2.92555 2.19385 52 3PX 0.00795 -0.11093 -0.25102 -0.69990 53 3PY 0.12533 0.16519 -0.45989 0.12958 54 3PZ 0.23317 -0.09201 0.38996 -0.65228 55 4XX 0.64173 -0.75663 1.00223 -0.04243 56 4YY 0.57618 -0.86708 1.18731 -0.08425 57 4ZZ 0.75150 -0.74160 1.07430 -0.10631 58 4XY 0.02900 -0.02892 0.00097 -0.03454 59 4XZ 0.05157 0.00086 0.01515 -0.05015 60 4YZ 0.09807 -0.01051 0.07543 -0.09367 61 5 H 1S -0.01868 -0.00392 -0.06362 0.04790 62 2S 0.21770 0.17478 -0.41156 -0.18186 63 6 H 1S -0.01388 0.00442 0.00312 0.14581 64 2S 0.13804 0.27338 -0.14871 0.16921 65 7 H 1S -0.01871 0.00395 0.06360 -0.04796 66 2S 0.21766 -0.17530 0.41160 0.18185 67 8 H 1S -0.01388 -0.00435 -0.00315 -0.14580 68 2S 0.13782 -0.27350 0.14867 -0.16922 69 9 C 1S 0.00642 0.17844 0.24155 0.21132 70 2S 0.16478 -0.98199 -0.91661 -0.15196 71 2PX -0.00814 0.01939 -0.00518 -0.08696 72 2PY 0.00335 -0.09664 -0.10298 -0.04910 73 2PZ -0.01509 0.02685 0.11072 0.04972 74 3S -0.34629 -1.01660 -3.28266 -5.19102 75 3PX 0.09590 0.41263 -0.36039 -0.33778 76 3PY -0.12761 0.07966 1.05904 1.23511 77 3PZ -0.04654 0.34416 -0.93850 -1.67688 78 4XX -0.07533 0.72334 0.85713 0.48344 79 4YY -0.01696 0.85098 0.97495 0.67519 80 4ZZ -0.02124 0.68727 0.83941 0.56721 81 4XY 0.01694 0.02066 -0.00861 -0.00885 82 4XZ 0.01708 0.07023 -0.00943 -0.01514 83 4YZ -0.00891 0.04283 0.04803 0.04242 84 10 H 1S 0.03108 0.03380 -0.07908 0.01541 85 2S 0.07599 0.31714 -0.14404 -0.19363 86 11 C 1S 0.00630 -0.17826 -0.24165 -0.21137 87 2S 0.16542 0.98111 0.91694 0.15210 88 2PX -0.00814 -0.01939 0.00525 0.08701 89 2PY -0.00342 -0.09664 -0.10311 -0.04916 90 2PZ -0.01509 -0.02673 -0.11073 -0.04974 91 3S -0.34545 1.01568 3.28346 5.19114 92 3PX 0.09545 -0.41282 0.36035 0.33765 93 3PY 0.12753 0.07936 1.05964 1.23621 94 3PZ -0.04687 -0.34451 0.93853 1.67661 95 4XX -0.07581 -0.72263 -0.85750 -0.48360 96 4YY -0.01752 -0.85034 -0.97522 -0.67531 97 4ZZ -0.02171 -0.68661 -0.83981 -0.56744 98 4XY -0.01691 0.02064 -0.00855 -0.00885 99 4XZ 0.01702 -0.07024 0.00946 0.01513 100 4YZ 0.00895 0.04288 0.04809 0.04251 101 12 H 1S 0.03101 -0.03386 0.07911 -0.01534 102 2S 0.07572 -0.31714 0.14414 0.19376 103 13 H 1S 0.05469 0.03349 0.00484 -0.08315 104 2S -0.29991 0.04607 -0.07276 -0.13410 105 14 H 1S 0.05467 -0.03348 -0.00479 0.08324 106 2S -0.29994 -0.04588 0.07296 0.13433 107 15 C 1S 0.04292 0.24215 0.03737 -0.11025 108 2S -0.21280 -1.19010 -0.29998 0.33674 109 2PX 0.09763 0.08939 0.01814 -0.05855 110 2PY -0.08010 0.11218 0.02024 0.02652 111 2PZ 0.08315 0.06547 0.01299 -0.07671 112 3S -0.59635 -2.23752 -0.13862 3.99581 113 3PX -0.15498 -0.42193 0.08793 1.25022 114 3PY 0.05329 -0.47962 0.09233 0.81500 115 3PZ -0.11888 -0.33603 0.07149 1.24647 116 4XX 0.21955 0.88220 0.17575 -0.40037 117 4YY 0.18410 1.09640 0.25487 -0.47319 118 4ZZ 0.22515 0.90356 0.16783 -0.40678 119 4XY -0.10512 -0.05593 -0.05224 0.12981 120 4XZ 0.07645 0.02438 0.04122 -0.07588 121 4YZ -0.07636 -0.05269 0.00124 0.11048 122 16 H 1S 0.00534 -0.07284 -0.00564 0.04271 123 2S 0.02415 0.06613 0.11383 0.30466 124 17 C 1S 0.04267 -0.24222 -0.03736 0.11022 125 2S -0.21144 1.19047 0.29995 -0.33661 126 2PX 0.09752 -0.08947 -0.01816 0.05850 127 2PY 0.08031 0.11207 0.02021 0.02657 128 2PZ 0.08305 -0.06559 -0.01300 0.07666 129 3S -0.59459 2.23793 0.13848 -3.99606 130 3PX -0.15478 0.42203 -0.08800 -1.25028 131 3PY -0.05381 -0.47934 0.09233 0.81396 132 3PZ -0.11876 0.33641 -0.07171 -1.24713 133 4XX 0.21856 -0.88248 -0.17570 0.40023 134 4YY 0.18301 -1.09675 -0.25485 0.47325 135 4ZZ 0.22412 -0.90381 -0.16783 0.40651 136 4XY 0.10511 -0.05599 -0.05227 0.12984 137 4XZ 0.07634 -0.02440 -0.04121 0.07575 138 4YZ 0.07637 -0.05258 0.00129 0.11045 139 18 H 1S 0.00541 0.07287 0.00563 -0.04267 140 2S 0.02399 -0.06621 -0.11390 -0.30468 141 19 O 1S 0.02247 0.02121 0.07056 0.15859 142 2S 0.01410 -0.04400 0.13008 0.41043 143 2PX 0.00744 -0.03172 -0.02764 -0.06406 144 2PY 0.01812 0.02820 0.03203 0.06994 145 2PZ 0.01784 -0.00970 -0.01484 -0.00947 146 3S -0.30173 -0.07492 -1.41526 -3.01476 147 3PX -0.05699 -0.15170 0.21154 0.68386 148 3PY -0.08103 0.00427 -0.18158 -0.45742 149 3PZ -0.09220 -0.14391 0.03790 0.20506 150 4XX 0.09223 0.15329 0.24715 0.44279 151 4YY 0.09751 0.07871 0.24833 0.51738 152 4ZZ 0.06836 0.10285 0.25777 0.55340 153 4XY 0.02037 -0.06395 -0.02896 0.03262 154 4XZ 0.02571 0.09103 0.09143 -0.00222 155 4YZ 0.01580 -0.05790 -0.02232 -0.00449 156 20 O 1S 0.02243 -0.02138 -0.07039 -0.15853 157 2S 0.01409 0.04374 -0.12974 -0.41032 158 2PX 0.00748 0.03176 0.02757 0.06400 159 2PY -0.01806 0.02831 0.03196 0.06993 160 2PZ 0.01785 0.00968 0.01485 0.00947 161 3S -0.30136 0.07741 1.41272 3.01407 162 3PX -0.05695 0.15152 -0.21125 -0.68361 163 3PY 0.08091 0.00393 -0.18108 -0.45743 164 3PZ -0.09212 0.14403 -0.03796 -0.20502 165 4XX 0.09203 -0.15384 -0.24659 -0.44264 166 4YY 0.09735 -0.07937 -0.24785 -0.51722 167 4ZZ 0.06820 -0.10343 -0.25718 -0.55318 168 4XY -0.02041 -0.06396 -0.02902 0.03263 169 4XZ 0.02567 -0.09109 -0.09139 0.00222 170 4YZ -0.01585 -0.05794 -0.02231 -0.00449 171 21 C 1S -0.08861 0.00009 -0.00002 0.00002 172 2S 0.39732 -0.00046 0.00009 -0.00003 173 2PX 0.04050 -0.00001 -0.00002 -0.00002 174 2PY -0.00002 -0.01241 -0.02390 -0.07389 175 2PZ -0.00769 0.00002 -0.00003 0.00000 176 3S 0.79364 -0.00104 0.00079 0.00004 177 3PX -0.21547 0.00022 -0.00016 0.00007 178 3PY -0.00008 -0.15138 -0.07412 -0.10266 179 3PZ 0.06602 0.00001 -0.00005 0.00000 180 4XX -0.33194 0.00034 -0.00008 0.00005 181 4YY -0.33333 0.00039 -0.00011 0.00004 182 4ZZ -0.31756 0.00032 -0.00007 0.00007 183 4XY 0.00001 0.01474 -0.01884 0.00690 184 4XZ 0.00227 0.00001 0.00001 0.00000 185 4YZ 0.00000 -0.00053 -0.02229 -0.04362 186 22 H 1S 0.02021 0.00000 -0.00003 -0.00001 187 2S -0.02660 0.00008 -0.00004 -0.00003 188 23 H 1S -0.02610 0.00004 -0.00006 -0.00001 189 2S -0.23879 0.00026 -0.00013 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05092 2 2S -0.05341 0.30682 3 2PX -0.00089 0.00094 0.41187 4 2PY -0.00199 0.00122 0.00499 0.38125 5 2PZ -0.00339 0.00249 -0.00313 0.00574 0.38895 6 3S -0.18586 0.27976 -0.00647 -0.00794 -0.02478 7 3PX -0.00226 0.00385 0.18595 0.00355 0.00070 8 3PY 0.00044 0.00254 -0.00075 0.17353 0.00966 9 3PZ -0.00163 0.00937 0.00745 0.00608 0.17987 10 4XX -0.01787 0.00019 0.01071 0.01030 0.01116 11 4YY -0.01551 -0.00514 0.00057 -0.01508 -0.00102 12 4ZZ -0.01630 -0.00351 -0.01052 0.00819 -0.00581 13 4XY -0.00056 0.00106 0.01582 0.00030 -0.00039 14 4XZ 0.00050 -0.00110 0.01495 0.00053 -0.01186 15 4YZ -0.00140 0.00269 0.00003 0.00070 0.01284 16 2 C 1S 0.01252 -0.02336 0.01708 -0.02347 0.06433 17 2S -0.02297 0.03914 -0.03372 0.04862 -0.13742 18 2PX -0.02143 0.04298 0.00052 0.02053 -0.10107 19 2PY 0.02954 -0.05543 0.02744 -0.03147 0.12199 20 2PZ -0.05186 0.10799 -0.08299 0.11032 -0.23463 21 3S -0.00158 0.01521 -0.03856 0.03616 -0.11067 22 3PX -0.00447 0.01064 0.00012 0.00742 -0.03884 23 3PY 0.00707 -0.01663 0.00296 -0.01294 0.01880 24 3PZ -0.00575 0.02431 -0.01549 0.05081 -0.09080 25 4XX 0.00165 -0.00383 0.00730 -0.00064 0.00545 26 4YY 0.00169 -0.00346 0.00096 -0.00950 0.00365 27 4ZZ -0.00512 0.00885 -0.00570 0.00772 0.00067 28 4XY 0.00133 -0.00249 -0.00081 0.00065 0.00406 29 4XZ -0.00200 0.00368 0.00911 0.00272 -0.00359 30 4YZ 0.00340 -0.00663 0.00319 0.00440 0.00853 31 3 C 1S -0.00202 0.00459 -0.00180 -0.01024 -0.00336 32 2S 0.00420 -0.00918 0.00336 0.02612 0.01374 33 2PX 0.00310 -0.00431 0.00565 0.00235 0.00369 34 2PY 0.00914 -0.01814 0.00361 0.03529 0.00754 35 2PZ 0.00489 -0.01663 0.00159 0.03067 0.02387 36 3S 0.00385 -0.00945 0.01294 0.02808 -0.00624 37 3PX 0.00368 -0.00479 -0.00201 0.00942 0.01452 38 3PY 0.00397 -0.00900 0.00016 0.01240 -0.02513 39 3PZ 0.00182 -0.00699 -0.00415 0.02231 0.02494 40 4XX 0.00030 -0.00104 0.00016 0.00101 0.00235 41 4YY -0.00148 0.00319 -0.00053 -0.00818 -0.00101 42 4ZZ 0.00048 -0.00116 0.00018 0.00393 0.00006 43 4XY -0.00034 0.00074 0.00001 -0.00173 -0.00056 44 4XZ 0.00008 -0.00026 -0.00082 0.00099 -0.00056 45 4YZ -0.00110 0.00198 -0.00032 -0.00724 -0.00107 46 4 C 1S 0.01015 -0.01940 0.00025 0.06234 0.00366 47 2S -0.01940 0.03034 -0.00109 -0.12842 -0.00764 48 2PX 0.00028 -0.00114 -0.00075 -0.00191 0.00493 49 2PY -0.06233 0.12841 0.00204 -0.31488 -0.00202 50 2PZ 0.00370 -0.00771 0.00493 0.00220 0.00695 51 3S 0.00627 0.00956 0.00449 -0.12580 -0.00420 52 3PX 0.00052 -0.00150 -0.00513 -0.00283 -0.00110 53 3PY -0.01397 0.04158 0.00016 -0.14639 0.01483 54 3PZ 0.00321 -0.00963 -0.00072 -0.00204 -0.00677 55 4XX 0.00206 -0.00506 -0.00024 0.00708 0.00043 56 4YY -0.00682 0.01180 -0.00036 -0.00827 0.00047 57 4ZZ 0.00208 -0.00477 0.00063 0.00813 0.00081 58 4XY 0.00001 -0.00002 0.01155 0.00034 -0.00029 59 4XZ -0.00011 0.00018 -0.00064 0.00060 0.00059 60 4YZ -0.00031 0.00030 -0.00043 0.00008 0.01048 61 5 H 1S -0.05306 0.10305 0.24403 0.09291 0.06750 62 2S -0.00471 0.02008 0.21322 0.07589 0.05575 63 6 H 1S -0.05287 0.10195 -0.18027 0.08047 0.17915 64 2S -0.00700 0.02105 -0.16495 0.06623 0.15930 65 7 H 1S 0.00761 -0.01999 -0.02273 0.02938 -0.00278 66 2S 0.00792 -0.01755 -0.04409 0.05180 -0.00224 67 8 H 1S 0.00840 -0.02009 0.01884 0.02734 -0.01615 68 2S 0.01010 -0.02085 0.03499 0.05263 -0.02230 69 9 C 1S -0.00160 0.00237 0.00275 -0.00037 -0.00219 70 2S 0.00232 -0.00724 -0.00838 -0.00112 0.01167 71 2PX -0.00601 0.01600 0.01449 -0.00148 -0.01969 72 2PY 0.00138 -0.00411 -0.00285 0.00184 0.00129 73 2PZ 0.00521 -0.01806 -0.01389 -0.00169 0.01864 74 3S 0.00606 -0.00124 -0.00167 0.00812 -0.01872 75 3PX -0.00470 0.01725 0.02393 -0.00043 -0.03173 76 3PY 0.00098 -0.01047 -0.00749 -0.00130 0.02064 77 3PZ 0.00664 -0.00698 -0.00779 0.00013 0.00120 78 4XX -0.00063 0.00056 0.00092 -0.00003 -0.00036 79 4YY 0.00003 -0.00028 -0.00017 -0.00039 0.00086 80 4ZZ -0.00062 0.00051 0.00050 -0.00048 -0.00154 81 4XY 0.00037 -0.00055 0.00007 0.00037 0.00068 82 4XZ 0.00066 -0.00101 -0.00114 -0.00007 0.00209 83 4YZ -0.00023 0.00046 -0.00049 -0.00025 -0.00104 84 10 H 1S 0.00045 0.00109 0.00160 0.00109 -0.00103 85 2S 0.00048 0.00573 0.00505 -0.00099 -0.00801 86 11 C 1S -0.00135 0.00331 0.00010 -0.00131 -0.00447 87 2S 0.00251 -0.00446 -0.00034 0.00181 0.00621 88 2PX -0.00749 0.01643 -0.00553 -0.00836 -0.02316 89 2PY -0.00026 0.00226 -0.00293 -0.00295 0.00041 90 2PZ 0.00676 -0.01383 0.00339 0.00671 0.01780 91 3S 0.00524 -0.02179 -0.00053 0.00382 0.04388 92 3PX -0.00501 0.00780 -0.01194 -0.01242 -0.01015 93 3PY -0.00098 -0.00160 -0.00919 -0.00418 0.00923 94 3PZ 0.00472 -0.01516 0.00205 0.00048 0.02306 95 4XX 0.00003 0.00002 -0.00010 0.00020 -0.00037 96 4YY -0.00008 0.00002 -0.00039 -0.00053 0.00052 97 4ZZ -0.00049 0.00104 0.00049 -0.00051 -0.00123 98 4XY -0.00020 0.00069 0.00069 0.00008 -0.00080 99 4XZ -0.00001 -0.00019 -0.00064 -0.00001 0.00047 100 4YZ 0.00011 -0.00086 -0.00045 -0.00028 0.00108 101 12 H 1S -0.00132 0.00099 -0.00111 -0.00171 -0.00124 102 2S -0.00232 0.00125 -0.00626 -0.00757 -0.00090 103 13 H 1S -0.00717 0.01458 -0.00151 -0.03618 -0.00433 104 2S -0.00907 0.01876 -0.00483 -0.06046 -0.01992 105 14 H 1S 0.01166 -0.02374 0.00668 -0.03132 0.03241 106 2S 0.01409 -0.02635 0.01507 -0.05914 0.06670 107 15 C 1S -0.00267 0.00479 -0.00207 -0.00390 -0.00786 108 2S 0.00503 -0.00883 0.00443 0.00857 0.01255 109 2PX 0.00128 0.00214 -0.00674 0.02848 -0.01134 110 2PY 0.00375 -0.00681 0.00763 -0.01160 0.02368 111 2PZ 0.00577 -0.01508 0.00880 0.00382 0.02036 112 3S 0.01091 -0.02105 0.01310 0.01908 0.07872 113 3PX 0.00010 0.00217 -0.00581 0.01993 0.00220 114 3PY 0.00349 -0.00598 0.01726 -0.00707 0.02450 115 3PZ 0.00343 -0.00989 0.00097 -0.00330 0.03397 116 4XX 0.00000 0.00002 0.00032 0.00082 -0.00066 117 4YY -0.00020 0.00036 0.00066 -0.00190 0.00059 118 4ZZ -0.00037 0.00057 -0.00085 0.00047 -0.00074 119 4XY 0.00004 -0.00040 -0.00037 0.00034 0.00159 120 4XZ 0.00009 -0.00017 -0.00006 0.00073 0.00000 121 4YZ 0.00021 -0.00066 0.00122 -0.00083 0.00020 122 16 H 1S -0.00090 0.00147 0.00009 -0.00103 -0.00298 123 2S -0.00047 -0.00004 0.00382 -0.00097 0.00411 124 17 C 1S -0.00300 0.00650 -0.00839 0.00131 -0.01208 125 2S 0.00562 -0.01505 0.02186 -0.00318 0.03132 126 2PX 0.00514 -0.01443 -0.00070 -0.00227 0.04903 127 2PY 0.00156 -0.00593 0.01088 0.00421 0.00704 128 2PZ 0.01145 -0.02805 0.03289 -0.00688 0.02308 129 3S 0.00523 -0.00898 0.02770 0.00918 0.00219 130 3PX 0.00086 0.00033 -0.00836 0.00779 0.01027 131 3PY 0.00403 -0.00850 0.02936 0.00648 0.03196 132 3PZ 0.00805 -0.01521 0.02849 -0.00236 -0.00730 133 4XX -0.00046 0.00036 -0.00027 0.00009 -0.00133 134 4YY 0.00081 -0.00158 0.00138 -0.00124 0.00397 135 4ZZ -0.00156 0.00302 -0.00377 0.00209 -0.00733 136 4XY 0.00079 -0.00173 0.00102 -0.00250 0.00401 137 4XZ -0.00073 0.00157 -0.00129 0.00115 -0.00608 138 4YZ 0.00027 -0.00069 0.00014 0.00024 0.00074 139 18 H 1S -0.00710 0.01561 -0.01137 0.01105 -0.03376 140 2S -0.00909 0.02150 -0.02681 0.01591 -0.06650 141 19 O 1S 0.00035 -0.00090 -0.00001 0.00021 0.00074 142 2S -0.00036 0.00121 0.00059 -0.00149 -0.00001 143 2PX 0.00404 -0.00894 0.00208 -0.00085 0.00993 144 2PY 0.00108 -0.00204 -0.00350 0.00314 0.00004 145 2PZ -0.00486 0.01105 0.00420 -0.00133 -0.00777 146 3S -0.00302 0.00783 -0.00132 0.00365 -0.01229 147 3PX 0.00391 -0.00956 0.00211 -0.00073 0.01197 148 3PY 0.00036 -0.00118 -0.00402 0.00359 -0.00176 149 3PZ -0.00479 0.00937 0.00351 -0.00254 -0.00680 150 4XX 0.00039 -0.00038 0.00086 -0.00007 0.00102 151 4YY 0.00020 -0.00039 -0.00015 -0.00010 0.00069 152 4ZZ 0.00013 0.00006 -0.00014 -0.00042 -0.00005 153 4XY 0.00012 -0.00032 0.00017 0.00007 0.00049 154 4XZ -0.00004 0.00003 -0.00017 -0.00007 -0.00004 155 4YZ -0.00012 0.00006 -0.00007 -0.00019 0.00002 156 20 O 1S -0.00055 0.00098 0.00447 0.00124 -0.00164 157 2S 0.00228 -0.00251 -0.00961 -0.00340 0.00099 158 2PX -0.00379 0.01216 0.01821 0.00614 -0.00593 159 2PY 0.00114 0.00118 -0.00506 -0.00452 -0.00074 160 2PZ 0.00311 -0.00876 -0.02211 -0.00844 -0.00282 161 3S -0.00116 -0.00487 -0.02701 -0.00435 0.01799 162 3PX -0.00096 0.00699 0.01208 0.00447 -0.00653 163 3PY 0.00086 0.00247 0.00198 -0.00335 -0.00534 164 3PZ 0.00116 -0.00346 -0.01266 -0.00584 -0.00685 165 4XX 0.00046 -0.00072 -0.00018 -0.00039 0.00000 166 4YY 0.00040 -0.00041 -0.00023 0.00003 -0.00064 167 4ZZ 0.00021 0.00056 0.00142 0.00010 -0.00159 168 4XY 0.00008 -0.00060 -0.00078 -0.00045 0.00066 169 4XZ 0.00030 -0.00048 -0.00179 -0.00033 0.00045 170 4YZ -0.00031 0.00067 0.00146 0.00046 0.00005 171 21 C 1S -0.00065 0.00136 0.00329 0.00005 0.00042 172 2S 0.00156 -0.00372 -0.00906 0.00032 -0.00083 173 2PX -0.00189 0.00416 0.00787 -0.00096 0.00238 174 2PY -0.00001 -0.00041 -0.00185 0.00005 -0.00246 175 2PZ 0.00280 -0.00422 -0.01833 -0.00433 -0.00495 176 3S 0.00356 -0.00478 -0.01118 -0.00019 -0.00240 177 3PX 0.00052 -0.00167 -0.00734 0.00476 0.00092 178 3PY -0.00086 0.00110 0.00495 0.00071 -0.00067 179 3PZ 0.00189 -0.00206 -0.01919 -0.00415 -0.00710 180 4XX -0.00032 0.00025 0.00064 -0.00036 0.00001 181 4YY -0.00006 0.00027 0.00022 -0.00026 -0.00012 182 4ZZ 0.00026 -0.00041 -0.00038 0.00035 -0.00005 183 4XY -0.00015 0.00060 0.00009 0.00014 -0.00029 184 4XZ 0.00001 -0.00004 -0.00050 -0.00006 0.00002 185 4YZ 0.00031 -0.00062 -0.00027 -0.00019 0.00046 186 22 H 1S -0.00148 0.00243 0.00373 -0.00104 0.00045 187 2S -0.00291 0.00563 0.00934 -0.00523 -0.00186 188 23 H 1S 0.00270 -0.00473 -0.00804 0.00102 -0.00060 189 2S -0.00010 -0.00130 0.01067 0.00203 0.00672 6 7 8 9 10 6 3S 0.30209 7 3PX -0.00137 0.08585 8 3PY -0.00729 0.00186 0.08589 9 3PZ -0.00699 0.00654 0.00766 0.09073 10 4XX -0.00035 0.00491 0.00456 0.00529 0.00113 11 4YY -0.00513 0.00020 -0.00601 -0.00086 -0.00033 12 4ZZ -0.00016 -0.00477 0.00318 -0.00239 -0.00017 13 4XY 0.00117 0.00724 -0.00004 0.00023 0.00040 14 4XZ -0.00236 0.00665 -0.00025 -0.00508 0.00023 15 4YZ 0.00251 0.00016 0.00092 0.00611 0.00042 16 2 C 1S 0.00258 0.00270 -0.00571 0.01309 0.00197 17 2S 0.02396 -0.01328 0.01146 -0.04403 -0.00450 18 2PX 0.09359 -0.00002 0.01356 -0.04350 -0.00735 19 2PY -0.11177 0.01601 0.00265 0.05769 0.00167 20 2PZ 0.08689 -0.03734 0.05334 -0.11720 -0.00376 21 3S 0.00025 -0.01153 0.00987 -0.02321 -0.00464 22 3PX 0.04852 -0.00164 0.00132 -0.01621 -0.00411 23 3PY -0.02852 -0.00036 -0.00474 0.00273 -0.00008 24 3PZ -0.00061 -0.00753 0.02376 -0.04788 0.00009 25 4XX -0.00365 0.00317 -0.00081 0.00129 0.00055 26 4YY -0.00685 0.00064 -0.00362 0.00257 -0.00029 27 4ZZ 0.01172 -0.00266 0.00391 -0.00033 0.00004 28 4XY -0.00382 -0.00044 -0.00012 0.00239 0.00017 29 4XZ 0.00373 0.00422 0.00107 -0.00117 0.00026 30 4YZ -0.00654 0.00139 0.00183 0.00426 0.00039 31 3 C 1S -0.00082 0.00044 -0.00685 0.00016 -0.00043 32 2S -0.01381 0.00407 0.01928 0.00715 0.00104 33 2PX -0.04768 0.00897 0.00923 0.01327 0.00160 34 2PY -0.07650 0.00859 0.05189 0.00332 0.00085 35 2PZ 0.00220 -0.00186 0.01856 0.01588 -0.00003 36 3S -0.01020 0.00772 0.01837 -0.00340 0.00059 37 3PX -0.04237 0.00407 0.01155 0.01372 0.00185 38 3PY -0.02365 0.00201 0.01565 -0.01143 -0.00079 39 3PZ 0.01384 -0.00494 0.00894 0.01345 -0.00002 40 4XX -0.00084 0.00010 0.00038 0.00078 0.00012 41 4YY 0.00541 -0.00059 -0.00566 0.00003 -0.00023 42 4ZZ -0.00338 0.00022 0.00313 -0.00023 0.00006 43 4XY 0.00077 0.00018 -0.00045 -0.00014 -0.00006 44 4XZ -0.00033 -0.00058 0.00110 -0.00060 -0.00005 45 4YZ 0.00249 -0.00018 -0.00317 -0.00055 -0.00021 46 4 C 1S 0.00627 0.00051 0.01398 0.00321 0.00206 47 2S 0.00956 -0.00148 -0.04159 -0.00961 -0.00506 48 2PX 0.00445 -0.00514 -0.00011 -0.00074 -0.00023 49 2PY 0.12579 0.00288 -0.14640 0.00212 -0.00708 50 2PZ -0.00427 -0.00109 -0.01475 -0.00677 0.00044 51 3S -0.03255 0.00254 -0.03365 -0.00814 -0.00420 52 3PX 0.00252 -0.00533 -0.00179 -0.00276 -0.00048 53 3PY 0.03364 0.00181 -0.06475 0.00908 -0.00296 54 3PZ -0.00816 -0.00275 -0.00905 -0.00863 -0.00045 55 4XX -0.00420 -0.00048 0.00296 -0.00045 0.00013 56 4YY 0.01297 -0.00017 -0.00461 0.00072 -0.00014 57 4ZZ -0.00656 0.00073 0.00444 0.00071 0.00028 58 4XY 0.00016 0.00535 -0.00020 0.00024 0.00031 59 4XZ 0.00163 -0.00063 0.00052 0.00015 -0.00004 60 4YZ 0.00038 -0.00012 0.00010 0.00526 0.00030 61 5 H 1S 0.08095 0.11186 0.04144 0.03913 0.01148 62 2S -0.00679 0.09432 0.03001 0.02565 0.01043 63 6 H 1S 0.09108 -0.07909 0.04180 0.08293 0.00243 64 2S 0.01901 -0.07322 0.03400 0.07120 0.00131 65 7 H 1S -0.01940 -0.01474 0.01811 -0.00846 -0.00094 66 2S -0.00378 -0.02329 0.02464 -0.00582 -0.00070 67 8 H 1S -0.03336 0.00937 0.01271 -0.01225 0.00038 68 2S -0.03229 0.01822 0.02122 -0.01142 0.00188 69 9 C 1S 0.00255 0.00447 -0.00152 -0.00310 -0.00041 70 2S -0.00748 -0.00430 -0.00069 0.00600 0.00046 71 2PX 0.01136 0.01166 0.00822 -0.00175 0.00106 72 2PY 0.00173 -0.00523 0.00237 -0.00097 0.00006 73 2PZ -0.00090 0.00415 -0.00976 0.00681 -0.00134 74 3S 0.00820 -0.00074 0.00022 -0.00599 0.00009 75 3PX 0.00615 0.01151 0.00630 -0.01038 0.00074 76 3PY -0.01294 -0.00524 -0.00020 0.00826 0.00012 77 3PZ 0.00618 -0.00038 -0.00481 -0.00124 -0.00114 78 4XX 0.00265 0.00163 0.00104 0.00221 -0.00015 79 4YY -0.00173 -0.00055 -0.00030 -0.00003 0.00004 80 4ZZ 0.00032 -0.00056 -0.00096 -0.00250 0.00005 81 4XY -0.00252 0.00074 0.00040 0.00078 0.00009 82 4XZ -0.00127 -0.00019 -0.00011 0.00054 0.00012 83 4YZ 0.00140 -0.00029 -0.00086 -0.00121 -0.00013 84 10 H 1S -0.00629 -0.00653 0.00366 -0.00270 0.00098 85 2S -0.00090 -0.00370 0.00287 -0.00756 0.00068 86 11 C 1S 0.00485 -0.00199 0.00085 -0.00127 -0.00017 87 2S -0.00904 0.00102 -0.00100 0.00195 0.00043 88 2PX 0.04192 -0.01622 -0.00752 -0.01813 -0.00142 89 2PY -0.00883 -0.00246 -0.00146 0.00012 0.00011 90 2PZ -0.03613 0.00600 0.01049 0.01476 0.00137 91 3S -0.04200 0.00318 0.00215 0.02033 0.00139 92 3PX 0.02839 -0.01261 -0.00969 -0.00941 -0.00147 93 3PY -0.00535 -0.00702 -0.00077 0.00151 -0.00037 94 3PZ -0.03138 0.00618 0.00396 0.01530 0.00129 95 4XX -0.00109 -0.00048 0.00025 -0.00021 0.00000 96 4YY 0.00032 0.00016 -0.00050 0.00046 0.00000 97 4ZZ 0.00204 0.00013 -0.00008 -0.00077 -0.00004 98 4XY 0.00000 0.00060 0.00040 -0.00015 0.00007 99 4XZ 0.00124 -0.00079 -0.00020 -0.00018 -0.00003 100 4YZ 0.00020 0.00027 -0.00075 0.00029 -0.00007 101 12 H 1S 0.01424 0.00071 -0.00473 -0.00305 -0.00050 102 2S 0.01824 -0.00230 -0.00674 -0.00338 -0.00091 103 13 H 1S 0.04599 -0.00395 -0.03698 -0.00018 -0.00081 104 2S 0.05206 -0.00609 -0.04915 -0.00657 -0.00228 105 14 H 1S -0.06426 0.00613 -0.00753 0.02545 -0.00156 106 2S -0.06878 0.00961 -0.01768 0.03803 -0.00043 107 15 C 1S 0.01324 -0.00105 -0.00348 -0.00485 -0.00029 108 2S -0.02297 0.00171 0.00738 0.00736 0.00034 109 2PX -0.02356 -0.00052 0.02761 -0.00615 -0.00037 110 2PY -0.03018 0.00183 -0.00891 0.02433 -0.00022 111 2PZ -0.00944 0.00166 -0.00191 0.00451 0.00077 112 3S -0.06109 0.00819 0.01691 0.04098 0.00343 113 3PX -0.01894 -0.00075 0.01748 0.00211 0.00067 114 3PY -0.02946 0.00912 -0.00054 0.01699 0.00109 115 3PZ -0.00434 -0.00003 -0.00539 0.01556 0.00115 116 4XX -0.00152 0.00052 0.00108 -0.00033 0.00006 117 4YY 0.00205 -0.00004 -0.00223 0.00057 0.00000 118 4ZZ 0.00193 -0.00043 0.00055 -0.00069 -0.00005 119 4XY 0.00050 -0.00021 0.00015 0.00145 -0.00006 120 4XZ -0.00079 0.00014 0.00102 -0.00003 0.00003 121 4YZ -0.00335 0.00073 -0.00066 0.00060 0.00020 122 16 H 1S 0.00353 0.00130 0.00023 -0.00070 0.00044 123 2S -0.00168 0.00383 0.00067 0.00421 0.00114 124 17 C 1S 0.00759 -0.00454 0.00411 -0.00802 -0.00114 125 2S -0.01647 0.00903 -0.00872 0.01864 0.00235 126 2PX 0.00176 -0.00130 -0.00733 0.04076 -0.00086 127 2PY 0.01087 0.00744 0.00450 -0.00836 0.00219 128 2PZ -0.07810 0.01496 -0.02096 0.02262 0.00525 129 3S 0.01675 0.00631 -0.01092 -0.00610 0.00156 130 3PX 0.02532 -0.00640 0.00284 0.00785 -0.00185 131 3PY -0.02145 0.01540 0.00708 0.01123 0.00296 132 3PZ -0.03849 0.01190 -0.00932 -0.00484 0.00260 133 4XX 0.00276 -0.00006 -0.00007 -0.00042 -0.00019 134 4YY -0.00435 0.00070 0.00008 0.00203 0.00007 135 4ZZ 0.00350 -0.00170 0.00119 -0.00435 -0.00013 136 4XY -0.00172 0.00039 -0.00209 0.00270 0.00006 137 4XZ 0.00278 -0.00059 0.00025 -0.00305 -0.00013 138 4YZ -0.00356 0.00016 -0.00024 0.00127 0.00012 139 18 H 1S 0.04176 -0.00462 0.01303 -0.02991 -0.00119 140 2S 0.05147 -0.01220 0.01569 -0.04622 -0.00276 141 19 O 1S -0.00140 0.00066 0.00032 0.00119 0.00004 142 2S 0.00520 -0.00117 -0.00170 -0.00313 -0.00018 143 2PX -0.02578 0.00457 -0.00796 0.00206 0.00035 144 2PY -0.00376 -0.01137 0.00147 -0.00662 -0.00002 145 2PZ 0.01643 0.00984 0.00790 0.00189 -0.00015 146 3S 0.00764 -0.00274 0.00054 -0.01042 -0.00035 147 3PX -0.02367 0.00319 -0.00614 0.00362 0.00055 148 3PY -0.00329 -0.00885 0.00120 -0.00583 0.00000 149 3PZ 0.01702 0.00549 0.00421 -0.00021 -0.00026 150 4XX -0.00092 0.00070 0.00017 0.00061 0.00007 151 4YY -0.00005 -0.00042 -0.00011 0.00010 0.00001 152 4ZZ 0.00064 -0.00017 -0.00046 0.00006 -0.00005 153 4XY -0.00066 0.00030 -0.00028 0.00015 0.00001 154 4XZ 0.00026 -0.00021 -0.00025 -0.00019 -0.00001 155 4YZ 0.00011 0.00039 0.00016 0.00026 0.00000 156 20 O 1S 0.00837 0.00231 0.00265 0.00095 0.00014 157 2S -0.01855 -0.00415 -0.00504 -0.00118 -0.00029 158 2PX 0.01249 0.01344 0.01907 0.02775 -0.00092 159 2PY -0.03111 -0.01810 -0.00896 -0.01364 -0.00024 160 2PZ -0.02060 -0.03040 -0.03010 -0.04819 0.00025 161 3S -0.02748 -0.01420 -0.00734 0.00314 -0.00059 162 3PX 0.00874 0.01045 0.01351 0.01960 -0.00078 163 3PY -0.01881 -0.00959 -0.00612 -0.01100 -0.00013 164 3PZ -0.01342 -0.01982 -0.02008 -0.03600 0.00032 165 4XX -0.00045 -0.00034 -0.00079 -0.00089 -0.00003 166 4YY 0.00149 0.00081 0.00051 0.00054 -0.00002 167 4ZZ -0.00030 0.00048 0.00047 -0.00017 0.00005 168 4XY -0.00034 -0.00029 -0.00084 -0.00070 0.00005 169 4XZ -0.00070 -0.00073 0.00010 0.00054 -0.00002 170 4YZ 0.00141 0.00148 0.00139 0.00194 0.00000 171 21 C 1S 0.00215 0.00092 0.00061 -0.00086 -0.00002 172 2S -0.00212 -0.00274 -0.00099 0.00004 -0.00013 173 2PX 0.00324 0.00253 0.00027 -0.00164 -0.00008 174 2PY 0.00568 -0.00021 -0.00102 -0.00025 -0.00010 175 2PZ -0.01752 -0.00967 -0.00548 0.00069 -0.00011 176 3S -0.00295 -0.00371 -0.00051 0.00040 -0.00031 177 3PX -0.00221 -0.00299 0.00296 0.00092 -0.00023 178 3PY 0.00041 -0.00015 -0.00061 -0.00171 0.00022 179 3PZ -0.00572 -0.01055 -0.00459 -0.00644 -0.00043 180 4XX 0.00118 -0.00002 -0.00041 -0.00132 0.00004 181 4YY -0.00037 -0.00006 -0.00036 -0.00059 -0.00002 182 4ZZ -0.00068 0.00030 0.00069 0.00184 -0.00001 183 4XY 0.00087 0.00002 0.00096 0.00079 -0.00006 184 4XZ 0.00079 -0.00006 0.00017 0.00014 -0.00002 185 4YZ -0.00189 -0.00109 -0.00100 -0.00153 0.00005 186 22 H 1S 0.00559 0.00050 -0.00113 -0.00515 0.00001 187 2S 0.00913 0.00122 -0.00426 -0.01008 0.00014 188 23 H 1S -0.01211 -0.00231 -0.00034 0.00659 0.00011 189 2S -0.00944 0.00804 0.00286 0.01557 0.00053 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00033 0.00105 13 4XY -0.00003 -0.00038 0.00096 14 4XZ 0.00007 -0.00033 0.00054 0.00130 15 4YZ -0.00025 -0.00018 0.00004 -0.00042 0.00091 16 2 C 1S 0.00081 -0.00457 0.00115 -0.00264 0.00410 17 2S -0.00223 0.00848 -0.00204 0.00524 -0.00767 18 2PX -0.00073 0.00573 0.00143 -0.00785 -0.00392 19 2PY 0.00982 -0.00738 -0.00103 -0.00343 -0.00342 20 2PZ -0.00225 0.00104 -0.00360 0.00571 -0.00869 21 3S -0.00177 0.00861 -0.00248 0.00331 -0.00612 22 3PX -0.00125 0.00456 0.00119 -0.00506 -0.00155 23 3PY 0.00342 -0.00229 -0.00060 -0.00034 -0.00277 24 3PZ -0.00015 -0.00148 -0.00104 0.00512 -0.00415 25 4XX -0.00011 -0.00043 0.00026 0.00024 0.00030 26 4YY 0.00084 -0.00039 -0.00005 -0.00016 -0.00031 27 4ZZ -0.00055 0.00029 -0.00009 -0.00052 0.00033 28 4XY -0.00004 0.00001 -0.00006 0.00012 0.00008 29 4XZ -0.00019 -0.00011 0.00038 0.00062 -0.00002 30 4YZ -0.00020 0.00009 0.00013 -0.00011 0.00031 31 3 C 1S -0.00057 0.00018 -0.00034 -0.00007 -0.00151 32 2S 0.00088 -0.00091 0.00060 0.00013 0.00341 33 2PX 0.00258 -0.00295 -0.00054 0.00227 0.00257 34 2PY 0.00192 -0.00151 0.00070 0.00068 0.00454 35 2PZ 0.00053 0.00092 0.00295 -0.00232 0.00723 36 3S 0.00051 -0.00049 0.00114 -0.00027 0.00211 37 3PX 0.00138 -0.00227 -0.00075 0.00192 0.00124 38 3PY 0.00036 0.00067 0.00018 0.00021 0.00039 39 3PZ -0.00117 0.00161 0.00084 -0.00237 0.00342 40 4XX -0.00021 0.00010 -0.00020 -0.00014 -0.00004 41 4YY 0.00009 -0.00009 -0.00003 -0.00003 -0.00020 42 4ZZ 0.00022 -0.00005 0.00017 0.00008 0.00002 43 4XY 0.00008 -0.00001 -0.00002 -0.00002 0.00012 44 4XZ 0.00008 0.00003 -0.00028 0.00001 0.00009 45 4YZ 0.00034 -0.00021 0.00007 0.00004 0.00018 46 4 C 1S -0.00682 0.00208 -0.00001 -0.00011 0.00032 47 2S 0.01180 -0.00477 0.00001 0.00018 -0.00031 48 2PX -0.00037 0.00063 -0.01155 -0.00063 0.00043 49 2PY 0.00827 -0.00813 0.00033 -0.00060 0.00006 50 2PZ 0.00045 0.00083 0.00029 0.00059 -0.01048 51 3S 0.01297 -0.00656 -0.00016 0.00163 -0.00039 52 3PX -0.00018 0.00073 -0.00535 -0.00063 0.00012 53 3PY 0.00461 -0.00444 -0.00021 -0.00052 0.00009 54 3PZ 0.00071 0.00072 -0.00024 0.00016 -0.00526 55 4XX -0.00014 0.00028 -0.00031 -0.00004 -0.00030 56 4YY -0.00006 -0.00018 0.00002 -0.00013 0.00010 57 4ZZ -0.00018 0.00010 0.00028 0.00008 0.00016 58 4XY -0.00002 -0.00028 0.00089 0.00042 -0.00003 59 4XZ -0.00013 0.00008 -0.00042 -0.00011 0.00036 60 4YZ -0.00010 -0.00016 -0.00003 -0.00036 0.00065 61 5 H 1S -0.00486 -0.00663 0.01024 0.00741 0.00360 62 2S -0.00281 -0.00647 0.00917 0.00856 0.00244 63 6 H 1S -0.00576 0.00363 -0.00696 -0.01312 0.00750 64 2S -0.00434 0.00445 -0.00698 -0.01252 0.00650 65 7 H 1S 0.00174 0.00161 -0.00762 -0.00092 -0.00178 66 2S -0.00149 0.00325 -0.00741 -0.00198 -0.00143 67 8 H 1S 0.00276 -0.00025 0.00568 0.00207 -0.00549 68 2S -0.00032 0.00040 0.00580 0.00284 -0.00499 69 9 C 1S 0.00002 -0.00071 0.00011 0.00080 -0.00005 70 2S -0.00044 0.00039 -0.00043 -0.00161 0.00026 71 2PX 0.00241 -0.00460 0.00026 0.00572 -0.00064 72 2PY -0.00090 0.00118 0.00006 -0.00109 0.00024 73 2PZ -0.00246 0.00367 -0.00017 -0.00603 0.00063 74 3S -0.00193 0.00176 -0.00003 -0.00100 -0.00123 75 3PX 0.00187 -0.00343 0.00086 0.00534 -0.00131 76 3PY -0.00015 0.00076 -0.00052 -0.00189 0.00081 77 3PZ -0.00175 0.00268 -0.00002 -0.00366 -0.00021 78 4XX -0.00006 0.00024 0.00009 -0.00014 0.00006 79 4YY 0.00009 -0.00008 -0.00002 0.00004 -0.00002 80 4ZZ 0.00005 -0.00017 0.00000 0.00017 -0.00005 81 4XY -0.00006 -0.00003 0.00001 -0.00001 0.00004 82 4XZ 0.00001 -0.00016 -0.00005 -0.00002 0.00003 83 4YZ 0.00004 0.00000 0.00000 -0.00001 -0.00004 84 10 H 1S 0.00039 -0.00090 -0.00011 0.00130 -0.00010 85 2S 0.00064 -0.00134 0.00020 0.00175 -0.00041 86 11 C 1S 0.00005 0.00010 0.00010 0.00018 -0.00019 87 2S -0.00014 -0.00004 0.00004 -0.00024 -0.00007 88 2PX 0.00111 -0.00045 -0.00026 0.00165 -0.00050 89 2PY 0.00098 -0.00111 -0.00047 0.00062 -0.00022 90 2PZ -0.00090 0.00048 0.00017 -0.00135 0.00023 91 3S 0.00026 -0.00033 -0.00040 -0.00187 0.00163 92 3PX 0.00078 0.00014 -0.00082 0.00007 0.00037 93 3PY 0.00090 -0.00036 -0.00056 -0.00044 0.00061 94 3PZ -0.00035 -0.00008 -0.00005 -0.00093 0.00080 95 4XX 0.00006 0.00003 -0.00005 0.00004 0.00002 96 4YY -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 97 4ZZ -0.00001 -0.00004 0.00004 0.00010 -0.00001 98 4XY 0.00012 -0.00024 0.00000 0.00029 -0.00005 99 4XZ -0.00006 0.00009 0.00003 -0.00008 -0.00005 100 4YZ -0.00013 0.00020 -0.00001 -0.00030 0.00005 101 12 H 1S -0.00037 0.00053 0.00014 -0.00044 0.00009 102 2S -0.00020 0.00066 -0.00005 -0.00083 0.00029 103 13 H 1S -0.00011 -0.00001 -0.00030 -0.00020 -0.00198 104 2S 0.00023 0.00044 -0.00036 -0.00044 -0.00306 105 14 H 1S 0.00649 -0.00182 -0.00121 -0.00093 -0.00479 106 2S 0.00718 -0.00457 -0.00058 -0.00158 -0.00206 107 15 C 1S -0.00010 0.00024 0.00007 0.00019 0.00020 108 2S 0.00024 -0.00041 -0.00035 -0.00044 -0.00082 109 2PX 0.00060 0.00010 -0.00023 0.00102 -0.00129 110 2PY 0.00192 -0.00197 0.00100 -0.00088 0.00015 111 2PZ -0.00177 0.00059 -0.00059 -0.00064 -0.00008 112 3S 0.00111 -0.00283 -0.00078 0.00000 0.00127 113 3PX 0.00062 -0.00075 -0.00013 0.00164 0.00001 114 3PY 0.00183 -0.00254 0.00123 0.00060 0.00086 115 3PZ -0.00139 0.00033 -0.00081 -0.00082 0.00131 116 4XX 0.00004 -0.00006 -0.00002 0.00009 0.00003 117 4YY -0.00008 0.00004 0.00002 0.00005 -0.00008 118 4ZZ 0.00000 0.00005 0.00008 -0.00005 0.00019 119 4XY -0.00012 0.00026 0.00008 -0.00014 0.00027 120 4XZ 0.00001 -0.00002 0.00002 0.00004 0.00018 121 4YZ 0.00000 -0.00013 0.00000 0.00038 0.00006 122 16 H 1S -0.00008 0.00018 0.00020 0.00062 0.00110 123 2S -0.00032 -0.00007 0.00069 0.00148 0.00253 124 17 C 1S 0.00068 -0.00030 -0.00024 -0.00130 -0.00054 125 2S -0.00152 0.00016 0.00073 0.00293 0.00141 126 2PX -0.00309 0.00630 0.00134 -0.00157 0.00384 127 2PY -0.00171 0.00095 -0.00012 0.00304 0.00173 128 2PZ -0.00200 -0.00133 -0.00011 0.00928 0.00056 129 3S -0.00276 0.00089 0.00124 0.00203 -0.00073 130 3PX -0.00146 0.00367 0.00085 -0.00284 0.00128 131 3PY 0.00003 -0.00189 0.00104 0.00236 0.00182 132 3PZ -0.00033 -0.00192 0.00038 0.00493 -0.00127 133 4XX -0.00015 0.00036 0.00004 -0.00027 0.00005 134 4YY 0.00035 -0.00033 -0.00002 -0.00010 -0.00011 135 4ZZ -0.00005 0.00003 -0.00015 0.00019 -0.00019 136 4XY 0.00000 0.00010 0.00001 -0.00001 0.00008 137 4XZ -0.00017 0.00024 -0.00004 0.00024 -0.00012 138 4YZ 0.00008 -0.00004 -0.00002 0.00032 -0.00005 139 18 H 1S 0.00007 -0.00017 -0.00039 -0.00149 -0.00084 140 2S -0.00017 0.00099 -0.00092 -0.00196 -0.00199 141 19 O 1S -0.00004 -0.00007 -0.00020 -0.00011 0.00014 142 2S 0.00000 0.00014 0.00047 0.00016 -0.00015 143 2PX 0.00056 0.00002 -0.00080 -0.00059 0.00081 144 2PY -0.00024 0.00066 -0.00022 -0.00033 0.00016 145 2PZ -0.00030 -0.00126 0.00112 0.00133 -0.00077 146 3S 0.00020 -0.00016 0.00093 0.00111 -0.00109 147 3PX 0.00032 0.00000 -0.00060 -0.00060 0.00079 148 3PY -0.00020 0.00047 -0.00006 -0.00009 -0.00008 149 3PZ -0.00007 -0.00093 0.00079 0.00110 -0.00050 150 4XX -0.00005 -0.00002 0.00004 -0.00003 0.00003 151 4YY -0.00003 0.00003 0.00000 -0.00006 0.00005 152 4ZZ 0.00001 0.00004 -0.00004 -0.00004 0.00005 153 4XY 0.00001 0.00001 -0.00002 -0.00002 0.00005 154 4XZ -0.00001 0.00001 0.00005 -0.00001 -0.00001 155 4YZ -0.00005 0.00000 0.00005 -0.00002 -0.00001 156 20 O 1S -0.00007 0.00013 0.00014 0.00013 -0.00001 157 2S 0.00012 -0.00040 -0.00034 -0.00031 -0.00010 158 2PX -0.00022 0.00224 0.00076 0.00009 0.00011 159 2PY 0.00054 0.00010 -0.00014 0.00041 -0.00023 160 2PZ 0.00078 -0.00182 -0.00109 0.00040 -0.00069 161 3S 0.00044 -0.00016 -0.00080 -0.00116 0.00073 162 3PX -0.00045 0.00192 0.00051 -0.00035 -0.00011 163 3PY 0.00037 -0.00007 0.00004 0.00063 -0.00034 164 3PZ 0.00083 -0.00189 -0.00072 0.00109 -0.00072 165 4XX -0.00008 0.00010 -0.00001 -0.00016 -0.00002 166 4YY -0.00001 0.00000 -0.00003 0.00000 -0.00004 167 4ZZ 0.00006 -0.00010 0.00003 0.00024 -0.00005 168 4XY 0.00001 -0.00010 -0.00004 -0.00003 0.00002 169 4XZ 0.00002 0.00001 -0.00007 -0.00005 0.00001 170 4YZ 0.00001 0.00001 0.00006 0.00007 0.00002 171 21 C 1S 0.00007 -0.00007 0.00013 0.00031 -0.00004 172 2S -0.00026 0.00031 -0.00022 -0.00060 0.00002 173 2PX 0.00029 -0.00045 0.00040 0.00058 -0.00003 174 2PY 0.00006 0.00004 -0.00023 -0.00013 -0.00015 175 2PZ 0.00016 0.00025 -0.00062 -0.00055 -0.00015 176 3S -0.00036 0.00070 -0.00022 -0.00098 0.00006 177 3PX -0.00004 0.00033 0.00002 -0.00021 0.00001 178 3PY 0.00001 -0.00011 0.00030 0.00028 -0.00003 179 3PZ 0.00024 -0.00014 -0.00032 -0.00007 -0.00027 180 4XX 0.00000 -0.00014 0.00004 0.00008 -0.00003 181 4YY 0.00003 -0.00003 0.00002 0.00005 -0.00002 182 4ZZ -0.00002 0.00014 -0.00004 -0.00010 0.00005 183 4XY -0.00003 0.00009 0.00003 -0.00001 -0.00001 184 4XZ 0.00000 0.00001 0.00000 -0.00002 0.00000 185 4YZ 0.00004 -0.00005 -0.00003 0.00002 0.00002 186 22 H 1S 0.00012 -0.00060 0.00026 0.00048 -0.00011 187 2S 0.00038 -0.00132 0.00035 0.00118 -0.00027 188 23 H 1S -0.00020 0.00062 -0.00045 -0.00073 0.00012 189 2S -0.00023 0.00073 -0.00022 -0.00062 0.00042 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.06133 0.32633 18 2PX 0.00315 -0.00483 0.35438 19 2PY -0.00191 -0.00376 0.02303 0.41151 20 2PZ 0.00214 0.00093 0.04000 -0.00391 0.38401 21 3S -0.19781 0.29069 0.01224 0.00349 -0.02807 22 3PX -0.00758 0.01604 0.19639 -0.01983 -0.03216 23 3PY 0.00758 0.00820 0.00466 0.13003 0.01759 24 3PZ 0.00297 -0.00462 -0.04853 0.01430 0.17018 25 4XX -0.01132 -0.01297 -0.00888 -0.00494 -0.00137 26 4YY -0.01838 0.00158 0.00429 0.02195 -0.00254 27 4ZZ -0.01398 -0.00730 0.00781 -0.01079 0.00471 28 4XY -0.00162 0.00345 -0.00762 0.00004 -0.00415 29 4XZ -0.00249 0.00560 -0.00453 -0.00528 -0.00115 30 4YZ 0.00081 -0.00153 -0.00335 -0.00231 -0.01081 31 3 C 1S -0.00468 0.00678 0.00444 -0.01024 -0.00218 32 2S 0.00678 -0.01943 -0.01494 0.02846 0.00305 33 2PX 0.00443 -0.01494 -0.09411 0.02688 0.03863 34 2PY 0.01024 -0.02846 -0.02687 0.03619 0.01449 35 2PZ -0.00219 0.00307 0.03867 -0.01455 -0.06997 36 3S 0.02825 -0.03182 0.02299 0.03183 0.02405 37 3PX 0.00346 -0.01217 -0.08554 0.02906 0.03405 38 3PY 0.01061 -0.00751 0.01955 -0.01164 0.01761 39 3PZ -0.00234 0.00645 0.04463 -0.01711 -0.05609 40 4XX -0.00045 -0.00045 0.00092 0.00052 -0.00105 41 4YY -0.00084 0.00068 0.00196 -0.00122 -0.00053 42 4ZZ -0.00046 0.00014 -0.00232 0.00074 0.00066 43 4XY -0.00044 0.00070 -0.00076 -0.00097 -0.00146 44 4XZ 0.00005 0.00038 0.00001 -0.00024 0.00002 45 4YZ 0.00001 -0.00004 -0.00161 0.00042 -0.00128 46 4 C 1S -0.00202 0.00420 0.00310 -0.00914 0.00490 47 2S 0.00459 -0.00918 -0.00432 0.01813 -0.01664 48 2PX -0.00180 0.00337 0.00565 -0.00361 0.00160 49 2PY 0.01024 -0.02611 -0.00236 0.03527 -0.03068 50 2PZ -0.00337 0.01375 0.00368 -0.00755 0.02389 51 3S -0.00082 -0.01382 -0.04770 0.07650 0.00215 52 3PX 0.00044 0.00408 0.00897 -0.00861 -0.00185 53 3PY 0.00685 -0.01928 -0.00922 0.05187 -0.01858 54 3PZ 0.00016 0.00717 0.01325 -0.00333 0.01590 55 4XX -0.00043 0.00105 0.00160 -0.00085 -0.00003 56 4YY -0.00057 0.00087 0.00257 -0.00192 0.00052 57 4ZZ 0.00018 -0.00091 -0.00295 0.00150 0.00092 58 4XY 0.00034 -0.00060 0.00054 0.00070 -0.00295 59 4XZ -0.00007 0.00013 0.00227 -0.00068 -0.00231 60 4YZ 0.00151 -0.00341 -0.00257 0.00453 -0.00723 61 5 H 1S 0.00809 -0.01963 -0.02500 0.00182 -0.02345 62 2S 0.01421 -0.02688 -0.08198 0.01216 -0.02900 63 6 H 1S 0.00810 -0.02346 -0.00301 0.00514 -0.02614 64 2S 0.01255 -0.02988 0.00776 0.01030 -0.05903 65 7 H 1S -0.00421 0.01109 0.01223 -0.01108 0.01092 66 2S -0.00628 0.01442 0.02776 -0.02014 0.01335 67 8 H 1S -0.00194 0.00810 -0.00893 -0.00399 0.02445 68 2S -0.00257 0.00829 -0.01196 -0.01246 0.03388 69 9 C 1S -0.00195 0.00260 -0.00844 0.00428 0.00244 70 2S 0.00085 -0.01172 0.01026 -0.00288 -0.00672 71 2PX 0.00438 -0.00253 -0.10009 0.03475 0.05648 72 2PY 0.00057 -0.00518 0.02520 -0.01767 -0.00962 73 2PZ -0.00771 0.01091 0.08812 -0.02313 -0.05944 74 3S 0.01939 -0.00898 0.03369 -0.03755 0.01773 75 3PX -0.00116 0.00241 -0.06899 0.02650 0.05825 76 3PY -0.00042 -0.00592 0.01877 0.00966 -0.01997 77 3PZ 0.00289 0.00279 0.07190 -0.01844 -0.02542 78 4XX -0.00166 0.00291 0.00639 -0.00237 -0.00506 79 4YY -0.00015 -0.00072 -0.00200 0.00233 0.00114 80 4ZZ 0.00005 -0.00094 -0.00300 0.00031 0.00308 81 4XY 0.00065 -0.00175 -0.00232 -0.00081 0.00135 82 4XZ 0.00087 -0.00215 -0.00444 0.00155 0.00101 83 4YZ -0.00069 0.00189 0.00161 0.00050 -0.00103 84 10 H 1S 0.00600 -0.01492 -0.02504 0.00207 0.02148 85 2S 0.00674 -0.01324 -0.02737 0.00708 0.02821 86 11 C 1S -0.00096 0.00324 0.00345 -0.00441 -0.00066 87 2S 0.00309 -0.00397 -0.00801 0.00651 0.00422 88 2PX -0.00602 0.01970 0.00551 -0.00669 -0.00167 89 2PY 0.00166 -0.00256 -0.02186 0.01611 0.01216 90 2PZ 0.00542 -0.01607 -0.01140 0.00645 0.00572 91 3S -0.00390 -0.01546 -0.01235 0.04105 -0.01991 92 3PX -0.00525 0.01582 0.01447 -0.00810 -0.01702 93 3PY -0.00344 0.00096 -0.00298 0.01500 -0.01067 94 3PZ 0.00095 -0.01385 -0.02188 0.00944 -0.00461 95 4XX -0.00015 0.00009 -0.00100 -0.00029 0.00082 96 4YY 0.00008 -0.00001 0.00030 0.00010 -0.00048 97 4ZZ -0.00011 0.00080 0.00016 -0.00084 0.00001 98 4XY 0.00037 -0.00017 -0.00560 0.00230 0.00325 99 4XZ -0.00016 0.00052 0.00162 -0.00076 -0.00149 100 4YZ -0.00043 0.00030 0.00505 -0.00154 -0.00330 101 12 H 1S -0.00217 0.00569 0.01886 -0.00820 -0.01269 102 2S -0.00428 0.00822 0.02244 -0.01240 -0.02170 103 13 H 1S -0.00252 0.00795 0.01088 -0.00924 -0.00290 104 2S -0.00361 0.01394 0.03433 -0.02541 -0.00577 105 14 H 1S -0.05969 0.11295 0.02939 0.26415 -0.02273 106 2S -0.01311 0.02597 0.00926 0.24493 -0.02206 107 15 C 1S -0.00340 0.00823 -0.00832 -0.01167 -0.00446 108 2S 0.00831 -0.01880 0.02655 0.02676 0.01368 109 2PX 0.00083 -0.00174 -0.00639 0.00247 0.02038 110 2PY 0.01224 -0.03290 0.03169 0.03375 0.01504 111 2PZ 0.00586 -0.01500 0.02710 0.00709 -0.00551 112 3S -0.00303 -0.01977 -0.05037 0.09132 -0.01054 113 3PX -0.00672 0.00622 -0.04990 0.00084 0.00962 114 3PY 0.00509 -0.01885 -0.02126 0.05080 0.00763 115 3PZ -0.00511 -0.00129 -0.00966 -0.00109 -0.02947 116 4XX 0.00018 -0.00040 -0.00314 0.00096 0.00187 117 4YY -0.00096 0.00214 -0.00147 -0.00422 -0.00324 118 4ZZ -0.00025 0.00080 0.00075 -0.00076 -0.00147 119 4XY -0.00180 0.00376 0.00179 -0.00592 -0.00819 120 4XZ -0.00008 0.00016 -0.00173 0.00001 -0.00049 121 4YZ -0.00116 0.00224 -0.01076 -0.00219 0.00079 122 16 H 1S -0.00753 0.01707 -0.03031 -0.01512 -0.01497 123 2S -0.01234 0.02410 -0.06562 -0.03046 -0.02984 124 17 C 1S 0.01788 -0.03384 0.05514 0.03907 0.04363 125 2S -0.03602 0.06176 -0.11748 -0.07549 -0.08979 126 2PX -0.05991 0.12165 0.00715 -0.13792 -0.21170 127 2PY -0.03622 0.07538 -0.13532 -0.05079 -0.08013 128 2PZ -0.04300 0.08347 -0.24254 -0.06405 -0.01514 129 3S 0.01167 0.01681 -0.04579 -0.10484 -0.05013 130 3PX -0.00739 0.03363 0.07531 -0.06147 -0.08997 131 3PY -0.00604 0.00949 -0.09239 0.00966 -0.03205 132 3PZ 0.00475 0.00613 -0.09984 -0.00562 0.03876 133 4XX -0.00160 0.00278 0.00836 -0.00424 -0.00521 134 4YY 0.00118 -0.00343 0.00219 0.01331 0.00246 135 4ZZ -0.00024 0.00008 -0.00219 -0.00189 0.01017 136 4XY -0.00373 0.00671 -0.00235 0.00162 -0.00838 137 4XZ -0.00330 0.00637 -0.00296 -0.00724 0.00074 138 4YZ -0.00332 0.00626 -0.00857 0.00161 -0.00096 139 18 H 1S 0.01338 -0.02791 0.03270 0.00422 0.03215 140 2S 0.01887 -0.03229 0.07740 -0.00139 0.06795 141 19 O 1S -0.00022 -0.00083 -0.00029 0.00057 -0.00038 142 2S -0.00032 0.00189 0.00260 -0.00159 -0.00241 143 2PX 0.00196 -0.01053 -0.00512 0.00636 0.00385 144 2PY -0.00012 0.00068 0.00505 -0.00592 -0.00207 145 2PZ -0.00038 0.00618 -0.01086 0.00506 0.00366 146 3S 0.00417 0.00260 -0.00468 -0.00353 0.01629 147 3PX 0.00087 -0.00950 -0.00800 0.00668 0.00036 148 3PY 0.00084 0.00063 0.00068 -0.00534 0.00212 149 3PZ -0.00100 0.00695 -0.00652 0.00313 0.00013 150 4XX 0.00013 -0.00070 -0.00054 0.00032 -0.00035 151 4YY -0.00035 0.00001 0.00039 -0.00001 -0.00100 152 4ZZ -0.00059 0.00049 0.00161 -0.00047 -0.00143 153 4XY -0.00006 -0.00032 0.00006 -0.00005 -0.00023 154 4XZ -0.00001 0.00012 0.00024 -0.00009 -0.00015 155 4YZ 0.00000 0.00005 0.00046 -0.00022 -0.00048 156 20 O 1S -0.00006 0.00124 0.00404 -0.00016 0.00063 157 2S 0.00144 -0.00357 -0.00922 0.00011 0.00159 158 2PX -0.00871 0.01381 0.06019 -0.01145 -0.01991 159 2PY 0.00185 -0.00158 -0.00860 -0.00100 0.00434 160 2PZ 0.00815 -0.00917 -0.05232 0.01313 0.02772 161 3S -0.00560 -0.00091 -0.01761 0.00057 -0.01792 162 3PX -0.00393 0.01001 0.05169 -0.01067 -0.01444 163 3PY 0.00167 -0.00082 -0.00515 -0.00137 0.00723 164 3PZ 0.00724 -0.00760 -0.04913 0.01410 0.03124 165 4XX 0.00024 -0.00022 0.00249 -0.00102 -0.00083 166 4YY 0.00041 0.00028 0.00014 0.00053 0.00077 167 4ZZ 0.00077 -0.00013 -0.00221 0.00025 0.00242 168 4XY 0.00030 -0.00069 -0.00263 0.00048 0.00036 169 4XZ 0.00009 -0.00043 -0.00078 0.00003 0.00006 170 4YZ -0.00035 0.00059 0.00104 0.00015 -0.00079 171 21 C 1S 0.00031 0.00016 -0.00230 0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 -0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 0.00129 0.00106 174 2PY -0.00028 0.00035 0.00361 0.00069 0.00187 175 2PZ -0.00089 0.00172 -0.00117 0.00104 0.00273 176 3S -0.00167 -0.00067 0.01411 -0.00313 -0.00049 177 3PX 0.00070 0.00067 -0.00054 -0.00011 0.00161 178 3PY 0.00010 -0.00080 -0.00121 -0.00034 0.00116 179 3PZ -0.00012 0.00145 -0.01063 0.00170 0.00865 180 4XX 0.00047 -0.00028 -0.00260 0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 -0.00051 -0.00089 183 4XY -0.00036 0.00075 0.00234 -0.00068 -0.00100 184 4XZ -0.00011 0.00015 0.00004 0.00017 -0.00005 185 4YZ 0.00050 -0.00078 -0.00242 0.00047 0.00097 186 22 H 1S 0.00142 -0.00087 -0.01077 0.00153 0.00282 187 2S 0.00191 -0.00083 -0.02156 0.00370 0.00565 188 23 H 1S -0.00145 0.00102 0.00985 -0.00186 -0.00338 189 2S -0.00191 0.00050 0.01930 -0.00327 -0.01360 21 22 23 24 25 21 3S 0.30061 22 3PX 0.02129 0.12489 23 3PY -0.00564 -0.00625 0.05322 24 3PZ -0.02580 -0.05271 0.01515 0.09656 25 4XX -0.01130 -0.00518 -0.00167 0.00075 0.00149 26 4YY 0.00386 0.00113 0.00652 -0.00038 -0.00052 27 4ZZ -0.00678 0.00449 -0.00330 -0.00005 0.00007 28 4XY 0.00321 -0.00319 -0.00011 -0.00028 0.00000 29 4XZ 0.00351 -0.00169 -0.00145 0.00063 -0.00001 30 4YZ -0.00061 -0.00006 -0.00163 -0.00357 0.00014 31 3 C 1S 0.02825 0.00346 -0.01062 -0.00233 -0.00045 32 2S -0.03182 -0.01217 0.00751 0.00645 -0.00045 33 2PX 0.02301 -0.08553 -0.01954 0.04464 0.00092 34 2PY -0.03182 -0.02905 -0.01165 0.01709 -0.00052 35 2PZ 0.02407 0.03409 -0.01763 -0.05609 -0.00105 36 3S -0.04410 0.00580 0.00615 0.01062 0.00048 37 3PX 0.00581 -0.07057 -0.00672 0.04022 0.00074 38 3PY -0.00615 0.00674 -0.01300 0.00671 -0.00022 39 3PZ 0.01062 0.04023 -0.00672 -0.04211 -0.00188 40 4XX 0.00048 0.00074 0.00022 -0.00188 0.00045 41 4YY 0.00050 0.00168 0.00039 -0.00021 -0.00016 42 4ZZ 0.00055 -0.00204 -0.00018 0.00145 -0.00017 43 4XY 0.00203 -0.00098 -0.00099 -0.00105 0.00001 44 4XZ -0.00018 -0.00004 0.00026 -0.00010 -0.00018 45 4YZ 0.00050 -0.00116 0.00007 -0.00136 0.00007 46 4 C 1S 0.00385 0.00368 -0.00396 0.00182 0.00030 47 2S -0.00945 -0.00480 0.00899 -0.00699 -0.00104 48 2PX 0.01291 -0.00201 -0.00015 -0.00416 0.00016 49 2PY -0.02808 -0.00942 0.01239 -0.02230 -0.00101 50 2PZ -0.00622 0.01452 0.02515 0.02493 0.00235 51 3S -0.01019 -0.04238 0.02364 0.01383 -0.00084 52 3PX 0.00770 0.00407 -0.00201 -0.00494 0.00010 53 3PY -0.01837 -0.01155 0.01564 -0.00894 -0.00038 54 3PZ -0.00339 0.01371 0.01144 0.01345 0.00078 55 4XX 0.00059 0.00185 0.00079 -0.00002 0.00012 56 4YY 0.00051 0.00137 -0.00036 -0.00118 -0.00021 57 4ZZ -0.00049 -0.00226 -0.00067 0.00162 0.00010 58 4XY -0.00113 0.00075 0.00018 -0.00084 0.00020 59 4XZ -0.00028 0.00192 -0.00021 -0.00237 -0.00014 60 4YZ -0.00211 -0.00125 0.00038 -0.00342 0.00004 61 5 H 1S -0.03205 -0.01668 -0.00583 0.00221 0.00458 62 2S -0.04474 -0.04620 0.00374 0.01691 0.00610 63 6 H 1S -0.01621 0.00409 -0.00732 -0.02954 -0.00244 64 2S -0.01438 0.01447 -0.00678 -0.04306 -0.00103 65 7 H 1S 0.01101 0.00908 0.00456 0.00278 -0.00024 66 2S 0.01060 0.02205 0.00342 -0.00199 -0.00114 67 8 H 1S -0.00359 -0.00075 0.00944 0.02498 0.00137 68 2S 0.00099 -0.00617 0.00178 0.02866 0.00250 69 9 C 1S 0.00479 0.00166 0.00191 0.00396 -0.00149 70 2S 0.00189 -0.00231 -0.00686 -0.00722 0.00264 71 2PX -0.00879 -0.06594 0.01522 0.05402 -0.00496 72 2PY 0.00296 0.01542 -0.00273 -0.01962 0.00346 73 2PZ 0.03433 0.06243 -0.01960 -0.05022 0.00291 74 3S 0.00633 0.00810 -0.01663 -0.00658 0.00472 75 3PX -0.01130 -0.04892 0.01406 0.04814 -0.00307 76 3PY 0.00142 0.01364 -0.00006 -0.01788 0.00193 77 3PZ 0.01276 0.04703 -0.01041 -0.03218 0.00247 78 4XX 0.00712 0.00462 -0.00312 -0.00457 -0.00044 79 4YY -0.00221 -0.00123 0.00109 0.00142 0.00004 80 4ZZ -0.00431 -0.00194 0.00251 0.00257 0.00018 81 4XY 0.00026 -0.00166 -0.00187 0.00109 0.00038 82 4XZ -0.00174 -0.00304 0.00075 0.00144 0.00023 83 4YZ -0.00001 0.00252 0.00115 0.00021 -0.00043 84 10 H 1S -0.01940 -0.02450 0.00643 0.01186 0.00237 85 2S -0.02510 -0.02493 0.01126 0.01826 0.00128 86 11 C 1S -0.00040 0.00317 0.00096 -0.00133 -0.00050 87 2S -0.00631 -0.00581 0.00158 0.00434 0.00121 88 2PX -0.01556 0.01645 0.02124 -0.00021 -0.00642 89 2PY -0.00887 -0.01834 0.00078 0.01980 -0.00218 90 2PZ 0.00404 -0.02240 -0.01483 -0.00081 0.00551 91 3S -0.00132 -0.00671 0.00009 -0.00727 0.00314 92 3PX -0.00104 0.01959 0.01035 -0.00998 -0.00457 93 3PY -0.00791 0.00145 0.00611 0.00095 -0.00247 94 3PZ 0.00824 -0.02259 -0.01130 -0.00260 0.00448 95 4XX 0.00048 -0.00095 -0.00073 0.00042 0.00002 96 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 97 4ZZ -0.00076 0.00059 0.00107 -0.00012 -0.00011 98 4XY -0.00075 -0.00377 0.00101 0.00331 -0.00023 99 4XZ -0.00094 0.00169 0.00101 -0.00148 -0.00002 100 4YZ 0.00172 0.00388 -0.00112 -0.00305 0.00021 101 12 H 1S 0.00326 0.01990 0.00385 -0.01165 -0.00039 102 2S 0.00517 0.02250 0.00368 -0.01651 -0.00119 103 13 H 1S 0.00543 0.01174 0.00990 -0.00326 -0.00021 104 2S 0.01444 0.02815 0.00401 -0.00905 -0.00090 105 14 H 1S 0.11235 0.00497 0.08410 -0.00409 -0.00852 106 2S 0.03320 -0.01111 0.07232 0.00214 -0.00500 107 15 C 1S 0.00597 -0.00436 -0.00284 -0.00411 0.00055 108 2S -0.02039 0.01394 0.01069 0.00852 -0.00122 109 2PX -0.03769 -0.00492 0.00154 0.03958 -0.00654 110 2PY -0.02417 0.01850 -0.00562 0.02546 -0.00245 111 2PZ -0.04547 0.03620 0.01118 -0.01415 0.00490 112 3S -0.00894 -0.03724 0.02368 0.01301 -0.00039 113 3PX -0.00719 -0.03355 -0.00135 0.03090 -0.00408 114 3PY -0.01227 -0.01961 0.00591 0.01855 -0.00039 115 3PZ -0.00388 0.00656 0.00062 -0.02248 0.00387 116 4XX 0.00001 -0.00305 -0.00037 0.00163 0.00008 117 4YY 0.00136 0.00079 -0.00088 -0.00086 0.00005 118 4ZZ 0.00112 0.00047 0.00001 -0.00208 -0.00004 119 4XY 0.00563 0.00236 -0.00276 -0.00456 -0.00039 120 4XZ 0.00036 -0.00133 -0.00020 -0.00042 -0.00001 121 4YZ 0.00433 -0.00703 -0.00146 0.00175 0.00032 122 16 H 1S 0.04153 -0.02562 -0.00660 -0.01358 0.00034 123 2S 0.04889 -0.04371 -0.01574 -0.01523 0.00109 124 17 C 1S -0.00917 0.01230 0.00984 0.00436 -0.00196 125 2S 0.03347 -0.03508 -0.02574 -0.01208 0.00317 126 2PX 0.13110 0.04978 -0.05360 -0.09569 -0.01090 127 2PY 0.05004 -0.06236 -0.00542 -0.03267 0.00515 128 2PZ 0.09079 -0.12905 -0.02376 0.02876 0.00700 129 3S -0.02631 0.00785 -0.01880 -0.00661 0.00431 130 3PX 0.02878 0.06575 -0.01761 -0.05087 -0.00751 131 3PY 0.00108 -0.05180 0.00217 0.00023 0.00330 132 3PZ 0.00198 -0.06091 0.00262 0.03335 0.00592 133 4XX 0.00396 0.00568 -0.00159 -0.00483 -0.00025 134 4YY -0.00286 -0.00025 0.00408 0.00198 -0.00020 135 4ZZ -0.00162 -0.00269 0.00056 0.00448 0.00012 136 4XY 0.00854 0.00001 0.00026 -0.00455 -0.00005 137 4XZ 0.00402 -0.00054 -0.00162 0.00042 0.00004 138 4YZ 0.00762 -0.00548 0.00012 0.00162 -0.00034 139 18 H 1S -0.05771 0.01769 0.01041 0.00730 0.00307 140 2S -0.05898 0.03768 0.01146 0.01283 0.00157 141 19 O 1S 0.00478 0.00034 -0.00292 -0.00037 0.00005 142 2S -0.01174 0.00062 0.00710 -0.00261 0.00009 143 2PX 0.01338 -0.00598 -0.01718 0.00466 0.00284 144 2PY -0.01503 0.01029 0.00351 -0.00627 0.00057 145 2PZ -0.00938 -0.00677 0.01290 0.01134 -0.00300 146 3S -0.02205 -0.00578 0.01076 0.01417 -0.00127 147 3PX 0.00988 -0.00764 -0.01268 0.00165 0.00285 148 3PY -0.01203 0.00555 0.00296 -0.00118 0.00037 149 3PZ -0.00808 -0.00206 0.01199 0.00637 -0.00271 150 4XX -0.00027 -0.00061 -0.00014 -0.00022 0.00027 151 4YY -0.00009 0.00059 0.00005 -0.00109 0.00006 152 4ZZ 0.00112 0.00155 -0.00034 -0.00116 -0.00011 153 4XY 0.00078 0.00003 -0.00066 -0.00012 0.00012 154 4XZ -0.00042 0.00039 0.00024 -0.00009 -0.00002 155 4YZ 0.00012 0.00021 0.00012 -0.00030 0.00002 156 20 O 1S -0.00071 -0.00229 0.00274 -0.00410 0.00035 157 2S 0.00712 0.00370 -0.00817 0.00912 -0.00046 158 2PX 0.06013 0.03305 -0.03526 -0.03602 -0.00293 159 2PY -0.03807 0.01207 0.00555 0.01763 0.00032 160 2PZ -0.09375 -0.02385 0.05512 0.04418 0.00201 161 3S 0.00111 0.00863 -0.00728 0.00833 -0.00246 162 3PX 0.04691 0.02865 -0.02790 -0.02874 -0.00148 163 3PY -0.02466 0.00708 0.00347 0.01327 0.00033 164 3PZ -0.06962 -0.02556 0.04140 0.04029 0.00128 165 4XX -0.00102 0.00166 0.00027 -0.00089 0.00033 166 4YY 0.00234 -0.00115 -0.00011 -0.00071 -0.00001 167 4ZZ 0.00015 -0.00189 -0.00022 0.00145 -0.00001 168 4XY -0.00189 -0.00172 0.00110 0.00119 0.00010 169 4XZ 0.00061 -0.00060 -0.00050 0.00008 -0.00002 170 4YZ 0.00343 0.00027 -0.00176 -0.00116 -0.00021 171 21 C 1S -0.00426 -0.00077 0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 -0.00097 -0.00391 0.00020 173 2PX -0.01577 -0.00104 0.00454 0.00865 0.00021 174 2PY 0.00789 -0.00268 0.00141 -0.00227 -0.00035 175 2PZ 0.01036 -0.00060 -0.00640 0.00421 -0.00101 176 3S 0.00771 0.00509 -0.00323 -0.00671 0.00069 177 3PX -0.00049 0.00104 -0.00155 0.00251 -0.00030 178 3PY -0.00407 -0.00170 0.00207 0.00056 0.00023 179 3PZ -0.00685 -0.00525 0.00533 0.00992 -0.00113 180 4XX -0.00397 -0.00129 0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 -0.00301 -0.00210 -0.00004 183 4XY 0.00072 0.00172 -0.00061 -0.00133 -0.00015 184 4XZ 0.00050 -0.00014 0.00009 -0.00040 -0.00006 185 4YZ -0.00382 -0.00104 0.00135 0.00158 0.00024 186 22 H 1S -0.01833 -0.00437 0.01006 0.00827 0.00012 187 2S -0.02969 -0.00959 0.01785 0.01472 -0.00027 188 23 H 1S 0.02158 0.00373 -0.01273 -0.00671 -0.00017 189 2S 0.03435 0.00894 -0.02261 -0.01663 0.00052 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00073 0.00145 28 4XY 0.00013 -0.00035 0.00042 29 4XZ -0.00039 0.00006 0.00009 0.00069 30 4YZ -0.00011 -0.00004 0.00027 0.00008 0.00065 31 3 C 1S -0.00084 -0.00046 0.00044 0.00005 -0.00001 32 2S 0.00068 0.00014 -0.00070 0.00038 0.00004 33 2PX 0.00196 -0.00232 0.00076 0.00001 0.00160 34 2PY 0.00122 -0.00074 -0.00097 0.00024 0.00042 35 2PZ -0.00053 0.00066 0.00146 0.00002 0.00128 36 3S 0.00050 0.00055 -0.00203 -0.00018 -0.00050 37 3PX 0.00168 -0.00205 0.00098 -0.00004 0.00116 38 3PY -0.00039 0.00018 -0.00099 -0.00026 0.00008 39 3PZ -0.00021 0.00145 0.00105 -0.00010 0.00136 40 4XX -0.00016 -0.00017 -0.00001 -0.00018 -0.00007 41 4YY 0.00037 -0.00008 0.00015 -0.00005 -0.00004 42 4ZZ -0.00008 0.00018 -0.00005 0.00012 0.00014 43 4XY -0.00015 0.00005 -0.00013 0.00004 -0.00005 44 4XZ -0.00005 0.00012 -0.00004 0.00005 0.00000 45 4YZ 0.00004 -0.00014 -0.00005 0.00000 -0.00025 46 4 C 1S -0.00148 0.00048 0.00034 0.00008 0.00111 47 2S 0.00319 -0.00116 -0.00074 -0.00025 -0.00199 48 2PX -0.00054 0.00019 -0.00001 -0.00082 0.00033 49 2PY 0.00817 -0.00392 -0.00173 -0.00098 -0.00725 50 2PZ -0.00101 0.00006 0.00056 -0.00056 0.00108 51 3S 0.00541 -0.00338 -0.00077 -0.00033 -0.00250 52 3PX -0.00059 0.00022 -0.00018 -0.00058 0.00018 53 3PY 0.00566 -0.00313 -0.00046 -0.00110 -0.00318 54 3PZ 0.00002 -0.00023 0.00014 -0.00060 0.00055 55 4XX -0.00023 0.00006 0.00006 -0.00005 0.00021 56 4YY 0.00009 0.00022 -0.00008 0.00008 -0.00034 57 4ZZ -0.00009 -0.00005 0.00001 0.00003 0.00021 58 4XY 0.00003 -0.00017 -0.00002 0.00028 0.00007 59 4XZ -0.00003 0.00008 0.00002 0.00001 -0.00004 60 4YZ 0.00020 -0.00002 0.00012 -0.00009 0.00018 61 5 H 1S -0.00287 0.00116 0.00002 0.00707 0.00220 62 2S -0.00199 -0.00220 0.00147 0.00575 0.00328 63 6 H 1S -0.00242 0.00811 0.00105 -0.00402 0.00144 64 2S -0.00165 0.00534 0.00102 -0.00503 0.00280 65 7 H 1S -0.00155 0.00123 0.00018 -0.00082 0.00098 66 2S -0.00210 0.00239 0.00041 -0.00093 0.00075 67 8 H 1S -0.00100 -0.00013 0.00010 0.00069 0.00105 68 2S -0.00204 -0.00038 -0.00006 0.00099 0.00117 69 9 C 1S 0.00012 -0.00031 0.00016 0.00082 -0.00007 70 2S -0.00134 -0.00051 -0.00064 -0.00233 0.00042 71 2PX 0.00229 0.00005 0.00256 0.00541 -0.00117 72 2PY -0.00230 0.00012 0.00040 -0.00262 -0.00042 73 2PZ -0.00079 -0.00138 -0.00185 -0.00200 0.00099 74 3S -0.00364 -0.00023 -0.00142 -0.00285 -0.00038 75 3PX 0.00184 -0.00014 0.00135 0.00369 -0.00132 76 3PY 0.00001 -0.00089 0.00003 -0.00203 0.00012 77 3PZ -0.00113 -0.00026 -0.00168 -0.00204 0.00000 78 4XX 0.00003 0.00011 0.00002 0.00022 0.00008 79 4YY 0.00015 -0.00007 -0.00001 -0.00004 -0.00001 80 4ZZ -0.00003 0.00003 0.00004 -0.00003 -0.00010 81 4XY -0.00013 -0.00018 -0.00002 -0.00006 -0.00001 82 4XZ -0.00003 -0.00010 0.00009 -0.00003 0.00000 83 4YZ 0.00015 0.00011 0.00003 0.00023 -0.00001 84 10 H 1S -0.00130 0.00016 0.00041 -0.00177 -0.00041 85 2S -0.00061 0.00053 0.00025 -0.00071 -0.00067 86 11 C 1S -0.00011 0.00057 0.00027 0.00026 -0.00015 87 2S 0.00040 -0.00090 -0.00041 -0.00034 0.00011 88 2PX 0.00097 0.00319 0.00142 0.00302 -0.00055 89 2PY 0.00126 0.00002 -0.00056 0.00109 0.00046 90 2PZ -0.00060 -0.00255 -0.00099 -0.00228 0.00052 91 3S 0.00159 -0.00306 -0.00029 -0.00172 0.00054 92 3PX 0.00070 0.00203 0.00087 0.00155 -0.00013 93 3PY 0.00134 0.00063 0.00000 0.00055 0.00041 94 3PZ -0.00045 -0.00256 -0.00032 -0.00176 0.00045 95 4XX -0.00003 -0.00003 0.00001 -0.00002 0.00004 96 4YY 0.00000 -0.00004 -0.00001 -0.00003 0.00001 97 4ZZ 0.00000 0.00012 0.00007 0.00008 -0.00007 98 4XY 0.00013 -0.00001 0.00010 0.00023 -0.00004 99 4XZ -0.00001 0.00009 0.00005 -0.00002 0.00000 100 4YZ -0.00009 -0.00009 -0.00009 -0.00015 0.00003 101 12 H 1S -0.00023 0.00048 0.00024 0.00001 -0.00028 102 2S -0.00023 0.00102 0.00025 0.00013 -0.00010 103 13 H 1S 0.00086 -0.00008 0.00059 -0.00023 -0.00041 104 2S 0.00150 -0.00030 0.00078 -0.00062 -0.00057 105 14 H 1S 0.01671 -0.00993 0.00154 -0.00194 -0.00171 106 2S 0.01588 -0.00874 0.00135 -0.00309 -0.00105 107 15 C 1S -0.00185 0.00071 -0.00099 0.00063 -0.00075 108 2S 0.00439 -0.00116 0.00185 -0.00123 0.00145 109 2PX 0.00163 0.00388 -0.00106 0.00247 0.00232 110 2PY 0.00978 -0.00242 0.00569 -0.00138 0.00452 111 2PZ 0.00043 -0.00350 0.00146 -0.00178 -0.00111 112 3S 0.00673 -0.00420 0.00341 -0.00159 0.00236 113 3PX 0.00057 0.00209 0.00024 0.00231 0.00190 114 3PY 0.00498 -0.00247 0.00201 -0.00038 0.00139 115 3PZ -0.00061 -0.00267 0.00151 -0.00107 -0.00022 116 4XX -0.00015 0.00001 -0.00021 0.00001 -0.00008 117 4YY -0.00003 -0.00001 0.00031 0.00021 0.00023 118 4ZZ -0.00027 0.00015 -0.00018 0.00003 -0.00018 119 4XY -0.00013 0.00015 0.00009 0.00008 0.00029 120 4XZ -0.00009 -0.00001 -0.00005 0.00004 -0.00004 121 4YZ -0.00012 -0.00047 0.00023 0.00001 0.00003 122 16 H 1S -0.00257 0.00002 -0.00085 0.00030 -0.00058 123 2S -0.00387 -0.00050 -0.00037 0.00117 -0.00017 124 17 C 1S 0.00153 0.00017 -0.00334 -0.00415 -0.00299 125 2S -0.00338 -0.00118 0.00665 0.00766 0.00600 126 2PX -0.00153 0.00180 0.00345 0.00320 0.00806 127 2PY -0.01234 0.00099 -0.00259 0.00661 -0.00166 128 2PZ -0.00144 -0.01328 0.00806 0.00046 0.00179 129 3S -0.00596 0.00226 0.00402 0.00598 0.00437 130 3PX -0.00072 0.00471 -0.00042 0.00115 0.00323 131 3PY -0.00312 -0.00134 0.00006 0.00283 0.00034 132 3PZ -0.00082 -0.00632 0.00233 -0.00064 -0.00096 133 4XX -0.00024 0.00025 -0.00028 -0.00010 -0.00001 134 4YY 0.00096 -0.00037 0.00009 -0.00031 -0.00002 135 4ZZ -0.00047 0.00030 -0.00028 0.00010 -0.00044 136 4XY 0.00024 -0.00056 0.00027 -0.00010 0.00010 137 4XZ -0.00056 0.00018 0.00003 0.00045 -0.00005 138 4YZ 0.00029 -0.00043 0.00026 0.00003 0.00013 139 18 H 1S -0.00535 0.00632 -0.00349 0.00387 -0.00210 140 2S -0.00516 0.00695 -0.00520 0.00176 -0.00393 141 19 O 1S -0.00013 -0.00024 -0.00001 -0.00001 0.00001 142 2S 0.00025 0.00047 0.00007 -0.00013 0.00003 143 2PX -0.00074 -0.00252 -0.00087 -0.00149 0.00036 144 2PY -0.00051 0.00016 0.00024 -0.00050 0.00001 145 2PZ 0.00126 0.00186 0.00054 0.00179 -0.00037 146 3S 0.00029 0.00151 -0.00019 0.00050 -0.00001 147 3PX -0.00057 -0.00228 -0.00059 -0.00134 0.00031 148 3PY -0.00046 0.00020 0.00018 -0.00030 -0.00001 149 3PZ 0.00102 0.00155 0.00056 0.00155 -0.00033 150 4XX -0.00002 -0.00012 -0.00002 -0.00009 0.00000 151 4YY -0.00002 -0.00004 0.00003 -0.00004 0.00001 152 4ZZ -0.00001 0.00003 0.00002 0.00003 -0.00001 153 4XY -0.00005 -0.00008 -0.00001 -0.00007 0.00001 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00004 0.00001 -0.00002 -0.00002 156 20 O 1S 0.00017 0.00016 -0.00005 -0.00011 0.00000 157 2S -0.00051 -0.00055 0.00017 0.00025 -0.00013 158 2PX 0.00016 0.00088 -0.00094 0.00017 0.00009 159 2PY 0.00000 0.00001 -0.00031 -0.00046 -0.00005 160 2PZ 0.00057 0.00045 -0.00014 -0.00175 -0.00007 161 3S 0.00011 0.00027 0.00047 0.00071 0.00070 162 3PX -0.00019 0.00035 -0.00083 -0.00011 -0.00009 163 3PY -0.00005 -0.00008 -0.00030 -0.00019 -0.00017 164 3PZ 0.00055 0.00015 0.00014 -0.00076 -0.00036 165 4XX -0.00011 -0.00007 -0.00008 -0.00020 -0.00001 166 4YY 0.00002 -0.00005 0.00002 0.00001 -0.00004 167 4ZZ -0.00003 -0.00002 0.00004 0.00007 -0.00006 168 4XY 0.00001 -0.00005 0.00003 0.00002 0.00002 169 4XZ -0.00003 0.00000 0.00003 -0.00005 0.00000 170 4YZ 0.00004 0.00000 0.00003 0.00017 0.00002 171 21 C 1S 0.00013 0.00003 0.00003 0.00016 0.00007 172 2S -0.00018 0.00009 0.00003 -0.00059 -0.00011 173 2PX 0.00006 -0.00010 -0.00012 0.00040 0.00005 174 2PY 0.00002 0.00026 -0.00017 -0.00029 -0.00002 175 2PZ 0.00037 0.00014 0.00013 0.00018 -0.00016 176 3S -0.00020 -0.00002 -0.00016 -0.00112 -0.00013 177 3PX -0.00012 0.00010 -0.00009 0.00002 0.00009 178 3PY -0.00008 0.00009 -0.00006 -0.00014 0.00004 179 3PZ 0.00041 0.00050 0.00026 0.00024 -0.00028 180 4XX 0.00002 0.00004 0.00004 0.00007 -0.00002 181 4YY 0.00002 0.00002 -0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 -0.00001 0.00000 0.00001 183 4XY 0.00002 0.00010 0.00001 0.00004 -0.00001 184 4XZ 0.00002 0.00001 0.00002 0.00002 0.00000 185 4YZ -0.00002 -0.00009 0.00000 -0.00009 0.00001 186 22 H 1S 0.00009 0.00020 0.00012 0.00031 -0.00004 187 2S 0.00042 0.00041 0.00035 0.00087 -0.00012 188 23 H 1S -0.00012 -0.00023 0.00000 -0.00017 0.00002 189 2S -0.00042 -0.00084 -0.00028 -0.00005 0.00029 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.06133 0.32633 33 2PX 0.00315 -0.00483 0.35439 34 2PY 0.00191 0.00376 -0.02301 0.41152 35 2PZ 0.00214 0.00093 0.04002 0.00390 0.38400 36 3S -0.19780 0.29069 0.01223 -0.00351 -0.02807 37 3PX -0.00758 0.01604 0.19638 0.01982 -0.03218 38 3PY -0.00758 -0.00821 -0.00469 0.13001 -0.01757 39 3PZ 0.00298 -0.00461 -0.04853 -0.01429 0.17020 40 4XX -0.01132 -0.01296 -0.00889 0.00493 -0.00137 41 4YY -0.01838 0.00158 0.00429 -0.02196 -0.00251 42 4ZZ -0.01398 -0.00730 0.00780 0.01079 0.00469 43 4XY 0.00161 -0.00345 0.00761 0.00005 0.00415 44 4XZ -0.00249 0.00560 -0.00453 0.00528 -0.00116 45 4YZ -0.00081 0.00153 0.00335 -0.00228 0.01082 46 4 C 1S 0.01252 -0.02297 -0.02143 -0.02957 -0.05184 47 2S -0.02336 0.03914 0.04299 0.05551 0.10795 48 2PX 0.01708 -0.03374 0.00050 -0.02751 -0.08300 49 2PY 0.02351 -0.04871 -0.02059 -0.03162 -0.11046 50 2PZ 0.06431 -0.13739 -0.10107 -0.12213 -0.23446 51 3S 0.00258 0.02397 0.09361 0.11185 0.08680 52 3PX 0.00270 -0.01329 -0.00003 -0.01605 -0.03735 53 3PY 0.00572 -0.01149 -0.01358 0.00258 -0.05342 54 3PZ 0.01309 -0.04402 -0.04351 -0.05778 -0.11712 55 4XX 0.00197 -0.00450 -0.00736 -0.00167 -0.00375 56 4YY 0.00081 -0.00222 -0.00072 -0.00983 -0.00224 57 4ZZ -0.00456 0.00847 0.00573 0.00739 0.00103 58 4XY -0.00115 0.00204 -0.00143 -0.00103 0.00361 59 4XZ -0.00264 0.00524 -0.00785 0.00344 0.00571 60 4YZ -0.00410 0.00768 0.00393 -0.00340 0.00870 61 5 H 1S -0.00421 0.01109 0.01223 0.01110 0.01093 62 2S -0.00628 0.01443 0.02775 0.02016 0.01336 63 6 H 1S -0.00193 0.00809 -0.00893 0.00400 0.02443 64 2S -0.00256 0.00828 -0.01198 0.01246 0.03386 65 7 H 1S 0.00809 -0.01963 -0.02500 -0.00185 -0.02345 66 2S 0.01421 -0.02689 -0.08200 -0.01220 -0.02897 67 8 H 1S 0.00810 -0.02346 -0.00302 -0.00515 -0.02613 68 2S 0.01254 -0.02988 0.00775 -0.01033 -0.05902 69 9 C 1S -0.00096 0.00325 0.00345 0.00441 -0.00066 70 2S 0.00309 -0.00398 -0.00801 -0.00650 0.00422 71 2PX -0.00602 0.01970 0.00550 0.00668 -0.00167 72 2PY -0.00166 0.00257 0.02186 0.01611 -0.01218 73 2PZ 0.00542 -0.01608 -0.01141 -0.00646 0.00573 74 3S -0.00390 -0.01547 -0.01234 -0.04106 -0.01990 75 3PX -0.00525 0.01582 0.01447 0.00809 -0.01702 76 3PY 0.00344 -0.00096 0.00298 0.01500 0.01066 77 3PZ 0.00095 -0.01385 -0.02188 -0.00944 -0.00461 78 4XX -0.00015 0.00009 -0.00100 0.00028 0.00082 79 4YY 0.00008 -0.00002 0.00029 -0.00010 -0.00048 80 4ZZ -0.00011 0.00080 0.00016 0.00085 0.00000 81 4XY -0.00037 0.00017 0.00560 0.00230 -0.00325 82 4XZ -0.00016 0.00052 0.00162 0.00076 -0.00149 83 4YZ 0.00043 -0.00030 -0.00505 -0.00154 0.00330 84 10 H 1S -0.00217 0.00570 0.01887 0.00820 -0.01269 85 2S -0.00428 0.00822 0.02245 0.01240 -0.02171 86 11 C 1S -0.00195 0.00260 -0.00843 -0.00428 0.00245 87 2S 0.00085 -0.01172 0.01025 0.00287 -0.00673 88 2PX 0.00438 -0.00253 -0.10005 -0.03471 0.05651 89 2PY -0.00057 0.00518 -0.02519 -0.01766 0.00962 90 2PZ -0.00771 0.01090 0.08812 0.02311 -0.05947 91 3S 0.01939 -0.00898 0.03368 0.03755 0.01771 92 3PX -0.00116 0.00241 -0.06897 -0.02647 0.05827 93 3PY 0.00042 0.00592 -0.01876 0.00967 0.01998 94 3PZ 0.00289 0.00279 0.07191 0.01843 -0.02545 95 4XX -0.00166 0.00291 0.00639 0.00236 -0.00506 96 4YY -0.00015 -0.00072 -0.00200 -0.00233 0.00114 97 4ZZ 0.00005 -0.00093 -0.00300 -0.00031 0.00307 98 4XY -0.00065 0.00175 0.00232 -0.00081 -0.00135 99 4XZ 0.00087 -0.00215 -0.00444 -0.00155 0.00101 100 4YZ 0.00069 -0.00189 -0.00161 0.00050 0.00103 101 12 H 1S 0.00600 -0.01491 -0.02504 -0.00206 0.02148 102 2S 0.00674 -0.01323 -0.02735 -0.00706 0.02821 103 13 H 1S -0.05969 0.11295 0.02942 -0.26416 -0.02256 104 2S -0.01311 0.02596 0.00928 -0.24494 -0.02191 105 14 H 1S -0.00252 0.00795 0.01087 0.00924 -0.00291 106 2S -0.00361 0.01394 0.03432 0.02541 -0.00579 107 15 C 1S 0.01788 -0.03384 0.05515 -0.03904 0.04366 108 2S -0.03603 0.06176 -0.11749 0.07542 -0.08983 109 2PX -0.05991 0.12167 0.00710 0.13779 -0.21180 110 2PY 0.03619 -0.07531 0.13517 -0.05067 0.08012 111 2PZ -0.04303 0.08351 -0.24264 0.06404 -0.01520 112 3S 0.01166 0.01682 -0.04581 0.10480 -0.05020 113 3PX -0.00740 0.03363 0.07528 0.06142 -0.09002 114 3PY 0.00605 -0.00949 0.09233 0.00970 0.03206 115 3PZ 0.00475 0.00614 -0.09990 0.00562 0.03875 116 4XX -0.00160 0.00278 0.00836 0.00424 -0.00521 117 4YY 0.00118 -0.00344 0.00220 -0.01331 0.00247 118 4ZZ -0.00024 0.00008 -0.00220 0.00190 0.01017 119 4XY 0.00373 -0.00671 0.00235 0.00164 0.00838 120 4XZ -0.00330 0.00637 -0.00296 0.00724 0.00073 121 4YZ 0.00332 -0.00625 0.00857 0.00163 0.00097 122 16 H 1S 0.01338 -0.02791 0.03270 -0.00420 0.03215 123 2S 0.01887 -0.03229 0.07741 0.00145 0.06794 124 17 C 1S -0.00340 0.00823 -0.00832 0.01167 -0.00446 125 2S 0.00831 -0.01880 0.02655 -0.02675 0.01370 126 2PX 0.00083 -0.00174 -0.00638 -0.00245 0.02038 127 2PY -0.01224 0.03289 -0.03168 0.03373 -0.01506 128 2PZ 0.00587 -0.01502 0.02712 -0.00711 -0.00550 129 3S -0.00303 -0.01977 -0.05036 -0.09133 -0.01048 130 3PX -0.00672 0.00622 -0.04990 -0.00084 0.00962 131 3PY -0.00510 0.01885 0.02124 0.05080 -0.00768 132 3PZ -0.00511 -0.00130 -0.00968 0.00104 -0.02946 133 4XX 0.00018 -0.00040 -0.00314 -0.00096 0.00187 134 4YY -0.00096 0.00214 -0.00146 0.00421 -0.00324 135 4ZZ -0.00025 0.00080 0.00074 0.00076 -0.00147 136 4XY 0.00180 -0.00376 -0.00179 -0.00591 0.00819 137 4XZ -0.00009 0.00016 -0.00173 -0.00001 -0.00049 138 4YZ 0.00116 -0.00224 0.01077 -0.00219 -0.00079 139 18 H 1S -0.00753 0.01707 -0.03032 0.01510 -0.01498 140 2S -0.01234 0.02410 -0.06563 0.03043 -0.02985 141 19 O 1S -0.00006 0.00124 0.00403 0.00016 0.00063 142 2S 0.00144 -0.00357 -0.00921 -0.00011 0.00160 143 2PX -0.00871 0.01381 0.06017 0.01144 -0.01992 144 2PY -0.00185 0.00158 0.00860 -0.00100 -0.00434 145 2PZ 0.00815 -0.00917 -0.05233 -0.01311 0.02774 146 3S -0.00560 -0.00091 -0.01759 -0.00057 -0.01792 147 3PX -0.00393 0.01000 0.05168 0.01066 -0.01445 148 3PY -0.00167 0.00082 0.00514 -0.00137 -0.00722 149 3PZ 0.00724 -0.00760 -0.04913 -0.01409 0.03125 150 4XX 0.00024 -0.00022 0.00248 0.00102 -0.00083 151 4YY 0.00041 0.00028 0.00014 -0.00053 0.00077 152 4ZZ 0.00077 -0.00013 -0.00221 -0.00025 0.00242 153 4XY -0.00030 0.00069 0.00263 0.00048 -0.00036 154 4XZ 0.00009 -0.00043 -0.00078 -0.00004 0.00006 155 4YZ 0.00035 -0.00059 -0.00104 0.00015 0.00079 156 20 O 1S -0.00022 -0.00083 -0.00029 -0.00057 -0.00038 157 2S -0.00032 0.00189 0.00260 0.00159 -0.00241 158 2PX 0.00196 -0.01053 -0.00511 -0.00636 0.00385 159 2PY 0.00012 -0.00069 -0.00505 -0.00592 0.00207 160 2PZ -0.00038 0.00618 -0.01085 -0.00505 0.00366 161 3S 0.00417 0.00260 -0.00468 0.00354 0.01629 162 3PX 0.00087 -0.00951 -0.00800 -0.00668 0.00037 163 3PY -0.00084 -0.00063 -0.00068 -0.00534 -0.00212 164 3PZ -0.00100 0.00695 -0.00652 -0.00313 0.00013 165 4XX 0.00013 -0.00070 -0.00054 -0.00032 -0.00035 166 4YY -0.00035 0.00001 0.00039 0.00001 -0.00100 167 4ZZ -0.00059 0.00049 0.00161 0.00047 -0.00143 168 4XY 0.00006 0.00032 -0.00006 -0.00005 0.00023 169 4XZ -0.00001 0.00012 0.00024 0.00009 -0.00015 170 4YZ 0.00000 -0.00005 -0.00046 -0.00022 0.00048 171 21 C 1S 0.00031 0.00016 -0.00230 -0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 -0.00129 0.00106 174 2PY 0.00028 -0.00035 -0.00361 0.00069 -0.00187 175 2PZ -0.00089 0.00172 -0.00116 -0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 0.00313 -0.00049 177 3PX 0.00070 0.00067 -0.00054 0.00011 0.00161 178 3PY -0.00010 0.00080 0.00121 -0.00034 -0.00116 179 3PZ -0.00013 0.00145 -0.01062 -0.00169 0.00866 180 4XX 0.00047 -0.00028 -0.00260 -0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 -0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 0.00051 -0.00089 183 4XY 0.00036 -0.00075 -0.00234 -0.00068 0.00100 184 4XZ -0.00011 0.00015 0.00004 -0.00017 -0.00005 185 4YZ -0.00050 0.00078 0.00242 0.00047 -0.00097 186 22 H 1S 0.00142 -0.00087 -0.01076 -0.00153 0.00282 187 2S 0.00191 -0.00083 -0.02156 -0.00370 0.00565 188 23 H 1S -0.00145 0.00102 0.00985 0.00186 -0.00338 189 2S -0.00191 0.00050 0.01929 0.00326 -0.01360 36 37 38 39 40 36 3S 0.30061 37 3PX 0.02129 0.12488 38 3PY 0.00562 0.00623 0.05320 39 3PZ -0.02581 -0.05272 -0.01512 0.09658 40 4XX -0.01129 -0.00518 0.00167 0.00075 0.00149 41 4YY 0.00386 0.00114 -0.00652 -0.00037 -0.00052 42 4ZZ -0.00678 0.00449 0.00330 -0.00006 0.00007 43 4XY -0.00321 0.00319 -0.00011 0.00028 0.00000 44 4XZ 0.00351 -0.00169 0.00145 0.00063 -0.00001 45 4YZ 0.00060 0.00006 -0.00162 0.00357 -0.00014 46 4 C 1S -0.00157 -0.00447 -0.00707 -0.00574 0.00165 47 2S 0.01520 0.01064 0.01664 0.02430 -0.00383 48 2PX -0.03858 0.00011 -0.00298 -0.01549 0.00730 49 2PY -0.03623 -0.00743 -0.01299 -0.05086 0.00065 50 2PZ -0.11062 -0.03884 -0.01885 -0.09075 0.00545 51 3S 0.00025 0.04852 0.02853 -0.00065 -0.00365 52 3PX -0.01153 -0.00165 0.00036 -0.00754 0.00317 53 3PY -0.00988 -0.00132 -0.00476 -0.02379 0.00081 54 3PZ -0.02320 -0.01622 -0.00276 -0.04785 0.00129 55 4XX -0.00464 -0.00411 0.00008 0.00010 0.00055 56 4YY -0.00177 -0.00125 -0.00342 -0.00014 -0.00011 57 4ZZ 0.00860 0.00455 0.00229 -0.00148 -0.00043 58 4XY 0.00249 -0.00119 -0.00060 0.00105 -0.00026 59 4XZ 0.00331 -0.00505 0.00035 0.00512 0.00024 60 4YZ 0.00613 0.00155 -0.00276 0.00415 -0.00030 61 5 H 1S 0.01103 0.00909 -0.00455 0.00280 -0.00024 62 2S 0.01062 0.02204 -0.00341 -0.00197 -0.00114 63 6 H 1S -0.00361 -0.00076 -0.00943 0.02497 0.00137 64 2S 0.00097 -0.00618 -0.00177 0.02866 0.00250 65 7 H 1S -0.03206 -0.01669 0.00582 0.00221 0.00458 66 2S -0.04475 -0.04621 -0.00375 0.01693 0.00610 67 8 H 1S -0.01620 0.00408 0.00731 -0.02954 -0.00244 68 2S -0.01437 0.01446 0.00677 -0.04306 -0.00103 69 9 C 1S -0.00040 0.00317 -0.00096 -0.00133 -0.00050 70 2S -0.00631 -0.00581 -0.00158 0.00434 0.00121 71 2PX -0.01557 0.01645 -0.02124 -0.00018 -0.00642 72 2PY 0.00887 0.01834 0.00077 -0.01980 0.00218 73 2PZ 0.00404 -0.02242 0.01483 -0.00082 0.00550 74 3S -0.00130 -0.00671 -0.00008 -0.00728 0.00314 75 3PX -0.00105 0.01960 -0.01035 -0.00997 -0.00457 76 3PY 0.00791 -0.00145 0.00611 -0.00096 0.00247 77 3PZ 0.00824 -0.02258 0.01129 -0.00261 0.00448 78 4XX 0.00048 -0.00095 0.00073 0.00042 0.00002 79 4YY 0.00091 0.00000 0.00033 -0.00013 0.00001 80 4ZZ -0.00076 0.00059 -0.00107 -0.00013 -0.00011 81 4XY 0.00075 0.00378 0.00101 -0.00331 0.00023 82 4XZ -0.00094 0.00169 -0.00101 -0.00148 -0.00002 83 4YZ -0.00172 -0.00388 -0.00112 0.00305 -0.00021 84 10 H 1S 0.00326 0.01991 -0.00386 -0.01165 -0.00039 85 2S 0.00516 0.02251 -0.00370 -0.01651 -0.00119 86 11 C 1S 0.00479 0.00167 -0.00191 0.00396 -0.00149 87 2S 0.00188 -0.00231 0.00685 -0.00722 0.00264 88 2PX -0.00880 -0.06592 -0.01520 0.05403 -0.00496 89 2PY -0.00295 -0.01542 -0.00271 0.01961 -0.00346 90 2PZ 0.03433 0.06244 0.01958 -0.05025 0.00291 91 3S 0.00633 0.00809 0.01662 -0.00659 0.00472 92 3PX -0.01131 -0.04891 -0.01404 0.04815 -0.00307 93 3PY -0.00142 -0.01363 -0.00005 0.01789 -0.00193 94 3PZ 0.01276 0.04703 0.01040 -0.03220 0.00247 95 4XX 0.00712 0.00462 0.00312 -0.00457 -0.00044 96 4YY -0.00221 -0.00123 -0.00109 0.00142 0.00004 97 4ZZ -0.00431 -0.00194 -0.00251 0.00257 0.00018 98 4XY -0.00026 0.00166 -0.00187 -0.00108 -0.00038 99 4XZ -0.00174 -0.00304 -0.00075 0.00144 0.00023 100 4YZ 0.00001 -0.00253 0.00115 -0.00021 0.00043 101 12 H 1S -0.01940 -0.02450 -0.00643 0.01187 0.00237 102 2S -0.02510 -0.02492 -0.01125 0.01827 0.00128 103 13 H 1S 0.11235 0.00498 -0.08410 -0.00403 -0.00852 104 2S 0.03319 -0.01110 -0.07232 0.00219 -0.00500 105 14 H 1S 0.00542 0.01175 -0.00990 -0.00325 -0.00021 106 2S 0.01443 0.02816 -0.00402 -0.00904 -0.00090 107 15 C 1S -0.00917 0.01230 -0.00984 0.00436 -0.00196 108 2S 0.03347 -0.03508 0.02573 -0.01209 0.00317 109 2PX 0.13109 0.04976 0.05354 -0.09573 -0.01090 110 2PY -0.04997 0.06228 -0.00537 0.03267 -0.00515 111 2PZ 0.09084 -0.12909 0.02378 0.02874 0.00700 112 3S -0.02631 0.00785 0.01880 -0.00662 0.00431 113 3PX 0.02877 0.06574 0.01758 -0.05089 -0.00751 114 3PY -0.00108 0.05176 0.00218 -0.00022 -0.00330 115 3PZ 0.00199 -0.06094 -0.00260 0.03336 0.00592 116 4XX 0.00396 0.00568 0.00159 -0.00484 -0.00025 117 4YY -0.00287 -0.00025 -0.00408 0.00198 -0.00020 118 4ZZ -0.00161 -0.00269 -0.00056 0.00448 0.00012 119 4XY -0.00853 -0.00001 0.00027 0.00454 0.00005 120 4XZ 0.00402 -0.00054 0.00162 0.00042 0.00004 121 4YZ -0.00762 0.00548 0.00013 -0.00162 0.00034 122 16 H 1S -0.05772 0.01770 -0.01040 0.00730 0.00307 123 2S -0.05899 0.03768 -0.01145 0.01283 0.00157 124 17 C 1S 0.00597 -0.00436 0.00283 -0.00411 0.00055 125 2S -0.02039 0.01395 -0.01068 0.00853 -0.00122 126 2PX -0.03771 -0.00491 -0.00152 0.03958 -0.00654 127 2PY 0.02414 -0.01848 -0.00565 -0.02546 0.00245 128 2PZ -0.04546 0.03622 -0.01116 -0.01412 0.00489 129 3S -0.00893 -0.03723 -0.02368 0.01303 -0.00039 130 3PX -0.00721 -0.03355 0.00136 0.03090 -0.00408 131 3PY 0.01227 0.01961 0.00590 -0.01856 0.00039 132 3PZ -0.00387 0.00654 -0.00062 -0.02247 0.00387 133 4XX 0.00001 -0.00305 0.00037 0.00162 0.00008 134 4YY 0.00135 0.00079 0.00088 -0.00087 0.00005 135 4ZZ 0.00112 0.00046 -0.00001 -0.00208 -0.00004 136 4XY -0.00563 -0.00236 -0.00276 0.00457 0.00039 137 4XZ 0.00037 -0.00133 0.00020 -0.00042 -0.00001 138 4YZ -0.00433 0.00703 -0.00147 -0.00175 -0.00032 139 18 H 1S 0.04153 -0.02563 0.00658 -0.01358 0.00034 140 2S 0.04888 -0.04372 0.01572 -0.01524 0.00109 141 19 O 1S -0.00072 -0.00230 -0.00275 -0.00410 0.00035 142 2S 0.00713 0.00370 0.00818 0.00911 -0.00046 143 2PX 0.06013 0.03303 0.03524 -0.03604 -0.00293 144 2PY 0.03803 -0.01206 0.00552 -0.01762 -0.00031 145 2PZ -0.09379 -0.02383 -0.05510 0.04423 0.00201 146 3S 0.00113 0.00864 0.00730 0.00831 -0.00246 147 3PX 0.04691 0.02864 0.02789 -0.02876 -0.00148 148 3PY 0.02464 -0.00708 0.00345 -0.01326 -0.00033 149 3PZ -0.06965 -0.02554 -0.04138 0.04033 0.00128 150 4XX -0.00102 0.00166 -0.00027 -0.00089 0.00033 151 4YY 0.00234 -0.00115 0.00011 -0.00071 -0.00001 152 4ZZ 0.00016 -0.00189 0.00023 0.00145 -0.00001 153 4XY 0.00189 0.00172 0.00110 -0.00119 -0.00010 154 4XZ 0.00061 -0.00060 0.00050 0.00008 -0.00002 155 4YZ -0.00343 -0.00027 -0.00176 0.00116 0.00021 156 20 O 1S 0.00478 0.00034 0.00292 -0.00037 0.00005 157 2S -0.01174 0.00062 -0.00709 -0.00261 0.00009 158 2PX 0.01340 -0.00597 0.01719 0.00465 0.00284 159 2PY 0.01504 -0.01028 0.00351 0.00627 -0.00057 160 2PZ -0.00941 -0.00676 -0.01291 0.01134 -0.00300 161 3S -0.02205 -0.00578 -0.01075 0.01418 -0.00127 162 3PX 0.00990 -0.00764 0.01269 0.00164 0.00285 163 3PY 0.01203 -0.00555 0.00296 0.00118 -0.00037 164 3PZ -0.00810 -0.00206 -0.01200 0.00637 -0.00270 165 4XX -0.00027 -0.00061 0.00014 -0.00022 0.00027 166 4YY -0.00009 0.00059 -0.00005 -0.00109 0.00006 167 4ZZ 0.00112 0.00155 0.00034 -0.00116 -0.00011 168 4XY -0.00078 -0.00003 -0.00066 0.00012 -0.00012 169 4XZ -0.00042 0.00039 -0.00024 -0.00009 -0.00002 170 4YZ -0.00012 -0.00021 0.00012 0.00030 -0.00002 171 21 C 1S -0.00427 -0.00077 -0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 0.00096 -0.00391 0.00020 173 2PX -0.01577 -0.00104 -0.00453 0.00865 0.00021 174 2PY -0.00789 0.00267 0.00142 0.00227 0.00035 175 2PZ 0.01038 -0.00059 0.00641 0.00420 -0.00101 176 3S 0.00771 0.00509 0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 0.00155 0.00250 -0.00030 178 3PY 0.00407 0.00170 0.00207 -0.00056 -0.00023 179 3PZ -0.00685 -0.00524 -0.00533 0.00993 -0.00113 180 4XX -0.00398 -0.00129 -0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 -0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 0.00301 -0.00210 -0.00004 183 4XY -0.00072 -0.00172 -0.00061 0.00133 0.00015 184 4XZ 0.00050 -0.00014 -0.00009 -0.00040 -0.00006 185 4YZ 0.00382 0.00104 0.00135 -0.00158 -0.00024 186 22 H 1S -0.01834 -0.00436 -0.01006 0.00827 0.00012 187 2S -0.02970 -0.00959 -0.01784 0.01474 -0.00027 188 23 H 1S 0.02159 0.00373 0.01273 -0.00672 -0.00017 189 2S 0.03437 0.00893 0.02261 -0.01664 0.00052 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00073 0.00145 43 4XY -0.00013 0.00035 0.00042 44 4XZ -0.00039 0.00006 -0.00009 0.00069 45 4YZ 0.00011 0.00004 0.00027 -0.00008 0.00065 46 4 C 1S 0.00168 -0.00511 -0.00133 -0.00200 -0.00340 47 2S -0.00345 0.00884 0.00249 0.00367 0.00664 48 2PX 0.00095 -0.00570 0.00081 0.00911 -0.00319 49 2PY 0.00951 -0.00773 0.00065 -0.00272 0.00438 50 2PZ 0.00364 0.00069 -0.00406 -0.00358 -0.00854 51 3S -0.00684 0.01172 0.00382 0.00372 0.00655 52 3PX 0.00064 -0.00266 0.00044 0.00421 -0.00139 53 3PY 0.00362 -0.00391 -0.00012 -0.00107 0.00182 54 3PZ 0.00256 -0.00033 -0.00239 -0.00117 -0.00426 55 4XX -0.00029 0.00004 -0.00017 0.00027 -0.00039 56 4YY 0.00085 -0.00055 0.00004 -0.00019 0.00020 57 4ZZ -0.00039 0.00029 -0.00001 -0.00011 -0.00009 58 4XY 0.00004 0.00009 -0.00006 -0.00038 0.00013 59 4XZ -0.00016 -0.00052 -0.00012 0.00062 0.00011 60 4YZ 0.00031 -0.00033 0.00008 0.00002 0.00031 61 5 H 1S -0.00155 0.00123 -0.00019 -0.00082 -0.00098 62 2S -0.00211 0.00239 -0.00041 -0.00093 -0.00075 63 6 H 1S -0.00100 -0.00013 -0.00010 0.00069 -0.00104 64 2S -0.00204 -0.00038 0.00006 0.00099 -0.00117 65 7 H 1S -0.00287 0.00116 -0.00001 0.00707 -0.00220 66 2S -0.00199 -0.00220 -0.00146 0.00575 -0.00327 67 8 H 1S -0.00242 0.00811 -0.00106 -0.00401 -0.00143 68 2S -0.00166 0.00535 -0.00102 -0.00503 -0.00280 69 9 C 1S -0.00011 0.00057 -0.00027 0.00026 0.00015 70 2S 0.00040 -0.00090 0.00041 -0.00034 -0.00011 71 2PX 0.00097 0.00319 -0.00142 0.00302 0.00055 72 2PY -0.00126 -0.00002 -0.00056 -0.00109 0.00046 73 2PZ -0.00060 -0.00255 0.00099 -0.00228 -0.00052 74 3S 0.00159 -0.00306 0.00029 -0.00172 -0.00055 75 3PX 0.00070 0.00203 -0.00087 0.00155 0.00013 76 3PY -0.00134 -0.00063 0.00000 -0.00055 0.00041 77 3PZ -0.00045 -0.00256 0.00032 -0.00176 -0.00046 78 4XX -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 79 4YY 0.00000 -0.00004 0.00001 -0.00003 -0.00001 80 4ZZ 0.00000 0.00012 -0.00007 0.00008 0.00007 81 4XY -0.00013 0.00002 0.00010 -0.00023 -0.00004 82 4XZ -0.00001 0.00009 -0.00005 -0.00002 0.00000 83 4YZ 0.00009 0.00009 -0.00009 0.00015 0.00003 84 10 H 1S -0.00023 0.00048 -0.00024 0.00001 0.00028 85 2S -0.00023 0.00102 -0.00025 0.00013 0.00010 86 11 C 1S 0.00012 -0.00031 -0.00016 0.00082 0.00007 87 2S -0.00134 -0.00051 0.00064 -0.00233 -0.00042 88 2PX 0.00229 0.00005 -0.00255 0.00541 0.00117 89 2PY 0.00230 -0.00012 0.00041 0.00262 -0.00042 90 2PZ -0.00079 -0.00138 0.00184 -0.00200 -0.00099 91 3S -0.00364 -0.00023 0.00142 -0.00285 0.00038 92 3PX 0.00184 -0.00015 -0.00135 0.00369 0.00132 93 3PY -0.00001 0.00089 0.00003 0.00203 0.00012 94 3PZ -0.00113 -0.00026 0.00168 -0.00204 0.00000 95 4XX 0.00003 0.00011 -0.00002 0.00022 -0.00008 96 4YY 0.00015 -0.00007 0.00001 -0.00004 0.00001 97 4ZZ -0.00003 0.00003 -0.00004 -0.00003 0.00010 98 4XY 0.00013 0.00018 -0.00002 0.00006 -0.00001 99 4XZ -0.00003 -0.00010 -0.00009 -0.00003 0.00000 100 4YZ -0.00015 -0.00011 0.00003 -0.00023 -0.00001 101 12 H 1S -0.00130 0.00016 -0.00041 -0.00177 0.00041 102 2S -0.00061 0.00053 -0.00025 -0.00071 0.00067 103 13 H 1S 0.01671 -0.00993 -0.00155 -0.00194 0.00169 104 2S 0.01588 -0.00874 -0.00135 -0.00309 0.00103 105 14 H 1S 0.00086 -0.00008 -0.00059 -0.00022 0.00041 106 2S 0.00150 -0.00030 -0.00078 -0.00062 0.00057 107 15 C 1S 0.00153 0.00016 0.00334 -0.00415 0.00299 108 2S -0.00338 -0.00117 -0.00665 0.00766 -0.00599 109 2PX -0.00154 0.00181 -0.00345 0.00321 -0.00806 110 2PY 0.01234 -0.00100 -0.00260 -0.00661 -0.00167 111 2PZ -0.00145 -0.01328 -0.00806 0.00047 -0.00180 112 3S -0.00597 0.00227 -0.00401 0.00598 -0.00436 113 3PX -0.00072 0.00471 0.00042 0.00115 -0.00322 114 3PY 0.00312 0.00133 0.00006 -0.00283 0.00034 115 3PZ -0.00082 -0.00632 -0.00233 -0.00064 0.00096 116 4XX -0.00024 0.00025 0.00028 -0.00010 0.00001 117 4YY 0.00096 -0.00037 -0.00009 -0.00031 0.00002 118 4ZZ -0.00047 0.00030 0.00028 0.00010 0.00044 119 4XY -0.00024 0.00056 0.00027 0.00010 0.00010 120 4XZ -0.00056 0.00018 -0.00003 0.00045 0.00005 121 4YZ -0.00029 0.00043 0.00026 -0.00003 0.00013 122 16 H 1S -0.00534 0.00632 0.00350 0.00387 0.00211 123 2S -0.00515 0.00695 0.00520 0.00176 0.00394 124 17 C 1S -0.00184 0.00071 0.00099 0.00063 0.00075 125 2S 0.00439 -0.00116 -0.00185 -0.00122 -0.00145 126 2PX 0.00163 0.00388 0.00106 0.00247 -0.00232 127 2PY -0.00978 0.00241 0.00569 0.00137 0.00453 128 2PZ 0.00044 -0.00350 -0.00147 -0.00178 0.00111 129 3S 0.00672 -0.00419 -0.00341 -0.00159 -0.00237 130 3PX 0.00057 0.00209 -0.00024 0.00231 -0.00190 131 3PY -0.00498 0.00246 0.00201 0.00038 0.00139 132 3PZ -0.00061 -0.00267 -0.00151 -0.00107 0.00022 133 4XX -0.00015 0.00001 0.00021 0.00001 0.00008 134 4YY -0.00003 -0.00001 -0.00031 0.00021 -0.00023 135 4ZZ -0.00027 0.00015 0.00018 0.00003 0.00018 136 4XY 0.00013 -0.00015 0.00009 -0.00008 0.00029 137 4XZ -0.00009 -0.00001 0.00005 0.00004 0.00004 138 4YZ 0.00012 0.00047 0.00023 -0.00001 0.00003 139 18 H 1S -0.00257 0.00002 0.00085 0.00030 0.00058 140 2S -0.00387 -0.00050 0.00037 0.00117 0.00017 141 19 O 1S 0.00017 0.00016 0.00005 -0.00011 0.00000 142 2S -0.00051 -0.00055 -0.00017 0.00025 0.00013 143 2PX 0.00016 0.00087 0.00094 0.00017 -0.00009 144 2PY 0.00000 0.00000 -0.00031 0.00046 -0.00005 145 2PZ 0.00057 0.00045 0.00014 -0.00175 0.00007 146 3S 0.00010 0.00027 -0.00047 0.00070 -0.00070 147 3PX -0.00020 0.00035 0.00083 -0.00011 0.00009 148 3PY 0.00005 0.00008 -0.00030 0.00019 -0.00017 149 3PZ 0.00055 0.00015 -0.00014 -0.00076 0.00036 150 4XX -0.00011 -0.00007 0.00008 -0.00020 0.00001 151 4YY 0.00002 -0.00005 -0.00002 0.00001 0.00004 152 4ZZ -0.00003 -0.00002 -0.00004 0.00007 0.00006 153 4XY -0.00001 0.00005 0.00003 -0.00002 0.00002 154 4XZ -0.00003 0.00000 -0.00003 -0.00005 0.00000 155 4YZ -0.00004 0.00000 0.00003 -0.00017 0.00002 156 20 O 1S -0.00013 -0.00024 0.00001 -0.00001 -0.00001 157 2S 0.00025 0.00047 -0.00007 -0.00013 -0.00003 158 2PX -0.00074 -0.00252 0.00087 -0.00149 -0.00036 159 2PY 0.00051 -0.00016 0.00024 0.00050 0.00001 160 2PZ 0.00126 0.00186 -0.00054 0.00179 0.00037 161 3S 0.00029 0.00151 0.00019 0.00050 0.00001 162 3PX -0.00057 -0.00228 0.00059 -0.00134 -0.00031 163 3PY 0.00046 -0.00020 0.00018 0.00030 -0.00001 164 3PZ 0.00102 0.00155 -0.00056 0.00155 0.00033 165 4XX -0.00002 -0.00012 0.00002 -0.00009 0.00000 166 4YY -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 167 4ZZ -0.00001 0.00003 -0.00002 0.00003 0.00001 168 4XY 0.00005 0.00008 -0.00001 0.00007 0.00001 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 -0.00004 0.00001 0.00002 -0.00002 171 21 C 1S 0.00013 0.00003 -0.00003 0.00016 -0.00007 172 2S -0.00018 0.00009 -0.00003 -0.00059 0.00011 173 2PX 0.00006 -0.00010 0.00012 0.00040 -0.00005 174 2PY -0.00002 -0.00026 -0.00017 0.00029 -0.00002 175 2PZ 0.00037 0.00014 -0.00013 0.00018 0.00016 176 3S -0.00020 -0.00002 0.00016 -0.00113 0.00013 177 3PX -0.00012 0.00010 0.00009 0.00002 -0.00009 178 3PY 0.00008 -0.00009 -0.00006 0.00014 0.00004 179 3PZ 0.00041 0.00051 -0.00026 0.00024 0.00028 180 4XX 0.00002 0.00004 -0.00004 0.00007 0.00002 181 4YY 0.00002 0.00002 0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 0.00001 0.00000 -0.00001 183 4XY -0.00002 -0.00010 0.00001 -0.00004 -0.00001 184 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00000 185 4YZ 0.00002 0.00009 0.00000 0.00009 0.00001 186 22 H 1S 0.00009 0.00020 -0.00012 0.00031 0.00004 187 2S 0.00042 0.00041 -0.00035 0.00087 0.00012 188 23 H 1S -0.00012 -0.00023 0.00000 -0.00017 -0.00002 189 2S -0.00043 -0.00084 0.00028 -0.00005 -0.00029 46 47 48 49 50 46 4 C 1S 2.05092 47 2S -0.05341 0.30682 48 2PX -0.00090 0.00094 0.41187 49 2PY 0.00199 -0.00122 -0.00499 0.38124 50 2PZ -0.00339 0.00249 -0.00313 -0.00574 0.38896 51 3S -0.18587 0.27976 -0.00647 0.00793 -0.02479 52 3PX -0.00226 0.00385 0.18595 -0.00355 0.00071 53 3PY -0.00044 -0.00253 0.00076 0.17352 -0.00966 54 3PZ -0.00163 0.00937 0.00744 -0.00607 0.17988 55 4XX -0.01787 0.00019 0.01073 -0.01029 0.01115 56 4YY -0.01551 -0.00514 0.00055 0.01508 -0.00104 57 4ZZ -0.01630 -0.00351 -0.01053 -0.00820 -0.00579 58 4XY 0.00055 -0.00106 -0.01581 0.00029 0.00039 59 4XZ 0.00050 -0.00110 0.01494 -0.00053 -0.01187 60 4YZ 0.00140 -0.00268 -0.00003 0.00068 -0.01285 61 5 H 1S 0.00761 -0.01999 -0.02271 -0.02939 -0.00277 62 2S 0.00792 -0.01755 -0.04405 -0.05181 -0.00222 63 6 H 1S 0.00840 -0.02009 0.01885 -0.02735 -0.01613 64 2S 0.01010 -0.02085 0.03502 -0.05263 -0.02227 65 7 H 1S -0.05307 0.10305 0.24409 -0.09278 0.06748 66 2S -0.00470 0.02007 0.21327 -0.07578 0.05573 67 8 H 1S -0.05287 0.10196 -0.18019 -0.08044 0.17924 68 2S -0.00700 0.02105 -0.16489 -0.06621 0.15938 69 9 C 1S -0.00135 0.00331 0.00010 0.00131 -0.00447 70 2S 0.00251 -0.00446 -0.00034 -0.00181 0.00621 71 2PX -0.00749 0.01644 -0.00553 0.00835 -0.02316 72 2PY 0.00026 -0.00226 0.00294 -0.00296 -0.00041 73 2PZ 0.00676 -0.01384 0.00339 -0.00670 0.01780 74 3S 0.00525 -0.02179 -0.00052 -0.00379 0.04389 75 3PX -0.00501 0.00781 -0.01195 0.01243 -0.01016 76 3PY 0.00098 0.00160 0.00918 -0.00419 -0.00922 77 3PZ 0.00473 -0.01516 0.00204 -0.00047 0.02306 78 4XX 0.00003 0.00002 -0.00010 -0.00020 -0.00037 79 4YY -0.00008 0.00002 -0.00039 0.00053 0.00052 80 4ZZ -0.00049 0.00104 0.00049 0.00051 -0.00123 81 4XY 0.00020 -0.00069 -0.00069 0.00008 0.00080 82 4XZ 0.00000 -0.00019 -0.00064 0.00001 0.00047 83 4YZ -0.00011 0.00086 0.00045 -0.00028 -0.00108 84 10 H 1S -0.00132 0.00099 -0.00111 0.00171 -0.00124 85 2S -0.00232 0.00125 -0.00626 0.00757 -0.00091 86 11 C 1S -0.00160 0.00237 0.00275 0.00037 -0.00219 87 2S 0.00232 -0.00724 -0.00839 0.00113 0.01167 88 2PX -0.00601 0.01600 0.01449 0.00147 -0.01969 89 2PY -0.00138 0.00410 0.00285 0.00184 -0.00129 90 2PZ 0.00522 -0.01807 -0.01390 0.00170 0.01865 91 3S 0.00606 -0.00124 -0.00167 -0.00813 -0.01871 92 3PX -0.00470 0.01725 0.02393 0.00041 -0.03174 93 3PY -0.00098 0.01047 0.00749 -0.00132 -0.02065 94 3PZ 0.00664 -0.00698 -0.00780 -0.00013 0.00120 95 4XX -0.00063 0.00056 0.00092 0.00003 -0.00036 96 4YY 0.00003 -0.00028 -0.00017 0.00039 0.00086 97 4ZZ -0.00062 0.00051 0.00050 0.00048 -0.00154 98 4XY -0.00037 0.00055 -0.00007 0.00037 -0.00068 99 4XZ 0.00066 -0.00101 -0.00114 0.00007 0.00209 100 4YZ 0.00023 -0.00046 0.00049 -0.00025 0.00104 101 12 H 1S 0.00045 0.00109 0.00161 -0.00109 -0.00103 102 2S 0.00048 0.00573 0.00506 0.00098 -0.00802 103 13 H 1S 0.01166 -0.02374 0.00669 0.03134 0.03239 104 2S 0.01409 -0.02636 0.01508 0.05918 0.06667 105 14 H 1S -0.00717 0.01458 -0.00152 0.03618 -0.00436 106 2S -0.00907 0.01876 -0.00486 0.06044 -0.01996 107 15 C 1S -0.00300 0.00649 -0.00839 -0.00131 -0.01208 108 2S 0.00562 -0.01505 0.02187 0.00320 0.03132 109 2PX 0.00514 -0.01443 -0.00068 0.00230 0.04903 110 2PY -0.00155 0.00591 -0.01086 0.00421 -0.00702 111 2PZ 0.01145 -0.02805 0.03290 0.00690 0.02308 112 3S 0.00522 -0.00898 0.02769 -0.00916 0.00219 113 3PX 0.00086 0.00033 -0.00835 -0.00778 0.01028 114 3PY -0.00403 0.00849 -0.02936 0.00646 -0.03196 115 3PZ 0.00805 -0.01522 0.02850 0.00236 -0.00729 116 4XX -0.00046 0.00036 -0.00027 -0.00009 -0.00133 117 4YY 0.00081 -0.00158 0.00138 0.00124 0.00397 118 4ZZ -0.00156 0.00302 -0.00377 -0.00210 -0.00733 119 4XY -0.00079 0.00173 -0.00102 -0.00250 -0.00402 120 4XZ -0.00073 0.00157 -0.00129 -0.00116 -0.00607 121 4YZ -0.00027 0.00069 -0.00015 0.00024 -0.00075 122 16 H 1S -0.00710 0.01561 -0.01137 -0.01107 -0.03375 123 2S -0.00909 0.02150 -0.02682 -0.01595 -0.06649 124 17 C 1S -0.00267 0.00479 -0.00207 0.00389 -0.00787 125 2S 0.00503 -0.00883 0.00444 -0.00856 0.01255 126 2PX 0.00128 0.00214 -0.00673 -0.02849 -0.01132 127 2PY -0.00375 0.00680 -0.00763 -0.01161 -0.02366 128 2PZ 0.00577 -0.01508 0.00880 -0.00379 0.02038 129 3S 0.01091 -0.02105 0.01313 -0.01904 0.07873 130 3PX 0.00010 0.00217 -0.00579 -0.01995 0.00222 131 3PY -0.00349 0.00597 -0.01726 -0.00708 -0.02448 132 3PZ 0.00343 -0.00990 0.00098 0.00332 0.03398 133 4XX 0.00000 0.00002 0.00032 -0.00082 -0.00066 134 4YY -0.00020 0.00036 0.00065 0.00190 0.00059 135 4ZZ -0.00037 0.00057 -0.00085 -0.00047 -0.00074 136 4XY -0.00004 0.00040 0.00037 0.00034 -0.00159 137 4XZ 0.00009 -0.00017 -0.00006 -0.00073 0.00000 138 4YZ -0.00021 0.00066 -0.00122 -0.00083 -0.00020 139 18 H 1S -0.00090 0.00147 0.00009 0.00103 -0.00298 140 2S -0.00047 -0.00005 0.00382 0.00097 0.00410 141 19 O 1S -0.00055 0.00098 0.00447 -0.00124 -0.00164 142 2S 0.00228 -0.00251 -0.00960 0.00339 0.00098 143 2PX -0.00379 0.01215 0.01821 -0.00614 -0.00592 144 2PY -0.00114 -0.00118 0.00505 -0.00451 0.00074 145 2PZ 0.00311 -0.00875 -0.02211 0.00844 -0.00282 146 3S -0.00117 -0.00487 -0.02701 0.00435 0.01800 147 3PX -0.00096 0.00698 0.01208 -0.00447 -0.00653 148 3PY -0.00086 -0.00248 -0.00199 -0.00334 0.00534 149 3PZ 0.00115 -0.00345 -0.01266 0.00584 -0.00685 150 4XX 0.00046 -0.00072 -0.00018 0.00039 0.00000 151 4YY 0.00040 -0.00042 -0.00023 -0.00003 -0.00064 152 4ZZ 0.00021 0.00056 0.00142 -0.00010 -0.00159 153 4XY -0.00008 0.00060 0.00078 -0.00045 -0.00066 154 4XZ 0.00030 -0.00048 -0.00179 0.00033 0.00045 155 4YZ 0.00031 -0.00067 -0.00146 0.00046 -0.00005 156 20 O 1S 0.00035 -0.00090 -0.00001 -0.00021 0.00074 157 2S -0.00036 0.00121 0.00059 0.00148 -0.00001 158 2PX 0.00404 -0.00893 0.00208 0.00086 0.00992 159 2PY -0.00108 0.00204 0.00350 0.00314 -0.00004 160 2PZ -0.00486 0.01105 0.00420 0.00132 -0.00776 161 3S -0.00303 0.00783 -0.00134 -0.00366 -0.01229 162 3PX 0.00391 -0.00955 0.00212 0.00074 0.01197 163 3PY -0.00036 0.00119 0.00403 0.00359 0.00176 164 3PZ -0.00479 0.00936 0.00351 0.00253 -0.00679 165 4XX 0.00039 -0.00038 0.00086 0.00007 0.00102 166 4YY 0.00020 -0.00039 -0.00015 0.00010 0.00069 167 4ZZ 0.00013 0.00007 -0.00014 0.00042 -0.00005 168 4XY -0.00012 0.00032 -0.00017 0.00007 -0.00049 169 4XZ -0.00004 0.00003 -0.00017 0.00007 -0.00004 170 4YZ 0.00012 -0.00006 0.00007 -0.00019 -0.00002 171 21 C 1S -0.00065 0.00137 0.00330 -0.00005 0.00042 172 2S 0.00156 -0.00373 -0.00908 -0.00032 -0.00083 173 2PX -0.00190 0.00417 0.00788 0.00096 0.00238 174 2PY 0.00001 0.00041 0.00185 0.00005 0.00246 175 2PZ 0.00281 -0.00423 -0.01836 0.00432 -0.00496 176 3S 0.00356 -0.00479 -0.01120 0.00019 -0.00241 177 3PX 0.00052 -0.00167 -0.00735 -0.00476 0.00093 178 3PY 0.00086 -0.00110 -0.00496 0.00071 0.00067 179 3PZ 0.00190 -0.00207 -0.01921 0.00414 -0.00710 180 4XX -0.00032 0.00025 0.00064 0.00036 0.00001 181 4YY -0.00006 0.00027 0.00022 0.00026 -0.00012 182 4ZZ 0.00026 -0.00041 -0.00038 -0.00035 -0.00005 183 4XY 0.00015 -0.00060 -0.00009 0.00014 0.00029 184 4XZ 0.00001 -0.00004 -0.00050 0.00006 0.00002 185 4YZ -0.00031 0.00062 0.00027 -0.00019 -0.00046 186 22 H 1S -0.00148 0.00243 0.00374 0.00103 0.00045 187 2S -0.00291 0.00564 0.00936 0.00522 -0.00186 188 23 H 1S 0.00270 -0.00473 -0.00806 -0.00102 -0.00060 189 2S -0.00010 -0.00131 0.01067 -0.00202 0.00672 51 52 53 54 55 51 3S 0.30211 52 3PX -0.00137 0.08585 53 3PY 0.00729 -0.00186 0.08587 54 3PZ -0.00700 0.00655 -0.00765 0.09074 55 4XX -0.00035 0.00492 -0.00456 0.00529 0.00114 56 4YY -0.00514 0.00019 0.00601 -0.00086 -0.00033 57 4ZZ -0.00015 -0.00477 -0.00319 -0.00238 -0.00017 58 4XY -0.00117 -0.00724 -0.00005 -0.00023 -0.00040 59 4XZ -0.00235 0.00665 0.00025 -0.00508 0.00023 60 4YZ -0.00250 -0.00017 0.00091 -0.00612 -0.00042 61 5 H 1S -0.01940 -0.01472 -0.01812 -0.00844 -0.00095 62 2S -0.00380 -0.02327 -0.02465 -0.00581 -0.00070 63 6 H 1S -0.03336 0.00937 -0.01272 -0.01225 0.00039 64 2S -0.03229 0.01824 -0.02122 -0.01141 0.00189 65 7 H 1S 0.08095 0.11189 -0.04137 0.03912 0.01150 66 2S -0.00681 0.09433 -0.02997 0.02564 0.01044 67 8 H 1S 0.09108 -0.07905 -0.04179 0.08298 0.00242 68 2S 0.01901 -0.07319 -0.03399 0.07124 0.00130 69 9 C 1S 0.00485 -0.00199 -0.00085 -0.00127 -0.00017 70 2S -0.00903 0.00102 0.00100 0.00195 0.00043 71 2PX 0.04192 -0.01623 0.00750 -0.01812 -0.00142 72 2PY 0.00883 0.00246 -0.00146 -0.00012 -0.00011 73 2PZ -0.03612 0.00601 -0.01047 0.01474 0.00136 74 3S -0.04200 0.00318 -0.00213 0.02033 0.00139 75 3PX 0.02839 -0.01262 0.00968 -0.00941 -0.00147 76 3PY 0.00534 0.00702 -0.00077 -0.00151 0.00037 77 3PZ -0.03137 0.00618 -0.00394 0.01530 0.00129 78 4XX -0.00109 -0.00048 -0.00025 -0.00021 0.00000 79 4YY 0.00032 0.00016 0.00050 0.00046 0.00000 80 4ZZ 0.00204 0.00013 0.00008 -0.00077 -0.00004 81 4XY 0.00000 -0.00060 0.00040 0.00015 -0.00007 82 4XZ 0.00124 -0.00079 0.00020 -0.00018 -0.00003 83 4YZ -0.00020 -0.00027 -0.00075 -0.00029 0.00007 84 10 H 1S 0.01424 0.00070 0.00473 -0.00305 -0.00050 85 2S 0.01824 -0.00230 0.00674 -0.00338 -0.00091 86 11 C 1S 0.00255 0.00446 0.00152 -0.00310 -0.00041 87 2S -0.00748 -0.00430 0.00070 0.00599 0.00046 88 2PX 0.01136 0.01166 -0.00823 -0.00174 0.00106 89 2PY -0.00173 0.00524 0.00236 0.00097 -0.00006 90 2PZ -0.00088 0.00414 0.00978 0.00680 -0.00135 91 3S 0.00821 -0.00074 -0.00021 -0.00600 0.00009 92 3PX 0.00614 0.01151 -0.00631 -0.01037 0.00075 93 3PY 0.01294 0.00524 -0.00021 -0.00826 -0.00012 94 3PZ 0.00619 -0.00039 0.00482 -0.00125 -0.00115 95 4XX 0.00264 0.00163 -0.00103 0.00221 -0.00015 96 4YY -0.00173 -0.00055 0.00030 -0.00003 0.00004 97 4ZZ 0.00032 -0.00056 0.00096 -0.00250 0.00005 98 4XY 0.00252 -0.00074 0.00040 -0.00077 -0.00009 99 4XZ -0.00127 -0.00019 0.00011 0.00054 0.00012 100 4YZ -0.00140 0.00029 -0.00086 0.00120 0.00013 101 12 H 1S -0.00629 -0.00653 -0.00366 -0.00270 0.00098 102 2S -0.00090 -0.00371 -0.00288 -0.00756 0.00068 103 13 H 1S -0.06427 0.00614 0.00754 0.02545 -0.00156 104 2S -0.06879 0.00962 0.01770 0.03802 -0.00043 105 14 H 1S 0.04598 -0.00397 0.03698 -0.00020 -0.00081 106 2S 0.05206 -0.00611 0.04914 -0.00660 -0.00228 107 15 C 1S 0.00759 -0.00454 -0.00411 -0.00802 -0.00114 108 2S -0.01648 0.00903 0.00872 0.01863 0.00235 109 2PX 0.00176 -0.00129 0.00736 0.04075 -0.00086 110 2PY -0.01094 -0.00743 0.00451 0.00838 -0.00219 111 2PZ -0.07811 0.01497 0.02097 0.02261 0.00526 112 3S 0.01675 0.00630 0.01091 -0.00610 0.00156 113 3PX 0.02533 -0.00640 -0.00283 0.00784 -0.00186 114 3PY 0.02143 -0.01540 0.00708 -0.01123 -0.00296 115 3PZ -0.03851 0.01190 0.00932 -0.00484 0.00260 116 4XX 0.00276 -0.00006 0.00008 -0.00042 -0.00019 117 4YY -0.00435 0.00070 -0.00008 0.00203 0.00007 118 4ZZ 0.00350 -0.00170 -0.00119 -0.00434 -0.00013 119 4XY 0.00172 -0.00039 -0.00210 -0.00271 -0.00006 120 4XZ 0.00278 -0.00059 -0.00026 -0.00304 -0.00013 121 4YZ 0.00357 -0.00017 -0.00024 -0.00128 -0.00012 122 16 H 1S 0.04177 -0.00463 -0.01305 -0.02990 -0.00119 123 2S 0.05148 -0.01221 -0.01571 -0.04622 -0.00276 124 17 C 1S 0.01324 -0.00106 0.00348 -0.00485 -0.00029 125 2S -0.02297 0.00172 -0.00737 0.00736 0.00034 126 2PX -0.02357 -0.00051 -0.02761 -0.00614 -0.00037 127 2PY 0.03019 -0.00183 -0.00891 -0.02432 0.00022 128 2PZ -0.00945 0.00167 0.00193 0.00454 0.00077 129 3S -0.06111 0.00821 -0.01689 0.04099 0.00343 130 3PX -0.01895 -0.00075 -0.01749 0.00211 0.00067 131 3PY 0.02946 -0.00912 -0.00055 -0.01698 -0.00109 132 3PZ -0.00436 -0.00002 0.00540 0.01558 0.00115 133 4XX -0.00151 0.00052 -0.00108 -0.00033 0.00006 134 4YY 0.00205 -0.00004 0.00223 0.00057 0.00000 135 4ZZ 0.00193 -0.00043 -0.00055 -0.00068 -0.00005 136 4XY -0.00050 0.00021 0.00015 -0.00145 0.00006 137 4XZ -0.00079 0.00014 -0.00102 -0.00003 0.00003 138 4YZ 0.00335 -0.00073 -0.00067 -0.00060 -0.00020 139 18 H 1S 0.00354 0.00130 -0.00023 -0.00070 0.00044 140 2S -0.00168 0.00383 -0.00067 0.00421 0.00114 141 19 O 1S 0.00837 0.00231 -0.00264 0.00095 0.00014 142 2S -0.01855 -0.00415 0.00503 -0.00118 -0.00029 143 2PX 0.01250 0.01347 -0.01904 0.02775 -0.00092 144 2PY 0.03111 0.01809 -0.00892 0.01362 0.00024 145 2PZ -0.02063 -0.03045 0.03005 -0.04820 0.00025 146 3S -0.02748 -0.01420 0.00733 0.00314 -0.00059 147 3PX 0.00875 0.01047 -0.01349 0.01960 -0.00078 148 3PY 0.01881 0.00958 -0.00610 0.01098 0.00013 149 3PZ -0.01344 -0.01985 0.02004 -0.03601 0.00032 150 4XX -0.00045 -0.00034 0.00079 -0.00089 -0.00003 151 4YY 0.00149 0.00081 -0.00051 0.00054 -0.00002 152 4ZZ -0.00030 0.00048 -0.00047 -0.00017 0.00005 153 4XY 0.00034 0.00029 -0.00084 0.00070 -0.00005 154 4XZ -0.00070 -0.00073 -0.00010 0.00054 -0.00003 155 4YZ -0.00142 -0.00148 0.00138 -0.00194 0.00000 156 20 O 1S -0.00140 0.00066 -0.00032 0.00120 0.00004 157 2S 0.00520 -0.00116 0.00170 -0.00313 -0.00018 158 2PX -0.02579 0.00456 0.00796 0.00206 0.00035 159 2PY 0.00373 0.01137 0.00147 0.00662 0.00002 160 2PZ 0.01643 0.00984 -0.00791 0.00188 -0.00015 161 3S 0.00763 -0.00275 -0.00055 -0.01043 -0.00035 162 3PX -0.02367 0.00318 0.00614 0.00362 0.00055 163 3PY 0.00328 0.00885 0.00121 0.00583 0.00000 164 3PZ 0.01702 0.00549 -0.00421 -0.00022 -0.00026 165 4XX -0.00092 0.00070 -0.00017 0.00061 0.00007 166 4YY -0.00005 -0.00042 0.00012 0.00010 0.00001 167 4ZZ 0.00064 -0.00017 0.00046 0.00006 -0.00005 168 4XY 0.00066 -0.00030 -0.00028 -0.00015 -0.00001 169 4XZ 0.00026 -0.00021 0.00025 -0.00019 -0.00001 170 4YZ -0.00011 -0.00039 0.00016 -0.00026 0.00000 171 21 C 1S 0.00215 0.00092 -0.00061 -0.00086 -0.00002 172 2S -0.00212 -0.00275 0.00100 0.00004 -0.00013 173 2PX 0.00324 0.00254 -0.00029 -0.00164 -0.00008 174 2PY -0.00568 0.00022 -0.00102 0.00025 0.00010 175 2PZ -0.01753 -0.00969 0.00548 0.00069 -0.00011 176 3S -0.00295 -0.00372 0.00052 0.00039 -0.00031 177 3PX -0.00222 -0.00300 -0.00296 0.00092 -0.00023 178 3PY -0.00041 0.00015 -0.00061 0.00171 -0.00022 179 3PZ -0.00572 -0.01057 0.00458 -0.00645 -0.00043 180 4XX 0.00118 -0.00002 0.00041 -0.00132 0.00004 181 4YY -0.00037 -0.00006 0.00036 -0.00059 -0.00002 182 4ZZ -0.00068 0.00030 -0.00068 0.00184 -0.00001 183 4XY -0.00087 -0.00002 0.00095 -0.00079 0.00006 184 4XZ 0.00079 -0.00006 -0.00017 0.00014 -0.00002 185 4YZ 0.00190 0.00109 -0.00100 0.00153 -0.00005 186 22 H 1S 0.00559 0.00051 0.00112 -0.00514 0.00001 187 2S 0.00914 0.00123 0.00425 -0.01008 0.00014 188 23 H 1S -0.01212 -0.00232 0.00035 0.00659 0.00011 189 2S -0.00944 0.00804 -0.00284 0.01557 0.00053 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00033 0.00105 58 4XY 0.00003 0.00038 0.00096 59 4XZ 0.00007 -0.00033 -0.00054 0.00130 60 4YZ 0.00025 0.00018 0.00004 0.00042 0.00091 61 5 H 1S 0.00174 0.00161 0.00761 -0.00092 0.00178 62 2S -0.00149 0.00325 0.00741 -0.00198 0.00144 63 6 H 1S 0.00276 -0.00026 -0.00568 0.00207 0.00549 64 2S -0.00032 0.00040 -0.00580 0.00284 0.00499 65 7 H 1S -0.00487 -0.00663 -0.01023 0.00742 -0.00360 66 2S -0.00282 -0.00648 -0.00916 0.00856 -0.00244 67 8 H 1S -0.00576 0.00364 0.00695 -0.01312 -0.00750 68 2S -0.00434 0.00446 0.00698 -0.01252 -0.00651 69 9 C 1S 0.00005 0.00010 -0.00010 0.00018 0.00019 70 2S -0.00014 -0.00004 -0.00003 -0.00024 0.00007 71 2PX 0.00112 -0.00045 0.00026 0.00165 0.00050 72 2PY -0.00098 0.00111 -0.00047 -0.00062 -0.00021 73 2PZ -0.00090 0.00048 -0.00016 -0.00135 -0.00023 74 3S 0.00026 -0.00033 0.00040 -0.00187 -0.00164 75 3PX 0.00079 0.00014 0.00082 0.00007 -0.00037 76 3PY -0.00090 0.00036 -0.00055 0.00044 0.00061 77 3PZ -0.00035 -0.00008 0.00005 -0.00093 -0.00080 78 4XX 0.00006 0.00003 0.00005 0.00004 -0.00002 79 4YY -0.00001 -0.00001 0.00002 -0.00006 0.00002 80 4ZZ -0.00001 -0.00004 -0.00004 0.00010 0.00001 81 4XY -0.00012 0.00024 0.00000 -0.00029 -0.00005 82 4XZ -0.00006 0.00009 -0.00003 -0.00008 0.00005 83 4YZ 0.00013 -0.00020 -0.00001 0.00030 0.00005 84 10 H 1S -0.00037 0.00053 -0.00014 -0.00044 -0.00009 85 2S -0.00020 0.00066 0.00005 -0.00083 -0.00029 86 11 C 1S 0.00002 -0.00071 -0.00011 0.00080 0.00005 87 2S -0.00044 0.00039 0.00043 -0.00161 -0.00026 88 2PX 0.00241 -0.00460 -0.00026 0.00571 0.00064 89 2PY 0.00090 -0.00118 0.00006 0.00109 0.00023 90 2PZ -0.00246 0.00367 0.00017 -0.00603 -0.00063 91 3S -0.00192 0.00176 0.00003 -0.00100 0.00124 92 3PX 0.00187 -0.00344 -0.00086 0.00534 0.00131 93 3PY 0.00015 -0.00076 -0.00052 0.00189 0.00081 94 3PZ -0.00175 0.00268 0.00002 -0.00366 0.00022 95 4XX -0.00006 0.00024 -0.00009 -0.00014 -0.00005 96 4YY 0.00009 -0.00008 0.00002 0.00004 0.00002 97 4ZZ 0.00005 -0.00017 0.00000 0.00017 0.00005 98 4XY 0.00006 0.00003 0.00001 0.00001 0.00004 99 4XZ 0.00001 -0.00016 0.00005 -0.00002 -0.00003 100 4YZ -0.00004 0.00000 0.00000 0.00001 -0.00004 101 12 H 1S 0.00039 -0.00090 0.00011 0.00130 0.00010 102 2S 0.00064 -0.00135 -0.00020 0.00175 0.00040 103 13 H 1S 0.00650 -0.00183 0.00121 -0.00093 0.00478 104 2S 0.00718 -0.00457 0.00058 -0.00158 0.00205 105 14 H 1S -0.00011 -0.00002 0.00029 -0.00020 0.00198 106 2S 0.00023 0.00044 0.00036 -0.00044 0.00306 107 15 C 1S 0.00068 -0.00030 0.00024 -0.00130 0.00054 108 2S -0.00152 0.00017 -0.00073 0.00292 -0.00141 109 2PX -0.00310 0.00630 -0.00134 -0.00156 -0.00383 110 2PY 0.00171 -0.00096 -0.00013 -0.00303 0.00173 111 2PZ -0.00200 -0.00133 0.00012 0.00928 -0.00056 112 3S -0.00276 0.00089 -0.00124 0.00203 0.00073 113 3PX -0.00146 0.00367 -0.00086 -0.00284 -0.00128 114 3PY -0.00003 0.00188 0.00104 -0.00235 0.00183 115 3PZ -0.00033 -0.00193 -0.00037 0.00493 0.00127 116 4XX -0.00015 0.00036 -0.00004 -0.00027 -0.00005 117 4YY 0.00035 -0.00033 0.00002 -0.00010 0.00011 118 4ZZ -0.00004 0.00002 0.00015 0.00019 0.00019 119 4XY 0.00000 -0.00010 0.00001 0.00001 0.00008 120 4XZ -0.00017 0.00024 0.00004 0.00024 0.00013 121 4YZ -0.00008 0.00004 -0.00002 -0.00032 -0.00005 122 16 H 1S 0.00008 -0.00017 0.00039 -0.00149 0.00084 123 2S -0.00016 0.00099 0.00092 -0.00196 0.00199 124 17 C 1S -0.00010 0.00024 -0.00007 0.00019 -0.00020 125 2S 0.00025 -0.00041 0.00035 -0.00044 0.00082 126 2PX 0.00061 0.00010 0.00023 0.00102 0.00128 127 2PY -0.00192 0.00197 0.00100 0.00088 0.00015 128 2PZ -0.00177 0.00059 0.00059 -0.00064 0.00009 129 3S 0.00111 -0.00283 0.00078 -0.00001 -0.00128 130 3PX 0.00062 -0.00075 0.00013 0.00164 -0.00001 131 3PY -0.00183 0.00254 0.00123 -0.00060 0.00086 132 3PZ -0.00139 0.00033 0.00081 -0.00082 -0.00131 133 4XX 0.00004 -0.00006 0.00002 0.00009 -0.00003 134 4YY -0.00008 0.00004 -0.00002 0.00005 0.00008 135 4ZZ 0.00000 0.00005 -0.00008 -0.00005 -0.00019 136 4XY 0.00012 -0.00026 0.00008 0.00014 0.00027 137 4XZ 0.00001 -0.00002 -0.00002 0.00004 -0.00018 138 4YZ 0.00000 0.00013 0.00000 -0.00038 0.00006 139 18 H 1S -0.00008 0.00018 -0.00020 0.00062 -0.00110 140 2S -0.00033 -0.00007 -0.00068 0.00148 -0.00253 141 19 O 1S -0.00007 0.00013 -0.00014 0.00013 0.00001 142 2S 0.00012 -0.00040 0.00034 -0.00031 0.00010 143 2PX -0.00022 0.00224 -0.00076 0.00009 -0.00011 144 2PY -0.00054 -0.00010 -0.00014 -0.00041 -0.00023 145 2PZ 0.00078 -0.00182 0.00109 0.00040 0.00069 146 3S 0.00044 -0.00016 0.00080 -0.00116 -0.00073 147 3PX -0.00045 0.00192 -0.00051 -0.00035 0.00011 148 3PY -0.00037 0.00007 0.00004 -0.00063 -0.00034 149 3PZ 0.00083 -0.00189 0.00072 0.00109 0.00072 150 4XX -0.00008 0.00010 0.00001 -0.00016 0.00002 151 4YY -0.00001 0.00000 0.00003 0.00000 0.00004 152 4ZZ 0.00006 -0.00010 -0.00003 0.00024 0.00005 153 4XY -0.00001 0.00010 -0.00004 0.00003 0.00002 154 4XZ 0.00002 0.00001 0.00007 -0.00005 -0.00001 155 4YZ -0.00001 -0.00001 0.00006 -0.00007 0.00002 156 20 O 1S -0.00004 -0.00007 0.00020 -0.00011 -0.00014 157 2S 0.00000 0.00014 -0.00047 0.00016 0.00015 158 2PX 0.00056 0.00002 0.00080 -0.00059 -0.00081 159 2PY 0.00024 -0.00066 -0.00022 0.00033 0.00016 160 2PZ -0.00030 -0.00126 -0.00112 0.00133 0.00077 161 3S 0.00020 -0.00016 -0.00093 0.00111 0.00109 162 3PX 0.00032 0.00000 0.00060 -0.00060 -0.00079 163 3PY 0.00020 -0.00047 -0.00006 0.00009 -0.00008 164 3PZ -0.00007 -0.00093 -0.00079 0.00109 0.00050 165 4XX -0.00005 -0.00002 -0.00004 -0.00003 -0.00003 166 4YY -0.00003 0.00003 0.00000 -0.00006 -0.00005 167 4ZZ 0.00001 0.00004 0.00004 -0.00004 -0.00005 168 4XY -0.00001 -0.00001 -0.00002 0.00002 0.00005 169 4XZ -0.00001 0.00001 -0.00005 -0.00001 0.00001 170 4YZ 0.00005 0.00000 0.00005 0.00002 -0.00001 171 21 C 1S 0.00007 -0.00007 -0.00013 0.00031 0.00004 172 2S -0.00026 0.00031 0.00022 -0.00060 -0.00002 173 2PX 0.00029 -0.00045 -0.00040 0.00058 0.00003 174 2PY -0.00006 -0.00004 -0.00023 0.00013 -0.00015 175 2PZ 0.00016 0.00026 0.00062 -0.00055 0.00015 176 3S -0.00036 0.00070 0.00022 -0.00098 -0.00006 177 3PX -0.00004 0.00033 -0.00002 -0.00021 -0.00001 178 3PY -0.00001 0.00011 0.00030 -0.00028 -0.00003 179 3PZ 0.00024 -0.00014 0.00032 -0.00007 0.00027 180 4XX 0.00000 -0.00014 -0.00004 0.00008 0.00003 181 4YY 0.00003 -0.00003 -0.00002 0.00005 0.00002 182 4ZZ -0.00002 0.00014 0.00004 -0.00010 -0.00005 183 4XY 0.00003 -0.00009 0.00003 0.00001 -0.00001 184 4XZ 0.00000 0.00001 0.00000 -0.00002 0.00000 185 4YZ -0.00004 0.00005 -0.00003 -0.00002 0.00002 186 22 H 1S 0.00012 -0.00060 -0.00026 0.00048 0.00011 187 2S 0.00038 -0.00132 -0.00035 0.00118 0.00027 188 23 H 1S -0.00020 0.00062 0.00045 -0.00073 -0.00012 189 2S -0.00023 0.00073 0.00022 -0.00062 -0.00042 61 62 63 64 65 61 5 H 1S 0.21592 62 2S 0.16993 0.16627 63 6 H 1S -0.02500 -0.05356 0.21529 64 2S -0.05205 -0.06141 0.17308 0.15893 65 7 H 1S -0.02780 -0.03452 0.01702 0.03049 0.21593 66 2S -0.03452 -0.04557 0.03246 0.04132 0.16994 67 8 H 1S 0.01700 0.03244 -0.03157 -0.03522 -0.02500 68 2S 0.03046 0.04129 -0.03521 -0.03752 -0.05205 69 9 C 1S 0.00211 0.00286 -0.00263 -0.00281 0.00009 70 2S -0.00547 -0.00626 0.00805 0.01140 0.00017 71 2PX 0.01758 0.01628 -0.02530 -0.05155 -0.00263 72 2PY -0.00282 -0.00554 0.00457 0.00982 0.00031 73 2PZ -0.01902 -0.03804 0.02412 0.05073 0.00231 74 3S -0.00477 -0.01425 -0.00338 0.00315 0.00045 75 3PX 0.02014 0.02387 -0.03165 -0.05085 -0.00973 76 3PY -0.00649 -0.00532 0.01292 0.02064 0.00532 77 3PZ -0.01302 -0.02556 0.01169 0.02778 0.00138 78 4XX -0.00031 -0.00458 0.00042 0.00044 0.00007 79 4YY 0.00002 0.00153 -0.00006 -0.00015 -0.00031 80 4ZZ 0.00078 0.00304 -0.00121 -0.00139 0.00031 81 4XY 0.00019 0.00010 0.00009 0.00071 -0.00088 82 4XZ -0.00020 0.00037 0.00067 0.00051 -0.00045 83 4YZ -0.00044 0.00013 -0.00002 -0.00017 0.00090 84 10 H 1S 0.00507 0.01532 -0.00511 -0.01065 -0.00257 85 2S 0.00721 0.01712 -0.00977 -0.01717 -0.00697 86 11 C 1S 0.00009 -0.00157 -0.00124 -0.00320 0.00211 87 2S 0.00017 0.00337 0.00104 0.00341 -0.00547 88 2PX -0.00264 0.00526 -0.00605 -0.02197 0.01758 89 2PY -0.00031 0.00815 -0.00206 -0.00740 0.00282 90 2PZ 0.00232 -0.00187 0.00384 0.01342 -0.01903 91 3S 0.00046 0.00730 0.01567 0.02779 -0.00477 92 3PX -0.00973 -0.00637 0.00285 -0.00369 0.02015 93 3PY -0.00532 0.00234 0.00665 0.00430 0.00650 94 3PZ 0.00139 0.00014 0.00496 0.01379 -0.01303 95 4XX 0.00007 0.00073 -0.00012 0.00000 -0.00031 96 4YY -0.00031 -0.00071 0.00033 0.00033 0.00002 97 4ZZ 0.00031 0.00002 -0.00055 -0.00111 0.00078 98 4XY 0.00088 0.00118 -0.00128 -0.00256 -0.00019 99 4XZ -0.00045 -0.00037 0.00051 0.00036 -0.00020 100 4YZ -0.00090 -0.00185 0.00126 0.00282 0.00044 101 12 H 1S -0.00256 -0.00622 0.00248 0.00447 0.00507 102 2S -0.00697 -0.01088 0.00465 0.00591 0.00721 103 13 H 1S -0.00724 -0.01154 -0.00529 -0.01224 -0.01339 104 2S -0.01829 -0.02513 -0.01306 -0.01807 -0.00727 105 14 H 1S -0.01340 -0.01059 -0.00896 -0.00566 -0.00724 106 2S -0.00728 -0.00005 -0.00496 -0.00227 -0.01829 107 15 C 1S -0.00059 -0.00092 -0.00137 -0.00228 -0.00759 108 2S 0.00017 -0.00024 0.00184 0.00336 0.01927 109 2PX 0.00193 0.00532 -0.00285 -0.01502 0.00233 110 2PY 0.00229 0.00698 -0.00017 -0.00379 -0.01531 111 2PZ -0.00061 -0.00760 0.00657 0.01956 0.03245 112 3S 0.01949 0.02803 0.02056 0.01847 0.01769 113 3PX 0.00704 0.01616 0.00050 -0.01193 -0.00668 114 3PY 0.01408 0.02154 -0.00488 -0.00768 -0.02873 115 3PZ 0.00038 -0.00397 0.01533 0.02316 0.01868 116 4XX 0.00055 0.00080 -0.00054 -0.00055 -0.00089 117 4YY 0.00013 0.00006 -0.00031 -0.00064 0.00033 118 4ZZ -0.00009 -0.00013 0.00069 0.00071 -0.00156 119 4XY 0.00000 -0.00028 0.00159 0.00181 -0.00015 120 4XZ 0.00035 0.00060 0.00023 0.00036 -0.00073 121 4YZ 0.00131 0.00304 -0.00150 -0.00143 -0.00083 122 16 H 1S 0.00342 0.00712 -0.00063 -0.00021 -0.00882 123 2S 0.01033 0.01814 -0.00022 -0.00044 -0.02287 124 17 C 1S -0.00759 -0.01116 0.00158 0.00142 -0.00059 125 2S 0.01927 0.02904 -0.00347 -0.00405 0.00017 126 2PX 0.00234 -0.00205 0.02933 0.02930 0.00194 127 2PY 0.01534 0.02107 -0.00310 0.00012 -0.00229 128 2PZ 0.03243 0.07095 -0.02866 -0.02535 -0.00061 129 3S 0.01770 0.02302 -0.01230 -0.01121 0.01950 130 3PX -0.00668 -0.01668 0.01936 0.01789 0.00705 131 3PY 0.02874 0.03783 -0.00437 -0.00457 -0.01408 132 3PZ 0.01866 0.03877 -0.03018 -0.02563 0.00038 133 4XX -0.00089 -0.00252 0.00081 0.00164 0.00055 134 4YY 0.00033 0.00077 -0.00014 -0.00013 0.00013 135 4ZZ -0.00156 -0.00124 -0.00072 -0.00169 -0.00008 136 4XY 0.00015 0.00046 0.00062 0.00141 0.00000 137 4XZ -0.00073 -0.00081 -0.00133 -0.00151 0.00035 138 4YZ 0.00083 0.00265 -0.00077 -0.00146 -0.00131 139 18 H 1S -0.00882 -0.02135 -0.00034 -0.00120 0.00342 140 2S -0.02287 -0.03821 -0.00360 -0.00327 0.01033 141 19 O 1S -0.00029 -0.00186 0.00058 0.00121 0.00247 142 2S 0.00059 0.00406 -0.00069 -0.00104 -0.00571 143 2PX -0.00035 0.00767 0.00313 0.01766 0.00293 144 2PY -0.00238 0.00836 0.00274 0.00414 0.00146 145 2PZ 0.00407 -0.00691 -0.00693 -0.02059 -0.00480 146 3S 0.00245 0.01128 -0.00618 -0.01248 -0.01334 147 3PX 0.00061 0.00768 0.00336 0.01546 -0.00015 148 3PY -0.00184 0.00727 0.00131 0.00143 -0.00175 149 3PZ 0.00296 -0.00400 -0.00539 -0.01641 -0.00079 150 4XX 0.00049 0.00018 0.00001 0.00042 -0.00053 151 4YY -0.00015 0.00006 0.00039 0.00062 -0.00055 152 4ZZ -0.00026 -0.00050 0.00029 0.00048 0.00098 153 4XY 0.00004 0.00018 0.00021 0.00079 0.00014 154 4XZ -0.00001 0.00031 -0.00001 -0.00008 -0.00117 155 4YZ -0.00004 -0.00058 0.00001 -0.00007 -0.00064 156 20 O 1S 0.00247 -0.00390 -0.00177 -0.00269 -0.00029 157 2S -0.00571 0.00520 0.00218 0.00416 0.00059 158 2PX 0.00293 -0.03405 -0.00116 -0.00434 -0.00035 159 2PY -0.00146 0.03726 -0.00040 0.00208 0.00238 160 2PZ -0.00480 0.06459 -0.00143 0.00443 0.00406 161 3S -0.01333 0.00936 0.01641 0.01705 0.00245 162 3PX -0.00015 -0.02979 -0.00080 -0.00079 0.00061 163 3PY 0.00174 0.02634 -0.00445 -0.00282 0.00185 164 3PZ -0.00079 0.04873 -0.00560 -0.00444 0.00296 165 4XX -0.00054 0.00006 0.00021 0.00130 0.00050 166 4YY -0.00055 -0.00276 -0.00032 -0.00042 -0.00015 167 4ZZ 0.00098 0.00098 -0.00157 -0.00217 -0.00026 168 4XY -0.00014 0.00087 0.00023 0.00037 -0.00004 169 4XZ -0.00117 -0.00114 0.00065 0.00047 -0.00001 170 4YZ 0.00064 -0.00220 -0.00028 -0.00097 0.00004 171 21 C 1S 0.00189 0.00272 -0.00112 -0.00172 0.00189 172 2S -0.00551 -0.00661 0.00309 0.00488 -0.00552 173 2PX 0.00398 0.00748 -0.00253 -0.00483 0.00399 174 2PY -0.00120 -0.00478 -0.00028 -0.00067 0.00120 175 2PZ -0.00843 -0.00090 0.00309 0.00345 -0.00844 176 3S -0.00814 -0.01072 0.00385 0.00721 -0.00814 177 3PX -0.00444 -0.00291 0.00343 0.00265 -0.00445 178 3PY 0.00432 0.00731 -0.00247 -0.00303 -0.00432 179 3PZ -0.00992 0.00070 0.00143 -0.00121 -0.00993 180 4XX 0.00060 0.00160 -0.00055 -0.00102 0.00060 181 4YY 0.00010 0.00113 -0.00024 -0.00017 0.00010 182 4ZZ -0.00050 -0.00256 0.00047 0.00083 -0.00050 183 4XY -0.00027 -0.00147 0.00017 -0.00030 0.00027 184 4XZ -0.00039 -0.00094 0.00018 0.00000 -0.00039 185 4YZ 0.00016 0.00313 -0.00005 0.00052 -0.00016 186 22 H 1S 0.00266 0.00726 -0.00241 -0.00501 0.00266 187 2S 0.00702 0.01617 -0.00705 -0.01207 0.00704 188 23 H 1S -0.00402 -0.00757 0.00356 0.00648 -0.00402 189 2S 0.00596 -0.00843 0.00220 0.00729 0.00596 66 67 68 69 70 66 2S 0.16629 67 8 H 1S -0.05356 0.21529 68 2S -0.06142 0.17308 0.15893 69 9 C 1S -0.00157 -0.00124 -0.00321 2.05255 70 2S 0.00337 0.00104 0.00341 -0.06339 0.33288 71 2PX 0.00526 -0.00605 -0.02199 0.01203 -0.01860 72 2PY -0.00814 0.00206 0.00740 0.00506 -0.01303 73 2PZ -0.00188 0.00385 0.01343 0.01511 -0.02721 74 3S 0.00729 0.01568 0.02780 -0.17203 0.27248 75 3PX -0.00637 0.00285 -0.00370 0.01878 -0.03665 76 3PY -0.00234 -0.00665 -0.00429 0.00736 -0.00397 77 3PZ 0.00014 0.00497 0.01381 0.00255 -0.01649 78 4XX 0.00073 -0.00012 0.00000 -0.01177 -0.01308 79 4YY -0.00071 0.00033 0.00033 -0.01725 -0.00102 80 4ZZ 0.00002 -0.00055 -0.00111 -0.01571 -0.00410 81 4XY -0.00118 0.00128 0.00256 0.00020 -0.00034 82 4XZ -0.00037 0.00051 0.00036 -0.00345 0.00809 83 4YZ 0.00185 -0.00126 -0.00282 0.00424 -0.00860 84 10 H 1S -0.00622 0.00248 0.00446 -0.06820 0.13566 85 2S -0.01088 0.00465 0.00591 -0.02048 0.04651 86 11 C 1S 0.00287 -0.00263 -0.00281 0.01947 -0.04084 87 2S -0.00626 0.00805 0.01140 -0.04084 0.07591 88 2PX 0.01629 -0.02530 -0.05155 0.01342 -0.02569 89 2PY 0.00553 -0.00456 -0.00981 -0.08014 0.16580 90 2PZ -0.03806 0.02413 0.05075 -0.01088 0.01978 91 3S -0.01425 -0.00338 0.00315 0.00179 0.02807 92 3PX 0.02388 -0.03165 -0.05085 0.00344 -0.00368 93 3PY 0.00532 -0.01292 -0.02064 -0.00105 0.01886 94 3PZ -0.02556 0.01169 0.02779 -0.00661 0.01818 95 4XX -0.00458 0.00042 0.00044 0.00325 -0.00759 96 4YY 0.00153 -0.00006 -0.00015 -0.00653 0.01193 97 4ZZ 0.00305 -0.00121 -0.00139 0.00345 -0.00793 98 4XY -0.00010 -0.00009 -0.00071 0.00007 -0.00037 99 4XZ 0.00037 0.00067 0.00051 0.00133 -0.00307 100 4YZ -0.00013 0.00002 0.00017 0.00081 -0.00172 101 12 H 1S 0.01532 -0.00511 -0.01065 0.01654 -0.03648 102 2S 0.01712 -0.00977 -0.01718 0.02040 -0.04063 103 13 H 1S -0.01059 -0.00897 -0.00567 -0.00154 0.00205 104 2S -0.00004 -0.00497 -0.00228 -0.00261 0.00376 105 14 H 1S -0.01153 -0.00529 -0.01225 0.00408 -0.00634 106 2S -0.02512 -0.01306 -0.01809 0.00292 -0.00297 107 15 C 1S -0.01116 0.00158 0.00141 -0.00069 0.00058 108 2S 0.02904 -0.00347 -0.00404 0.00137 -0.00173 109 2PX -0.00206 0.02933 0.02931 0.01089 -0.02273 110 2PY -0.02102 0.00308 -0.00015 0.00262 -0.00401 111 2PZ 0.07097 -0.02865 -0.02534 -0.00738 0.01701 112 3S 0.02302 -0.01229 -0.01121 0.00207 0.00404 113 3PX -0.01669 0.01935 0.01789 0.00807 -0.01433 114 3PY -0.03780 0.00435 0.00455 0.00240 -0.00315 115 3PZ 0.03880 -0.03018 -0.02564 -0.00513 0.01321 116 4XX -0.00252 0.00081 0.00164 -0.00017 0.00011 117 4YY 0.00077 -0.00014 -0.00013 -0.00007 0.00011 118 4ZZ -0.00124 -0.00072 -0.00170 -0.00009 0.00011 119 4XY -0.00046 -0.00062 -0.00141 0.00015 -0.00041 120 4XZ -0.00081 -0.00133 -0.00150 0.00014 -0.00022 121 4YZ -0.00265 0.00077 0.00146 -0.00012 0.00031 122 16 H 1S -0.02135 -0.00035 -0.00121 -0.00005 -0.00019 123 2S -0.03821 -0.00360 -0.00328 0.00058 -0.00103 124 17 C 1S -0.00092 -0.00137 -0.00228 -0.00178 0.00265 125 2S -0.00024 0.00184 0.00336 0.00269 -0.00452 126 2PX 0.00534 -0.00285 -0.01502 0.00919 -0.02100 127 2PY -0.00699 0.00018 0.00380 -0.00007 -0.00007 128 2PZ -0.00762 0.00657 0.01955 -0.00379 0.01059 129 3S 0.02803 0.02056 0.01847 0.00660 -0.01526 130 3PX 0.01617 0.00050 -0.01192 0.00950 -0.02241 131 3PY -0.02155 0.00488 0.00769 0.00149 -0.00030 132 3PZ -0.00397 0.01533 0.02316 -0.00354 0.00661 133 4XX 0.00080 -0.00054 -0.00055 -0.00071 0.00088 134 4YY 0.00006 -0.00031 -0.00064 0.00004 -0.00016 135 4ZZ -0.00013 0.00069 0.00071 -0.00029 0.00024 136 4XY 0.00028 -0.00159 -0.00181 -0.00017 0.00053 137 4XZ 0.00060 0.00023 0.00036 0.00039 -0.00088 138 4YZ -0.00304 0.00150 0.00143 0.00066 -0.00094 139 18 H 1S 0.00712 -0.00063 -0.00020 -0.00015 -0.00040 140 2S 0.01815 -0.00022 -0.00043 -0.00151 0.00011 141 19 O 1S -0.00390 -0.00177 -0.00269 -0.00177 0.00495 142 2S 0.00520 0.00218 0.00416 0.00716 -0.01548 143 2PX -0.03406 -0.00116 -0.00432 -0.01257 0.02728 144 2PY -0.03725 0.00041 -0.00206 0.02271 -0.05457 145 2PZ 0.06464 -0.00144 0.00441 0.00199 -0.00188 146 3S 0.00934 0.01642 0.01705 -0.00338 -0.00398 147 3PX -0.02980 -0.00080 -0.00078 -0.00942 0.02046 148 3PY -0.02633 0.00446 0.00283 0.01410 -0.03728 149 3PZ 0.04876 -0.00561 -0.00446 0.00235 -0.00386 150 4XX 0.00006 0.00021 0.00130 0.00027 0.00014 151 4YY -0.00276 -0.00032 -0.00042 0.00139 -0.00234 152 4ZZ 0.00098 -0.00157 -0.00217 0.00102 -0.00120 153 4XY -0.00087 -0.00023 -0.00037 0.00070 -0.00154 154 4XZ -0.00114 0.00065 0.00047 -0.00006 0.00020 155 4YZ 0.00220 0.00028 0.00097 0.00092 -0.00213 156 20 O 1S -0.00186 0.00058 0.00121 0.00537 -0.00687 157 2S 0.00406 -0.00069 -0.00103 -0.00988 0.01073 158 2PX 0.00768 0.00313 0.01766 0.05683 -0.12360 159 2PY -0.00835 -0.00275 -0.00414 0.02549 -0.05167 160 2PZ -0.00691 -0.00692 -0.02057 0.03476 -0.06518 161 3S 0.01129 -0.00618 -0.01247 0.01404 -0.02641 162 3PX 0.00769 0.00336 0.01546 0.02658 -0.06226 163 3PY -0.00726 -0.00131 -0.00143 0.01946 -0.03879 164 3PZ -0.00400 -0.00539 -0.01640 0.01512 -0.02655 165 4XX 0.00018 0.00001 0.00042 -0.00369 0.00604 166 4YY 0.00006 0.00039 0.00062 -0.00126 0.00120 167 4ZZ -0.00050 0.00029 0.00048 -0.00089 0.00060 168 4XY -0.00018 -0.00021 -0.00079 -0.00464 0.00907 169 4XZ 0.00031 -0.00001 -0.00008 -0.00489 0.00779 170 4YZ 0.00058 -0.00001 0.00007 -0.00277 0.00505 171 21 C 1S 0.00272 -0.00112 -0.00173 -0.00316 0.00630 172 2S -0.00661 0.00310 0.00489 0.00672 -0.01756 173 2PX 0.00748 -0.00253 -0.00484 -0.01114 0.02806 174 2PY 0.00477 0.00028 0.00067 0.00217 -0.00473 175 2PZ -0.00091 0.00309 0.00347 -0.00867 0.02121 176 3S -0.01073 0.00385 0.00722 0.00988 -0.01226 177 3PX -0.00292 0.00343 0.00266 -0.00779 0.01317 178 3PY -0.00731 0.00247 0.00303 0.00139 -0.00392 179 3PZ 0.00069 0.00143 -0.00120 -0.00626 0.01180 180 4XX 0.00160 -0.00055 -0.00102 -0.00162 0.00400 181 4YY 0.00113 -0.00024 -0.00017 0.00217 -0.00464 182 4ZZ -0.00256 0.00048 0.00083 -0.00094 0.00176 183 4XY 0.00147 -0.00017 0.00030 0.00103 -0.00239 184 4XZ -0.00094 0.00018 0.00000 -0.00005 0.00046 185 4YZ -0.00314 0.00005 -0.00052 0.00000 0.00012 186 22 H 1S 0.00727 -0.00241 -0.00502 -0.00481 0.01265 187 2S 0.01619 -0.00706 -0.01209 -0.00437 0.01311 188 23 H 1S -0.00757 0.00356 0.00649 -0.00289 0.00539 189 2S -0.00843 0.00220 0.00730 -0.00328 0.00504 71 72 73 74 75 71 2PX 0.34621 72 2PY -0.04017 0.43068 73 2PZ -0.02220 -0.02892 0.37883 74 3S -0.09835 0.01736 -0.02415 0.30238 75 3PX 0.16688 -0.03760 -0.08369 -0.06511 0.10752 76 3PY -0.05104 0.12294 0.01636 -0.00109 -0.03278 77 3PZ -0.08140 0.01243 0.16317 0.01250 -0.06592 78 4XX 0.01163 0.00701 0.01130 -0.01110 0.00269 79 4YY -0.00622 -0.01259 -0.00556 -0.00003 0.00019 80 4ZZ -0.00185 0.01309 -0.00483 -0.00313 -0.00075 81 4XY 0.00113 0.00497 0.01134 -0.00070 -0.00125 82 4XZ 0.01110 0.00916 0.00702 0.00261 0.00148 83 4YZ 0.01262 -0.00767 0.00937 -0.01358 0.00465 84 10 H 1S -0.06571 0.16917 -0.19081 0.13823 -0.01463 85 2S -0.03958 0.13842 -0.15453 0.05309 0.00285 86 11 C 1S 0.01340 0.08014 -0.01091 0.00180 0.00344 87 2S -0.02565 -0.16580 0.01984 0.02807 -0.00368 88 2PX 0.16094 -0.01941 -0.09936 -0.06627 0.09438 89 2PY 0.01949 -0.32465 -0.03380 0.12945 0.01942 90 2PZ -0.09939 0.03395 0.11880 0.07404 -0.05077 91 3S -0.06624 -0.12944 0.07407 -0.02099 -0.03376 92 3PX 0.09438 -0.01940 -0.05075 -0.03377 0.04459 93 3PY 0.02433 -0.10079 -0.02184 -0.01283 0.01943 94 3PZ -0.06396 0.03854 0.08164 0.04416 -0.04241 95 4XX -0.00048 0.01313 -0.00040 -0.00418 -0.00003 96 4YY 0.00092 -0.00799 0.00076 0.01064 -0.00134 97 4ZZ 0.00233 0.01007 -0.00380 -0.00858 0.00231 98 4XY 0.01259 -0.00563 -0.00419 -0.00613 0.00720 99 4XZ 0.00017 0.00448 -0.00034 -0.00377 0.00085 100 4YZ -0.00512 -0.00037 0.01435 -0.00373 -0.00559 101 12 H 1S 0.00832 0.04030 0.00079 -0.06701 -0.00166 102 2S 0.02369 0.06419 0.00812 -0.06604 0.00133 103 13 H 1S 0.00479 -0.00970 -0.00401 0.02036 0.00386 104 2S -0.00463 -0.01642 0.00638 0.02621 -0.00368 105 14 H 1S 0.01726 -0.01446 -0.00486 -0.02950 0.01402 106 2S 0.02259 -0.01732 -0.01180 -0.02847 0.01788 107 15 C 1S -0.00296 -0.00009 0.00128 0.00390 -0.00129 108 2S 0.00820 -0.00136 -0.00390 -0.00677 0.00638 109 2PX 0.07781 -0.01163 -0.05906 -0.05255 0.05986 110 2PY 0.01575 -0.00430 -0.01021 -0.01290 0.01204 111 2PZ -0.05629 0.01176 0.04327 0.03693 -0.04004 112 3S 0.03492 -0.00094 -0.02184 -0.01673 0.01874 113 3PX 0.07599 -0.01105 -0.05768 -0.04058 0.05288 114 3PY 0.02113 0.00159 -0.01044 -0.01632 0.01492 115 3PZ -0.03844 0.01328 0.03309 0.02603 -0.03147 116 4XX -0.00104 0.00105 0.00011 0.00024 0.00003 117 4YY 0.00086 -0.00089 -0.00024 0.00068 0.00029 118 4ZZ 0.00078 -0.00044 -0.00054 -0.00088 0.00002 119 4XY 0.00033 -0.00083 0.00062 -0.00199 -0.00069 120 4XZ 0.00094 0.00028 -0.00048 -0.00100 0.00051 121 4YZ -0.00042 0.00109 -0.00030 0.00082 0.00006 122 16 H 1S 0.00044 0.00075 -0.00029 -0.00200 -0.00181 123 2S 0.00607 0.00444 -0.00384 -0.00662 0.00105 124 17 C 1S -0.00503 0.00170 0.00224 0.00362 -0.00660 125 2S 0.01913 -0.00504 -0.00608 -0.01131 0.01009 126 2PX 0.03137 -0.01828 -0.00581 -0.05396 0.00585 127 2PY -0.00231 0.00155 0.00213 -0.00008 -0.00333 128 2PZ -0.00561 0.01159 -0.00874 0.02764 0.00107 129 3S -0.01134 -0.00914 -0.00463 -0.00266 -0.00190 130 3PX 0.02166 -0.01860 -0.01002 -0.04285 0.00789 131 3PY 0.01371 -0.00228 -0.00720 -0.01053 0.00921 132 3PZ -0.02091 0.01558 0.00056 0.02490 -0.00564 133 4XX -0.00527 0.00107 0.00439 0.00169 -0.00394 134 4YY 0.00264 -0.00085 -0.00130 -0.00170 0.00184 135 4ZZ 0.00290 -0.00015 -0.00243 0.00040 0.00224 136 4XY -0.00297 0.00044 0.00268 0.00083 -0.00266 137 4XZ 0.00048 -0.00018 0.00039 -0.00036 0.00043 138 4YZ 0.00435 -0.00114 -0.00363 -0.00242 0.00313 139 18 H 1S -0.00505 0.00069 0.00682 0.00376 -0.00141 140 2S -0.01516 0.00607 0.00957 0.00975 -0.00671 141 19 O 1S 0.00446 -0.00162 0.00858 -0.01912 -0.00040 142 2S -0.01397 0.01726 -0.01590 0.03953 -0.00018 143 2PX -0.07077 -0.03231 0.04712 0.05192 -0.06279 144 2PY -0.02756 0.05832 -0.01347 -0.11865 0.01222 145 2PZ 0.04871 -0.05125 -0.05767 -0.02256 0.04579 146 3S -0.01643 -0.03057 -0.06694 0.06992 0.00817 147 3PX -0.05943 -0.01728 0.04762 0.04014 -0.05124 148 3PY -0.01912 0.03995 -0.01437 -0.07833 0.00943 149 3PZ 0.04774 -0.04117 -0.05145 -0.02362 0.03962 150 4XX -0.00368 0.00416 0.00503 0.00129 -0.00203 151 4YY -0.00091 0.00259 0.00125 -0.00668 -0.00010 152 4ZZ 0.00256 0.00250 -0.00056 -0.00190 0.00056 153 4XY -0.00303 0.00608 0.00086 0.00119 -0.00307 154 4XZ 0.00117 -0.00136 0.00027 -0.00024 0.00084 155 4YZ -0.00170 0.00473 -0.00040 -0.00089 -0.00049 156 20 O 1S -0.02953 -0.00842 -0.02341 0.03365 0.00188 157 2S 0.06593 0.03096 0.05396 -0.08565 -0.00924 158 2PX -0.16690 -0.10830 -0.18558 -0.03604 -0.02842 159 2PY -0.09866 -0.03176 -0.06632 -0.06385 0.00551 160 2PZ -0.17834 -0.07013 -0.08072 -0.07377 -0.06530 161 3S 0.06862 -0.04042 0.04688 -0.14501 -0.00219 162 3PX -0.10152 -0.05731 -0.09087 -0.00385 -0.02098 163 3PY -0.07147 -0.02509 -0.04915 -0.04535 0.00211 164 3PZ -0.08264 -0.04076 -0.05658 -0.04401 -0.02602 165 4XX -0.00642 0.00823 0.00738 0.00707 -0.00484 166 4YY 0.00466 0.00050 0.00290 0.00255 0.00001 167 4ZZ 0.00145 0.00487 -0.00969 0.00268 0.00309 168 4XY 0.00889 -0.00340 0.01056 0.00459 0.00132 169 4XZ 0.00431 0.00310 -0.00128 0.00512 0.00089 170 4YZ 0.01130 -0.00410 0.00184 0.00392 0.00492 171 21 C 1S 0.00913 -0.01013 0.00382 0.00669 0.00601 172 2S -0.02190 0.03218 -0.01023 -0.01117 -0.01084 173 2PX 0.02080 -0.01613 0.02272 0.04028 0.01474 174 2PY -0.03531 -0.02090 -0.03814 0.01439 -0.02862 175 2PZ 0.03432 -0.02128 0.00271 0.03383 0.02620 176 3S -0.04433 0.05396 -0.00801 0.00698 -0.01789 177 3PX 0.01210 -0.01699 0.01129 0.01714 0.00544 178 3PY -0.03155 -0.00045 -0.03294 0.00616 -0.00958 179 3PZ 0.03284 -0.02178 -0.00870 0.00195 0.02106 180 4XX 0.00735 0.00167 0.00611 0.00033 0.00299 181 4YY -0.00888 -0.00517 -0.00718 -0.00421 -0.00355 182 4ZZ 0.00479 0.00206 0.00340 0.00360 0.00141 183 4XY -0.00015 0.00067 -0.00422 -0.00110 0.00345 184 4XZ 0.00444 -0.00026 0.00260 -0.00244 0.00084 185 4YZ -0.00418 0.00250 0.00145 -0.00005 -0.00060 186 22 H 1S 0.02127 0.00580 0.01276 0.00897 0.01225 187 2S 0.04174 -0.00554 0.00480 -0.00498 0.02403 188 23 H 1S 0.00914 0.00538 0.00811 0.02075 0.00568 189 2S -0.00171 0.00261 0.02480 0.03060 -0.00489 76 77 78 79 80 76 3PY 0.05314 77 3PZ 0.02382 0.09325 78 4XX 0.00135 0.00336 0.00284 79 4YY -0.00171 -0.00081 -0.00081 0.00124 80 4ZZ 0.00225 -0.00239 -0.00057 -0.00025 0.00166 81 4XY 0.00301 0.00445 0.00068 -0.00016 -0.00042 82 4XZ 0.00128 -0.00019 0.00036 -0.00086 0.00048 83 4YZ -0.00212 0.00057 0.00059 -0.00001 -0.00006 84 10 H 1S 0.04023 -0.06421 -0.01030 -0.00134 0.00728 85 2S 0.02942 -0.05324 -0.00710 -0.00114 0.00781 86 11 C 1S 0.00105 -0.00661 0.00325 -0.00653 0.00346 87 2S -0.01885 0.01819 -0.00759 0.01193 -0.00793 88 2PX -0.02432 -0.06393 -0.00048 0.00092 0.00233 89 2PY -0.10079 -0.03848 -0.01313 0.00799 -0.01007 90 2PZ 0.02191 0.08165 -0.00040 0.00075 -0.00379 91 3S 0.01284 0.04415 -0.00418 0.01065 -0.00858 92 3PX -0.01943 -0.04240 -0.00003 -0.00134 0.00231 93 3PY -0.02619 -0.02097 -0.00386 0.00339 -0.00223 94 3PZ 0.02099 0.04847 0.00090 -0.00132 -0.00162 95 4XX 0.00387 0.00090 0.00057 -0.00034 0.00024 96 4YY -0.00339 -0.00132 -0.00034 -0.00010 -0.00026 97 4ZZ 0.00223 -0.00162 0.00024 -0.00026 0.00074 98 4XY -0.00241 -0.00480 0.00016 -0.00009 -0.00004 99 4XZ 0.00203 0.00144 0.00000 0.00023 0.00019 100 4YZ 0.00309 0.00723 0.00047 -0.00007 -0.00022 101 12 H 1S 0.02501 0.00187 0.00286 0.00067 0.00200 102 2S 0.02217 -0.00049 0.00382 -0.00248 0.00396 103 13 H 1S -0.01136 -0.00076 -0.00022 0.00017 -0.00023 104 2S -0.01245 0.00671 0.00028 0.00015 -0.00083 105 14 H 1S 0.00485 -0.00815 0.00033 0.00113 -0.00055 106 2S 0.00477 -0.01338 -0.00067 0.00161 -0.00050 107 15 C 1S -0.00151 0.00188 -0.00022 -0.00006 -0.00029 108 2S 0.00183 -0.00093 0.00029 0.00020 0.00039 109 2PX -0.02888 -0.04677 0.00077 -0.00040 0.00168 110 2PY -0.00197 -0.01427 0.00019 0.00036 0.00028 111 2PZ 0.02421 0.04462 0.00000 0.00041 -0.00081 112 3S 0.00030 -0.02370 -0.00099 -0.00034 0.00145 113 3PX -0.02556 -0.04984 -0.00035 -0.00066 0.00194 114 3PY 0.00055 -0.01446 -0.00038 0.00015 0.00056 115 3PZ 0.01794 0.02775 0.00045 -0.00027 -0.00077 116 4XX 0.00019 -0.00002 -0.00005 0.00002 -0.00002 117 4YY -0.00078 -0.00031 0.00003 0.00000 -0.00001 118 4ZZ 0.00009 -0.00039 -0.00002 -0.00001 0.00004 119 4XY -0.00034 -0.00057 0.00023 -0.00009 -0.00008 120 4XZ 0.00015 -0.00056 0.00002 -0.00003 0.00004 121 4YZ 0.00064 -0.00063 -0.00018 0.00004 0.00003 122 16 H 1S 0.00061 -0.00424 -0.00016 -0.00019 -0.00006 123 2S 0.00090 -0.00986 -0.00018 -0.00042 0.00012 124 17 C 1S 0.00256 0.00154 -0.00079 -0.00013 -0.00029 125 2S -0.00680 -0.01149 0.00083 -0.00023 0.00012 126 2PX -0.01975 -0.02471 0.00598 -0.00212 -0.00135 127 2PY -0.00114 0.00222 -0.00039 -0.00021 -0.00021 128 2PZ 0.01111 -0.00968 -0.00412 0.00109 0.00082 129 3S -0.00724 0.00411 -0.00147 0.00113 0.00123 130 3PX -0.01495 -0.01273 0.00315 -0.00074 -0.00018 131 3PY -0.00064 -0.00995 -0.00123 0.00027 0.00052 132 3PZ 0.01187 0.00643 -0.00385 0.00119 0.00131 133 4XX 0.00085 0.00308 0.00026 -0.00010 -0.00016 134 4YY 0.00011 -0.00117 -0.00010 0.00008 0.00007 135 4ZZ -0.00089 -0.00129 -0.00022 0.00001 0.00017 136 4XY 0.00134 0.00150 0.00008 -0.00001 -0.00011 137 4XZ -0.00057 0.00028 0.00007 -0.00004 0.00001 138 4YZ -0.00123 -0.00358 -0.00014 0.00004 0.00009 139 18 H 1S -0.00192 0.01246 0.00035 -0.00008 0.00003 140 2S 0.00049 0.01872 0.00029 -0.00018 0.00021 141 19 O 1S 0.00866 0.00034 0.00017 -0.00113 -0.00041 142 2S -0.01381 0.00416 -0.00013 0.00172 0.00103 143 2PX 0.00292 0.01592 0.00181 -0.00322 -0.00312 144 2PY 0.07006 0.02565 -0.00128 0.00525 0.00022 145 2PZ -0.04207 -0.04494 -0.00149 -0.00191 0.00376 146 3S -0.04760 -0.02587 -0.00333 0.00284 0.00163 147 3PX 0.00648 0.02007 0.00099 -0.00167 -0.00235 148 3PY 0.04594 0.01463 -0.00137 0.00393 0.00032 149 3PZ -0.03262 -0.03821 -0.00132 -0.00070 0.00283 150 4XX 0.00205 0.00335 -0.00005 0.00009 -0.00001 151 4YY 0.00370 0.00189 0.00012 0.00005 0.00004 152 4ZZ 0.00107 -0.00081 0.00028 -0.00010 -0.00004 153 4XY 0.00152 0.00019 0.00034 -0.00045 0.00018 154 4XZ 0.00009 0.00043 -0.00007 0.00027 -0.00014 155 4YZ 0.00056 -0.00013 0.00012 -0.00028 0.00037 156 20 O 1S -0.00926 0.00881 -0.00408 0.00187 -0.00015 157 2S 0.02009 -0.02161 0.01018 -0.00416 0.00085 158 2PX -0.01433 -0.03341 0.00967 0.00837 -0.01393 159 2PY 0.04340 -0.00082 -0.01247 0.01670 -0.00483 160 2PZ -0.02438 -0.03147 -0.02965 0.00733 0.02319 161 3S 0.00574 -0.03622 0.00914 -0.00036 -0.00055 162 3PX -0.00218 -0.00671 0.00838 0.00484 -0.01120 163 3PY 0.02759 -0.00144 -0.00827 0.01109 -0.00301 164 3PZ -0.01819 -0.02934 -0.02041 0.00452 0.01586 165 4XX 0.00343 0.00474 -0.00053 -0.00009 0.00032 166 4YY -0.00238 0.00049 0.00073 -0.00086 0.00021 167 4ZZ 0.00096 -0.00347 -0.00006 0.00012 -0.00011 168 4XY -0.00224 0.00177 -0.00044 -0.00033 0.00031 169 4XZ 0.00065 -0.00175 0.00015 -0.00020 -0.00014 170 4YZ -0.00177 -0.00035 0.00104 -0.00016 -0.00112 171 21 C 1S -0.00710 0.00104 -0.00035 0.00097 -0.00114 172 2S 0.01566 0.00196 0.00108 -0.00241 0.00264 173 2PX -0.00223 0.01113 -0.00362 0.00310 -0.00371 174 2PY -0.02781 -0.02413 -0.00023 -0.00267 0.00409 175 2PZ -0.00357 -0.00500 -0.00250 0.00292 -0.00353 176 3S 0.02482 0.01202 -0.00051 -0.00182 0.00211 177 3PX -0.00311 0.00396 0.00005 0.00128 -0.00287 178 3PY -0.00234 -0.00879 -0.00246 0.00101 0.00153 179 3PZ -0.01081 -0.01370 -0.00320 0.00132 0.00096 180 4XX -0.00046 0.00146 -0.00073 -0.00007 0.00058 181 4YY -0.00211 -0.00332 -0.00023 0.00019 0.00040 182 4ZZ 0.00190 0.00199 0.00112 -0.00013 -0.00110 183 4XY 0.00191 0.00079 0.00018 0.00054 -0.00069 184 4XZ -0.00049 0.00027 0.00044 -0.00030 0.00005 185 4YZ 0.00299 0.00241 -0.00103 0.00052 0.00027 186 22 H 1S 0.00076 0.00418 -0.00346 0.00043 0.00137 187 2S -0.00972 -0.00720 -0.00561 0.00070 0.00374 188 23 H 1S 0.00940 0.00565 0.00242 0.00013 -0.00360 189 2S 0.01305 0.01771 0.00650 0.00011 -0.00765 81 82 83 84 85 81 4XY 0.00146 82 4XZ 0.00038 0.00147 83 4YZ 0.00045 0.00023 0.00192 84 10 H 1S -0.00491 0.00219 -0.01375 0.21549 85 2S -0.00503 0.00106 -0.00999 0.15285 0.12396 86 11 C 1S -0.00007 0.00133 -0.00081 0.01654 0.02040 87 2S 0.00037 -0.00307 0.00171 -0.03648 -0.04063 88 2PX -0.01258 0.00017 0.00512 0.00833 0.02370 89 2PY -0.00564 -0.00447 -0.00038 -0.04030 -0.06419 90 2PZ 0.00419 -0.00034 -0.01435 0.00081 0.00814 91 3S 0.00612 -0.00378 0.00372 -0.06700 -0.06602 92 3PX -0.00720 0.00085 0.00559 -0.00165 0.00133 93 3PY -0.00241 -0.00203 0.00309 -0.02501 -0.02217 94 3PZ 0.00480 0.00145 -0.00723 0.00189 -0.00047 95 4XX -0.00016 0.00000 -0.00047 0.00286 0.00382 96 4YY 0.00009 0.00023 0.00007 0.00066 -0.00248 97 4ZZ 0.00004 0.00019 0.00022 0.00201 0.00396 98 4XY 0.00000 0.00036 0.00055 -0.00225 -0.00105 99 4XZ -0.00036 0.00004 -0.00017 0.00136 0.00287 100 4YZ 0.00055 0.00017 0.00062 -0.00732 -0.00649 101 12 H 1S 0.00225 0.00135 0.00732 -0.01120 -0.00665 102 2S 0.00105 0.00287 0.00649 -0.00665 0.00087 103 13 H 1S -0.00116 -0.00024 0.00057 -0.00202 -0.00285 104 2S -0.00147 -0.00089 0.00104 -0.00894 -0.01063 105 14 H 1S -0.00137 -0.00012 0.00127 -0.00805 -0.00435 106 2S -0.00017 0.00046 0.00062 -0.00416 -0.00116 107 15 C 1S 0.00007 -0.00015 -0.00021 0.00040 0.00059 108 2S -0.00073 0.00017 0.00063 -0.00107 -0.00059 109 2PX -0.00112 0.00113 0.00166 0.00591 0.02536 110 2PY -0.00003 0.00034 0.00047 -0.00079 -0.00062 111 2PZ -0.00003 -0.00070 -0.00061 -0.00432 -0.01692 112 3S 0.00062 0.00230 0.00015 0.00813 0.00618 113 3PX -0.00072 0.00173 0.00124 0.00940 0.02183 114 3PY 0.00100 0.00120 -0.00023 0.00345 0.00528 115 3PZ 0.00074 0.00001 -0.00098 -0.00179 -0.01227 116 4XX 0.00027 0.00005 -0.00026 0.00094 0.00117 117 4YY -0.00012 -0.00001 0.00010 -0.00043 -0.00052 118 4ZZ -0.00015 -0.00003 0.00014 -0.00018 -0.00024 119 4XY -0.00017 -0.00010 0.00022 -0.00129 -0.00125 120 4XZ 0.00000 0.00003 -0.00001 0.00016 0.00024 121 4YZ 0.00028 0.00011 -0.00028 0.00121 0.00070 122 16 H 1S 0.00041 0.00004 -0.00040 0.00095 -0.00010 123 2S 0.00102 0.00048 -0.00077 0.00362 0.00234 124 17 C 1S -0.00016 -0.00048 -0.00029 0.00083 0.00005 125 2S 0.00026 0.00093 0.00044 -0.00296 -0.00132 126 2PX -0.00434 -0.00196 0.00517 -0.02683 -0.01968 127 2PY 0.00101 0.00047 -0.00091 0.00213 0.00411 128 2PZ 0.00386 0.00187 -0.00430 0.02058 0.00495 129 3S -0.00143 -0.00108 0.00187 -0.00649 -0.00201 130 3PX -0.00423 -0.00206 0.00492 -0.02164 -0.01157 131 3PY 0.00158 0.00124 -0.00049 0.00339 0.00512 132 3PZ 0.00242 0.00098 -0.00297 0.01689 0.00920 133 4XX -0.00005 -0.00017 0.00001 -0.00102 -0.00139 134 4YY -0.00004 0.00010 0.00007 0.00002 0.00026 135 4ZZ 0.00002 0.00012 0.00000 0.00110 0.00140 136 4XY -0.00003 -0.00007 0.00001 -0.00076 -0.00166 137 4XZ 0.00000 -0.00003 0.00008 -0.00068 -0.00025 138 4YZ 0.00001 0.00009 0.00002 0.00058 0.00089 139 18 H 1S 0.00004 0.00002 0.00023 -0.00193 0.00431 140 2S -0.00046 -0.00056 0.00024 -0.00036 0.00495 141 19 O 1S 0.00019 0.00019 0.00025 -0.00352 -0.00324 142 2S -0.00005 -0.00040 -0.00048 0.00990 0.00967 143 2PX 0.00571 -0.00061 0.00497 -0.02878 -0.05949 144 2PY -0.00352 -0.00129 -0.00300 0.01995 0.04325 145 2PZ 0.00395 0.00219 0.00360 -0.00586 0.00656 146 3S -0.00090 -0.00219 -0.00023 0.01898 0.01363 147 3PX 0.00407 -0.00033 0.00223 -0.02013 -0.04088 148 3PY -0.00219 -0.00114 -0.00193 0.01569 0.03097 149 3PZ 0.00122 0.00133 0.00308 -0.00329 0.00721 150 4XX 0.00046 0.00004 -0.00020 -0.00004 0.00016 151 4YY -0.00039 0.00013 -0.00029 0.00060 0.00204 152 4ZZ 0.00010 -0.00003 0.00046 -0.00074 -0.00140 153 4XY 0.00033 0.00009 0.00023 0.00076 -0.00066 154 4XZ -0.00002 -0.00007 0.00020 -0.00092 -0.00084 155 4YZ 0.00037 0.00016 -0.00002 0.00109 0.00143 156 20 O 1S -0.00472 -0.00481 -0.00418 0.01458 0.01571 157 2S 0.01094 0.01112 0.00916 -0.02981 -0.03187 158 2PX -0.00471 -0.02046 -0.01404 0.01401 0.01598 159 2PY 0.01113 -0.01396 0.00987 -0.01735 -0.02195 160 2PZ -0.01509 -0.00360 0.00087 0.04333 0.07310 161 3S 0.01372 0.00832 0.01643 -0.07740 -0.06865 162 3PX -0.00028 -0.01239 -0.00877 0.00237 -0.00175 163 3PY 0.00644 -0.00952 0.00552 -0.00922 -0.01053 164 3PZ -0.00910 -0.00057 0.00239 0.03206 0.04918 165 4XX 0.00036 0.00026 -0.00009 0.00288 0.00109 166 4YY -0.00086 0.00067 -0.00082 0.00091 0.00185 167 4ZZ 0.00000 -0.00029 -0.00035 0.00570 0.00403 168 4XY 0.00003 0.00095 0.00054 -0.00313 -0.00327 169 4XZ 0.00023 0.00045 -0.00007 0.00366 0.00123 170 4YZ 0.00036 0.00013 0.00011 -0.00319 -0.00428 171 21 C 1S 0.00146 -0.00001 0.00168 -0.00735 -0.00777 172 2S -0.00346 0.00075 -0.00394 0.02026 0.02247 173 2PX 0.00387 -0.00315 0.00431 -0.01911 -0.02698 174 2PY -0.00847 0.00029 -0.00716 0.03006 0.03201 175 2PZ 0.00433 -0.00327 0.00376 -0.01936 -0.03247 176 3S -0.00259 -0.00119 -0.00486 0.02999 0.02716 177 3PX 0.00192 -0.00119 0.00177 -0.01340 -0.01775 178 3PY -0.00349 -0.00166 -0.00356 0.02407 0.02344 179 3PZ 0.00042 0.00022 0.00290 -0.00664 -0.00698 180 4XX -0.00016 0.00060 0.00033 -0.00057 0.00090 181 4YY -0.00003 -0.00024 0.00008 0.00081 0.00129 182 4ZZ 0.00034 -0.00016 -0.00022 -0.00195 -0.00371 183 4XY 0.00038 -0.00063 -0.00005 -0.00002 0.00015 184 4XZ -0.00031 0.00052 -0.00015 -0.00069 0.00044 185 4YZ 0.00013 -0.00022 0.00040 0.00063 0.00038 186 22 H 1S -0.00038 0.00037 0.00170 -0.00083 0.00156 187 2S -0.00106 0.00177 0.00353 -0.00207 0.00583 188 23 H 1S 0.00183 -0.00183 -0.00070 -0.00729 -0.01727 189 2S 0.00380 -0.00289 -0.00148 -0.01839 -0.03270 86 87 88 89 90 86 11 C 1S 2.05255 87 2S -0.06339 0.33288 88 2PX 0.01203 -0.01861 0.34619 89 2PY -0.00505 0.01301 0.04014 0.43072 90 2PZ 0.01511 -0.02721 -0.02222 0.02889 0.37880 91 3S -0.17203 0.27248 -0.09834 -0.01739 -0.02414 92 3PX 0.01878 -0.03666 0.16685 0.03758 -0.08371 93 3PY -0.00736 0.00396 0.05102 0.12294 -0.01636 94 3PZ 0.00255 -0.01649 -0.08141 -0.01244 0.16318 95 4XX -0.01177 -0.01308 0.01164 -0.00700 0.01131 96 4YY -0.01725 -0.00101 -0.00624 0.01259 -0.00558 97 4ZZ -0.01571 -0.00410 -0.00184 -0.01308 -0.00481 98 4XY -0.00020 0.00034 -0.00113 0.00495 -0.01133 99 4XZ -0.00345 0.00809 0.01110 -0.00916 0.00703 100 4YZ -0.00424 0.00860 -0.01262 -0.00769 -0.00936 101 12 H 1S -0.06820 0.13566 -0.06569 -0.16926 -0.19073 102 2S -0.02048 0.04650 -0.03957 -0.13849 -0.15447 103 13 H 1S 0.00408 -0.00633 0.01726 0.01446 -0.00487 104 2S 0.00291 -0.00297 0.02257 0.01732 -0.01181 105 14 H 1S -0.00154 0.00206 0.00479 0.00970 -0.00401 106 2S -0.00261 0.00376 -0.00464 0.01642 0.00638 107 15 C 1S -0.00178 0.00265 -0.00503 -0.00170 0.00224 108 2S 0.00269 -0.00452 0.01912 0.00504 -0.00609 109 2PX 0.00919 -0.02100 0.03137 0.01827 -0.00583 110 2PY 0.00007 0.00007 0.00231 0.00154 -0.00214 111 2PZ -0.00379 0.01060 -0.00562 -0.01159 -0.00873 112 3S 0.00660 -0.01526 -0.01133 0.00913 -0.00463 113 3PX 0.00950 -0.02240 0.02166 0.01858 -0.01003 114 3PY -0.00149 0.00030 -0.01372 -0.00229 0.00720 115 3PZ -0.00354 0.00661 -0.02090 -0.01558 0.00057 116 4XX -0.00071 0.00088 -0.00527 -0.00107 0.00439 117 4YY 0.00004 -0.00016 0.00263 0.00085 -0.00130 118 4ZZ -0.00029 0.00024 0.00291 0.00015 -0.00244 119 4XY 0.00017 -0.00053 0.00297 0.00044 -0.00268 120 4XZ 0.00039 -0.00088 0.00048 0.00018 0.00039 121 4YZ -0.00066 0.00094 -0.00435 -0.00114 0.00363 122 16 H 1S -0.00015 -0.00040 -0.00505 -0.00069 0.00682 123 2S -0.00151 0.00010 -0.01515 -0.00607 0.00957 124 17 C 1S -0.00069 0.00058 -0.00296 0.00009 0.00128 125 2S 0.00137 -0.00173 0.00820 0.00136 -0.00391 126 2PX 0.01089 -0.02273 0.07782 0.01163 -0.05908 127 2PY -0.00262 0.00401 -0.01578 -0.00431 0.01023 128 2PZ -0.00737 0.01700 -0.05627 -0.01176 0.04328 129 3S 0.00207 0.00404 0.03490 0.00095 -0.02183 130 3PX 0.00807 -0.01433 0.07599 0.01106 -0.05769 131 3PY -0.00240 0.00315 -0.02115 0.00158 0.01046 132 3PZ -0.00513 0.01320 -0.03842 -0.01328 0.03309 133 4XX -0.00017 0.00011 -0.00104 -0.00105 0.00011 134 4YY -0.00007 0.00011 0.00086 0.00089 -0.00024 135 4ZZ -0.00009 0.00012 0.00078 0.00044 -0.00055 136 4XY -0.00015 0.00040 -0.00032 -0.00083 -0.00062 137 4XZ 0.00014 -0.00022 0.00094 -0.00027 -0.00048 138 4YZ 0.00012 -0.00031 0.00042 0.00109 0.00030 139 18 H 1S -0.00005 -0.00019 0.00044 -0.00075 -0.00028 140 2S 0.00058 -0.00103 0.00607 -0.00444 -0.00384 141 19 O 1S 0.00537 -0.00687 -0.02953 0.00840 -0.02341 142 2S -0.00988 0.01073 0.06594 -0.03092 0.05396 143 2PX 0.05684 -0.12362 -0.16698 0.10820 -0.18564 144 2PY -0.02546 0.05161 0.09855 -0.03166 0.06625 145 2PZ 0.03477 -0.06519 -0.17838 0.07007 -0.08074 146 3S 0.01404 -0.02641 0.06859 0.04045 0.04688 147 3PX 0.02659 -0.06227 -0.10156 0.05725 -0.09091 148 3PY -0.01945 0.03876 0.07142 -0.02503 0.04911 149 3PZ 0.01512 -0.02656 -0.08267 0.04073 -0.05660 150 4XX -0.00369 0.00605 -0.00641 -0.00823 0.00739 151 4YY -0.00126 0.00120 0.00465 -0.00050 0.00289 152 4ZZ -0.00089 0.00060 0.00146 -0.00487 -0.00969 153 4XY 0.00464 -0.00906 -0.00889 -0.00341 -0.01056 154 4XZ -0.00489 0.00780 0.00431 -0.00310 -0.00128 155 4YZ 0.00277 -0.00504 -0.01129 -0.00411 -0.00184 156 20 O 1S -0.00177 0.00495 0.00446 0.00162 0.00858 157 2S 0.00716 -0.01548 -0.01396 -0.01727 -0.01590 158 2PX -0.01256 0.02727 -0.07078 0.03230 0.04711 159 2PY -0.02271 0.05458 0.02755 0.05836 0.01344 160 2PZ 0.00200 -0.00191 0.04869 0.05121 -0.05769 161 3S -0.00337 -0.00398 -0.01642 0.03055 -0.06697 162 3PX -0.00941 0.02046 -0.05945 0.01728 0.04762 163 3PY -0.01410 0.03728 0.01911 0.03998 0.01435 164 3PZ 0.00235 -0.00388 0.04772 0.04114 -0.05147 165 4XX 0.00027 0.00014 -0.00368 -0.00416 0.00503 166 4YY 0.00139 -0.00233 -0.00091 -0.00258 0.00126 167 4ZZ 0.00102 -0.00120 0.00256 -0.00250 -0.00056 168 4XY -0.00070 0.00154 0.00302 0.00608 -0.00086 169 4XZ -0.00006 0.00020 0.00117 0.00136 0.00027 170 4YZ -0.00092 0.00213 0.00170 0.00473 0.00039 171 21 C 1S -0.00316 0.00630 0.00913 0.01013 0.00381 172 2S 0.00672 -0.01756 -0.02190 -0.03219 -0.01021 173 2PX -0.01114 0.02806 0.02079 0.01615 0.02270 174 2PY -0.00217 0.00475 0.03533 -0.02087 0.03816 175 2PZ -0.00866 0.02121 0.03431 0.02130 0.00269 176 3S 0.00988 -0.01226 -0.04432 -0.05397 -0.00798 177 3PX -0.00779 0.01317 0.01208 0.01700 0.01127 178 3PY -0.00139 0.00393 0.03156 -0.00042 0.03294 179 3PZ -0.00626 0.01180 0.03282 0.02178 -0.00871 180 4XX -0.00162 0.00400 0.00735 -0.00167 0.00611 181 4YY 0.00217 -0.00464 -0.00888 0.00517 -0.00718 182 4ZZ -0.00094 0.00176 0.00479 -0.00206 0.00340 183 4XY -0.00103 0.00239 0.00015 0.00067 0.00422 184 4XZ -0.00005 0.00046 0.00444 0.00026 0.00260 185 4YZ 0.00000 -0.00011 0.00419 0.00250 -0.00145 186 22 H 1S -0.00481 0.01265 0.02127 -0.00579 0.01276 187 2S -0.00437 0.01311 0.04174 0.00555 0.00479 188 23 H 1S -0.00289 0.00539 0.00914 -0.00537 0.00811 189 2S -0.00328 0.00505 -0.00170 -0.00260 0.02479 91 92 93 94 95 91 3S 0.30237 92 3PX -0.06511 0.10750 93 3PY 0.00109 0.03277 0.05313 94 3PZ 0.01250 -0.06593 -0.02382 0.09327 95 4XX -0.01110 0.00269 -0.00135 0.00336 0.00284 96 4YY -0.00002 0.00019 0.00171 -0.00082 -0.00081 97 4ZZ -0.00314 -0.00075 -0.00225 -0.00239 -0.00057 98 4XY 0.00070 0.00125 0.00301 -0.00445 -0.00068 99 4XZ 0.00261 0.00148 -0.00128 -0.00019 0.00036 100 4YZ 0.01358 -0.00464 -0.00213 -0.00057 -0.00059 101 12 H 1S 0.13824 -0.01463 -0.04025 -0.06419 -0.01030 102 2S 0.05310 0.00285 -0.02944 -0.05322 -0.00710 103 13 H 1S -0.02948 0.01402 -0.00485 -0.00815 0.00033 104 2S -0.02845 0.01788 -0.00477 -0.01338 -0.00067 105 14 H 1S 0.02037 0.00386 0.01137 -0.00076 -0.00022 106 2S 0.02622 -0.00368 0.01246 0.00671 0.00027 107 15 C 1S 0.00362 -0.00659 -0.00256 0.00154 -0.00079 108 2S -0.01131 0.01009 0.00679 -0.01149 0.00083 109 2PX -0.05396 0.00585 0.01973 -0.02472 0.00598 110 2PY 0.00010 0.00333 -0.00115 -0.00222 0.00039 111 2PZ 0.02764 0.00107 -0.01112 -0.00967 -0.00411 112 3S -0.00266 -0.00190 0.00725 0.00411 -0.00147 113 3PX -0.04285 0.00789 0.01494 -0.01274 0.00315 114 3PY 0.01054 -0.00921 -0.00065 0.00996 0.00123 115 3PZ 0.02489 -0.00563 -0.01186 0.00643 -0.00385 116 4XX 0.00169 -0.00394 -0.00085 0.00308 0.00026 117 4YY -0.00169 0.00184 -0.00011 -0.00116 -0.00010 118 4ZZ 0.00040 0.00224 0.00090 -0.00129 -0.00022 119 4XY -0.00083 0.00266 0.00134 -0.00150 -0.00008 120 4XZ -0.00036 0.00043 0.00057 0.00028 0.00007 121 4YZ 0.00243 -0.00313 -0.00123 0.00358 0.00014 122 16 H 1S 0.00376 -0.00141 0.00193 0.01246 0.00035 123 2S 0.00974 -0.00671 -0.00048 0.01872 0.00029 124 17 C 1S 0.00390 -0.00129 0.00151 0.00188 -0.00022 125 2S -0.00677 0.00638 -0.00182 -0.00093 0.00029 126 2PX -0.05256 0.05986 0.02887 -0.04680 0.00077 127 2PY 0.01291 -0.01206 -0.00199 0.01429 -0.00019 128 2PZ 0.03692 -0.04003 -0.02420 0.04463 0.00000 129 3S -0.01671 0.01873 -0.00030 -0.02369 -0.00099 130 3PX -0.04058 0.05288 0.02555 -0.04986 -0.00035 131 3PY 0.01633 -0.01494 0.00054 0.01447 0.00038 132 3PZ 0.02602 -0.03145 -0.01793 0.02775 0.00045 133 4XX 0.00024 0.00003 -0.00019 -0.00002 -0.00005 134 4YY 0.00068 0.00029 0.00078 -0.00031 0.00003 135 4ZZ -0.00088 0.00002 -0.00009 -0.00039 -0.00002 136 4XY 0.00199 0.00069 -0.00034 0.00057 -0.00023 137 4XZ -0.00100 0.00051 -0.00015 -0.00056 0.00002 138 4YZ -0.00083 -0.00006 0.00064 0.00063 0.00018 139 18 H 1S -0.00200 -0.00181 -0.00061 -0.00424 -0.00016 140 2S -0.00661 0.00104 -0.00090 -0.00986 -0.00018 141 19 O 1S 0.03365 0.00188 0.00927 0.00880 -0.00408 142 2S -0.08565 -0.00924 -0.02011 -0.02160 0.01019 143 2PX -0.03608 -0.02843 0.01431 -0.03343 0.00966 144 2PY 0.06382 -0.00556 0.04342 0.00079 0.01246 145 2PZ -0.07377 -0.06529 0.02434 -0.03146 -0.02967 146 3S -0.14500 -0.00221 -0.00578 -0.03621 0.00915 147 3PX -0.00388 -0.02098 0.00217 -0.00673 0.00838 148 3PY 0.04534 -0.00214 0.02760 0.00142 0.00826 149 3PZ -0.04402 -0.02601 0.01816 -0.02934 -0.02041 150 4XX 0.00707 -0.00484 -0.00343 0.00474 -0.00053 151 4YY 0.00255 0.00000 0.00238 0.00049 0.00073 152 4ZZ 0.00268 0.00309 -0.00096 -0.00347 -0.00006 153 4XY -0.00459 -0.00132 -0.00224 -0.00177 0.00044 154 4XZ 0.00512 0.00090 -0.00065 -0.00175 0.00015 155 4YZ -0.00392 -0.00492 -0.00177 0.00035 -0.00104 156 20 O 1S -0.01911 -0.00040 -0.00866 0.00034 0.00017 157 2S 0.03952 -0.00019 0.01381 0.00414 -0.00013 158 2PX 0.05187 -0.06279 -0.00294 0.01592 0.00181 159 2PY 0.11865 -0.01224 0.07006 -0.02569 0.00128 160 2PZ -0.02258 0.04580 0.04204 -0.04493 -0.00149 161 3S 0.06989 0.00817 0.04759 -0.02590 -0.00333 162 3PX 0.04011 -0.05124 -0.00650 0.02008 0.00099 163 3PY 0.07833 -0.00944 0.04594 -0.01466 0.00137 164 3PZ -0.02363 0.03962 0.03259 -0.03820 -0.00131 165 4XX 0.00129 -0.00203 -0.00205 0.00335 -0.00005 166 4YY -0.00668 -0.00009 -0.00370 0.00190 0.00011 167 4ZZ -0.00190 0.00056 -0.00107 -0.00081 0.00028 168 4XY -0.00119 0.00307 0.00152 -0.00019 -0.00034 169 4XZ -0.00024 0.00084 -0.00009 0.00043 -0.00007 170 4YZ 0.00089 0.00049 0.00056 0.00013 -0.00012 171 21 C 1S 0.00669 0.00601 0.00710 0.00104 -0.00035 172 2S -0.01117 -0.01084 -0.01566 0.00196 0.00108 173 2PX 0.04029 0.01473 0.00225 0.01112 -0.00362 174 2PY -0.01436 0.02863 -0.02779 0.02415 0.00023 175 2PZ 0.03383 0.02618 0.00359 -0.00502 -0.00250 176 3S 0.00698 -0.01789 -0.02482 0.01203 -0.00051 177 3PX 0.01714 0.00544 0.00311 0.00395 0.00005 178 3PY -0.00615 0.00959 -0.00233 0.00880 0.00246 179 3PZ 0.00195 0.02105 0.01080 -0.01370 -0.00320 180 4XX 0.00033 0.00299 0.00046 0.00146 -0.00073 181 4YY -0.00421 -0.00355 0.00211 -0.00333 -0.00023 182 4ZZ 0.00360 0.00141 -0.00190 0.00199 0.00112 183 4XY 0.00110 -0.00345 0.00190 -0.00079 -0.00018 184 4XZ -0.00244 0.00084 0.00049 0.00028 0.00044 185 4YZ 0.00005 0.00061 0.00299 -0.00240 0.00103 186 22 H 1S 0.00898 0.01226 -0.00076 0.00419 -0.00346 187 2S -0.00497 0.02404 0.00972 -0.00720 -0.00561 188 23 H 1S 0.02075 0.00567 -0.00940 0.00564 0.00242 189 2S 0.03059 -0.00489 -0.01304 0.01769 0.00651 96 97 98 99 100 96 4YY 0.00124 97 4ZZ -0.00025 0.00166 98 4XY 0.00016 0.00042 0.00146 99 4XZ -0.00086 0.00048 -0.00038 0.00147 100 4YZ 0.00001 0.00006 0.00045 -0.00023 0.00192 101 12 H 1S -0.00132 0.00727 0.00491 0.00219 0.01375 102 2S -0.00114 0.00780 0.00503 0.00105 0.00999 103 13 H 1S 0.00113 -0.00055 0.00137 -0.00012 -0.00127 104 2S 0.00161 -0.00050 0.00017 0.00045 -0.00062 105 14 H 1S 0.00017 -0.00023 0.00116 -0.00024 -0.00057 106 2S 0.00015 -0.00083 0.00147 -0.00089 -0.00104 107 15 C 1S -0.00013 -0.00029 0.00016 -0.00048 0.00029 108 2S -0.00023 0.00012 -0.00026 0.00093 -0.00044 109 2PX -0.00213 -0.00135 0.00433 -0.00196 -0.00517 110 2PY 0.00021 0.00021 0.00101 -0.00047 -0.00090 111 2PZ 0.00109 0.00082 -0.00386 0.00187 0.00430 112 3S 0.00113 0.00123 0.00143 -0.00108 -0.00187 113 3PX -0.00075 -0.00017 0.00423 -0.00206 -0.00491 114 3PY -0.00027 -0.00052 0.00157 -0.00124 -0.00049 115 3PZ 0.00119 0.00131 -0.00243 0.00098 0.00297 116 4XX -0.00010 -0.00016 0.00005 -0.00017 -0.00001 117 4YY 0.00008 0.00007 0.00004 0.00010 -0.00007 118 4ZZ 0.00001 0.00017 -0.00002 0.00012 0.00000 119 4XY 0.00001 0.00011 -0.00003 0.00007 0.00001 120 4XZ -0.00004 0.00001 0.00000 -0.00003 -0.00008 121 4YZ -0.00004 -0.00009 0.00001 -0.00009 0.00002 122 16 H 1S -0.00008 0.00003 -0.00004 0.00002 -0.00023 123 2S -0.00018 0.00021 0.00046 -0.00056 -0.00024 124 17 C 1S -0.00006 -0.00029 -0.00007 -0.00015 0.00021 125 2S 0.00020 0.00039 0.00073 0.00017 -0.00063 126 2PX -0.00040 0.00168 0.00112 0.00113 -0.00166 127 2PY -0.00036 -0.00028 -0.00003 -0.00034 0.00047 128 2PZ 0.00041 -0.00081 0.00003 -0.00070 0.00061 129 3S -0.00034 0.00145 -0.00062 0.00230 -0.00014 130 3PX -0.00066 0.00194 0.00072 0.00173 -0.00124 131 3PY -0.00015 -0.00056 0.00100 -0.00120 -0.00023 132 3PZ -0.00027 -0.00077 -0.00075 0.00001 0.00098 133 4XX 0.00002 -0.00002 -0.00027 0.00005 0.00026 134 4YY 0.00000 -0.00001 0.00012 -0.00001 -0.00010 135 4ZZ -0.00001 0.00004 0.00015 -0.00003 -0.00014 136 4XY 0.00009 0.00008 -0.00017 0.00010 0.00022 137 4XZ -0.00003 0.00004 0.00000 0.00003 0.00001 138 4YZ -0.00004 -0.00003 0.00028 -0.00011 -0.00028 139 18 H 1S -0.00019 -0.00006 -0.00041 0.00004 0.00040 140 2S -0.00042 0.00012 -0.00102 0.00048 0.00077 141 19 O 1S 0.00187 -0.00015 0.00471 -0.00482 0.00418 142 2S -0.00417 0.00085 -0.01094 0.01112 -0.00915 143 2PX 0.00838 -0.01394 0.00470 -0.02048 0.01403 144 2PY -0.01668 0.00483 0.01115 0.01395 0.00989 145 2PZ 0.00734 0.02319 0.01507 -0.00360 -0.00087 146 3S -0.00038 -0.00054 -0.01372 0.00833 -0.01642 147 3PX 0.00485 -0.01121 0.00028 -0.01240 0.00876 148 3PY -0.01108 0.00301 0.00645 0.00951 0.00553 149 3PZ 0.00453 0.01586 0.00909 -0.00057 -0.00239 150 4XX -0.00009 0.00032 -0.00036 0.00026 0.00009 151 4YY -0.00086 0.00021 0.00086 0.00067 0.00082 152 4ZZ 0.00012 -0.00011 0.00000 -0.00029 0.00035 153 4XY 0.00033 -0.00031 0.00003 -0.00095 0.00054 154 4XZ -0.00020 -0.00014 -0.00023 0.00045 0.00007 155 4YZ 0.00016 0.00112 0.00036 -0.00013 0.00011 156 20 O 1S -0.00113 -0.00041 -0.00019 0.00019 -0.00025 157 2S 0.00172 0.00103 0.00005 -0.00040 0.00048 158 2PX -0.00323 -0.00311 -0.00571 -0.00061 -0.00497 159 2PY -0.00525 -0.00022 -0.00352 0.00129 -0.00300 160 2PZ -0.00191 0.00376 -0.00395 0.00219 -0.00360 161 3S 0.00284 0.00163 0.00090 -0.00219 0.00023 162 3PX -0.00167 -0.00235 -0.00407 -0.00033 -0.00223 163 3PY -0.00393 -0.00032 -0.00219 0.00114 -0.00193 164 3PZ -0.00071 0.00284 -0.00122 0.00133 -0.00308 165 4XX 0.00009 -0.00001 -0.00046 0.00004 0.00020 166 4YY 0.00005 0.00004 0.00039 0.00013 0.00029 167 4ZZ -0.00010 -0.00004 -0.00010 -0.00003 -0.00046 168 4XY 0.00045 -0.00018 0.00033 -0.00009 0.00023 169 4XZ 0.00027 -0.00014 0.00002 -0.00007 -0.00020 170 4YZ 0.00028 -0.00037 0.00037 -0.00016 -0.00002 171 21 C 1S 0.00096 -0.00113 -0.00146 -0.00001 -0.00168 172 2S -0.00240 0.00264 0.00346 0.00075 0.00394 173 2PX 0.00310 -0.00371 -0.00387 -0.00314 -0.00431 174 2PY 0.00266 -0.00408 -0.00847 -0.00029 -0.00717 175 2PZ 0.00292 -0.00353 -0.00433 -0.00326 -0.00376 176 3S -0.00181 0.00211 0.00259 -0.00120 0.00486 177 3PX 0.00128 -0.00287 -0.00192 -0.00119 -0.00177 178 3PY -0.00101 -0.00153 -0.00349 0.00166 -0.00356 179 3PZ 0.00132 0.00096 -0.00042 0.00022 -0.00290 180 4XX -0.00007 0.00058 0.00016 0.00060 -0.00033 181 4YY 0.00019 0.00040 0.00003 -0.00024 -0.00008 182 4ZZ -0.00013 -0.00110 -0.00034 -0.00016 0.00022 183 4XY -0.00054 0.00069 0.00038 0.00063 -0.00005 184 4XZ -0.00030 0.00005 0.00031 0.00052 0.00015 185 4YZ -0.00052 -0.00028 0.00013 0.00022 0.00040 186 22 H 1S 0.00043 0.00137 0.00037 0.00037 -0.00170 187 2S 0.00070 0.00374 0.00105 0.00177 -0.00353 188 23 H 1S 0.00013 -0.00360 -0.00183 -0.00183 0.00070 189 2S 0.00011 -0.00765 -0.00380 -0.00289 0.00148 101 102 103 104 105 101 12 H 1S 0.21549 102 2S 0.15285 0.12396 103 13 H 1S -0.00804 -0.00435 0.21714 104 2S -0.00415 -0.00116 0.17587 0.16496 105 14 H 1S -0.00202 -0.00284 0.00159 -0.00152 0.21714 106 2S -0.00894 -0.01062 -0.00152 -0.00431 0.17586 107 15 C 1S 0.00083 0.00005 0.01211 0.01361 -0.00849 108 2S -0.00296 -0.00132 -0.02454 -0.02472 0.01865 109 2PX -0.02682 -0.01967 -0.02455 -0.04781 0.00145 110 2PY -0.00212 -0.00411 0.03575 0.07142 0.03521 111 2PZ 0.02058 0.00494 -0.01202 -0.01048 0.00129 112 3S -0.00649 -0.00200 -0.06200 -0.05922 0.05609 113 3PX -0.02163 -0.01155 -0.01712 -0.02896 0.00088 114 3PY -0.00338 -0.00511 0.00229 0.00592 0.03258 115 3PZ 0.01689 0.00920 -0.00667 -0.00121 -0.00070 116 4XX -0.00102 -0.00139 -0.00145 -0.00308 -0.00029 117 4YY 0.00002 0.00026 0.00806 0.00889 -0.00127 118 4ZZ 0.00110 0.00140 -0.00273 -0.00329 -0.00082 119 4XY 0.00076 0.00166 -0.00411 -0.00215 -0.00167 120 4XZ -0.00068 -0.00025 -0.00313 -0.00474 -0.00027 121 4YZ -0.00057 -0.00089 -0.00350 -0.00263 -0.00090 122 16 H 1S -0.00193 0.00432 -0.02290 -0.02758 -0.00941 123 2S -0.00036 0.00495 -0.02724 -0.03410 -0.01833 124 17 C 1S 0.00040 0.00059 -0.00849 -0.01195 0.01211 125 2S -0.00107 -0.00059 0.01865 0.02528 -0.02454 126 2PX 0.00591 0.02536 0.00146 0.01056 -0.02454 127 2PY 0.00079 0.00061 -0.03521 -0.06878 -0.03576 128 2PZ -0.00432 -0.01692 0.00131 0.00308 -0.01200 129 3S 0.00813 0.00617 0.05609 0.06423 -0.06200 130 3PX 0.00940 0.02183 0.00088 0.00665 -0.01712 131 3PY -0.00345 -0.00528 -0.03258 -0.04801 -0.00229 132 3PZ -0.00179 -0.01227 -0.00068 -0.00208 -0.00667 133 4XX 0.00094 0.00117 -0.00029 -0.00007 -0.00145 134 4YY -0.00043 -0.00052 -0.00127 -0.00118 0.00806 135 4ZZ -0.00017 -0.00024 -0.00082 -0.00192 -0.00273 136 4XY 0.00129 0.00125 0.00167 0.00249 0.00411 137 4XZ 0.00016 0.00024 -0.00028 -0.00048 -0.00313 138 4YZ -0.00121 -0.00070 0.00090 0.00055 0.00349 139 18 H 1S 0.00095 -0.00010 -0.00941 -0.02008 -0.02290 140 2S 0.00361 0.00234 -0.01833 -0.02682 -0.02724 141 19 O 1S 0.01458 0.01571 0.00030 -0.00252 0.00027 142 2S -0.02981 -0.03188 -0.00116 0.00538 -0.00065 143 2PX 0.01401 0.01598 0.00314 -0.00053 -0.00042 144 2PY 0.01737 0.02198 0.00246 -0.00904 -0.00413 145 2PZ 0.04332 0.07308 -0.00083 -0.00038 0.00615 146 3S -0.07740 -0.06866 0.00162 0.01044 -0.00284 147 3PX 0.00237 -0.00174 0.00071 -0.00212 0.00000 148 3PY 0.00923 0.01054 0.00216 -0.00531 -0.00403 149 3PZ 0.03205 0.04917 0.00107 0.00269 0.00529 150 4XX 0.00288 0.00109 -0.00078 -0.00088 -0.00014 151 4YY 0.00091 0.00186 0.00045 -0.00030 0.00004 152 4ZZ 0.00570 0.00403 -0.00011 0.00018 0.00006 153 4XY 0.00313 0.00327 0.00008 -0.00009 -0.00017 154 4XZ 0.00366 0.00123 -0.00013 0.00014 0.00000 155 4YZ 0.00319 0.00428 -0.00054 -0.00048 -0.00008 156 20 O 1S -0.00352 -0.00324 0.00027 0.00064 0.00030 157 2S 0.00990 0.00967 -0.00065 -0.00182 -0.00116 158 2PX -0.02877 -0.05948 -0.00043 0.00851 0.00313 159 2PY -0.01996 -0.04327 0.00413 0.00308 -0.00246 160 2PZ -0.00586 0.00657 0.00615 0.00134 -0.00083 161 3S 0.01898 0.01364 -0.00283 -0.00272 0.00162 162 3PX -0.02012 -0.04088 -0.00001 0.00714 0.00071 163 3PY -0.01569 -0.03098 0.00403 0.00308 -0.00217 164 3PZ -0.00329 0.00722 0.00529 0.00040 0.00107 165 4XX -0.00004 0.00016 -0.00014 0.00008 -0.00078 166 4YY 0.00060 0.00203 0.00004 -0.00003 0.00045 167 4ZZ -0.00074 -0.00139 0.00006 -0.00024 -0.00011 168 4XY -0.00076 0.00066 0.00017 -0.00002 -0.00008 169 4XZ -0.00092 -0.00084 0.00000 -0.00006 -0.00013 170 4YZ -0.00110 -0.00143 0.00008 0.00028 0.00054 171 21 C 1S -0.00735 -0.00777 0.00003 0.00032 0.00003 172 2S 0.02026 0.02246 -0.00057 -0.00251 -0.00057 173 2PX -0.01910 -0.02697 -0.00048 0.00236 -0.00048 174 2PY -0.03007 -0.03203 -0.00079 0.00311 0.00079 175 2PZ -0.01935 -0.03246 0.00234 0.00527 0.00233 176 3S 0.02999 0.02716 -0.00148 -0.00319 -0.00148 177 3PX -0.01339 -0.01774 -0.00031 0.00077 -0.00031 178 3PY -0.02408 -0.02345 0.00086 0.00099 -0.00086 179 3PZ -0.00664 -0.00697 0.00146 0.00219 0.00146 180 4XX -0.00057 0.00090 -0.00016 -0.00032 -0.00016 181 4YY 0.00081 0.00129 0.00008 0.00021 0.00008 182 4ZZ -0.00195 -0.00371 0.00006 0.00022 0.00006 183 4XY 0.00001 -0.00015 -0.00003 0.00011 0.00003 184 4XZ -0.00069 0.00044 0.00021 0.00000 0.00021 185 4YZ -0.00063 -0.00038 0.00029 -0.00036 -0.00029 186 22 H 1S -0.00083 0.00156 -0.00049 -0.00051 -0.00049 187 2S -0.00208 0.00583 0.00055 0.00036 0.00055 188 23 H 1S -0.00729 -0.01727 0.00045 0.00163 0.00045 189 2S -0.01839 -0.03270 0.00001 0.00218 0.00001 106 107 108 109 110 106 2S 0.16496 107 15 C 1S -0.01195 2.05271 108 2S 0.02528 -0.06213 0.32496 109 2PX 0.01055 0.00133 0.00226 0.36896 110 2PY 0.06878 0.00053 0.00163 0.00012 0.41336 111 2PZ 0.00303 -0.00083 0.00777 0.03332 -0.00267 112 3S 0.06423 -0.16067 0.24764 -0.01951 0.01121 113 3PX 0.00665 0.00664 -0.02275 0.18141 0.01271 114 3PY 0.04800 0.00379 -0.01622 0.01320 0.13841 115 3PZ -0.00212 0.00494 -0.01459 -0.05968 -0.00572 116 4XX -0.00007 -0.01431 -0.00947 0.00801 -0.00593 117 4YY -0.00118 -0.01700 -0.00308 -0.00428 0.01307 118 4ZZ -0.00192 -0.01612 -0.00535 -0.00688 -0.01026 119 4XY -0.00249 -0.00088 0.00123 -0.00497 0.00024 120 4XZ -0.00048 -0.00455 0.00944 -0.00068 -0.00920 121 4YZ -0.00055 -0.00203 0.00342 -0.00949 -0.00197 122 16 H 1S -0.02008 -0.06016 0.11224 -0.13262 -0.13083 123 2S -0.02682 -0.01303 0.02496 -0.12148 -0.11792 124 17 C 1S 0.01361 0.01672 -0.03255 0.00479 -0.07797 125 2S -0.02472 -0.03255 0.05577 -0.01029 0.16059 126 2PX -0.04780 0.00479 -0.01027 0.11575 -0.00851 127 2PY -0.07143 0.07797 -0.16058 0.00849 -0.31237 128 2PZ -0.01044 -0.00362 0.00096 -0.08833 0.00052 129 3S -0.05922 -0.00468 0.03451 -0.00800 0.12662 130 3PX -0.02896 0.00094 0.00533 0.08531 -0.01487 131 3PY -0.00593 0.01400 -0.04348 0.01551 -0.09115 132 3PZ -0.00120 -0.00372 0.00941 -0.04784 -0.01850 133 4XX -0.00308 0.00249 -0.00552 0.00010 -0.00873 134 4YY 0.00889 -0.00695 0.01218 0.00108 0.00580 135 4ZZ -0.00330 0.00269 -0.00612 0.00091 -0.00926 136 4XY 0.00214 -0.00016 -0.00021 -0.01297 -0.00146 137 4XZ -0.00474 0.00058 -0.00150 0.00062 -0.00312 138 4YZ 0.00262 -0.00017 -0.00011 -0.00005 0.00021 139 18 H 1S -0.02758 0.01228 -0.02562 0.01875 -0.04294 140 2S -0.03410 0.01464 -0.02568 0.03388 -0.08632 141 19 O 1S 0.00064 0.00025 -0.00139 -0.00322 0.00047 142 2S -0.00182 -0.00129 0.00317 0.00263 -0.00153 143 2PX 0.00851 0.00317 -0.01246 -0.00853 0.00184 144 2PY -0.00308 0.00082 0.00223 0.00005 0.00070 145 2PZ 0.00135 -0.00062 0.00105 0.00173 0.00194 146 3S -0.00272 0.00114 0.00789 0.03874 -0.00182 147 3PX 0.00714 0.00189 -0.01050 -0.01370 0.00021 148 3PY -0.00308 0.00093 0.00179 0.00430 0.00012 149 3PZ 0.00041 -0.00173 0.00209 -0.00205 0.00177 150 4XX 0.00008 -0.00008 -0.00055 -0.00230 -0.00019 151 4YY -0.00003 -0.00033 -0.00005 -0.00142 -0.00003 152 4ZZ -0.00024 -0.00035 0.00000 -0.00131 -0.00039 153 4XY 0.00002 0.00003 -0.00064 -0.00059 0.00017 154 4XZ -0.00006 0.00017 0.00006 0.00018 -0.00001 155 4YZ -0.00028 -0.00007 -0.00021 -0.00132 -0.00016 156 20 O 1S -0.00252 0.00003 0.00038 -0.00239 -0.00040 157 2S 0.00539 0.00010 -0.00105 0.00425 0.00032 158 2PX -0.00053 0.00146 -0.00392 -0.04303 -0.00709 159 2PY 0.00903 0.00082 0.00067 0.00103 -0.00082 160 2PZ -0.00039 -0.00083 0.00297 0.03259 0.00411 161 3S 0.01044 -0.00062 -0.00216 0.01711 0.00387 162 3PX -0.00212 0.00134 -0.00261 -0.03878 -0.00823 163 3PY 0.00530 0.00076 0.00013 0.00031 -0.00031 164 3PZ 0.00268 -0.00103 0.00346 0.03012 0.00421 165 4XX -0.00088 0.00009 -0.00010 -0.00275 -0.00069 166 4YY -0.00030 0.00004 0.00005 -0.00045 -0.00012 167 4ZZ 0.00018 0.00015 -0.00011 0.00128 -0.00009 168 4XY 0.00009 -0.00003 0.00009 0.00141 0.00026 169 4XZ 0.00014 0.00002 -0.00004 0.00042 0.00002 170 4YZ 0.00048 -0.00002 0.00009 -0.00003 0.00013 171 21 C 1S 0.00032 -0.00034 0.00050 0.00186 -0.00057 172 2S -0.00250 0.00067 -0.00179 -0.00524 0.00022 173 2PX 0.00236 -0.00089 0.00226 0.00497 -0.00063 174 2PY -0.00310 -0.00109 0.00156 0.00104 -0.00155 175 2PZ 0.00527 0.00032 0.00002 0.00697 0.00135 176 3S -0.00318 0.00165 -0.00332 -0.01102 0.00436 177 3PX 0.00077 0.00030 -0.00055 0.00236 -0.00139 178 3PY -0.00099 -0.00028 0.00057 0.00142 -0.00024 179 3PZ 0.00220 -0.00027 0.00123 0.01152 0.00190 180 4XX -0.00032 -0.00023 0.00067 0.00161 -0.00012 181 4YY 0.00021 0.00009 -0.00031 -0.00023 0.00001 182 4ZZ 0.00022 0.00007 -0.00029 -0.00126 -0.00012 183 4XY -0.00011 -0.00002 0.00031 -0.00120 -0.00028 184 4XZ 0.00000 -0.00003 0.00015 0.00061 0.00025 185 4YZ 0.00036 0.00011 -0.00011 0.00132 0.00029 186 22 H 1S -0.00051 -0.00094 0.00273 0.00763 0.00022 187 2S 0.00036 -0.00200 0.00547 0.01683 0.00112 188 23 H 1S 0.00163 0.00063 -0.00138 -0.00488 -0.00007 189 2S 0.00218 0.00066 -0.00226 -0.01326 -0.00430 111 112 113 114 115 111 2PZ 0.39023 112 3S -0.02948 0.25009 113 3PX -0.07523 -0.00529 0.12000 114 3PY -0.02578 0.00772 0.02129 0.06236 115 3PZ 0.16792 -0.01274 -0.06577 -0.01395 0.09328 116 4XX -0.00344 -0.00562 0.00526 0.00006 -0.00248 117 4YY -0.00041 -0.00311 -0.00157 0.00297 0.00079 118 4ZZ -0.00256 -0.00246 -0.00263 -0.00301 0.00047 119 4XY -0.01075 0.00262 0.00016 -0.00038 -0.00330 120 4XZ -0.00218 0.00814 -0.00040 -0.00261 -0.00111 121 4YZ -0.01031 0.00707 -0.00159 0.00072 -0.00213 122 16 H 1S -0.18745 0.11510 -0.03241 -0.03914 -0.05970 123 2S -0.18083 0.05424 -0.01787 -0.02559 -0.05144 124 17 C 1S -0.00357 -0.00467 0.00094 -0.01400 -0.00371 125 2S 0.00086 0.03451 0.00532 0.04349 0.00938 126 2PX -0.08833 -0.00798 0.08531 -0.01553 -0.04784 127 2PY -0.00027 -0.12657 0.01486 -0.09113 0.01861 128 2PZ 0.08700 0.05758 -0.03723 0.01196 0.07389 129 3S 0.05751 -0.01751 -0.01593 0.01404 0.02529 130 3PX -0.03722 -0.01592 0.04726 -0.01988 -0.03341 131 3PY -0.01186 -0.01402 0.01987 -0.01363 0.00060 132 3PZ 0.07391 0.02529 -0.03342 -0.00056 0.04480 133 4XX -0.00017 -0.00630 -0.00086 -0.00383 0.00016 134 4YY 0.00049 0.01205 -0.00009 0.00269 -0.00090 135 4ZZ -0.00154 -0.00575 0.00114 -0.00260 -0.00105 136 4XY 0.00018 0.00225 -0.00623 -0.00083 0.00341 137 4XZ 0.00043 -0.00359 0.00029 -0.00186 0.00022 138 4YZ -0.01359 0.00428 0.00435 0.00192 -0.00545 139 18 H 1S 0.01320 -0.06039 -0.00249 -0.01989 -0.00278 140 2S 0.03941 -0.06761 -0.00572 -0.03824 0.00228 141 19 O 1S 0.00087 0.00079 -0.00142 0.00426 0.00192 142 2S 0.00027 -0.00745 -0.00210 -0.00988 -0.00330 143 2PX -0.00689 -0.01267 -0.00817 0.01627 -0.00864 144 2PY -0.00067 -0.03842 -0.01577 0.00470 -0.01122 145 2PZ 0.00446 0.04573 0.02055 -0.00924 0.01855 146 3S -0.01429 0.00169 0.02453 -0.01277 -0.01833 147 3PX -0.00372 -0.01067 -0.01123 0.01246 -0.00388 148 3PY -0.00182 -0.02534 -0.00766 0.00281 -0.00921 149 3PZ 0.00526 0.03139 0.01285 -0.00864 0.01390 150 4XX 0.00099 0.00069 -0.00147 0.00013 0.00156 151 4YY 0.00070 -0.00216 -0.00173 0.00044 0.00007 152 4ZZ 0.00115 -0.00044 -0.00103 -0.00032 0.00067 153 4XY -0.00032 0.00004 -0.00020 0.00066 -0.00002 154 4XZ 0.00009 -0.00101 -0.00032 -0.00012 -0.00034 155 4YZ 0.00089 0.00163 -0.00030 -0.00037 0.00151 156 20 O 1S 0.00198 -0.00543 -0.00314 -0.00232 0.00044 157 2S -0.00298 0.01364 0.00674 0.00621 0.00084 158 2PX 0.03015 -0.02272 -0.04386 -0.01548 0.02318 159 2PY -0.00200 -0.01674 -0.00766 -0.00398 -0.01235 160 2PZ -0.02205 0.01046 0.03158 0.00332 -0.02612 161 3S -0.01806 0.01896 0.01955 0.00641 -0.00832 162 3PX 0.03032 -0.01853 -0.03921 -0.01308 0.02231 163 3PY -0.00157 -0.01304 -0.00583 -0.00227 -0.00876 164 3PZ -0.01982 0.01212 0.02958 0.00470 -0.02174 165 4XX 0.00236 -0.00048 -0.00241 -0.00063 0.00160 166 4YY 0.00073 0.00033 -0.00017 0.00018 0.00088 167 4ZZ -0.00096 -0.00012 0.00105 0.00029 -0.00081 168 4XY -0.00123 0.00099 0.00170 0.00061 -0.00083 169 4XZ -0.00035 0.00059 0.00058 0.00016 -0.00001 170 4YZ 0.00002 0.00005 -0.00005 -0.00005 0.00032 171 21 C 1S -0.00048 0.00279 0.00243 -0.00033 -0.00011 172 2S 0.00168 -0.00557 -0.00495 0.00172 0.00178 173 2PX -0.00143 0.01184 0.00676 -0.00378 -0.00028 174 2PY 0.00200 0.00971 0.00404 -0.00215 0.00346 175 2PZ -0.00802 -0.00518 0.00459 0.00088 -0.00843 176 3S 0.00234 -0.00761 -0.00954 0.00352 0.00352 177 3PX -0.00356 0.00088 0.00233 -0.00134 -0.00239 178 3PY -0.00168 -0.00171 0.00068 -0.00043 -0.00243 179 3PZ -0.00961 0.00308 0.01175 0.00035 -0.00791 180 4XX -0.00048 0.00206 0.00194 -0.00033 -0.00015 181 4YY 0.00004 0.00078 0.00019 -0.00022 0.00015 182 4ZZ 0.00031 -0.00281 -0.00202 0.00041 -0.00013 183 4XY 0.00135 -0.00118 -0.00160 -0.00109 0.00084 184 4XZ -0.00047 -0.00047 0.00030 0.00028 -0.00039 185 4YZ -0.00148 -0.00189 0.00040 0.00074 -0.00206 186 22 H 1S -0.00253 0.01090 0.00930 -0.00200 -0.00084 187 2S -0.00554 0.01797 0.01861 -0.00257 -0.00354 188 23 H 1S 0.00086 -0.01206 -0.00795 0.00186 -0.00143 189 2S 0.00874 -0.01738 -0.01862 0.00055 0.00369 116 117 118 119 120 116 4XX 0.00092 117 4YY -0.00023 0.00114 118 4ZZ 0.00022 -0.00019 0.00089 119 4XY -0.00019 0.00000 0.00032 0.00095 120 4XZ -0.00007 -0.00048 0.00026 0.00017 0.00067 121 4YZ 0.00003 -0.00014 0.00011 0.00042 0.00028 122 16 H 1S -0.00192 -0.00406 0.00550 0.00785 0.00827 123 2S 0.00069 -0.00361 0.00646 0.00774 0.00607 124 17 C 1S 0.00249 -0.00695 0.00269 0.00016 0.00058 125 2S -0.00552 0.01218 -0.00612 0.00021 -0.00150 126 2PX 0.00010 0.00108 0.00091 0.01297 0.00061 127 2PY 0.00873 -0.00580 0.00925 -0.00145 0.00312 128 2PZ -0.00017 0.00051 -0.00156 -0.00018 0.00043 129 3S -0.00630 0.01205 -0.00574 -0.00225 -0.00359 130 3PX -0.00086 -0.00009 0.00114 0.00624 0.00029 131 3PY 0.00383 -0.00269 0.00259 -0.00083 0.00186 132 3PZ 0.00015 -0.00089 -0.00106 -0.00341 0.00022 133 4XX 0.00022 -0.00029 0.00036 0.00031 0.00000 134 4YY -0.00029 -0.00016 -0.00028 -0.00013 0.00023 135 4ZZ 0.00036 -0.00028 0.00033 -0.00028 0.00005 136 4XY -0.00031 0.00013 0.00028 0.00043 0.00005 137 4XZ 0.00000 0.00023 0.00005 -0.00005 0.00004 138 4YZ 0.00020 -0.00009 0.00003 0.00050 0.00011 139 18 H 1S 0.00081 0.00185 0.00080 -0.00512 -0.00002 140 2S 0.00160 -0.00152 0.00193 -0.00529 0.00049 141 19 O 1S 0.00007 -0.00006 -0.00013 0.00001 -0.00007 142 2S -0.00017 0.00022 0.00056 0.00003 0.00008 143 2PX 0.00235 -0.00167 -0.00254 -0.00170 -0.00035 144 2PY 0.00047 0.00014 0.00020 -0.00006 -0.00047 145 2PZ -0.00184 0.00100 0.00209 0.00139 0.00009 146 3S -0.00011 0.00019 0.00009 -0.00011 0.00016 147 3PX 0.00200 -0.00128 -0.00180 -0.00141 -0.00017 148 3PY 0.00036 0.00012 0.00005 -0.00014 -0.00034 149 3PZ -0.00202 0.00108 0.00199 0.00138 0.00012 150 4XX 0.00013 -0.00005 -0.00002 -0.00009 0.00000 151 4YY 0.00000 0.00002 0.00003 0.00000 -0.00002 152 4ZZ -0.00012 0.00001 0.00007 0.00009 0.00001 153 4XY 0.00009 -0.00007 -0.00009 -0.00006 0.00000 154 4XZ -0.00002 0.00001 0.00003 0.00001 -0.00002 155 4YZ -0.00002 0.00000 0.00006 0.00002 0.00001 156 20 O 1S 0.00000 -0.00004 0.00000 -0.00015 -0.00004 157 2S 0.00009 0.00004 -0.00011 0.00016 0.00009 158 2PX 0.00031 -0.00041 -0.00058 0.00003 -0.00051 159 2PY 0.00001 0.00024 0.00028 0.00001 -0.00026 160 2PZ -0.00068 0.00034 0.00066 -0.00025 0.00007 161 3S -0.00044 0.00028 0.00054 0.00178 0.00022 162 3PX 0.00021 -0.00031 -0.00046 -0.00025 -0.00043 163 3PY 0.00012 0.00018 0.00004 -0.00020 -0.00024 164 3PZ -0.00053 0.00030 0.00051 -0.00043 0.00015 165 4XX 0.00002 -0.00002 -0.00001 -0.00007 -0.00002 166 4YY 0.00002 -0.00002 -0.00004 -0.00007 0.00000 167 4ZZ 0.00007 -0.00002 -0.00003 -0.00009 0.00001 168 4XY -0.00003 0.00003 0.00003 0.00002 0.00002 169 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 170 4YZ -0.00003 0.00002 0.00000 0.00006 0.00000 171 21 C 1S -0.00014 -0.00001 -0.00005 0.00008 0.00009 172 2S 0.00027 -0.00017 0.00000 -0.00016 -0.00011 173 2PX -0.00038 0.00030 0.00020 0.00013 0.00022 174 2PY -0.00024 -0.00004 -0.00020 -0.00006 0.00024 175 2PZ -0.00017 0.00010 0.00011 0.00029 0.00014 176 3S 0.00052 -0.00031 -0.00026 -0.00027 -0.00021 177 3PX 0.00000 -0.00001 0.00012 0.00013 0.00011 178 3PY 0.00004 0.00003 -0.00003 -0.00009 0.00008 179 3PZ -0.00057 0.00029 0.00067 0.00046 0.00021 180 4XX -0.00011 0.00009 0.00013 0.00005 0.00004 181 4YY 0.00000 -0.00002 0.00000 -0.00001 -0.00002 182 4ZZ 0.00010 -0.00006 -0.00011 -0.00004 -0.00001 183 4XY -0.00006 0.00004 0.00008 0.00006 -0.00002 184 4XZ -0.00001 0.00002 0.00001 0.00002 0.00000 185 4YZ 0.00009 -0.00003 -0.00004 -0.00007 -0.00001 186 22 H 1S -0.00050 0.00037 0.00047 0.00021 0.00017 187 2S -0.00101 0.00070 0.00082 0.00047 0.00027 188 23 H 1S 0.00039 -0.00023 -0.00041 -0.00014 -0.00006 189 2S 0.00096 -0.00051 -0.00114 -0.00053 -0.00017 121 122 123 124 125 121 4YZ 0.00117 122 16 H 1S 0.01088 0.21693 123 2S 0.01063 0.17899 0.17164 124 17 C 1S 0.00018 0.01228 0.01464 2.05271 125 2S 0.00009 -0.02561 -0.02568 -0.06213 0.32496 126 2PX 0.00005 0.01875 0.03388 0.00133 0.00226 127 2PY 0.00023 0.04295 0.08635 -0.00053 -0.00162 128 2PZ 0.01358 0.01318 0.03935 -0.00083 0.00777 129 3S -0.00429 -0.06039 -0.06761 -0.16067 0.24764 130 3PX -0.00435 -0.00249 -0.00573 0.00664 -0.02275 131 3PY 0.00193 0.01989 0.03824 -0.00378 0.01621 132 3PZ 0.00545 -0.00279 0.00224 0.00494 -0.01460 133 4XX -0.00020 0.00081 0.00160 -0.01431 -0.00947 134 4YY 0.00009 0.00186 -0.00151 -0.01700 -0.00308 135 4ZZ -0.00003 0.00079 0.00192 -0.01612 -0.00534 136 4XY 0.00050 0.00512 0.00529 0.00088 -0.00123 137 4XZ -0.00011 -0.00002 0.00048 -0.00455 0.00944 138 4YZ 0.00081 0.00716 0.00783 0.00203 -0.00343 139 18 H 1S -0.00716 -0.02223 -0.02568 -0.06016 0.11224 140 2S -0.00783 -0.02568 -0.03291 -0.01303 0.02496 141 19 O 1S 0.00018 0.00019 0.00148 0.00003 0.00038 142 2S -0.00030 0.00028 -0.00269 0.00010 -0.00105 143 2PX 0.00253 0.00314 0.00740 0.00146 -0.00392 144 2PY 0.00051 -0.00017 -0.00120 -0.00082 -0.00067 145 2PZ -0.00235 -0.00405 -0.00151 -0.00083 0.00297 146 3S -0.00123 -0.00398 -0.00954 -0.00062 -0.00216 147 3PX 0.00239 0.00455 0.00835 0.00134 -0.00261 148 3PY 0.00031 -0.00078 -0.00169 -0.00076 -0.00013 149 3PZ -0.00209 -0.00269 -0.00183 -0.00103 0.00346 150 4XX 0.00014 0.00028 0.00063 0.00009 -0.00010 151 4YY 0.00005 0.00012 0.00018 0.00004 0.00005 152 4ZZ -0.00008 0.00003 -0.00002 0.00015 -0.00011 153 4XY 0.00010 0.00020 0.00051 0.00003 -0.00009 154 4XZ -0.00002 -0.00012 -0.00021 0.00002 -0.00004 155 4YZ -0.00002 0.00002 0.00026 0.00002 -0.00009 156 20 O 1S 0.00002 -0.00010 -0.00077 0.00025 -0.00140 157 2S 0.00007 0.00005 0.00190 -0.00129 0.00318 158 2PX -0.00033 -0.00034 -0.00462 0.00317 -0.01246 159 2PY -0.00006 -0.00008 -0.00423 -0.00082 -0.00223 160 2PZ -0.00020 -0.00141 -0.00298 -0.00061 0.00105 161 3S -0.00067 0.00234 0.00493 0.00114 0.00790 162 3PX -0.00026 -0.00114 -0.00489 0.00189 -0.01051 163 3PY 0.00007 -0.00026 -0.00317 -0.00093 -0.00179 164 3PZ -0.00008 -0.00126 -0.00198 -0.00173 0.00209 165 4XX 0.00004 -0.00010 -0.00028 -0.00008 -0.00055 166 4YY 0.00003 -0.00015 0.00000 -0.00033 -0.00005 167 4ZZ 0.00008 0.00007 0.00022 -0.00035 0.00000 168 4XY 0.00001 0.00012 0.00030 -0.00003 0.00064 169 4XZ 0.00001 0.00005 0.00015 0.00017 0.00006 170 4YZ -0.00005 -0.00001 -0.00001 0.00007 0.00021 171 21 C 1S -0.00010 0.00003 -0.00020 -0.00034 0.00050 172 2S 0.00026 0.00031 0.00145 0.00067 -0.00179 173 2PX -0.00037 -0.00016 -0.00178 -0.00090 0.00227 174 2PY -0.00019 -0.00010 -0.00108 0.00109 -0.00156 175 2PZ -0.00024 0.00118 0.00027 0.00031 0.00003 176 3S 0.00048 0.00015 0.00175 0.00165 -0.00332 177 3PX -0.00014 0.00114 0.00061 0.00030 -0.00055 178 3PY 0.00011 0.00068 0.00008 0.00028 -0.00057 179 3PZ -0.00057 0.00049 0.00034 -0.00027 0.00123 180 4XX -0.00009 -0.00009 -0.00015 -0.00023 0.00067 181 4YY -0.00002 -0.00008 -0.00005 0.00009 -0.00031 182 4ZZ 0.00009 0.00028 0.00025 0.00007 -0.00029 183 4XY -0.00010 -0.00019 -0.00050 0.00002 -0.00031 184 4XZ -0.00001 -0.00003 -0.00001 -0.00003 0.00015 185 4YZ 0.00012 0.00017 0.00019 -0.00011 0.00011 186 22 H 1S -0.00044 -0.00069 -0.00122 -0.00094 0.00273 187 2S -0.00086 -0.00180 -0.00266 -0.00199 0.00547 188 23 H 1S 0.00038 0.00108 0.00093 0.00063 -0.00138 189 2S 0.00089 0.00129 0.00051 0.00066 -0.00226 126 127 128 129 130 126 2PX 0.36896 127 2PY -0.00010 0.41337 128 2PZ 0.03332 0.00266 0.39023 129 3S -0.01951 -0.01123 -0.02946 0.25010 130 3PX 0.18142 -0.01276 -0.07522 -0.00529 0.12001 131 3PY -0.01324 0.13843 0.02579 -0.00773 -0.02133 132 3PZ -0.05968 0.00573 0.16789 -0.01273 -0.06576 133 4XX 0.00801 0.00592 -0.00344 -0.00562 0.00526 134 4YY -0.00427 -0.01307 -0.00039 -0.00312 -0.00157 135 4ZZ -0.00689 0.01026 -0.00258 -0.00245 -0.00264 136 4XY 0.00497 0.00025 0.01075 -0.00261 -0.00016 137 4XZ -0.00068 0.00920 -0.00219 0.00814 -0.00040 138 4YZ 0.00948 -0.00194 0.01031 -0.00706 0.00159 139 18 H 1S -0.13262 0.13070 -0.18754 0.11509 -0.03241 140 2S -0.12148 0.11779 -0.18092 0.05423 -0.01788 141 19 O 1S -0.00238 0.00041 0.00198 -0.00543 -0.00314 142 2S 0.00425 -0.00032 -0.00298 0.01365 0.00674 143 2PX -0.04303 0.00711 0.03014 -0.02271 -0.04386 144 2PY -0.00103 -0.00081 0.00201 0.01673 0.00766 145 2PZ 0.03260 -0.00412 -0.02205 0.01044 0.03158 146 3S 0.01710 -0.00387 -0.01805 0.01896 0.01954 147 3PX -0.03879 0.00825 0.03031 -0.01852 -0.03921 148 3PY -0.00032 -0.00031 0.00157 0.01304 0.00582 149 3PZ 0.03013 -0.00422 -0.01982 0.01211 0.02958 150 4XX -0.00275 0.00069 0.00236 -0.00048 -0.00241 151 4YY -0.00045 0.00012 0.00073 0.00033 -0.00017 152 4ZZ 0.00128 0.00009 -0.00096 -0.00011 0.00105 153 4XY -0.00141 0.00026 0.00123 -0.00098 -0.00170 154 4XZ 0.00042 -0.00002 -0.00035 0.00059 0.00058 155 4YZ 0.00003 0.00013 -0.00002 -0.00005 0.00005 156 20 O 1S -0.00322 -0.00047 0.00087 0.00079 -0.00142 157 2S 0.00264 0.00153 0.00027 -0.00745 -0.00210 158 2PX -0.00852 -0.00185 -0.00690 -0.01265 -0.00816 159 2PY -0.00006 0.00070 0.00067 0.03845 0.01578 160 2PZ 0.00172 -0.00194 0.00447 0.04570 0.02053 161 3S 0.03875 0.00181 -0.01430 0.00170 0.02454 162 3PX -0.01370 -0.00022 -0.00372 -0.01066 -0.01122 163 3PY -0.00431 0.00012 0.00182 0.02536 0.00766 164 3PZ -0.00205 -0.00177 0.00526 0.03136 0.01283 165 4XX -0.00230 0.00019 0.00099 0.00069 -0.00147 166 4YY -0.00142 0.00003 0.00070 -0.00216 -0.00173 167 4ZZ -0.00131 0.00040 0.00115 -0.00044 -0.00103 168 4XY 0.00059 0.00017 0.00032 -0.00004 0.00020 169 4XZ 0.00018 0.00001 0.00009 -0.00101 -0.00032 170 4YZ 0.00132 -0.00016 -0.00089 -0.00163 0.00030 171 21 C 1S 0.00186 0.00057 -0.00048 0.00279 0.00243 172 2S -0.00524 -0.00021 0.00168 -0.00557 -0.00496 173 2PX 0.00497 0.00063 -0.00143 0.01185 0.00676 174 2PY -0.00104 -0.00156 -0.00200 -0.00972 -0.00404 175 2PZ 0.00697 -0.00135 -0.00801 -0.00517 0.00460 176 3S -0.01102 -0.00436 0.00235 -0.00761 -0.00955 177 3PX 0.00236 0.00139 -0.00356 0.00088 0.00233 178 3PY -0.00142 -0.00024 0.00168 0.00171 -0.00068 179 3PZ 0.01152 -0.00191 -0.00960 0.00307 0.01175 180 4XX 0.00161 0.00012 -0.00048 0.00205 0.00194 181 4YY -0.00023 -0.00001 0.00004 0.00078 0.00019 182 4ZZ -0.00126 0.00012 0.00031 -0.00281 -0.00202 183 4XY 0.00120 -0.00028 -0.00135 0.00118 0.00160 184 4XZ 0.00061 -0.00025 -0.00047 -0.00047 0.00030 185 4YZ -0.00132 0.00029 0.00148 0.00189 -0.00040 186 22 H 1S 0.00763 -0.00023 -0.00253 0.01089 0.00930 187 2S 0.01683 -0.00112 -0.00554 0.01796 0.01861 188 23 H 1S -0.00488 0.00007 0.00086 -0.01206 -0.00794 189 2S -0.01326 0.00431 0.00874 -0.01736 -0.01862 131 132 133 134 135 131 3PY 0.06237 132 3PZ 0.01396 0.09326 133 4XX -0.00007 -0.00248 0.00092 134 4YY -0.00297 0.00080 -0.00023 0.00114 135 4ZZ 0.00301 0.00046 0.00022 -0.00019 0.00089 136 4XY -0.00037 0.00330 0.00019 0.00000 -0.00032 137 4XZ 0.00260 -0.00111 -0.00007 -0.00048 0.00026 138 4YZ 0.00073 0.00212 -0.00003 0.00014 -0.00011 139 18 H 1S 0.03910 -0.05973 -0.00192 -0.00408 0.00551 140 2S 0.02556 -0.05145 0.00069 -0.00363 0.00648 141 19 O 1S 0.00232 0.00043 0.00000 -0.00004 0.00000 142 2S -0.00621 0.00085 0.00009 0.00004 -0.00011 143 2PX 0.01549 0.02317 0.00031 -0.00041 -0.00058 144 2PY -0.00396 0.01235 -0.00001 -0.00024 -0.00028 145 2PZ -0.00332 -0.02613 -0.00068 0.00034 0.00066 146 3S -0.00641 -0.00830 -0.00044 0.00028 0.00054 147 3PX 0.01308 0.02230 0.00021 -0.00031 -0.00046 148 3PY -0.00226 0.00876 -0.00012 -0.00018 -0.00004 149 3PZ -0.00470 -0.02175 -0.00053 0.00031 0.00051 150 4XX 0.00063 0.00160 0.00002 -0.00002 -0.00001 151 4YY -0.00018 0.00089 0.00002 -0.00002 -0.00004 152 4ZZ -0.00029 -0.00081 0.00007 -0.00002 -0.00003 153 4XY 0.00061 0.00083 0.00003 -0.00003 -0.00003 154 4XZ -0.00016 -0.00001 0.00001 0.00000 0.00000 155 4YZ -0.00005 -0.00032 0.00003 -0.00002 0.00000 156 20 O 1S -0.00426 0.00192 0.00007 -0.00006 -0.00013 157 2S 0.00988 -0.00330 -0.00017 0.00022 0.00056 158 2PX -0.01628 -0.00863 0.00236 -0.00167 -0.00253 159 2PY 0.00470 0.01123 -0.00047 -0.00014 -0.00020 160 2PZ 0.00926 0.01853 -0.00184 0.00100 0.00209 161 3S 0.01276 -0.01834 -0.00011 0.00019 0.00009 162 3PX -0.01247 -0.00387 0.00200 -0.00128 -0.00180 163 3PY 0.00282 0.00922 -0.00036 -0.00012 -0.00005 164 3PZ 0.00865 0.01389 -0.00202 0.00108 0.00199 165 4XX -0.00013 0.00156 0.00013 -0.00005 -0.00002 166 4YY -0.00044 0.00006 0.00000 0.00002 0.00003 167 4ZZ 0.00032 0.00067 -0.00012 0.00001 0.00007 168 4XY 0.00066 0.00002 -0.00009 0.00007 0.00009 169 4XZ 0.00012 -0.00034 -0.00002 0.00001 0.00003 170 4YZ -0.00037 -0.00151 0.00002 0.00000 -0.00006 171 21 C 1S 0.00033 -0.00011 -0.00014 -0.00001 -0.00005 172 2S -0.00172 0.00179 0.00027 -0.00017 0.00000 173 2PX 0.00378 -0.00028 -0.00038 0.00030 0.00020 174 2PY -0.00215 -0.00346 0.00024 0.00004 0.00020 175 2PZ -0.00088 -0.00842 -0.00017 0.00010 0.00011 176 3S -0.00351 0.00353 0.00052 -0.00031 -0.00026 177 3PX 0.00134 -0.00239 0.00000 -0.00001 0.00012 178 3PY -0.00042 0.00243 -0.00004 -0.00003 0.00003 179 3PZ -0.00035 -0.00791 -0.00058 0.00029 0.00067 180 4XX 0.00033 -0.00015 -0.00011 0.00009 0.00013 181 4YY 0.00022 0.00015 0.00000 -0.00002 0.00000 182 4ZZ -0.00042 -0.00013 0.00010 -0.00006 -0.00011 183 4XY -0.00109 -0.00084 0.00006 -0.00004 -0.00008 184 4XZ -0.00028 -0.00039 -0.00001 0.00002 0.00001 185 4YZ 0.00074 0.00206 -0.00009 0.00003 0.00004 186 22 H 1S 0.00200 -0.00085 -0.00050 0.00037 0.00047 187 2S 0.00257 -0.00354 -0.00101 0.00070 0.00082 188 23 H 1S -0.00186 -0.00143 0.00039 -0.00023 -0.00041 189 2S -0.00056 0.00370 0.00096 -0.00051 -0.00114 136 137 138 139 140 136 4XY 0.00095 137 4XZ -0.00017 0.00067 138 4YZ 0.00042 -0.00028 0.00117 139 18 H 1S -0.00785 0.00828 -0.01087 0.21693 140 2S -0.00773 0.00608 -0.01062 0.17899 0.17164 141 19 O 1S 0.00015 -0.00004 -0.00002 -0.00010 -0.00077 142 2S -0.00016 0.00009 -0.00007 0.00005 0.00190 143 2PX -0.00003 -0.00051 0.00033 -0.00034 -0.00462 144 2PY 0.00001 0.00026 -0.00006 0.00008 0.00423 145 2PZ 0.00025 0.00007 0.00020 -0.00141 -0.00298 146 3S -0.00178 0.00022 0.00067 0.00234 0.00493 147 3PX 0.00025 -0.00043 0.00025 -0.00114 -0.00489 148 3PY -0.00020 0.00024 0.00007 0.00026 0.00316 149 3PZ 0.00043 0.00015 0.00008 -0.00126 -0.00198 150 4XX 0.00007 -0.00002 -0.00004 -0.00010 -0.00028 151 4YY 0.00007 0.00000 -0.00003 -0.00015 0.00000 152 4ZZ 0.00009 0.00001 -0.00008 0.00007 0.00022 153 4XY 0.00002 -0.00002 0.00001 -0.00012 -0.00030 154 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00015 155 4YZ 0.00006 0.00000 -0.00005 0.00001 0.00001 156 20 O 1S -0.00001 -0.00007 -0.00018 0.00019 0.00148 157 2S -0.00003 0.00008 0.00030 0.00028 -0.00269 158 2PX 0.00170 -0.00035 -0.00253 0.00315 0.00741 159 2PY -0.00006 0.00047 0.00051 0.00017 0.00120 160 2PZ -0.00139 0.00009 0.00235 -0.00405 -0.00151 161 3S 0.00011 0.00016 0.00123 -0.00398 -0.00954 162 3PX 0.00141 -0.00017 -0.00239 0.00455 0.00836 163 3PY -0.00014 0.00034 0.00031 0.00079 0.00169 164 3PZ -0.00138 0.00012 0.00209 -0.00269 -0.00184 165 4XX 0.00009 0.00000 -0.00014 0.00028 0.00063 166 4YY 0.00000 -0.00002 -0.00005 0.00012 0.00018 167 4ZZ -0.00009 0.00001 0.00008 0.00003 -0.00002 168 4XY -0.00006 0.00000 0.00010 -0.00020 -0.00051 169 4XZ -0.00001 -0.00002 0.00002 -0.00012 -0.00021 170 4YZ 0.00002 -0.00001 -0.00002 -0.00002 -0.00026 171 21 C 1S -0.00008 0.00009 0.00010 0.00003 -0.00020 172 2S 0.00016 -0.00011 -0.00026 0.00031 0.00145 173 2PX -0.00013 0.00023 0.00037 -0.00016 -0.00178 174 2PY -0.00006 -0.00024 -0.00018 0.00010 0.00108 175 2PZ -0.00029 0.00014 0.00024 0.00118 0.00026 176 3S 0.00027 -0.00021 -0.00048 0.00014 0.00175 177 3PX -0.00013 0.00011 0.00014 0.00114 0.00061 178 3PY -0.00009 -0.00008 0.00011 -0.00068 -0.00008 179 3PZ -0.00046 0.00021 0.00057 0.00049 0.00033 180 4XX -0.00005 0.00004 0.00009 -0.00009 -0.00015 181 4YY 0.00001 -0.00002 0.00002 -0.00008 -0.00005 182 4ZZ 0.00004 -0.00001 -0.00009 0.00028 0.00025 183 4XY 0.00006 0.00002 -0.00010 0.00019 0.00050 184 4XZ -0.00002 0.00000 0.00001 -0.00003 -0.00001 185 4YZ -0.00007 0.00001 0.00012 -0.00017 -0.00019 186 22 H 1S -0.00021 0.00017 0.00044 -0.00069 -0.00122 187 2S -0.00047 0.00027 0.00086 -0.00180 -0.00266 188 23 H 1S 0.00014 -0.00006 -0.00038 0.00108 0.00093 189 2S 0.00053 -0.00017 -0.00089 0.00129 0.00051 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.17799 0.50359 143 2PX -0.01252 0.02852 0.64790 144 2PY 0.03972 -0.07463 -0.02589 0.66559 145 2PZ -0.00479 0.00377 -0.13781 -0.04103 0.71653 146 3S -0.24523 0.59250 0.04947 -0.21997 0.05276 147 3PX -0.00938 0.02094 0.40598 -0.03491 -0.15868 148 3PY 0.02572 -0.04921 -0.03540 0.42232 -0.03771 149 3PZ -0.00453 0.00465 -0.14599 -0.04621 0.46284 150 4XX -0.01520 -0.00285 -0.01349 -0.00530 0.00322 151 4YY -0.01267 -0.00833 0.00249 0.04105 -0.00244 152 4ZZ -0.01397 -0.00547 0.00534 -0.00589 -0.00732 153 4XY -0.00150 0.00344 0.02796 -0.00808 -0.00450 154 4XZ -0.00371 0.00792 -0.00237 0.00090 -0.00743 155 4YZ -0.00140 0.00292 -0.00402 -0.00308 0.02923 156 20 O 1S 0.00092 -0.00175 -0.00451 0.01104 -0.00933 157 2S -0.00175 0.00434 0.00772 -0.02887 0.01776 158 2PX -0.00451 0.00770 0.00552 0.00090 -0.01624 159 2PY -0.01105 0.02888 -0.00095 0.13550 -0.00576 160 2PZ -0.00933 0.01775 -0.01625 0.00571 0.00705 161 3S -0.01294 0.02675 0.03677 -0.05939 0.07075 162 3PX -0.00662 0.01437 0.00624 0.00132 -0.00569 163 3PY -0.00454 0.01242 -0.00194 0.10449 -0.01086 164 3PZ -0.01028 0.02059 -0.00999 0.00172 0.01676 165 4XX 0.00031 -0.00032 -0.00140 -0.00226 -0.00269 166 4YY 0.00035 -0.00120 0.00051 0.00223 0.00072 167 4ZZ -0.00024 0.00068 -0.00158 -0.00197 -0.00342 168 4XY 0.00079 -0.00193 -0.00037 -0.00332 0.00069 169 4XZ 0.00022 -0.00068 -0.00132 -0.00299 -0.00071 170 4YZ 0.00075 -0.00177 0.00020 -0.00195 -0.00060 171 21 C 1S 0.00354 -0.00656 -0.02522 -0.05977 -0.02422 172 2S -0.00182 0.00256 0.05123 0.13131 0.04939 173 2PX 0.01529 -0.03724 -0.05306 -0.13975 -0.05323 174 2PY 0.02798 -0.06680 -0.12285 -0.22007 -0.13956 175 2PZ 0.01501 -0.03598 -0.05819 -0.14522 -0.05259 176 3S 0.02924 -0.07391 0.03113 0.09642 0.02269 177 3PX -0.00403 0.00862 0.00241 -0.05244 -0.04078 178 3PY 0.00234 -0.00202 -0.04748 -0.01940 -0.06256 179 3PZ -0.00333 0.00686 -0.06071 -0.05204 0.03543 180 4XX 0.00248 -0.00540 -0.02408 0.00101 0.00833 181 4YY -0.00616 0.01472 0.01377 -0.00403 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 0.00108 -0.02693 183 4XY -0.00391 0.00924 -0.00691 0.01985 0.01748 184 4XZ -0.00149 0.00368 -0.00134 0.01285 -0.00133 185 4YZ -0.00458 0.01106 0.01703 0.02152 -0.00889 186 22 H 1S 0.01026 -0.02490 -0.06499 -0.01387 0.02891 187 2S 0.00570 -0.01482 -0.11691 -0.03139 0.07567 188 23 H 1S 0.00889 -0.02014 0.02515 -0.01453 -0.07388 189 2S 0.00532 -0.01017 0.08191 -0.02792 -0.15915 146 147 148 149 150 146 3S 0.75617 147 3PX 0.03232 0.26577 148 3PY -0.14004 -0.03229 0.26977 149 3PZ 0.04138 -0.13778 -0.03461 0.30853 150 4XX -0.00421 -0.00786 -0.00286 0.00301 0.00104 151 4YY -0.01835 0.00029 0.02559 -0.00327 -0.00033 152 4ZZ -0.00646 0.00401 -0.00371 -0.00472 0.00002 153 4XY 0.00490 0.01726 -0.00594 -0.00505 -0.00037 154 4XZ 0.00741 -0.00077 0.00087 -0.00425 0.00009 155 4YZ 0.00413 -0.00508 -0.00252 0.01812 0.00023 156 20 O 1S -0.01295 -0.00662 0.00453 -0.01028 0.00031 157 2S 0.02676 0.01437 -0.01240 0.02059 -0.00032 158 2PX 0.03678 0.00623 0.00191 -0.00999 -0.00140 159 2PY 0.05942 -0.00136 0.10449 -0.00175 0.00226 160 2PZ 0.07069 -0.00568 0.01083 0.01676 -0.00269 161 3S 0.08395 0.02852 -0.02903 0.05955 -0.00148 162 3PX 0.02853 0.00658 0.00114 -0.00632 -0.00031 163 3PY 0.02905 -0.00116 0.07829 -0.00619 0.00118 164 3PZ 0.05951 -0.00632 0.00617 0.02065 -0.00183 165 4XX -0.00148 -0.00031 -0.00118 -0.00184 0.00050 166 4YY -0.00514 -0.00009 0.00014 -0.00021 -0.00026 167 4ZZ 0.00135 -0.00074 -0.00094 -0.00230 -0.00004 168 4XY -0.00244 0.00008 -0.00244 0.00041 -0.00010 169 4XZ -0.00058 -0.00070 -0.00179 -0.00023 0.00005 170 4YZ -0.00257 -0.00036 -0.00155 -0.00015 0.00000 171 21 C 1S 0.02100 -0.00729 -0.03520 -0.00646 0.00031 172 2S -0.05475 0.01638 0.07588 0.01411 -0.00092 173 2PX -0.02476 -0.03744 -0.08010 -0.01329 0.00985 174 2PY -0.03596 -0.04928 -0.13396 -0.06659 0.00249 175 2PZ -0.02663 -0.01731 -0.08591 -0.03963 0.00036 176 3S -0.13767 0.00866 0.05610 -0.00201 0.00126 177 3PX 0.01707 0.00190 -0.03031 -0.02002 0.00281 178 3PY 0.00630 -0.02068 -0.00873 -0.03359 0.00040 179 3PZ 0.01928 -0.03707 -0.03010 0.02611 0.00025 180 4XX -0.00775 -0.01643 0.00129 0.00818 0.00094 181 4YY 0.02323 0.00749 -0.00299 0.00990 -0.00058 182 4ZZ -0.00867 0.00797 0.00068 -0.01913 -0.00039 183 4XY 0.00750 -0.00702 0.01253 0.01067 0.00007 184 4XZ 0.00155 -0.00098 0.00776 -0.00087 -0.00035 185 4YZ 0.00926 0.01035 0.01360 -0.00787 -0.00048 186 22 H 1S -0.04017 -0.05426 -0.00601 0.03094 0.00638 187 2S -0.01086 -0.08762 -0.01562 0.06849 0.00588 188 23 H 1S -0.04560 0.02839 -0.00975 -0.06367 -0.00188 189 2S -0.02894 0.07369 -0.01833 -0.12026 -0.00272 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00023 0.00079 153 4XY -0.00030 0.00034 0.00161 154 4XZ -0.00005 0.00011 -0.00008 0.00045 155 4YZ -0.00015 -0.00019 0.00006 -0.00028 0.00151 156 20 O 1S 0.00035 -0.00024 -0.00079 0.00022 -0.00075 157 2S -0.00120 0.00068 0.00193 -0.00068 0.00177 158 2PX 0.00051 -0.00158 0.00037 -0.00132 -0.00020 159 2PY -0.00223 0.00197 -0.00332 0.00299 -0.00194 160 2PZ 0.00073 -0.00341 -0.00069 -0.00072 0.00060 161 3S -0.00513 0.00135 0.00244 -0.00058 0.00258 162 3PX -0.00009 -0.00074 -0.00008 -0.00070 0.00036 163 3PY -0.00014 0.00094 -0.00244 0.00179 -0.00155 164 3PZ -0.00021 -0.00229 -0.00041 -0.00023 0.00015 165 4XX -0.00026 -0.00004 0.00010 0.00005 0.00000 166 4YY 0.00085 -0.00029 0.00011 -0.00015 0.00014 167 4ZZ -0.00029 0.00025 -0.00002 0.00008 -0.00004 168 4XY -0.00011 0.00002 -0.00029 -0.00001 -0.00012 169 4XZ -0.00015 0.00008 0.00001 0.00004 -0.00002 170 4YZ -0.00014 0.00004 -0.00012 0.00002 -0.00034 171 21 C 1S -0.00712 0.00033 -0.00305 -0.00130 -0.00368 172 2S 0.01322 -0.00064 0.00577 0.00169 0.00687 173 2PX -0.01103 -0.00019 0.00350 0.00298 -0.00514 174 2PY -0.01051 0.00109 -0.00262 -0.00092 -0.00522 175 2PZ -0.01121 0.00932 -0.00410 0.00265 0.00220 176 3S 0.00987 0.00118 0.00446 0.00061 0.00523 177 3PX -0.00395 -0.00003 0.00214 0.00170 -0.00267 178 3PY -0.00112 -0.00049 -0.00188 0.00024 -0.00254 179 3PZ -0.00408 0.00221 -0.00299 0.00123 0.00263 180 4XX -0.00003 -0.00048 -0.00079 0.00011 0.00001 181 4YY -0.00031 -0.00042 0.00053 -0.00031 0.00060 182 4ZZ 0.00013 0.00081 0.00004 0.00027 -0.00083 183 4XY 0.00082 -0.00036 -0.00053 0.00012 0.00065 184 4XZ 0.00098 -0.00037 -0.00029 -0.00004 -0.00020 185 4YZ 0.00102 -0.00007 0.00044 0.00032 -0.00038 186 22 H 1S -0.00046 -0.00214 0.00192 0.00194 0.00018 187 2S -0.00281 -0.00286 -0.00179 0.00098 0.00080 188 23 H 1S 0.00010 0.00617 0.00032 0.00215 0.00169 189 2S -0.00145 0.00636 0.00176 0.00178 -0.00307 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.17799 0.50359 158 2PX -0.01250 0.02849 0.64790 159 2PY -0.03973 0.07464 0.02585 0.66563 160 2PZ -0.00478 0.00375 -0.13784 0.04100 0.71650 161 3S -0.24522 0.59249 0.04938 0.22001 0.05271 162 3PX -0.00937 0.02092 0.40598 0.03486 -0.15872 163 3PY -0.02573 0.04922 0.03536 0.42236 0.03767 164 3PZ -0.00453 0.00463 -0.14602 0.04617 0.46280 165 4XX -0.01520 -0.00285 -0.01348 0.00530 0.00322 166 4YY -0.01267 -0.00834 0.00249 -0.04105 -0.00245 167 4ZZ -0.01397 -0.00547 0.00533 0.00589 -0.00731 168 4XY 0.00150 -0.00343 -0.02796 -0.00807 0.00450 169 4XZ -0.00372 0.00792 -0.00236 -0.00090 -0.00742 170 4YZ 0.00139 -0.00292 0.00402 -0.00307 -0.02923 171 21 C 1S 0.00354 -0.00656 -0.02524 0.05975 -0.02424 172 2S -0.00182 0.00256 0.05127 -0.13128 0.04943 173 2PX 0.01530 -0.03726 -0.05314 0.13978 -0.05332 174 2PY -0.02798 0.06678 0.12288 -0.21989 0.13959 175 2PZ 0.01502 -0.03600 -0.05828 0.14525 -0.05268 176 3S 0.02924 -0.07391 0.03116 -0.09640 0.02272 177 3PX -0.00403 0.00862 0.00239 0.05243 -0.04083 178 3PY -0.00234 0.00203 0.04747 -0.01933 0.06257 179 3PZ -0.00333 0.00686 -0.06074 0.05204 0.03538 180 4XX 0.00248 -0.00540 -0.02408 -0.00103 0.00834 181 4YY -0.00615 0.01471 0.01377 0.00406 0.01598 182 4ZZ 0.00216 -0.00417 0.00782 -0.00110 -0.02693 183 4XY 0.00391 -0.00924 0.00689 0.01984 -0.01749 184 4XZ -0.00149 0.00368 -0.00134 -0.01287 -0.00132 185 4YZ 0.00458 -0.01106 -0.01704 0.02151 0.00887 186 22 H 1S 0.01026 -0.02490 -0.06500 0.01386 0.02890 187 2S 0.00569 -0.01482 -0.11693 0.03138 0.07567 188 23 H 1S 0.00889 -0.02014 0.02515 0.01451 -0.07389 189 2S 0.00532 -0.01017 0.08190 0.02790 -0.15915 161 162 163 164 165 161 3S 0.75617 162 3PX 0.03226 0.26577 163 3PY 0.14007 0.03225 0.26982 164 3PZ 0.04135 -0.13781 0.03457 0.30849 165 4XX -0.00421 -0.00785 0.00286 0.00301 0.00104 166 4YY -0.01836 0.00029 -0.02560 -0.00326 -0.00033 167 4ZZ -0.00646 0.00401 0.00371 -0.00472 0.00002 168 4XY -0.00490 -0.01726 -0.00593 0.00506 0.00037 169 4XZ 0.00741 -0.00077 -0.00087 -0.00424 0.00009 170 4YZ -0.00413 0.00508 -0.00252 -0.01812 -0.00023 171 21 C 1S 0.02100 -0.00730 0.03520 -0.00647 0.00031 172 2S -0.05475 0.01640 -0.07587 0.01413 -0.00092 173 2PX -0.02477 -0.03748 0.08013 -0.01333 0.00985 174 2PY 0.03595 0.04931 -0.13387 0.06661 -0.00249 175 2PZ -0.02665 -0.01735 0.08593 -0.03967 0.00035 176 3S -0.13767 0.00868 -0.05609 -0.00199 0.00126 177 3PX 0.01707 0.00190 0.03030 -0.02005 0.00281 178 3PY -0.00629 0.02067 -0.00870 0.03359 -0.00039 179 3PZ 0.01928 -0.03709 0.03010 0.02609 0.00025 180 4XX -0.00775 -0.01644 -0.00130 0.00819 0.00094 181 4YY 0.02322 0.00749 0.00301 0.00990 -0.00058 182 4ZZ -0.00867 0.00798 -0.00069 -0.01914 -0.00039 183 4XY -0.00751 0.00700 0.01253 -0.01068 -0.00007 184 4XZ 0.00155 -0.00098 -0.00777 -0.00087 -0.00035 185 4YZ -0.00927 -0.01035 0.01360 0.00786 0.00048 186 22 H 1S -0.04016 -0.05426 0.00600 0.03094 0.00638 187 2S -0.01084 -0.08764 0.01561 0.06849 0.00588 188 23 H 1S -0.04561 0.02840 0.00974 -0.06367 -0.00188 189 2S -0.02896 0.07369 0.01832 -0.12025 -0.00272 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00023 0.00079 168 4XY 0.00030 -0.00034 0.00161 169 4XZ -0.00005 0.00011 0.00008 0.00045 170 4YZ 0.00015 0.00019 0.00006 0.00028 0.00151 171 21 C 1S -0.00712 0.00033 0.00305 -0.00130 0.00368 172 2S 0.01321 -0.00064 -0.00578 0.00169 -0.00688 173 2PX -0.01103 -0.00019 -0.00349 0.00298 0.00514 174 2PY 0.01050 -0.00109 -0.00263 0.00092 -0.00522 175 2PZ -0.01121 0.00932 0.00410 0.00265 -0.00219 176 3S 0.00986 0.00118 -0.00446 0.00062 -0.00523 177 3PX -0.00395 -0.00003 -0.00213 0.00170 0.00268 178 3PY 0.00111 0.00049 -0.00188 -0.00024 -0.00254 179 3PZ -0.00408 0.00221 0.00299 0.00123 -0.00263 180 4XX -0.00003 -0.00048 0.00079 0.00011 -0.00001 181 4YY -0.00031 -0.00042 -0.00053 -0.00031 -0.00060 182 4ZZ 0.00013 0.00081 -0.00004 0.00027 0.00083 183 4XY -0.00082 0.00036 -0.00053 -0.00012 0.00065 184 4XZ 0.00098 -0.00037 0.00029 -0.00004 0.00020 185 4YZ -0.00102 0.00007 0.00044 -0.00032 -0.00038 186 22 H 1S -0.00047 -0.00214 -0.00191 0.00194 -0.00018 187 2S -0.00281 -0.00286 0.00179 0.00098 -0.00080 188 23 H 1S 0.00010 0.00617 -0.00032 0.00215 -0.00169 189 2S -0.00145 0.00636 -0.00176 0.00178 0.00307 171 172 173 174 175 171 21 C 1S 2.04979 172 2S -0.06512 0.34291 173 2PX -0.01454 0.02587 0.42805 174 2PY 0.00000 0.00001 0.00001 0.29270 175 2PZ -0.01514 0.02464 -0.04321 0.00001 0.42488 176 3S -0.14987 0.26010 0.04456 0.00001 0.05595 177 3PX -0.00856 0.01867 0.15540 0.00001 -0.01404 178 3PY 0.00000 0.00001 0.00001 0.07096 0.00001 179 3PZ -0.01236 0.02305 -0.00828 0.00001 0.14519 180 4XX -0.01782 0.00026 0.02407 0.00001 -0.00911 181 4YY -0.01312 -0.01025 -0.01562 -0.00002 -0.01616 182 4ZZ -0.01764 -0.00043 -0.01021 0.00001 0.02326 183 4XY 0.00000 0.00000 0.00001 -0.02088 0.00000 184 4XZ 0.00060 -0.00098 -0.01140 0.00000 -0.01234 185 4YZ 0.00000 0.00000 0.00000 -0.02050 0.00001 186 22 H 1S -0.05970 0.12411 0.27099 0.00003 -0.06516 187 2S -0.01231 0.03559 0.21706 0.00002 -0.07286 188 23 H 1S -0.05992 0.12294 -0.07218 0.00003 0.26773 189 2S -0.01152 0.03386 -0.08280 0.00002 0.21789 176 177 178 179 180 176 3S 0.23348 177 3PX 0.01604 0.06206 178 3PY 0.00001 0.00000 0.02606 179 3PZ 0.02154 -0.00376 0.00000 0.06494 180 4XX 0.00239 0.00681 0.00000 0.00048 0.00335 181 4YY -0.01289 -0.00513 0.00000 -0.00463 -0.00124 182 4ZZ 0.00319 -0.00204 0.00000 0.00357 -0.00166 183 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 184 4XZ -0.00369 -0.00377 0.00000 -0.00400 -0.00011 185 4YZ 0.00000 0.00000 -0.00288 0.00000 0.00000 186 22 H 1S 0.10660 0.09600 0.00001 -0.00314 0.02033 187 2S 0.03009 0.06961 0.00001 0.00211 0.02111 188 23 H 1S 0.11640 -0.01756 0.00001 0.08283 -0.01122 189 2S 0.04307 -0.01694 0.00001 0.04489 -0.01622 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00138 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00051 -0.00014 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00102 0.00000 0.00275 186 22 H 1S -0.01191 -0.01176 0.00000 -0.00523 0.00000 187 2S -0.00689 -0.01531 0.00000 -0.00337 0.00000 188 23 H 1S -0.01263 0.02042 0.00000 -0.00575 0.00001 189 2S -0.00903 0.02417 0.00000 -0.00384 0.00001 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.17399 0.16572 188 23 H 1S -0.04299 -0.08219 0.22401 189 2S -0.08902 -0.12033 0.18439 0.19879 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05092 2 2S -0.01170 0.30682 3 2PX 0.00000 0.00000 0.41187 4 2PY 0.00000 0.00000 0.00000 0.38125 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38895 6 3S -0.03425 0.22724 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09887 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10248 10 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 11 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 12 4ZZ -0.00129 -0.00249 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 -0.00020 -0.00009 -0.00019 -0.00117 17 2S -0.00019 0.00510 0.00176 0.00371 0.02398 18 2PX -0.00012 0.00225 0.00002 0.00070 0.00790 19 2PY -0.00024 0.00423 0.00094 -0.00061 0.01388 20 2PZ -0.00095 0.01885 0.00648 0.01256 0.04487 21 3S -0.00008 0.00439 0.00232 0.00317 0.02222 22 3PX -0.00013 0.00144 0.00002 0.00032 0.00379 23 3PY -0.00030 0.00327 0.00013 -0.00170 0.00267 24 3PZ -0.00056 0.01094 0.00151 0.00723 0.01201 25 4XX 0.00000 -0.00025 0.00003 -0.00003 -0.00056 26 4YY 0.00001 -0.00028 -0.00004 -0.00005 -0.00047 27 4ZZ -0.00008 0.00173 0.00057 0.00112 -0.00015 28 4XY 0.00000 0.00008 0.00002 0.00000 0.00023 29 4XZ -0.00002 0.00027 0.00055 0.00016 0.00037 30 4YZ -0.00004 0.00071 0.00018 0.00007 0.00127 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00011 -0.00004 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00008 -0.00001 -0.00027 -0.00004 35 2PZ 0.00000 -0.00005 0.00000 -0.00017 -0.00006 36 3S 0.00002 -0.00040 -0.00011 -0.00123 0.00017 37 3PX 0.00001 -0.00009 -0.00005 -0.00020 -0.00019 38 3PY 0.00005 -0.00095 0.00000 -0.00108 0.00178 39 3PZ 0.00001 -0.00046 0.00005 -0.00158 -0.00044 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 42 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00005 0.00000 46 4 C 1S 0.00000 -0.00013 0.00000 -0.00105 0.00000 47 2S -0.00013 0.00349 0.00000 0.02291 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY -0.00105 0.02291 0.00000 0.07729 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00042 51 3S 0.00028 0.00260 0.00000 0.02763 0.00000 52 3PX 0.00000 0.00000 -0.00093 0.00000 0.00000 53 3PY -0.00147 0.02051 0.00000 0.03407 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00123 55 4XX 0.00000 -0.00023 0.00000 -0.00056 0.00000 56 4YY -0.00011 0.00250 0.00000 0.00251 0.00000 57 4ZZ 0.00000 -0.00022 0.00000 -0.00064 0.00000 58 4XY 0.00000 0.00000 0.00114 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 61 5 H 1S -0.00170 0.02784 0.07931 0.01256 0.00673 62 2S -0.00043 0.00951 0.05032 0.00745 0.00404 63 6 H 1S -0.00166 0.02734 0.04269 0.00966 0.04453 64 2S -0.00064 0.00994 0.02852 0.00581 0.02891 65 7 H 1S 0.00000 -0.00011 -0.00012 -0.00032 0.00000 66 2S 0.00009 -0.00166 -0.00196 -0.00463 -0.00003 67 8 H 1S 0.00000 -0.00013 -0.00008 -0.00033 -0.00008 68 2S 0.00013 -0.00208 -0.00121 -0.00487 -0.00081 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 71 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 74 3S 0.00001 -0.00003 -0.00003 -0.00001 0.00044 75 3PX 0.00002 -0.00065 -0.00038 0.00000 -0.00139 76 3PY 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 77 3PZ 0.00004 -0.00040 -0.00034 0.00000 -0.00007 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00002 0.00001 0.00000 0.00004 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 -0.00017 0.00000 -0.00002 -0.00038 92 3PX 0.00001 -0.00011 0.00007 -0.00012 -0.00016 93 3PY 0.00000 -0.00002 -0.00009 0.00002 -0.00014 94 3PZ 0.00001 -0.00033 0.00003 -0.00001 -0.00046 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00000 0.00029 0.00004 105 14 H 1S 0.00000 -0.00013 -0.00001 -0.00028 -0.00025 106 2S 0.00016 -0.00247 -0.00020 -0.00446 -0.00432 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 2PX 0.00000 0.00000 0.00000 -0.00002 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 111 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00002 112 3S 0.00001 -0.00036 -0.00014 -0.00023 -0.00137 113 3PX 0.00000 0.00006 0.00004 -0.00038 -0.00006 114 3PY 0.00001 -0.00018 -0.00033 0.00008 -0.00076 115 3PZ 0.00001 -0.00042 -0.00003 0.00010 -0.00117 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00004 -0.00007 0.00000 -0.00017 126 2PX 0.00000 -0.00005 0.00000 0.00000 -0.00033 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00015 -0.00022 0.00000 -0.00022 129 3S 0.00002 -0.00042 -0.00082 -0.00002 -0.00011 130 3PX 0.00001 0.00002 0.00015 -0.00002 -0.00079 131 3PY 0.00000 -0.00003 -0.00008 0.00019 -0.00014 132 3PZ 0.00012 -0.00177 -0.00219 0.00001 0.00070 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00006 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00009 0.00001 0.00033 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00001 -0.00010 0.00000 -0.00004 162 3PX 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 164 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00006 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00014 0.00002 0.00001 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 -0.00001 -0.00013 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 6 7 8 9 10 6 3S 0.30209 7 3PX 0.00000 0.08585 8 3PY 0.00000 0.00000 0.08589 9 3PZ 0.00000 0.00000 0.00000 0.09073 10 4XX -0.00022 0.00000 0.00000 0.00000 0.00113 11 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 12 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 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 0.00013 -0.00008 -0.00024 -0.00127 0.00000 17 2S 0.00692 0.00179 0.00225 0.01981 -0.00030 18 2PX 0.00564 0.00000 0.00058 0.00425 0.00003 19 2PY 0.00981 0.00068 0.00035 0.00821 -0.00007 20 2PZ 0.01745 0.00365 0.00759 0.01551 -0.00038 21 3S 0.00013 0.00180 0.00224 0.01208 -0.00096 22 3PX 0.00757 -0.00074 0.00009 0.00263 -0.00026 23 3PY 0.00649 -0.00003 -0.00189 0.00065 0.00001 24 3PZ -0.00032 0.00122 0.00561 0.00191 0.00003 25 4XX -0.00076 -0.00020 -0.00013 -0.00046 0.00002 26 4YY -0.00148 -0.00007 -0.00035 -0.00095 -0.00001 27 4ZZ 0.00324 0.00038 0.00081 0.00011 0.00000 28 4XY 0.00007 0.00002 0.00000 0.00007 0.00000 29 4XZ 0.00015 0.00045 0.00003 0.00003 0.00000 30 4YZ 0.00037 0.00004 0.00015 0.00018 -0.00003 31 3 C 1S 0.00000 0.00000 0.00009 0.00000 0.00000 32 2S -0.00058 -0.00008 -0.00203 -0.00047 0.00000 33 2PX -0.00039 0.00020 -0.00020 -0.00018 0.00000 34 2PY -0.00336 -0.00018 -0.00450 -0.00023 0.00000 35 2PZ 0.00006 0.00002 -0.00131 -0.00028 0.00000 36 3S -0.00142 -0.00033 -0.00425 0.00049 0.00001 37 3PX -0.00184 0.00051 -0.00083 -0.00062 0.00001 38 3PY -0.00547 -0.00015 -0.00385 0.00275 -0.00005 39 3PZ 0.00200 0.00022 -0.00215 -0.00015 0.00000 40 4XX -0.00002 0.00000 -0.00003 -0.00003 0.00000 41 4YY 0.00026 0.00001 0.00058 0.00000 0.00000 42 4ZZ -0.00011 0.00000 -0.00029 0.00001 0.00000 43 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 45 4YZ 0.00006 0.00000 0.00017 0.00001 0.00000 46 4 C 1S 0.00028 0.00000 -0.00147 0.00000 0.00000 47 2S 0.00260 0.00000 0.02052 0.00000 -0.00023 48 2PX 0.00000 -0.00093 0.00000 0.00000 0.00000 49 2PY 0.02762 0.00000 0.03407 0.00000 -0.00056 50 2PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 51 3S -0.01567 0.00000 0.01958 0.00000 -0.00079 52 3PX 0.00000 -0.00257 0.00000 0.00000 0.00000 53 3PY 0.01958 0.00000 0.01442 0.00000 -0.00111 54 3PZ 0.00000 0.00000 0.00000 -0.00415 0.00000 55 4XX -0.00079 0.00000 -0.00111 0.00000 0.00000 56 4YY 0.00369 0.00000 0.00189 0.00000 -0.00001 57 4ZZ -0.00124 0.00000 -0.00167 0.00000 0.00000 58 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00072 0.00000 61 5 H 1S 0.03034 0.05113 0.00788 0.00549 0.00437 62 2S -0.00477 0.04889 0.00647 0.00408 0.00431 63 6 H 1S 0.03402 0.02648 0.00710 0.02915 0.00062 64 2S 0.01332 0.02784 0.00656 0.02842 0.00050 65 7 H 1S -0.00122 -0.00112 -0.00278 -0.00020 0.00000 66 2S -0.00090 -0.00408 -0.00869 -0.00031 -0.00005 67 8 H 1S -0.00222 -0.00055 -0.00202 -0.00076 0.00000 68 2S -0.00793 -0.00243 -0.00760 -0.00160 0.00013 69 9 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 70 2S -0.00015 -0.00016 0.00000 -0.00035 0.00000 71 2PX -0.00017 -0.00018 0.00001 -0.00008 0.00000 72 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 73 2PZ -0.00002 0.00018 0.00002 -0.00037 0.00000 74 3S 0.00071 -0.00008 0.00000 0.00096 0.00000 75 3PX -0.00064 -0.00045 0.00004 -0.00201 -0.00002 76 3PY -0.00007 -0.00004 -0.00002 -0.00009 0.00000 77 3PZ 0.00099 -0.00007 0.00005 0.00026 -0.00006 78 4XX 0.00004 0.00004 0.00000 -0.00011 0.00000 79 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 80 4ZZ 0.00001 -0.00003 0.00000 0.00015 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00002 0.00000 0.00000 0.00002 0.00000 83 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S -0.00001 -0.00002 0.00000 0.00002 0.00000 85 2S -0.00002 -0.00010 0.00003 0.00049 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00007 0.00001 0.00001 -0.00004 0.00000 88 2PX -0.00023 0.00009 -0.00007 -0.00029 0.00000 89 2PY -0.00005 -0.00002 0.00001 0.00000 0.00000 90 2PZ -0.00031 0.00010 -0.00016 -0.00029 0.00000 91 3S -0.00190 0.00017 -0.00011 -0.00170 0.00001 92 3PX -0.00155 0.00026 -0.00060 -0.00095 0.00001 93 3PY -0.00028 -0.00044 0.00001 -0.00014 0.00000 94 3PZ -0.00263 0.00062 -0.00038 -0.00168 0.00002 95 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 97 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00014 -0.00002 0.00008 0.00006 0.00000 103 13 H 1S 0.00007 0.00000 0.00023 0.00000 0.00000 104 2S 0.00130 0.00003 0.00301 0.00018 0.00000 105 14 H 1S -0.00400 -0.00014 -0.00097 -0.00282 0.00000 106 2S -0.01622 -0.00051 -0.00527 -0.00973 -0.00003 107 15 C 1S 0.00002 0.00000 0.00001 0.00002 0.00000 108 2S -0.00039 -0.00005 -0.00022 -0.00032 0.00000 109 2PX -0.00025 0.00000 -0.00053 0.00017 0.00000 110 2PY -0.00036 -0.00003 0.00010 -0.00075 0.00000 111 2PZ -0.00016 -0.00005 0.00006 -0.00015 0.00000 112 3S -0.00468 -0.00064 -0.00149 -0.00522 0.00004 113 3PX -0.00148 0.00000 -0.00158 -0.00027 0.00001 114 3PY -0.00260 -0.00082 0.00001 -0.00249 0.00003 115 3PZ -0.00055 0.00000 0.00079 -0.00211 0.00004 116 4XX -0.00002 -0.00001 -0.00003 0.00001 0.00000 117 4YY 0.00003 0.00000 0.00004 -0.00002 0.00000 118 4ZZ 0.00003 0.00001 -0.00002 0.00003 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00003 0.00000 120 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 121 4YZ -0.00004 -0.00001 0.00001 -0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 -0.00005 -0.00001 -0.00008 0.00000 124 17 C 1S 0.00004 0.00004 0.00000 0.00012 0.00000 125 2S -0.00076 -0.00064 0.00004 -0.00216 0.00000 126 2PX 0.00005 0.00002 0.00002 -0.00313 0.00000 127 2PY 0.00002 -0.00002 0.00013 0.00004 0.00000 128 2PZ -0.00378 -0.00115 0.00009 -0.00217 0.00002 129 3S 0.00248 -0.00096 0.00010 0.00150 0.00006 130 3PX 0.00384 0.00004 -0.00003 -0.00198 -0.00008 131 3PY -0.00019 -0.00014 0.00105 -0.00016 0.00001 132 3PZ -0.00950 -0.00300 0.00014 0.00127 0.00026 133 4XX 0.00010 0.00000 0.00000 0.00004 0.00000 134 4YY -0.00012 -0.00003 0.00000 -0.00015 0.00000 135 4ZZ 0.00019 0.00015 -0.00001 0.00050 0.00000 136 4XY 0.00000 0.00000 -0.00003 -0.00001 0.00000 137 4XZ 0.00008 0.00001 0.00000 0.00018 0.00000 138 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 139 18 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 140 2S 0.00142 0.00048 0.00015 0.00283 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 145 2PZ 0.00001 0.00002 -0.00001 0.00000 0.00000 146 3S 0.00006 -0.00005 -0.00001 0.00012 0.00000 147 3PX 0.00035 -0.00009 -0.00017 0.00008 0.00000 148 3PY -0.00004 -0.00024 -0.00002 0.00010 0.00000 149 3PZ 0.00015 0.00012 -0.00007 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00009 -0.00007 -0.00001 0.00001 0.00000 158 2PX -0.00006 -0.00019 -0.00004 0.00028 0.00000 159 2PY 0.00002 0.00004 -0.00002 -0.00002 0.00000 160 2PZ -0.00006 -0.00031 -0.00004 0.00019 0.00000 161 3S -0.00078 -0.00100 -0.00007 -0.00014 0.00000 162 3PX -0.00049 -0.00116 -0.00026 0.00167 0.00001 163 3PY 0.00015 0.00019 -0.00015 -0.00013 0.00000 164 3PZ -0.00046 -0.00169 -0.00024 0.00089 0.00000 165 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 166 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 -0.00004 0.00000 0.00000 0.00000 173 2PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00003 -0.00006 0.00001 0.00000 0.00000 176 3S -0.00008 -0.00026 0.00001 -0.00001 0.00000 177 3PX 0.00016 0.00044 0.00013 0.00005 0.00000 178 3PY 0.00001 -0.00001 -0.00001 0.00002 0.00000 179 3PZ -0.00013 -0.00058 0.00006 -0.00007 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 0.00001 0.00002 0.00000 188 23 H 1S -0.00008 -0.00006 0.00000 0.00000 0.00000 189 2S -0.00056 0.00109 -0.00010 0.00006 0.00001 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00011 0.00105 13 4XY 0.00000 0.00000 0.00096 14 4XZ 0.00000 0.00000 0.00000 0.00130 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 16 2 C 1S 0.00000 -0.00007 0.00000 -0.00002 -0.00005 17 2S -0.00018 0.00166 0.00007 0.00039 0.00082 18 2PX -0.00003 0.00057 0.00004 0.00047 0.00023 19 2PY -0.00006 0.00108 0.00000 0.00020 0.00005 20 2PZ -0.00029 0.00023 0.00021 0.00058 0.00129 21 3S -0.00038 0.00238 0.00004 0.00013 0.00035 22 3PX -0.00014 0.00065 0.00005 0.00054 0.00005 23 3PY -0.00034 0.00048 0.00001 0.00001 0.00023 24 3PZ -0.00005 -0.00049 0.00003 0.00015 0.00018 25 4XX 0.00000 -0.00005 0.00000 0.00000 -0.00002 26 4YY 0.00002 -0.00006 0.00000 -0.00001 0.00000 27 4ZZ -0.00008 0.00007 0.00001 -0.00007 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 29 4XZ -0.00001 -0.00001 0.00002 -0.00005 0.00000 30 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00001 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 -0.00001 0.00000 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.00002 -0.00002 0.00001 0.00000 0.00005 37 3PX 0.00003 -0.00004 0.00002 -0.00002 0.00002 38 3PY 0.00004 0.00006 0.00000 0.00000 0.00002 39 3PZ -0.00010 0.00006 0.00001 -0.00001 0.00007 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 47 2S 0.00250 -0.00022 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00114 0.00000 0.00000 49 2PY 0.00251 -0.00064 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00104 51 3S 0.00369 -0.00124 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 53 3PY 0.00189 -0.00167 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00016 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 61 5 H 1S -0.00078 -0.00093 0.00195 0.00104 0.00021 62 2S -0.00101 -0.00230 0.00042 0.00029 0.00003 63 6 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 64 2S -0.00155 0.00172 0.00021 0.00078 0.00021 65 7 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 66 2S -0.00016 0.00020 0.00028 -0.00001 0.00002 67 8 H 1S 0.00003 0.00000 0.00003 0.00000 0.00003 68 2S -0.00003 0.00003 0.00017 -0.00003 0.00015 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 74 3S -0.00002 0.00004 0.00000 0.00002 0.00000 75 3PX -0.00004 0.00017 0.00000 0.00009 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 77 3PZ -0.00006 0.00016 0.00000 0.00014 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00001 0.00001 92 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 94 3PZ -0.00001 0.00000 0.00000 0.00001 0.00001 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00004 106 2S 0.00065 -0.00038 0.00001 -0.00001 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00005 -0.00001 0.00000 0.00001 113 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 114 3PY 0.00003 -0.00009 0.00001 0.00001 0.00001 115 3PZ -0.00005 0.00001 -0.00001 -0.00002 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00001 0.00000 126 2PX 0.00000 0.00004 0.00000 -0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00001 0.00000 0.00008 0.00000 129 3S -0.00007 0.00005 0.00000 0.00006 0.00000 130 3PX -0.00007 0.00033 0.00000 -0.00006 0.00000 131 3PY 0.00000 -0.00001 -0.00002 0.00001 -0.00005 132 3PZ -0.00002 -0.00022 0.00000 0.00029 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.01344 0.32633 18 2PX 0.00000 0.00000 0.35438 19 2PY 0.00000 0.00000 0.00000 0.41151 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38401 21 3S -0.03645 0.23612 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09696 25 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 26 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00518 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 37 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 38 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 48 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 49 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 50 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 51 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 52 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 53 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 54 3PZ 0.00000 -0.00047 -0.00018 -0.00024 -0.00028 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 61 5 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 62 2S 0.00020 -0.00288 -0.00584 -0.00011 -0.00246 63 6 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 64 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00009 0.00011 0.00015 0.00006 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00006 0.00001 0.00010 0.00023 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 71 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 72 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 73 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 74 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 75 3PX 0.00003 -0.00040 0.00813 0.00149 0.00512 76 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 77 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 78 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 79 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 81 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 82 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 83 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 84 10 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 85 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 92 3PX 0.00001 -0.00046 -0.00029 -0.00024 -0.00025 93 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 94 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00003 0.00003 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00002 0.00000 0.00006 0.00000 105 14 H 1S -0.00196 0.03098 0.00105 0.09692 0.00070 106 2S -0.00121 0.01237 0.00024 0.06456 0.00049 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 109 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 110 2PY 0.00000 -0.00030 -0.00025 -0.00053 -0.00010 111 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 112 3S -0.00002 -0.00118 0.00136 -0.00558 0.00025 113 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 114 3PY 0.00010 -0.00274 0.00143 -0.00580 -0.00045 115 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00013 0.00023 0.00019 0.00011 124 17 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 125 2S -0.00058 0.01134 0.02021 0.00938 0.01358 126 2PX -0.00143 0.02093 -0.00058 0.01827 0.03415 127 2PY -0.00062 0.00936 0.01793 -0.00036 0.00933 128 2PZ -0.00090 0.01262 0.03913 0.00746 0.00059 129 3S 0.00070 0.00574 0.00749 0.01238 0.00721 130 3PX -0.00061 0.01223 0.00367 0.00806 0.01436 131 3PY -0.00036 0.00249 0.01211 0.00131 0.00369 132 3PZ 0.00035 0.00196 0.01593 0.00065 0.00349 133 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 134 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 135 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 136 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 137 4XZ -0.00009 0.00096 0.00031 0.00105 -0.00005 138 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 139 18 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 140 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 162 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 21 22 23 24 25 21 3S 0.30061 22 3PX 0.00000 0.12489 23 3PY 0.00000 0.00000 0.05322 24 3PZ 0.00000 0.00000 0.00000 0.09656 25 4XX -0.00712 0.00000 0.00000 0.00000 0.00149 26 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 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 0.00007 0.00000 0.00011 0.00000 0.00000 32 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 33 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 34 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 37 3PX 0.00000 -0.00749 0.00000 0.00000 0.00000 38 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 40 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 42 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00002 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 -0.00003 0.00000 46 4 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 47 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 48 2PX -0.00011 -0.00004 0.00000 0.00006 0.00000 49 2PY -0.00123 -0.00020 -0.00107 -0.00158 0.00000 50 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 51 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 52 3PX -0.00033 0.00051 -0.00015 0.00022 0.00000 53 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 54 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 55 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 56 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 57 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 58 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 59 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 60 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 61 5 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 62 2S -0.01153 -0.01242 -0.00013 0.00541 0.00057 63 6 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 64 2S -0.00381 -0.00091 0.00030 -0.01806 -0.00007 65 7 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 66 2S 0.00041 0.00089 -0.00025 -0.00010 0.00000 67 8 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 68 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 69 9 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 70 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 71 2PX 0.00061 0.00777 0.00085 0.00475 0.00009 72 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 73 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 74 3S 0.00126 0.00244 0.00172 0.00107 0.00037 75 3PX 0.00341 0.01262 0.00220 0.01181 0.00046 76 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 77 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 78 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 79 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 80 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 81 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 82 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 83 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 84 10 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 85 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 86 11 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 88 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 89 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 90 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 91 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 92 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 93 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 94 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 95 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 96 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 97 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 98 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 99 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 100 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 102 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 103 13 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 104 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 105 14 H 1S 0.04240 0.00025 0.04296 0.00018 -0.00103 106 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 107 15 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 108 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 109 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 110 2PY -0.00148 -0.00125 0.00064 -0.00151 -0.00001 111 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 112 3S -0.00157 0.00466 -0.00670 -0.00143 -0.00002 113 3PX -0.00090 -0.00293 0.00027 -0.00241 -0.00013 114 3PY -0.00347 0.00394 -0.00164 -0.00327 -0.00004 115 3PZ -0.00043 -0.00051 -0.00011 -0.00242 0.00017 116 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 117 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 118 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 119 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 120 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 122 16 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 123 2S 0.00169 0.00167 0.00108 0.00063 0.00000 124 17 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 125 2S 0.01143 0.01276 0.00676 0.00386 0.00057 126 2PX 0.02145 0.00243 0.00702 0.01527 -0.00099 127 2PY 0.00591 0.00817 -0.00074 0.00376 0.00080 128 2PZ 0.01306 0.02059 0.00274 0.00259 0.00133 129 3S -0.01474 -0.00313 0.00541 0.00231 0.00123 130 3PX 0.01146 0.01824 0.00360 0.01265 -0.00161 131 3PY 0.00031 0.01058 0.00090 -0.00004 0.00080 132 3PZ 0.00069 0.01515 -0.00047 0.01139 0.00174 133 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 134 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 135 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 136 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 137 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 138 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 139 18 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 140 2S -0.01509 -0.01064 -0.00027 -0.00394 0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 147 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 148 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 149 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 158 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 159 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 161 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 162 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 163 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 164 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 165 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 166 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 -0.00003 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 189 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00024 0.00145 28 4XY 0.00000 0.00000 0.00042 29 4XZ 0.00000 0.00000 0.00000 0.00069 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 52 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 53 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 54 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 62 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 63 6 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 64 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00001 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00002 0.00000 71 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 72 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 73 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 74 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 75 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 76 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 77 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00003 0.00000 0.00002 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 92 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 93 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 94 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 106 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00000 0.00001 0.00000 0.00001 109 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 110 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 111 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 112 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 113 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 114 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 115 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 125 2S -0.00045 -0.00019 0.00083 0.00116 0.00065 126 2PX -0.00023 0.00033 0.00030 0.00034 0.00116 127 2PY -0.00025 0.00013 -0.00003 0.00096 -0.00001 128 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 129 3S -0.00158 0.00062 0.00021 0.00039 0.00020 130 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 131 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 132 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 133 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 134 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 135 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 136 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 137 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 138 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 139 18 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 140 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 2.05499 32 2S -0.01344 0.32633 33 2PX 0.00000 0.00000 0.35439 34 2PY 0.00000 0.00000 0.00000 0.41152 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38400 36 3S -0.03645 0.23612 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07407 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 40 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 47 2S -0.00020 0.00510 0.00225 0.00424 0.01883 48 2PX -0.00009 0.00177 0.00002 0.00094 0.00648 49 2PY -0.00019 0.00372 0.00070 -0.00061 0.01259 50 2PZ -0.00117 0.02397 0.00790 0.01392 0.04479 51 3S 0.00013 0.00692 0.00564 0.00983 0.01742 52 3PX -0.00008 0.00179 0.00000 0.00069 0.00365 53 3PY -0.00024 0.00226 0.00058 0.00034 0.00761 54 3PZ -0.00127 0.01980 0.00425 0.00823 0.01547 55 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 56 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 57 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00022 58 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 59 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 60 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00011 0.00015 0.00006 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00006 0.00001 0.00010 0.00023 65 7 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 66 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 67 8 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 68 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 75 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 76 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 77 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00002 0.00003 0.00003 0.00003 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 88 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 89 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 90 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 91 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 92 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 93 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 94 3PZ 0.00004 0.00025 0.00632 0.00056 0.00004 95 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 96 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 97 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 98 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 99 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 100 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 101 12 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 102 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 103 13 H 1S -0.00196 0.03098 0.00105 0.09693 0.00069 104 2S -0.00121 0.01237 0.00024 0.06457 0.00048 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00002 0.00000 0.00006 0.00000 107 15 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 108 2S -0.00058 0.01134 0.02021 0.00936 0.01359 109 2PX -0.00143 0.02093 -0.00057 0.01824 0.03419 110 2PY -0.00062 0.00934 0.01789 -0.00037 0.00933 111 2PZ -0.00090 0.01264 0.03917 0.00746 0.00060 112 3S 0.00070 0.00575 0.00750 0.01237 0.00722 113 3PX -0.00061 0.01224 0.00366 0.00804 0.01437 114 3PY -0.00036 0.00249 0.01209 0.00132 0.00369 115 3PZ 0.00035 0.00196 0.01595 0.00065 0.00348 116 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 117 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 118 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 119 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 120 4XZ -0.00009 0.00096 0.00031 0.00105 -0.00005 121 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 122 16 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 123 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 126 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 127 2PY 0.00000 -0.00030 -0.00025 -0.00052 -0.00010 128 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 129 3S -0.00002 -0.00118 0.00136 -0.00557 0.00025 130 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 131 3PY 0.00010 -0.00274 0.00143 -0.00579 -0.00045 132 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00013 0.00023 0.00019 0.00011 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 147 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 36 37 38 39 40 36 3S 0.30061 37 3PX 0.00000 0.12488 38 3PY 0.00000 0.00000 0.05320 39 3PZ 0.00000 0.00000 0.00000 0.09658 40 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 47 2S 0.00439 0.00144 0.00328 0.01093 -0.00025 48 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 49 2PY 0.00318 0.00032 -0.00170 0.00724 -0.00003 50 2PZ 0.02220 0.00379 0.00268 0.01199 -0.00056 51 3S 0.00012 0.00758 0.00650 -0.00034 -0.00076 52 3PX 0.00180 -0.00074 -0.00003 0.00122 -0.00020 53 3PY 0.00225 0.00009 -0.00189 0.00563 -0.00013 54 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 55 4XX -0.00096 -0.00026 0.00001 0.00003 0.00002 56 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 57 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 58 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 59 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 60 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 61 5 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 62 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 63 6 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 64 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 65 7 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 66 2S -0.01153 -0.01243 -0.00013 0.00542 0.00057 67 8 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 68 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 69 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 71 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 72 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 73 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 74 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 75 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 76 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 77 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 78 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 79 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 80 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 81 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 82 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 83 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 85 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 86 11 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 87 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 88 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 89 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 90 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 91 3S 0.00126 0.00244 0.00172 0.00107 0.00037 92 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 93 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 94 3PZ 0.00207 0.01154 0.00088 -0.00215 0.00026 95 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 96 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 97 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 98 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 99 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 100 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 101 12 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 102 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 103 13 H 1S 0.04240 0.00025 0.04297 0.00017 -0.00103 104 2S 0.02340 -0.00063 0.04178 -0.00011 -0.00176 105 14 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 106 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 107 15 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 108 2S 0.01143 0.01277 0.00675 0.00387 0.00057 109 2PX 0.02145 0.00242 0.00701 0.01529 -0.00099 110 2PY 0.00590 0.00816 -0.00073 0.00376 0.00080 111 2PZ 0.01307 0.02061 0.00274 0.00258 0.00133 112 3S -0.01474 -0.00313 0.00540 0.00232 0.00123 113 3PX 0.01146 0.01823 0.00359 0.01267 -0.00161 114 3PY 0.00031 0.01057 0.00090 -0.00004 0.00080 115 3PZ 0.00070 0.01517 -0.00047 0.01139 0.00174 116 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 117 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 118 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 119 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 120 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 121 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 122 16 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 123 2S -0.01509 -0.01064 -0.00027 -0.00394 0.00015 124 17 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 125 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 126 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 127 2PY -0.00147 -0.00124 0.00064 -0.00151 -0.00001 128 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 129 3S -0.00157 0.00466 -0.00669 -0.00144 -0.00002 130 3PX -0.00090 -0.00292 0.00027 -0.00242 -0.00013 131 3PY -0.00347 0.00394 -0.00164 -0.00328 -0.00004 132 3PZ -0.00043 -0.00051 -0.00011 -0.00241 0.00017 133 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 134 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 135 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 136 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 137 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 138 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 139 18 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 140 2S 0.00169 0.00167 0.00108 0.00063 0.00000 141 19 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 143 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 144 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 145 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 146 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 147 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 148 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 149 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 150 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 151 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 162 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 163 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 -0.00003 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 189 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00024 0.00145 43 4XY 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 47 2S -0.00028 0.00173 0.00008 0.00027 0.00071 48 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 49 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 50 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 51 3S -0.00147 0.00324 0.00007 0.00015 0.00038 52 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 53 3PY -0.00036 0.00081 0.00000 0.00003 0.00015 54 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 55 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 56 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 57 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 58 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 59 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 60 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 65 7 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 66 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 67 8 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 68 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 75 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 76 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 77 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00002 0.00000 88 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 89 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 90 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 91 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 92 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 93 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 94 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00003 0.00000 0.00002 0.00000 103 13 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 104 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 108 2S -0.00045 -0.00019 0.00082 0.00116 0.00065 109 2PX -0.00024 0.00034 0.00030 0.00034 0.00116 110 2PY -0.00025 0.00013 -0.00003 0.00095 -0.00001 111 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 112 3S -0.00158 0.00062 0.00021 0.00039 0.00020 113 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 114 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 115 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 116 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 117 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 118 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 119 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 120 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 121 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 122 16 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 123 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00003 0.00000 0.00001 0.00000 0.00001 126 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 127 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 128 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 130 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 131 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 132 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 46 47 48 49 50 46 4 C 1S 2.05092 47 2S -0.01170 0.30682 48 2PX 0.00000 0.00000 0.41187 49 2PY 0.00000 0.00000 0.00000 0.38124 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 51 3S -0.03425 0.22724 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09886 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10249 55 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 56 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 57 4ZZ -0.00129 -0.00249 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00011 -0.00012 -0.00032 0.00000 62 2S 0.00009 -0.00166 -0.00195 -0.00464 -0.00003 63 6 H 1S 0.00000 -0.00013 -0.00008 -0.00033 -0.00008 64 2S 0.00013 -0.00208 -0.00121 -0.00487 -0.00081 65 7 H 1S -0.00170 0.02785 0.07935 0.01252 0.00673 66 2S -0.00043 0.00951 0.05034 0.00743 0.00404 67 8 H 1S -0.00166 0.02734 0.04265 0.00966 0.04458 68 2S -0.00064 0.00994 0.02850 0.00580 0.02894 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00017 0.00000 -0.00002 -0.00038 75 3PX 0.00001 -0.00011 0.00007 -0.00012 -0.00016 76 3PY 0.00000 -0.00002 -0.00009 0.00002 -0.00014 77 3PZ 0.00001 -0.00033 0.00003 -0.00001 -0.00046 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 88 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 91 3S 0.00001 -0.00003 -0.00003 -0.00001 0.00044 92 3PX 0.00002 -0.00065 -0.00038 0.00000 -0.00139 93 3PY 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 94 3PZ 0.00004 -0.00040 -0.00034 0.00000 -0.00007 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00001 0.00000 0.00004 103 13 H 1S 0.00000 -0.00013 -0.00001 -0.00028 -0.00025 104 2S 0.00016 -0.00247 -0.00020 -0.00446 -0.00431 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00000 0.00029 0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00007 0.00000 -0.00017 109 2PX 0.00000 -0.00005 0.00000 0.00000 -0.00032 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00015 -0.00022 0.00000 -0.00022 112 3S 0.00002 -0.00041 -0.00082 -0.00002 -0.00011 113 3PX 0.00001 0.00002 0.00015 -0.00002 -0.00079 114 3PY 0.00000 -0.00003 -0.00008 0.00019 -0.00014 115 3PZ 0.00012 -0.00177 -0.00219 0.00001 0.00070 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00006 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00009 0.00001 0.00033 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PX 0.00000 0.00000 0.00000 -0.00002 0.00001 127 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 128 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00002 129 3S 0.00001 -0.00036 -0.00014 -0.00023 -0.00137 130 3PX 0.00000 0.00006 0.00004 -0.00038 -0.00006 131 3PY 0.00001 -0.00018 -0.00033 0.00008 -0.00076 132 3PZ 0.00001 -0.00042 -0.00003 0.00010 -0.00117 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 -0.00010 0.00000 -0.00004 147 3PX 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 149 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00006 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00014 0.00002 0.00001 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 -0.00001 -0.00013 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 51 52 53 54 55 51 3S 0.30211 52 3PX 0.00000 0.08585 53 3PY 0.00000 0.00000 0.08587 54 3PZ 0.00000 0.00000 0.00000 0.09074 55 4XX -0.00022 0.00000 0.00000 0.00000 0.00114 56 4YY -0.00324 0.00000 0.00000 0.00000 -0.00011 57 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00122 -0.00112 -0.00278 -0.00020 0.00000 62 2S -0.00090 -0.00407 -0.00870 -0.00031 -0.00005 63 6 H 1S -0.00222 -0.00056 -0.00202 -0.00076 0.00000 64 2S -0.00793 -0.00243 -0.00760 -0.00160 0.00013 65 7 H 1S 0.03034 0.05116 0.00786 0.00549 0.00438 66 2S -0.00478 0.04891 0.00645 0.00408 0.00431 67 8 H 1S 0.03402 0.02646 0.00709 0.02918 0.00062 68 2S 0.01332 0.02782 0.00655 0.02845 0.00050 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00007 0.00001 0.00001 -0.00004 0.00000 71 2PX -0.00023 0.00009 -0.00007 -0.00029 0.00000 72 2PY -0.00005 -0.00002 0.00001 0.00000 0.00000 73 2PZ -0.00031 0.00010 -0.00016 -0.00029 0.00000 74 3S -0.00190 0.00017 -0.00011 -0.00170 0.00001 75 3PX -0.00155 0.00026 -0.00060 -0.00095 0.00001 76 3PY -0.00028 -0.00044 0.00001 -0.00014 0.00000 77 3PZ -0.00263 0.00062 -0.00038 -0.00169 0.00002 78 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00014 -0.00002 0.00008 0.00006 0.00000 86 11 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 87 2S -0.00015 -0.00016 0.00000 -0.00035 0.00000 88 2PX -0.00017 -0.00018 0.00001 -0.00008 0.00000 89 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 90 2PZ -0.00002 0.00018 0.00002 -0.00037 0.00000 91 3S 0.00071 -0.00008 0.00000 0.00096 0.00000 92 3PX -0.00064 -0.00045 0.00004 -0.00201 -0.00002 93 3PY -0.00007 -0.00004 -0.00002 -0.00009 0.00000 94 3PZ 0.00100 -0.00007 0.00005 0.00026 -0.00006 95 4XX 0.00004 0.00004 0.00000 -0.00011 0.00000 96 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 97 4ZZ 0.00001 -0.00003 0.00000 0.00015 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00002 0.00000 0.00000 0.00002 0.00000 100 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S -0.00001 -0.00002 0.00000 0.00002 0.00000 102 2S -0.00002 -0.00010 0.00003 0.00049 0.00000 103 13 H 1S -0.00400 -0.00014 -0.00097 -0.00282 0.00000 104 2S -0.01623 -0.00051 -0.00528 -0.00972 -0.00003 105 14 H 1S 0.00007 0.00000 0.00023 0.00000 0.00000 106 2S 0.00130 0.00003 0.00301 0.00018 0.00000 107 15 C 1S 0.00004 0.00004 0.00000 0.00012 0.00000 108 2S -0.00076 -0.00064 0.00004 -0.00216 0.00000 109 2PX 0.00005 0.00002 0.00002 -0.00313 0.00000 110 2PY 0.00002 -0.00002 0.00013 0.00004 0.00000 111 2PZ -0.00378 -0.00115 0.00009 -0.00217 0.00002 112 3S 0.00248 -0.00096 0.00009 0.00151 0.00006 113 3PX 0.00384 0.00004 -0.00002 -0.00198 -0.00008 114 3PY -0.00018 -0.00014 0.00105 -0.00016 0.00001 115 3PZ -0.00950 -0.00300 0.00013 0.00127 0.00026 116 4XX 0.00010 0.00000 0.00000 0.00004 0.00000 117 4YY -0.00012 -0.00003 0.00000 -0.00015 0.00000 118 4ZZ 0.00018 0.00015 -0.00001 0.00050 0.00000 119 4XY 0.00000 0.00000 -0.00003 -0.00001 0.00000 120 4XZ 0.00008 0.00001 0.00000 0.00018 0.00000 121 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 122 16 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 123 2S 0.00142 0.00048 0.00015 0.00283 -0.00001 124 17 C 1S 0.00002 0.00000 0.00001 0.00002 0.00000 125 2S -0.00039 -0.00005 -0.00022 -0.00032 0.00000 126 2PX -0.00025 0.00000 -0.00053 0.00017 0.00000 127 2PY -0.00036 -0.00003 0.00010 -0.00075 0.00000 128 2PZ -0.00016 -0.00005 0.00006 -0.00016 0.00000 129 3S -0.00468 -0.00064 -0.00149 -0.00523 0.00004 130 3PX -0.00148 0.00000 -0.00158 -0.00028 0.00001 131 3PY -0.00260 -0.00082 0.00001 -0.00249 0.00003 132 3PZ -0.00056 0.00000 0.00079 -0.00211 0.00004 133 4XX -0.00002 -0.00001 -0.00003 0.00001 0.00000 134 4YY 0.00003 0.00000 0.00004 -0.00002 0.00000 135 4ZZ 0.00003 0.00001 -0.00002 0.00003 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00003 0.00000 137 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 138 4YZ -0.00004 -0.00001 0.00001 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 -0.00005 -0.00001 -0.00008 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00009 -0.00007 -0.00001 0.00001 0.00000 143 2PX -0.00006 -0.00019 -0.00004 0.00028 0.00000 144 2PY 0.00002 0.00004 -0.00002 -0.00002 0.00000 145 2PZ -0.00006 -0.00031 -0.00004 0.00019 0.00000 146 3S -0.00078 -0.00100 -0.00007 -0.00014 0.00000 147 3PX -0.00049 -0.00116 -0.00026 0.00167 0.00001 148 3PY 0.00015 0.00019 -0.00015 -0.00013 0.00000 149 3PZ -0.00046 -0.00169 -0.00024 0.00089 0.00000 150 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 151 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 152 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 160 2PZ 0.00001 0.00002 -0.00001 0.00000 0.00000 161 3S 0.00006 -0.00005 -0.00001 0.00012 0.00000 162 3PX 0.00035 -0.00009 -0.00017 0.00008 0.00000 163 3PY -0.00004 -0.00024 -0.00002 0.00010 0.00000 164 3PZ 0.00015 0.00012 -0.00007 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 -0.00004 0.00000 0.00000 0.00000 173 2PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00003 -0.00007 0.00001 0.00000 0.00000 176 3S -0.00008 -0.00026 0.00001 -0.00001 0.00000 177 3PX 0.00016 0.00044 0.00013 0.00005 0.00000 178 3PY 0.00001 -0.00001 -0.00001 0.00002 0.00000 179 3PZ -0.00013 -0.00058 0.00006 -0.00007 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 0.00001 0.00002 0.00000 188 23 H 1S -0.00008 -0.00006 0.00000 0.00000 0.00000 189 2S -0.00056 0.00109 -0.00010 0.00006 0.00001 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00011 0.00105 58 4XY 0.00000 0.00000 0.00096 59 4XZ 0.00000 0.00000 0.00000 0.00130 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 61 5 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 62 2S -0.00015 0.00020 0.00028 -0.00001 0.00002 63 6 H 1S 0.00003 0.00000 0.00003 0.00000 0.00003 64 2S -0.00003 0.00003 0.00017 -0.00003 0.00015 65 7 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 66 2S -0.00102 -0.00230 0.00042 0.00029 0.00003 67 8 H 1S -0.00087 0.00099 0.00087 0.00338 0.00098 68 2S -0.00155 0.00172 0.00021 0.00078 0.00021 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 0.00001 0.00001 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 77 3PZ -0.00001 0.00000 0.00000 0.00001 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 91 3S -0.00002 0.00004 0.00000 0.00002 0.00000 92 3PX -0.00004 0.00017 0.00000 0.00009 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 3PZ -0.00006 0.00016 0.00000 0.00014 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00004 104 2S 0.00065 -0.00038 0.00001 -0.00001 0.00010 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00004 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00001 0.00000 0.00008 0.00000 112 3S -0.00007 0.00005 0.00000 0.00006 0.00000 113 3PX -0.00007 0.00033 0.00000 -0.00006 0.00000 114 3PY 0.00000 -0.00001 -0.00002 0.00001 -0.00005 115 3PZ -0.00002 -0.00022 0.00000 0.00029 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00001 -0.00005 -0.00001 0.00000 0.00001 130 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 131 3PY 0.00003 -0.00009 0.00001 0.00001 0.00001 132 3PZ -0.00005 0.00001 -0.00001 -0.00002 0.00003 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 61 62 63 64 65 61 5 H 1S 0.21592 62 2S 0.11187 0.16627 63 6 H 1S -0.00052 -0.00841 0.21529 64 2S -0.00817 -0.02546 0.11394 0.15893 65 7 H 1S -0.00003 -0.00165 0.00000 0.00038 0.21593 66 2S -0.00165 -0.00908 0.00041 0.00361 0.11187 67 8 H 1S 0.00000 0.00041 -0.00005 -0.00202 -0.00052 68 2S 0.00038 0.00361 -0.00202 -0.00835 -0.00818 69 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 71 2PX 0.00000 -0.00012 0.00000 0.00005 0.00000 72 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 73 2PZ -0.00001 -0.00126 0.00000 0.00007 0.00000 74 3S -0.00007 -0.00144 0.00000 0.00004 0.00000 75 3PX -0.00022 -0.00106 0.00004 0.00100 0.00002 76 3PY -0.00006 -0.00020 0.00000 0.00008 -0.00004 77 3PZ -0.00067 -0.00525 0.00002 0.00076 0.00001 78 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 85 2S 0.00001 0.00048 0.00000 -0.00006 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 89 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 91 3S 0.00000 0.00028 0.00000 0.00012 -0.00007 92 3PX 0.00002 0.00011 0.00000 0.00003 -0.00022 93 3PY -0.00004 0.00013 0.00000 0.00003 -0.00006 94 3PZ 0.00001 0.00001 0.00000 0.00015 -0.00067 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00005 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00015 0.00000 -0.00011 -0.00027 105 14 H 1S -0.00001 -0.00039 0.00000 -0.00017 0.00000 106 2S -0.00027 -0.00001 -0.00015 -0.00034 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00001 0.00000 -0.00002 0.00000 110 2PY 0.00000 0.00001 0.00000 -0.00001 0.00000 111 2PZ 0.00000 -0.00001 0.00000 0.00010 0.00000 112 3S 0.00001 0.00036 0.00004 0.00052 0.00005 113 3PX 0.00001 0.00036 0.00000 -0.00015 -0.00005 114 3PY 0.00002 0.00040 -0.00002 -0.00030 0.00005 115 3PZ 0.00000 -0.00009 0.00010 0.00142 0.00015 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00015 0.00000 -0.00006 0.00000 126 2PX 0.00000 -0.00001 0.00000 0.00013 0.00000 127 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00041 -0.00001 -0.00054 0.00000 129 3S 0.00005 0.00079 -0.00011 -0.00081 0.00001 130 3PX -0.00005 -0.00100 0.00013 0.00059 0.00001 131 3PY 0.00005 0.00047 -0.00002 -0.00011 0.00002 132 3PZ 0.00015 0.00247 -0.00096 -0.00405 0.00000 133 4XX 0.00000 -0.00001 0.00000 0.00002 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 -0.00001 0.00000 -0.00004 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00019 0.00000 -0.00005 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00000 0.00016 0.00000 0.00000 -0.00014 147 3PX 0.00000 -0.00013 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00017 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00008 0.00000 -0.00001 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00014 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00058 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00128 0.00000 0.00000 0.00000 161 3S -0.00014 0.00092 0.00000 0.00004 0.00000 162 3PX 0.00000 0.00353 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 164 3PZ -0.00002 0.00671 0.00000 -0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00008 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00018 0.00000 0.00000 0.00000 174 2PY 0.00000 -0.00006 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 176 3S -0.00011 -0.00101 0.00000 0.00002 -0.00011 177 3PX 0.00017 0.00046 0.00000 -0.00002 0.00017 178 3PY 0.00009 0.00062 0.00000 -0.00001 0.00009 179 3PZ -0.00022 0.00006 0.00000 0.00000 -0.00022 180 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 187 2S 0.00001 0.00025 0.00000 0.00000 0.00001 188 23 H 1S 0.00000 -0.00038 0.00000 0.00000 0.00000 189 2S 0.00030 -0.00172 0.00000 0.00008 0.00030 66 67 68 69 70 66 2S 0.16629 67 8 H 1S -0.00841 0.21529 68 2S -0.02546 0.11394 0.15893 69 9 C 1S 0.00000 0.00000 0.00000 2.05255 70 2S 0.00002 0.00000 0.00000 -0.01389 0.33288 71 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 72 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 74 3S 0.00028 0.00000 0.00012 -0.03170 0.22133 75 3PX 0.00011 0.00000 0.00003 0.00000 0.00000 76 3PY 0.00013 0.00000 0.00003 0.00000 0.00000 77 3PZ 0.00001 0.00000 0.00015 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00093 -0.00929 79 4YY 0.00000 0.00000 0.00000 -0.00136 -0.00072 80 4ZZ 0.00000 0.00000 0.00000 -0.00124 -0.00291 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 -0.00001 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00236 0.03823 85 2S -0.00005 0.00000 0.00000 -0.00192 0.02241 86 11 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00065 87 2S -0.00017 0.00000 0.00001 -0.00065 0.01384 88 2PX -0.00012 0.00000 0.00005 0.00000 0.00000 89 2PY -0.00003 0.00000 0.00000 -0.00286 0.04297 90 2PZ -0.00126 0.00000 0.00007 0.00000 0.00000 91 3S -0.00144 0.00000 0.00004 0.00011 0.00956 92 3PX -0.00106 0.00004 0.00100 0.00000 0.00000 93 3PY -0.00020 0.00000 0.00008 -0.00013 0.01038 94 3PZ -0.00526 0.00002 0.00076 0.00000 0.00000 95 4XX -0.00007 0.00000 0.00000 0.00000 -0.00061 96 4YY 0.00002 0.00000 0.00000 -0.00027 0.00367 97 4ZZ 0.00011 0.00000 0.00000 0.00000 -0.00064 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00003 0.00000 0.00000 0.00000 -0.00020 102 2S 0.00048 0.00000 -0.00006 0.00024 -0.00382 103 13 H 1S -0.00039 0.00000 -0.00017 0.00000 0.00000 104 2S -0.00001 -0.00015 -0.00034 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00015 0.00000 -0.00011 0.00001 -0.00009 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00015 0.00000 -0.00006 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00013 0.00000 0.00000 110 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00041 -0.00001 -0.00054 0.00000 0.00000 112 3S 0.00079 -0.00011 -0.00081 0.00000 0.00003 113 3PX -0.00100 0.00013 0.00059 0.00002 -0.00038 114 3PY 0.00047 -0.00002 -0.00011 0.00000 -0.00004 115 3PZ 0.00247 -0.00096 -0.00405 0.00000 -0.00003 116 4XX -0.00001 0.00000 0.00002 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00019 0.00000 -0.00005 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00001 0.00000 0.00000 126 2PX 0.00001 0.00000 -0.00002 0.00000 -0.00002 127 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 128 2PZ -0.00001 0.00000 0.00010 0.00000 0.00000 129 3S 0.00036 0.00004 0.00052 0.00001 -0.00029 130 3PX 0.00036 0.00000 -0.00015 0.00006 -0.00144 131 3PY 0.00040 -0.00002 -0.00030 0.00000 0.00000 132 3PZ -0.00009 0.00010 0.00142 0.00000 -0.00004 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00002 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00014 0.00000 0.00000 0.00000 -0.00003 143 2PX 0.00058 0.00000 0.00000 0.00000 -0.00005 144 2PY 0.00001 0.00000 0.00000 0.00000 -0.00016 145 2PZ 0.00128 0.00000 0.00000 0.00000 0.00000 146 3S 0.00092 0.00000 0.00004 -0.00001 -0.00015 147 3PX 0.00353 0.00000 0.00000 0.00004 -0.00104 148 3PY 0.00007 0.00000 0.00000 0.00011 -0.00329 149 3PZ 0.00671 0.00000 -0.00002 -0.00001 0.00015 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00008 0.00000 0.00000 0.00000 -0.00003 152 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 154 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 157 2S 0.00001 0.00000 0.00000 -0.00002 0.00104 158 2PX -0.00001 0.00000 0.00000 -0.00024 0.01219 159 2PY 0.00001 0.00000 0.00000 -0.00005 0.00219 160 2PZ -0.00001 0.00000 0.00000 -0.00011 0.00477 161 3S 0.00016 0.00000 0.00000 0.00061 -0.00735 162 3PX -0.00013 0.00000 -0.00001 -0.00226 0.02342 163 3PY 0.00017 0.00000 0.00000 -0.00071 0.00626 164 3PZ -0.00008 0.00000 -0.00001 -0.00096 0.00742 165 4XX 0.00000 0.00000 0.00000 -0.00009 0.00127 166 4YY 0.00000 0.00000 0.00000 -0.00001 0.00013 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00009 168 4XY 0.00000 0.00000 0.00000 -0.00008 0.00088 169 4XZ 0.00000 0.00000 0.00000 -0.00015 0.00130 170 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00036 171 21 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00016 0.00000 0.00000 0.00000 -0.00016 173 2PX -0.00018 0.00000 0.00000 0.00000 -0.00038 174 2PY -0.00006 0.00000 0.00000 0.00000 -0.00003 175 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00024 176 3S -0.00101 0.00000 0.00002 0.00009 -0.00098 177 3PX 0.00046 0.00000 -0.00002 0.00018 -0.00203 178 3PY 0.00062 0.00000 -0.00001 0.00001 -0.00026 179 3PZ 0.00006 0.00000 0.00000 0.00012 -0.00154 180 4XX 0.00004 0.00000 0.00000 0.00000 0.00004 181 4YY 0.00002 0.00000 0.00000 0.00000 -0.00002 182 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00002 0.00000 0.00000 0.00000 0.00002 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S 0.00025 0.00000 0.00000 0.00000 0.00017 188 23 H 1S -0.00038 0.00000 0.00000 0.00000 0.00000 189 2S -0.00172 0.00000 0.00008 0.00000 0.00009 71 72 73 74 75 71 2PX 0.34621 72 2PY 0.00000 0.43068 73 2PZ 0.00000 0.00000 0.37883 74 3S 0.00000 0.00000 0.00000 0.30238 75 3PX 0.09508 0.00000 0.00000 0.00000 0.10752 76 3PY 0.00000 0.07004 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.09296 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00699 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00197 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00581 0.03852 0.05491 0.05282 0.00177 85 2S 0.00247 0.02221 0.03134 0.03771 -0.00039 86 11 C 1S 0.00000 -0.00286 0.00000 0.00011 0.00000 87 2S 0.00000 0.04297 0.00000 0.00956 0.00000 88 2PX 0.01640 0.00000 0.00000 0.00000 0.02166 89 2PY 0.00000 0.10300 0.00000 0.03203 0.00000 90 2PZ 0.00000 0.00000 0.01211 0.00000 0.00000 91 3S 0.00000 0.03203 0.00000 -0.01174 0.00000 92 3PX 0.02166 0.00000 0.00000 0.00000 0.02493 93 3PY 0.00000 0.01886 0.00000 -0.00774 0.00000 94 3PZ 0.00000 0.00000 0.01873 0.00000 0.00000 95 4XX 0.00000 -0.00167 0.00000 -0.00101 0.00000 96 4YY 0.00000 0.00315 0.00000 0.00361 0.00000 97 4ZZ 0.00000 -0.00128 0.00000 -0.00207 0.00000 98 4XY 0.00205 0.00000 0.00000 0.00000 0.00113 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00234 0.00000 0.00000 101 12 H 1S -0.00001 -0.00045 0.00000 -0.00418 0.00003 102 2S -0.00027 -0.00595 -0.00030 -0.01561 -0.00006 103 13 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 104 2S 0.00001 0.00004 0.00000 0.00040 0.00008 105 14 H 1S -0.00001 -0.00001 0.00000 -0.00055 -0.00060 106 2S -0.00061 -0.00045 -0.00017 -0.00323 -0.00284 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00005 -0.00017 109 2PX -0.00003 0.00000 0.00000 -0.00055 -0.00188 110 2PY 0.00000 0.00000 0.00000 -0.00007 -0.00021 111 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00012 112 3S -0.00037 0.00000 -0.00002 -0.00076 -0.00191 113 3PX -0.00238 0.00019 -0.00018 -0.00413 -0.00956 114 3PY -0.00037 -0.00001 -0.00002 -0.00081 -0.00165 115 3PZ -0.00012 0.00002 0.00015 -0.00023 -0.00061 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 0.00000 -0.00007 -0.00003 124 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00004 125 2S -0.00002 0.00000 0.00000 -0.00022 -0.00065 126 2PX -0.00008 0.00000 0.00000 -0.00141 -0.00046 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00001 129 3S 0.00030 0.00000 -0.00001 -0.00022 0.00035 130 3PX -0.00169 -0.00001 -0.00008 -0.00786 -0.00257 131 3PY 0.00000 -0.00003 0.00000 0.00001 0.00001 132 3PZ -0.00016 0.00000 0.00001 -0.00039 -0.00020 133 4XX 0.00001 0.00000 0.00000 0.00005 0.00034 134 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00007 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00009 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 140 2S 0.00009 0.00001 -0.00001 0.00027 0.00048 141 19 O 1S 0.00000 0.00000 0.00000 -0.00011 0.00000 142 2S -0.00003 -0.00007 -0.00003 0.00175 -0.00001 143 2PX 0.00010 -0.00012 -0.00007 -0.00098 0.00024 144 2PY -0.00010 -0.00033 -0.00004 -0.00391 0.00057 145 2PZ -0.00008 -0.00014 0.00002 0.00032 -0.00092 146 3S -0.00043 0.00138 -0.00129 0.01002 0.00118 147 3PX 0.00070 -0.00111 -0.00130 -0.00459 -0.00122 148 3PY -0.00122 -0.00346 -0.00068 -0.01561 0.00190 149 3PZ -0.00130 -0.00196 -0.00024 0.00201 -0.00340 150 4XX -0.00001 -0.00005 0.00002 0.00008 -0.00011 151 4YY -0.00001 -0.00005 0.00001 -0.00056 -0.00001 152 4ZZ 0.00001 -0.00002 0.00000 -0.00011 0.00004 153 4XY 0.00002 0.00012 -0.00001 -0.00004 0.00001 154 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00007 0.00000 0.00002 0.00002 156 20 O 1S -0.00048 -0.00006 -0.00028 0.00128 0.00012 157 2S 0.00849 0.00171 0.00516 -0.01941 -0.00292 158 2PX 0.01589 0.00662 0.01963 0.00361 0.00058 159 2PY 0.00603 -0.00067 0.00301 0.00274 -0.00034 160 2PZ 0.01886 0.00318 0.00253 0.00548 0.00691 161 3S 0.01469 -0.00371 0.00746 -0.06778 -0.00104 162 3PX 0.01028 0.00756 0.02075 0.00144 -0.00163 163 3PY 0.00943 -0.00376 0.00482 0.00726 -0.00034 164 3PZ 0.01888 0.00399 -0.00207 0.01220 0.00729 165 4XX -0.00098 0.00104 0.00161 0.00209 -0.00128 166 4YY 0.00062 0.00000 0.00028 0.00064 0.00000 167 4ZZ 0.00030 0.00043 -0.00046 0.00073 0.00113 168 4XY 0.00084 0.00020 0.00115 0.00019 0.00001 169 4XZ 0.00070 0.00034 -0.00008 0.00037 0.00001 170 4YZ 0.00123 0.00018 0.00005 0.00012 0.00021 171 21 C 1S 0.00000 0.00000 0.00000 0.00006 0.00014 172 2S -0.00030 -0.00018 -0.00012 -0.00090 -0.00167 173 2PX -0.00036 -0.00014 -0.00041 -0.00264 -0.00116 174 2PY -0.00032 0.00000 -0.00029 0.00040 -0.00157 175 2PZ -0.00061 -0.00016 -0.00003 -0.00187 -0.00288 176 3S -0.00291 -0.00149 -0.00044 0.00149 -0.00489 177 3PX -0.00095 -0.00093 -0.00124 -0.00468 -0.00073 178 3PY -0.00173 -0.00001 -0.00153 0.00071 -0.00141 179 3PZ -0.00361 -0.00101 0.00036 -0.00045 -0.00620 180 4XX 0.00011 -0.00001 0.00010 0.00003 0.00036 181 4YY -0.00006 0.00000 -0.00004 -0.00023 -0.00041 182 4ZZ 0.00007 -0.00001 0.00003 0.00025 0.00021 183 4XY 0.00000 0.00000 0.00004 0.00002 -0.00009 184 4XZ 0.00009 0.00000 0.00004 -0.00010 0.00005 185 4YZ 0.00004 0.00000 -0.00001 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00006 0.00030 187 2S 0.00068 0.00002 0.00003 -0.00031 0.00313 188 23 H 1S 0.00000 0.00000 0.00000 0.00021 0.00010 189 2S -0.00002 -0.00002 0.00051 0.00239 -0.00042 76 77 78 79 80 76 3PY 0.05314 77 3PZ 0.00000 0.09325 78 4XX 0.00000 0.00000 0.00284 79 4YY 0.00000 0.00000 -0.00027 0.00124 80 4ZZ 0.00000 0.00000 -0.00019 -0.00008 0.00166 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.01252 0.02526 -0.00145 -0.00033 0.00234 85 2S 0.01030 0.02356 -0.00256 -0.00044 0.00314 86 11 C 1S -0.00013 0.00000 0.00000 -0.00027 0.00000 87 2S 0.01037 0.00000 -0.00061 0.00367 -0.00064 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.01886 0.00000 -0.00167 0.00315 -0.00128 90 2PZ 0.00000 0.01874 0.00000 0.00000 0.00000 91 3S -0.00774 0.00000 -0.00101 0.00361 -0.00207 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00238 0.00000 -0.00166 0.00143 -0.00096 94 3PZ 0.00000 0.02710 0.00000 0.00000 0.00000 95 4XX -0.00166 0.00000 0.00004 -0.00005 0.00000 96 4YY 0.00143 0.00000 -0.00005 -0.00005 -0.00004 97 4ZZ -0.00096 0.00000 0.00000 -0.00004 0.00005 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00113 0.00000 0.00000 0.00000 101 12 H 1S -0.00397 -0.00012 0.00000 0.00001 0.00000 102 2S -0.00811 0.00007 0.00023 -0.00027 0.00027 103 13 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 104 2S 0.00045 0.00007 0.00000 0.00000 0.00000 105 14 H 1S 0.00020 -0.00018 0.00000 0.00000 0.00000 106 2S 0.00072 -0.00110 -0.00002 0.00005 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00002 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00051 -0.00014 0.00000 0.00000 0.00000 110 2PY 0.00001 -0.00002 0.00000 0.00000 0.00000 111 2PZ 0.00004 0.00020 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00021 -0.00001 0.00000 0.00001 113 3PX 0.00282 -0.00096 -0.00001 -0.00001 0.00003 114 3PY 0.00000 -0.00014 -0.00001 0.00000 0.00000 115 3PZ 0.00017 0.00122 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00004 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 126 2PX -0.00001 -0.00019 0.00001 0.00000 0.00000 127 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 129 3S 0.00000 0.00006 -0.00004 0.00001 0.00001 130 3PX -0.00002 -0.00044 0.00027 -0.00003 -0.00001 131 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00051 0.00003 0.00000 0.00000 133 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 140 2S 0.00001 -0.00021 0.00000 0.00000 0.00000 141 19 O 1S -0.00014 0.00000 0.00000 0.00000 0.00000 142 2S 0.00149 0.00019 0.00000 0.00000 0.00000 143 2PX 0.00014 -0.00032 0.00000 0.00001 0.00000 144 2PY -0.00410 0.00089 0.00000 0.00002 0.00000 145 2PZ -0.00146 -0.00037 0.00000 0.00000 0.00000 146 3S 0.01200 -0.00278 -0.00009 0.00013 0.00004 147 3PX 0.00131 -0.00172 -0.00002 0.00012 0.00008 148 3PY -0.00971 0.00219 -0.00010 0.00036 0.00002 149 3PZ -0.00488 -0.00289 0.00004 0.00004 -0.00004 150 4XX -0.00029 0.00020 0.00000 0.00000 0.00000 151 4YY -0.00055 0.00016 0.00000 0.00000 0.00000 152 4ZZ -0.00014 -0.00003 0.00000 0.00000 0.00000 153 4XY 0.00009 -0.00001 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00024 0.00040 -0.00006 0.00001 0.00000 157 2S 0.00272 -0.00507 0.00138 -0.00019 0.00007 158 2PX 0.00088 0.00353 -0.00096 -0.00048 0.00157 159 2PY 0.00415 0.00004 0.00096 0.00017 0.00023 160 2PZ 0.00111 -0.00136 0.00397 -0.00031 -0.00055 161 3S 0.00116 -0.01270 0.00244 -0.00007 -0.00012 162 3PX 0.00035 0.00188 -0.00195 -0.00143 0.00390 163 3PY 0.01064 0.00017 0.00147 -0.00054 0.00045 164 3PZ 0.00219 -0.00724 0.00627 -0.00099 -0.00197 165 4XX 0.00059 0.00141 -0.00007 -0.00001 0.00008 166 4YY -0.00021 0.00012 0.00010 -0.00004 0.00002 167 4ZZ 0.00015 -0.00059 -0.00001 0.00001 -0.00001 168 4XY 0.00021 0.00007 -0.00005 0.00001 0.00004 169 4XZ 0.00003 0.00008 0.00003 -0.00003 -0.00001 170 4YZ 0.00012 0.00001 0.00016 0.00000 -0.00003 171 21 C 1S 0.00007 0.00002 0.00000 0.00000 0.00000 172 2S -0.00102 0.00026 0.00001 -0.00001 0.00002 173 2PX -0.00012 -0.00122 0.00005 -0.00002 0.00006 174 2PY -0.00078 -0.00112 0.00000 0.00000 0.00003 175 2PZ -0.00017 0.00021 0.00004 -0.00002 0.00003 176 3S -0.00286 0.00277 -0.00004 -0.00010 0.00015 177 3PX -0.00046 -0.00117 -0.00001 -0.00015 0.00042 178 3PY -0.00035 -0.00109 -0.00017 0.00003 0.00009 179 3PZ -0.00134 0.00048 0.00044 -0.00013 -0.00008 180 4XX 0.00003 0.00020 -0.00001 0.00000 0.00001 181 4YY 0.00006 -0.00032 0.00000 0.00000 0.00000 182 4ZZ -0.00012 0.00017 0.00001 0.00000 -0.00001 183 4XY -0.00004 -0.00003 0.00000 0.00000 0.00001 184 4XZ 0.00002 0.00001 0.00001 0.00000 0.00000 185 4YZ -0.00005 -0.00004 0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 187 2S 0.00032 -0.00042 -0.00009 0.00001 0.00003 188 23 H 1S -0.00008 0.00018 0.00000 0.00000 0.00000 189 2S -0.00054 0.00259 0.00009 0.00000 -0.00016 81 82 83 84 85 81 4XY 0.00146 82 4XZ 0.00000 0.00147 83 4YZ 0.00000 0.00000 0.00192 84 10 H 1S 0.00041 0.00023 0.00377 0.21549 85 2S 0.00010 0.00003 0.00064 0.10062 0.12396 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00024 87 2S 0.00000 0.00000 0.00000 -0.00020 -0.00382 88 2PX 0.00205 0.00000 0.00000 -0.00001 -0.00027 89 2PY 0.00000 0.00000 0.00000 -0.00045 -0.00594 90 2PZ 0.00000 0.00000 0.00234 0.00000 -0.00030 91 3S 0.00000 0.00000 0.00000 -0.00418 -0.01561 92 3PX 0.00113 0.00000 0.00000 0.00003 -0.00006 93 3PY 0.00000 0.00000 0.00000 -0.00397 -0.00811 94 3PZ 0.00000 0.00000 0.00113 -0.00012 0.00007 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00023 96 4YY 0.00000 0.00000 0.00000 0.00001 -0.00027 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00027 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 100 4YZ 0.00000 0.00000 -0.00018 0.00004 0.00022 101 12 H 1S 0.00000 0.00000 0.00004 0.00000 -0.00015 102 2S 0.00001 0.00001 0.00022 -0.00015 0.00011 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 106 2S 0.00000 0.00000 0.00001 -0.00011 -0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00011 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 112 3S 0.00000 0.00000 0.00000 0.00002 0.00017 113 3PX -0.00001 -0.00001 0.00000 0.00006 0.00120 114 3PY 0.00000 0.00000 0.00000 0.00002 0.00023 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 126 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00048 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 128 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 129 3S 0.00000 0.00000 0.00000 -0.00008 -0.00017 130 3PX 0.00000 0.00002 0.00000 -0.00081 -0.00194 131 3PY -0.00002 0.00000 0.00000 0.00003 0.00021 132 3PZ 0.00000 -0.00001 0.00000 -0.00026 -0.00063 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 136 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 140 2S 0.00000 0.00000 0.00000 0.00000 0.00027 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00003 143 2PX 0.00001 0.00000 0.00001 0.00000 0.00010 144 2PY 0.00001 0.00000 0.00001 0.00000 0.00014 145 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 146 3S 0.00003 -0.00003 0.00000 0.00001 0.00029 147 3PX 0.00007 0.00000 0.00007 0.00002 0.00085 148 3PY 0.00013 -0.00004 0.00009 0.00003 0.00122 149 3PZ 0.00004 0.00000 -0.00001 0.00000 -0.00018 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00001 0.00000 0.00000 0.00000 0.00002 152 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 156 20 O 1S -0.00005 -0.00008 -0.00003 0.00000 0.00016 157 2S 0.00089 0.00157 0.00056 -0.00006 -0.00225 158 2PX 0.00038 0.00289 0.00116 -0.00004 -0.00058 159 2PY 0.00025 0.00116 0.00016 -0.00001 -0.00012 160 2PZ 0.00125 0.00026 -0.00003 -0.00014 -0.00325 161 3S 0.00096 0.00101 0.00085 -0.00308 -0.01369 162 3PX 0.00001 0.00088 0.00071 -0.00017 0.00034 163 3PY 0.00071 0.00077 0.00045 -0.00010 -0.00030 164 3PZ 0.00073 -0.00001 0.00002 -0.00288 -0.01157 165 4XX 0.00004 0.00005 -0.00001 0.00003 0.00011 166 4YY 0.00002 0.00009 0.00001 0.00000 0.00015 167 4ZZ 0.00000 -0.00002 -0.00001 0.00008 0.00047 168 4XY 0.00000 0.00013 -0.00003 0.00001 0.00002 169 4XZ 0.00003 0.00005 0.00000 0.00006 0.00007 170 4YZ -0.00002 0.00001 0.00000 0.00001 0.00004 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00001 0.00002 0.00000 0.00020 173 2PX 0.00004 0.00006 0.00004 0.00000 0.00020 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00017 175 2PZ 0.00004 0.00005 0.00002 0.00000 0.00029 176 3S 0.00005 -0.00005 0.00008 0.00014 0.00131 177 3PX 0.00005 0.00006 0.00006 0.00015 0.00123 178 3PY -0.00007 -0.00006 -0.00006 0.00018 0.00115 179 3PZ 0.00002 -0.00001 0.00004 0.00008 0.00056 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 183 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 -0.00001 0.00000 0.00008 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S -0.00001 -0.00003 0.00001 -0.00001 -0.00038 86 87 88 89 90 86 11 C 1S 2.05255 87 2S -0.01389 0.33288 88 2PX 0.00000 0.00000 0.34619 89 2PY 0.00000 0.00000 0.00000 0.43072 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.37880 91 3S -0.03170 0.22133 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.09507 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.07005 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.09297 95 4XX -0.00093 -0.00929 0.00000 0.00000 0.00000 96 4YY -0.00136 -0.00072 0.00000 0.00000 0.00000 97 4ZZ -0.00124 -0.00292 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00236 0.03823 0.00580 0.03856 0.05487 102 2S -0.00192 0.02241 0.00246 0.02223 0.03131 103 13 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 104 2S 0.00001 -0.00009 -0.00061 -0.00045 -0.00017 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00001 0.00004 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 109 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00029 0.00030 0.00000 -0.00001 113 3PX 0.00006 -0.00143 -0.00169 -0.00001 -0.00008 114 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 115 3PZ 0.00000 -0.00004 -0.00016 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00009 0.00001 -0.00001 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00000 0.00003 -0.00037 0.00000 -0.00002 130 3PX 0.00002 -0.00038 -0.00238 0.00019 -0.00018 131 3PY 0.00000 -0.00004 -0.00037 -0.00001 -0.00002 132 3PZ 0.00000 -0.00003 -0.00012 0.00002 0.00015 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 -0.00006 -0.00048 -0.00006 -0.00028 142 2S -0.00002 0.00104 0.00849 0.00171 0.00516 143 2PX -0.00024 0.01219 0.01591 0.00660 0.01964 144 2PY -0.00005 0.00218 0.00601 -0.00067 0.00300 145 2PZ -0.00011 0.00477 0.01887 0.00318 0.00253 146 3S 0.00061 -0.00735 0.01469 -0.00371 0.00746 147 3PX -0.00226 0.02343 0.01030 0.00755 0.02077 148 3PY -0.00071 0.00625 0.00941 -0.00375 0.00481 149 3PZ -0.00096 0.00742 0.01889 0.00399 -0.00207 150 4XX -0.00009 0.00127 -0.00098 0.00104 0.00161 151 4YY -0.00001 0.00012 0.00061 0.00000 0.00028 152 4ZZ -0.00001 0.00009 0.00030 0.00043 -0.00046 153 4XY -0.00008 0.00087 0.00084 0.00020 0.00115 154 4XZ -0.00015 0.00130 0.00071 0.00034 -0.00008 155 4YZ -0.00004 0.00036 0.00123 0.00018 0.00005 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 158 2PX 0.00000 -0.00005 0.00010 -0.00012 -0.00007 159 2PY 0.00000 -0.00016 -0.00010 -0.00034 -0.00004 160 2PZ 0.00000 0.00000 -0.00008 -0.00014 0.00002 161 3S -0.00001 -0.00015 -0.00043 0.00138 -0.00129 162 3PX 0.00004 -0.00104 0.00070 -0.00111 -0.00130 163 3PY 0.00011 -0.00329 -0.00122 -0.00346 -0.00068 164 3PZ -0.00001 0.00015 -0.00130 -0.00196 -0.00025 165 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 166 4YY 0.00000 -0.00003 -0.00001 -0.00005 0.00001 167 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 168 4XY 0.00000 0.00002 0.00002 0.00012 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00002 0.00002 0.00007 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00016 -0.00030 -0.00018 -0.00012 173 2PX 0.00000 -0.00038 -0.00036 -0.00014 -0.00041 174 2PY 0.00000 -0.00003 -0.00032 0.00000 -0.00029 175 2PZ 0.00000 -0.00024 -0.00061 -0.00016 -0.00003 176 3S 0.00009 -0.00098 -0.00291 -0.00150 -0.00044 177 3PX 0.00018 -0.00203 -0.00095 -0.00093 -0.00124 178 3PY 0.00001 -0.00026 -0.00173 -0.00001 -0.00153 179 3PZ 0.00012 -0.00154 -0.00361 -0.00101 0.00036 180 4XX 0.00000 0.00004 0.00011 -0.00001 0.00010 181 4YY 0.00000 -0.00002 -0.00006 0.00000 -0.00004 182 4ZZ 0.00000 0.00001 0.00007 -0.00001 0.00003 183 4XY 0.00000 0.00002 0.00000 0.00000 0.00004 184 4XZ 0.00000 0.00001 0.00009 0.00000 0.00004 185 4YZ 0.00000 0.00000 0.00004 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00017 0.00068 0.00002 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00009 -0.00002 -0.00002 0.00051 91 92 93 94 95 91 3S 0.30237 92 3PX 0.00000 0.10750 93 3PY 0.00000 0.00000 0.05313 94 3PZ 0.00000 0.00000 0.00000 0.09327 95 4XX -0.00699 0.00000 0.00000 0.00000 0.00284 96 4YY -0.00001 0.00000 0.00000 0.00000 -0.00027 97 4ZZ -0.00198 0.00000 0.00000 0.00000 -0.00019 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.05282 0.00177 0.01253 0.02524 -0.00145 102 2S 0.03771 -0.00039 0.01032 0.02355 -0.00256 103 13 H 1S -0.00055 -0.00060 0.00020 -0.00018 0.00000 104 2S -0.00322 -0.00284 0.00072 -0.00110 -0.00002 105 14 H 1S 0.00001 -0.00001 0.00003 0.00000 0.00000 106 2S 0.00040 0.00008 0.00045 0.00007 0.00000 107 15 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 108 2S -0.00022 -0.00065 0.00000 -0.00006 0.00000 109 2PX -0.00141 -0.00046 -0.00001 -0.00019 0.00001 110 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 2PZ -0.00006 0.00001 0.00000 -0.00011 0.00000 112 3S -0.00022 0.00035 0.00000 0.00006 -0.00004 113 3PX -0.00786 -0.00257 -0.00002 -0.00044 0.00027 114 3PY 0.00001 0.00001 -0.00005 0.00000 0.00000 115 3PZ -0.00039 -0.00020 0.00000 0.00051 0.00003 116 4XX 0.00005 0.00034 0.00000 0.00003 0.00000 117 4YY -0.00002 -0.00007 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00009 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00001 0.00000 -0.00002 0.00000 123 2S 0.00027 0.00048 0.00001 -0.00021 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00005 -0.00017 -0.00002 0.00000 0.00000 126 2PX -0.00055 -0.00188 0.00051 -0.00014 0.00000 127 2PY -0.00007 -0.00021 0.00001 -0.00002 0.00000 128 2PZ -0.00003 -0.00012 0.00004 0.00020 0.00000 129 3S -0.00076 -0.00191 -0.00001 -0.00020 -0.00001 130 3PX -0.00413 -0.00956 0.00282 -0.00096 -0.00001 131 3PY -0.00081 -0.00165 0.00000 -0.00014 -0.00001 132 3PZ -0.00023 -0.00061 0.00017 0.00122 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00007 -0.00003 -0.00001 0.00004 0.00000 141 19 O 1S 0.00128 0.00012 -0.00024 0.00040 -0.00006 142 2S -0.01941 -0.00292 0.00272 -0.00507 0.00138 143 2PX 0.00361 0.00059 0.00087 0.00354 -0.00096 144 2PY 0.00274 -0.00034 0.00416 0.00004 0.00096 145 2PZ 0.00548 0.00691 0.00110 -0.00136 0.00397 146 3S -0.06778 -0.00104 0.00117 -0.01270 0.00244 147 3PX 0.00145 -0.00163 0.00035 0.00188 -0.00195 148 3PY 0.00725 -0.00035 0.01064 0.00017 0.00147 149 3PZ 0.01220 0.00729 0.00218 -0.00724 0.00627 150 4XX 0.00209 -0.00128 0.00059 0.00141 -0.00007 151 4YY 0.00064 0.00000 -0.00021 0.00012 0.00010 152 4ZZ 0.00073 0.00114 0.00015 -0.00059 -0.00001 153 4XY 0.00019 0.00001 0.00021 0.00007 -0.00005 154 4XZ 0.00037 0.00001 0.00003 0.00008 0.00003 155 4YZ 0.00012 0.00021 0.00012 0.00001 0.00016 156 20 O 1S -0.00011 0.00000 -0.00014 0.00000 0.00000 157 2S 0.00175 -0.00001 0.00149 0.00019 0.00000 158 2PX -0.00098 0.00024 0.00014 -0.00032 0.00000 159 2PY -0.00391 0.00057 -0.00411 0.00089 0.00000 160 2PZ 0.00032 -0.00091 -0.00146 -0.00037 0.00000 161 3S 0.01001 0.00118 0.01200 -0.00278 -0.00009 162 3PX -0.00459 -0.00122 0.00131 -0.00172 -0.00002 163 3PY -0.01562 0.00190 -0.00972 0.00219 -0.00010 164 3PZ 0.00201 -0.00340 -0.00487 -0.00289 0.00004 165 4XX 0.00008 -0.00011 -0.00029 0.00020 0.00000 166 4YY -0.00056 -0.00001 -0.00055 0.00016 0.00000 167 4ZZ -0.00011 0.00004 -0.00014 -0.00003 0.00000 168 4XY -0.00004 0.00001 0.00009 -0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00002 0.00002 0.00002 0.00000 0.00000 171 21 C 1S 0.00006 0.00014 0.00007 0.00002 0.00000 172 2S -0.00090 -0.00167 -0.00102 0.00026 0.00001 173 2PX -0.00264 -0.00116 -0.00012 -0.00122 0.00005 174 2PY 0.00040 -0.00157 -0.00078 -0.00112 0.00000 175 2PZ -0.00187 -0.00288 -0.00017 0.00021 0.00004 176 3S 0.00149 -0.00488 -0.00286 0.00277 -0.00004 177 3PX -0.00468 -0.00073 -0.00046 -0.00116 -0.00001 178 3PY 0.00071 -0.00141 -0.00035 -0.00109 -0.00017 179 3PZ -0.00045 -0.00620 -0.00134 0.00048 0.00044 180 4XX 0.00003 0.00036 0.00003 0.00020 -0.00001 181 4YY -0.00023 -0.00041 0.00006 -0.00032 0.00000 182 4ZZ 0.00025 0.00021 -0.00012 0.00017 0.00001 183 4XY 0.00002 -0.00009 -0.00004 -0.00003 0.00000 184 4XZ -0.00010 0.00005 0.00002 0.00001 0.00001 185 4YZ 0.00000 0.00002 -0.00005 -0.00004 0.00001 186 22 H 1S 0.00006 0.00030 0.00000 0.00004 0.00000 187 2S -0.00031 0.00313 0.00032 -0.00042 -0.00009 188 23 H 1S 0.00021 0.00010 -0.00008 0.00018 0.00000 189 2S 0.00239 -0.00042 -0.00054 0.00259 0.00009 96 97 98 99 100 96 4YY 0.00124 97 4ZZ -0.00008 0.00166 98 4XY 0.00000 0.00000 0.00146 99 4XZ 0.00000 0.00000 0.00000 0.00147 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 101 12 H 1S -0.00033 0.00234 0.00041 0.00023 0.00377 102 2S -0.00044 0.00314 0.00010 0.00003 0.00064 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00001 0.00000 0.00000 0.00000 113 3PX -0.00003 -0.00001 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00000 0.00001 0.00000 0.00000 0.00000 130 3PX -0.00001 0.00003 -0.00001 -0.00001 0.00000 131 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00001 0.00000 -0.00005 -0.00008 -0.00003 142 2S -0.00019 0.00007 0.00089 0.00157 0.00055 143 2PX -0.00048 0.00157 0.00038 0.00289 0.00116 144 2PY 0.00017 0.00023 0.00025 0.00115 0.00016 145 2PZ -0.00031 -0.00055 0.00125 0.00026 -0.00003 146 3S -0.00007 -0.00012 0.00096 0.00101 0.00085 147 3PX -0.00143 0.00390 0.00001 0.00088 0.00070 148 3PY -0.00054 0.00045 0.00071 0.00076 0.00045 149 3PZ -0.00099 -0.00197 0.00073 -0.00001 0.00002 150 4XX -0.00001 0.00008 0.00004 0.00005 -0.00001 151 4YY -0.00004 0.00002 0.00002 0.00009 0.00001 152 4ZZ 0.00001 -0.00001 0.00000 -0.00002 -0.00001 153 4XY 0.00001 0.00004 0.00000 0.00013 -0.00003 154 4XZ -0.00003 -0.00001 0.00003 0.00005 0.00000 155 4YZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 159 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 160 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 161 3S 0.00013 0.00004 0.00003 -0.00003 0.00000 162 3PX 0.00012 0.00008 0.00007 0.00000 0.00007 163 3PY 0.00036 0.00002 0.00013 -0.00004 0.00009 164 3PZ 0.00004 -0.00004 0.00004 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00002 0.00002 0.00001 0.00002 173 2PX -0.00002 0.00006 0.00004 0.00006 0.00004 174 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 175 2PZ -0.00002 0.00003 0.00004 0.00005 0.00002 176 3S -0.00010 0.00015 0.00005 -0.00005 0.00008 177 3PX -0.00015 0.00042 0.00005 0.00006 0.00006 178 3PY 0.00003 0.00009 -0.00007 -0.00006 -0.00006 179 3PZ -0.00013 -0.00008 0.00002 -0.00001 0.00004 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 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 0.00003 0.00000 0.00001 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00016 -0.00001 -0.00003 0.00001 101 102 103 104 105 101 12 H 1S 0.21549 102 2S 0.10062 0.12396 103 13 H 1S 0.00000 -0.00011 0.21714 104 2S -0.00011 -0.00016 0.11577 0.16496 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21714 106 2S 0.00000 -0.00003 0.00000 0.00000 0.11577 107 15 C 1S 0.00000 0.00000 0.00000 0.00019 0.00000 108 2S 0.00000 -0.00003 -0.00019 -0.00267 0.00000 109 2PX -0.00001 -0.00048 -0.00019 -0.00255 0.00000 110 2PY 0.00000 0.00002 -0.00047 -0.00651 0.00000 111 2PZ 0.00000 -0.00005 -0.00007 -0.00039 0.00000 112 3S -0.00007 -0.00017 -0.00450 -0.01535 0.00015 113 3PX -0.00081 -0.00194 -0.00158 -0.00582 0.00000 114 3PY 0.00003 0.00021 -0.00036 -0.00203 0.00033 115 3PZ -0.00026 -0.00063 -0.00043 -0.00017 0.00000 116 4XX 0.00000 -0.00004 -0.00001 -0.00026 0.00000 117 4YY 0.00000 0.00000 0.00009 0.00097 0.00000 118 4ZZ 0.00000 0.00002 -0.00001 -0.00025 0.00000 119 4XY 0.00000 -0.00001 0.00004 0.00009 0.00000 120 4XZ 0.00000 0.00000 -0.00001 -0.00008 0.00000 121 4YZ 0.00000 0.00000 0.00002 0.00008 0.00000 122 16 H 1S 0.00000 0.00003 -0.00001 -0.00105 0.00000 123 2S 0.00000 0.00027 -0.00104 -0.00590 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00013 -0.00019 126 2PX 0.00000 0.00011 0.00000 0.00003 -0.00019 127 2PY 0.00000 0.00000 0.00000 0.00051 -0.00048 128 2PZ 0.00000 0.00003 0.00000 0.00001 -0.00007 129 3S 0.00002 0.00017 0.00015 0.00219 -0.00450 130 3PX 0.00006 0.00120 0.00000 0.00018 -0.00158 131 3PY 0.00002 0.00023 0.00033 0.00392 -0.00036 132 3PZ 0.00000 0.00027 0.00000 -0.00004 -0.00043 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4YY 0.00000 0.00000 0.00000 -0.00001 0.00009 135 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 136 4XY 0.00000 0.00000 0.00000 -0.00001 0.00004 137 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 0.00002 0.00000 -0.00014 -0.00104 141 19 O 1S 0.00000 0.00016 0.00000 0.00000 0.00000 142 2S -0.00006 -0.00225 0.00000 0.00002 0.00000 143 2PX -0.00004 -0.00058 0.00000 0.00000 0.00000 144 2PY -0.00001 -0.00012 0.00000 0.00002 0.00000 145 2PZ -0.00014 -0.00325 0.00000 0.00000 0.00000 146 3S -0.00308 -0.01369 0.00000 0.00026 0.00000 147 3PX -0.00017 0.00033 0.00000 0.00011 0.00000 148 3PY -0.00010 -0.00030 0.00000 0.00012 0.00000 149 3PZ -0.00288 -0.01157 0.00000 0.00001 0.00000 150 4XX 0.00003 0.00011 0.00000 -0.00001 0.00000 151 4YY 0.00000 0.00015 0.00000 0.00000 0.00000 152 4ZZ 0.00008 0.00047 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 154 4XZ 0.00006 0.00007 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 161 3S 0.00001 0.00029 0.00000 0.00000 0.00000 162 3PX 0.00002 0.00085 0.00000 -0.00001 0.00000 163 3PY 0.00003 0.00122 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00020 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00029 0.00000 0.00000 0.00000 176 3S 0.00014 0.00131 0.00000 -0.00001 0.00000 177 3PX 0.00015 0.00123 0.00000 -0.00001 0.00000 178 3PY 0.00019 0.00115 0.00000 -0.00001 0.00000 179 3PZ 0.00008 0.00056 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00008 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00038 0.00000 0.00001 0.00000 106 107 108 109 110 106 2S 0.16496 107 15 C 1S 0.00000 2.05271 108 2S 0.00013 -0.01361 0.32496 109 2PX 0.00003 0.00000 0.00000 0.36896 110 2PY 0.00051 0.00000 0.00000 0.00000 0.41336 111 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00219 -0.02960 0.20115 0.00000 0.00000 113 3PX 0.00018 0.00000 0.00000 0.10336 0.00000 114 3PY 0.00392 0.00000 0.00000 0.00000 0.07886 115 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00113 -0.00672 0.00000 0.00000 117 4YY -0.00001 -0.00134 -0.00218 0.00000 0.00000 118 4ZZ -0.00001 -0.00127 -0.00380 0.00000 0.00000 119 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00198 0.03084 0.02436 0.02408 123 2S -0.00014 -0.00120 0.01190 0.01601 0.01557 124 17 C 1S 0.00019 0.00000 -0.00047 0.00000 -0.00258 125 2S -0.00267 -0.00047 0.00970 0.00000 0.04009 126 2PX -0.00255 0.00000 0.00000 0.01117 0.00000 127 2PY -0.00651 -0.00258 0.04009 0.00000 0.09682 128 2PZ -0.00039 0.00000 0.00000 0.00000 0.00000 129 3S -0.01535 -0.00027 0.01148 0.00000 0.03098 130 3PX -0.00582 0.00000 0.00000 0.01910 0.00000 131 3PY -0.00203 -0.00172 0.02369 0.00000 0.01764 132 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 133 4XX -0.00025 0.00000 -0.00042 0.00000 -0.00106 134 4YY 0.00097 -0.00026 0.00362 0.00000 0.00223 135 4ZZ -0.00025 0.00000 -0.00047 0.00000 -0.00112 136 4XY 0.00009 0.00000 0.00000 0.00201 0.00000 137 4XZ -0.00008 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00008 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00105 0.00000 -0.00017 -0.00007 -0.00057 140 2S -0.00590 0.00019 -0.00265 -0.00091 -0.00839 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00026 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00011 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00012 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 165 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 0.39023 112 3S 0.00000 0.25009 113 3PX 0.00000 0.00000 0.12000 114 3PY 0.00000 0.00000 0.00000 0.06236 115 3PZ 0.09567 0.00000 0.00000 0.00000 0.09328 116 4XX 0.00000 -0.00354 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00196 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00155 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.04946 0.04347 0.00828 0.01002 0.02191 123 2S 0.03423 0.03825 0.00516 0.00741 0.02134 124 17 C 1S 0.00000 -0.00027 0.00000 -0.00172 0.00000 125 2S 0.00000 0.01148 0.00000 0.02369 0.00000 126 2PX 0.00000 0.00000 0.01910 0.00000 0.00000 127 2PY 0.00000 0.03097 0.00000 0.01763 0.00000 128 2PZ 0.00839 0.00000 0.00000 0.00000 0.01655 129 3S 0.00000 -0.00964 0.00000 0.00844 0.00000 130 3PX 0.00000 0.00000 0.02602 0.00000 0.00000 131 3PY 0.00000 0.00843 0.00000 0.00145 0.00000 132 3PZ 0.01655 0.00000 0.00000 0.00000 0.02466 133 4XX 0.00000 -0.00148 0.00000 -0.00163 0.00000 134 4YY 0.00000 0.00401 0.00000 0.00113 0.00000 135 4ZZ 0.00000 -0.00135 0.00000 -0.00110 0.00000 136 4XY 0.00000 0.00000 0.00097 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00210 0.00000 0.00000 0.00000 0.00084 139 18 H 1S -0.00007 -0.00417 0.00012 -0.00334 0.00019 140 2S -0.00153 -0.01700 0.00059 -0.01421 -0.00034 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00024 0.00001 -0.00003 147 3PX 0.00000 0.00008 0.00030 0.00004 0.00002 148 3PY 0.00000 -0.00002 -0.00003 0.00001 0.00000 149 3PZ 0.00000 -0.00003 -0.00005 0.00000 0.00003 150 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00002 0.00006 0.00001 0.00000 162 3PX 0.00000 0.00004 0.00032 0.00005 -0.00003 163 3PY 0.00000 0.00001 0.00002 0.00000 0.00001 164 3PZ 0.00000 0.00000 -0.00004 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00004 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00003 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00005 0.00000 0.00001 116 117 118 119 120 116 4XX 0.00092 117 4YY -0.00008 0.00114 118 4ZZ 0.00007 -0.00006 0.00089 119 4XY 0.00000 0.00000 0.00000 0.00095 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00039 -0.00082 0.00160 0.00114 0.00172 123 2S 0.00025 -0.00134 0.00254 0.00027 0.00030 124 17 C 1S 0.00000 -0.00026 0.00000 0.00000 0.00000 125 2S -0.00042 0.00362 -0.00047 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00201 0.00000 127 2PY -0.00106 0.00223 -0.00112 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00148 0.00401 -0.00135 0.00000 0.00000 130 3PX 0.00000 0.00000 0.00000 0.00097 0.00000 131 3PY -0.00163 0.00113 -0.00110 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00001 -0.00004 0.00001 0.00000 0.00000 134 4YY -0.00004 -0.00008 -0.00004 0.00000 0.00000 135 4ZZ 0.00001 -0.00004 0.00002 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00012 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00002 0.00000 0.00003 0.00000 140 2S 0.00011 -0.00017 0.00014 0.00012 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 121 122 123 124 125 121 4YZ 0.00117 122 16 H 1S 0.00226 0.21693 123 2S 0.00052 0.11783 0.17164 124 17 C 1S 0.00000 0.00000 0.00019 2.05271 125 2S 0.00000 -0.00017 -0.00265 -0.01361 0.32496 126 2PX 0.00000 -0.00007 -0.00091 0.00000 0.00000 127 2PY 0.00000 -0.00057 -0.00840 0.00000 0.00000 128 2PZ 0.00210 -0.00007 -0.00152 0.00000 0.00000 129 3S 0.00000 -0.00417 -0.01700 -0.02960 0.20116 130 3PX 0.00000 0.00012 0.00059 0.00000 0.00000 131 3PY 0.00000 -0.00334 -0.01421 0.00000 0.00000 132 3PZ 0.00084 0.00019 -0.00033 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00011 -0.00113 -0.00673 134 4YY 0.00000 0.00002 -0.00017 -0.00134 -0.00219 135 4ZZ 0.00000 0.00000 0.00014 -0.00127 -0.00379 136 4XY 0.00000 0.00003 0.00012 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ -0.00022 0.00005 0.00026 0.00000 0.00000 139 18 H 1S 0.00005 -0.00001 -0.00093 -0.00198 0.03084 140 2S 0.00026 -0.00093 -0.00553 -0.00120 0.01190 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 126 127 128 129 130 126 2PX 0.36896 127 2PY 0.00000 0.41337 128 2PZ 0.00000 0.00000 0.39023 129 3S 0.00000 0.00000 0.00000 0.25010 130 3PX 0.10336 0.00000 0.00000 0.00000 0.12001 131 3PY 0.00000 0.07887 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.09566 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00354 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00196 0.00000 135 4ZZ 0.00000 0.00000 0.00000 -0.00154 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.02435 0.02403 0.04951 0.04347 0.00828 140 2S 0.01601 0.01554 0.03427 0.03825 0.00516 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00002 0.00006 147 3PX 0.00000 0.00000 0.00000 0.00004 0.00032 148 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00024 162 3PX 0.00001 0.00000 0.00000 0.00008 0.00030 163 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00003 164 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 -0.00001 -0.00004 177 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 131 132 133 134 135 131 3PY 0.06237 132 3PZ 0.00000 0.09326 133 4XX 0.00000 0.00000 0.00092 134 4YY 0.00000 0.00000 -0.00008 0.00114 135 4ZZ 0.00000 0.00000 0.00007 -0.00006 0.00089 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.01000 0.02193 -0.00039 -0.00082 0.00160 140 2S 0.00739 0.02135 0.00026 -0.00135 0.00254 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00005 -0.00003 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 -0.00003 0.00000 0.00000 0.00000 162 3PX 0.00004 0.00002 0.00000 0.00000 0.00000 163 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 136 137 138 139 140 136 4XY 0.00095 137 4XZ 0.00000 0.00067 138 4YZ 0.00000 0.00000 0.00117 139 18 H 1S 0.00113 0.00172 0.00226 0.21693 140 2S 0.00027 0.00030 0.00052 0.11783 0.17164 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.04159 0.50359 143 2PX 0.00000 0.00000 0.64790 144 2PY 0.00000 0.00000 0.00000 0.66559 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.71653 146 3S -0.04102 0.45246 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21180 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23212 150 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 152 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00039 0.00000 -0.00113 0.00000 162 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 163 3PY 0.00002 -0.00063 0.00000 -0.00629 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01257 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00933 0.02344 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00262 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 146 147 148 149 150 146 3S 0.75617 147 3PX 0.00000 0.26577 148 3PY 0.00000 0.00000 0.26977 149 3PZ 0.00000 0.00000 0.00000 0.30853 150 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 151 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 152 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 157 2S 0.00039 0.00000 -0.00063 0.00000 0.00000 158 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 159 2PY -0.00113 0.00000 -0.00630 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 161 3S 0.00661 0.00000 -0.00516 0.00000 -0.00002 162 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 163 3PY -0.00516 0.00000 -0.02518 0.00000 -0.00006 164 3PZ 0.00000 0.00000 0.00000 0.00163 0.00000 165 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00002 0.00000 -0.00005 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00324 0.02933 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01401 0.00122 -0.00008 174 2PY 0.00788 0.00862 0.01972 0.01197 -0.00038 175 2PZ 0.00307 0.00159 0.01545 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00042 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00313 0.00455 -0.00009 0.00761 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00220 -0.02177 -0.00267 0.00434 0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00584 0.00419 -0.00312 -0.03003 -0.00022 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00008 0.00079 153 4XY 0.00000 0.00000 0.00161 154 4XZ 0.00000 0.00000 0.00000 0.00045 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00002 -0.00005 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.04159 0.50359 158 2PX 0.00000 0.00000 0.64790 159 2PY 0.00000 0.00000 0.00000 0.66563 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.71650 161 3S -0.04102 0.45245 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21182 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23210 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 167 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00252 0.01256 0.00249 173 2PX -0.00012 0.00238 -0.00015 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02340 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01135 -0.00004 176 3S 0.00106 -0.01601 0.00166 0.00999 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00177 178 3PY -0.00015 0.00067 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00254 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00032 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00002 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00100 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00756 161 162 163 164 165 161 3S 0.75617 162 3PX 0.00000 0.26577 163 3PY 0.00000 0.00000 0.26982 164 3PZ 0.00000 0.00000 0.00000 0.30849 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00288 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01968 0.01198 -0.00038 175 2PZ 0.00308 0.00160 0.01546 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02199 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00233 -0.00032 178 3PY -0.00312 0.00455 -0.00009 0.00761 -0.00014 179 3PZ -0.00504 0.00431 0.00682 0.00837 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00138 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00064 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00219 -0.02178 -0.00266 0.00434 0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00585 0.00420 -0.00312 -0.03003 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00190 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04979 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29270 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42488 176 3S -0.02762 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06206 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02576 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00275 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01186 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72498 4 2PY 0.68460 5 2PZ 0.69614 6 3S 0.58935 7 3PX 0.33283 8 3PY 0.27012 9 3PZ 0.28725 10 4XX 0.00504 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00717 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61233 19 2PY 0.72535 20 2PZ 0.68248 21 3S 0.59619 22 3PX 0.32771 23 3PY 0.24311 24 3PZ 0.25791 25 4XX -0.01515 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68245 36 3S 0.59618 37 3PX 0.32769 38 3PY 0.24310 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68459 50 2PZ 0.69615 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27008 54 3PZ 0.28730 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00969 60 4YZ 0.00762 61 5 H 1S 0.53198 62 2S 0.32148 63 6 H 1S 0.52953 64 2S 0.32409 65 7 H 1S 0.53200 66 2S 0.32146 67 8 H 1S 0.52953 68 2S 0.32409 69 9 C 1S 1.99219 70 2S 0.70394 71 2PX 0.59317 72 2PY 0.75706 73 2PZ 0.65432 74 3S 0.49499 75 3PX 0.25388 76 3PY 0.17398 77 3PZ 0.26762 78 4XX -0.00743 79 4YY 0.00526 80 4ZZ -0.00002 81 4XY 0.01112 82 4XZ 0.01090 83 4YZ 0.01425 84 10 H 1S 0.52971 85 2S 0.30213 86 11 C 1S 1.99219 87 2S 0.70394 88 2PX 0.59315 89 2PY 0.75712 90 2PZ 0.65427 91 3S 0.49499 92 3PX 0.25384 93 3PY 0.17401 94 3PZ 0.26764 95 4XX -0.00742 96 4YY 0.00527 97 4ZZ -0.00003 98 4XY 0.01112 99 4XZ 0.01091 100 4YZ 0.01425 101 12 H 1S 0.52970 102 2S 0.30213 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99191 108 2S 0.70501 109 2PX 0.64894 110 2PY 0.74797 111 2PZ 0.68317 112 3S 0.50000 113 3PX 0.32199 114 3PY 0.20203 115 3PZ 0.30106 116 4XX -0.01177 117 4YY 0.00155 118 4ZZ -0.00528 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64892 127 2PY 0.74798 128 2PZ 0.68318 129 3S 0.50001 130 3PX 0.32201 131 3PY 0.20202 132 3PZ 0.30105 133 4XX -0.01177 134 4YY 0.00154 135 4ZZ -0.00527 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93696 144 2PY 0.96355 145 2PZ 1.01237 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55957 149 3PZ 0.56881 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96360 160 2PZ 1.01234 161 3S 1.00624 162 3PX 0.52122 163 3PY 0.55963 164 3PZ 0.56876 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53060 175 2PZ 0.72491 176 3S 0.45531 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54161 189 2S 0.31785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060562 0.374481 -0.033027 0.333668 0.352753 0.375822 2 C 0.374481 4.999275 -0.022713 -0.033019 -0.033808 -0.039440 3 C -0.033027 -0.022713 4.999243 0.374476 0.001389 0.002383 4 C 0.333668 -0.033019 0.374476 5.060602 -0.027671 -0.034063 5 H 0.352753 -0.033808 0.001389 -0.027671 0.605927 -0.042568 6 H 0.375822 -0.039440 0.002383 -0.034063 -0.042568 0.602094 7 H -0.027674 0.001388 -0.033818 0.352743 -0.012410 0.004406 8 H -0.034060 0.002385 -0.039430 0.375819 0.004404 -0.012447 9 C -0.004124 0.109652 -0.006322 -0.014418 -0.010498 0.002064 10 H 0.000461 -0.018630 0.001041 0.000286 0.000522 -0.000059 11 C -0.014414 -0.006324 0.109647 -0.004115 0.000554 0.000341 12 H 0.000286 0.001041 -0.018620 0.000461 -0.000050 0.000003 13 H 0.005215 0.000137 0.361912 -0.051202 -0.000156 -0.000112 14 H -0.051197 0.361914 0.000137 0.005215 -0.000668 -0.000655 15 C -0.031229 -0.043951 0.553432 -0.023513 0.001073 0.001688 16 H -0.000156 0.006078 -0.052127 0.005698 0.000017 -0.000001 17 C -0.023518 0.553421 -0.043945 -0.031237 0.003493 -0.005865 18 H 0.005698 -0.052128 0.006077 -0.000156 -0.000199 -0.000050 19 O 0.000320 -0.000388 -0.010790 -0.004494 0.000123 -0.000028 20 O -0.004489 -0.010795 -0.000389 0.000321 0.013069 0.000029 21 C -0.000448 0.000260 0.000260 -0.000448 -0.000291 -0.000014 22 H 0.000065 -0.000074 -0.000074 0.000065 0.000258 -0.000002 23 H 0.000521 0.000714 0.000715 0.000522 -0.001800 0.000088 7 8 9 10 11 12 1 C -0.027674 -0.034060 -0.004124 0.000461 -0.014414 0.000286 2 C 0.001388 0.002385 0.109652 -0.018630 -0.006324 0.001041 3 C -0.033818 -0.039430 -0.006322 0.001041 0.109647 -0.018620 4 C 0.352743 0.375819 -0.014418 0.000286 -0.004115 0.000461 5 H -0.012410 0.004404 -0.010498 0.000522 0.000554 -0.000050 6 H 0.004406 -0.012447 0.002064 -0.000059 0.000341 0.000003 7 H 0.605953 -0.042571 0.000553 -0.000050 -0.010506 0.000522 8 H -0.042571 0.602092 0.000342 0.000003 0.002064 -0.000059 9 C 0.000553 0.000342 4.923707 0.381033 0.490226 -0.042177 10 H -0.000050 0.000003 0.381033 0.540697 -0.042176 -0.000192 11 C -0.010506 0.002064 0.490226 -0.042176 4.923693 0.381029 12 H 0.000522 -0.000059 -0.042177 -0.000192 0.381029 0.540691 13 H -0.000665 -0.000657 0.001099 -0.000034 -0.008901 -0.000380 14 H -0.000156 -0.000112 -0.008904 -0.000380 0.001099 -0.000034 15 C 0.003492 -0.005862 -0.022838 0.002107 -0.016888 -0.004212 16 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 17 C 0.001074 0.001687 -0.016890 -0.004218 -0.022831 0.002106 18 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 19 O 0.013074 0.000029 -0.039179 0.002500 0.230661 -0.036732 20 O 0.000123 -0.000028 0.230656 -0.036733 -0.039183 0.002500 21 C -0.000291 -0.000014 -0.058178 0.005649 -0.058172 0.005649 22 H 0.000259 -0.000002 0.003981 0.000081 0.003984 0.000081 23 H -0.001804 0.000088 0.004890 -0.000394 0.004885 -0.000394 13 14 15 16 17 18 1 C 0.005215 -0.051197 -0.031229 -0.000156 -0.023518 0.005698 2 C 0.000137 0.361914 -0.043951 0.006078 0.553421 -0.052128 3 C 0.361912 0.000137 0.553432 -0.052127 -0.043945 0.006077 4 C -0.051202 0.005215 -0.023513 0.005698 -0.031237 -0.000156 5 H -0.000156 -0.000668 0.001073 0.000017 0.003493 -0.000199 6 H -0.000112 -0.000655 0.001688 -0.000001 -0.005865 -0.000050 7 H -0.000665 -0.000156 0.003492 -0.000199 0.001074 0.000017 8 H -0.000657 -0.000112 -0.005862 -0.000050 0.001687 -0.000001 9 C 0.001099 -0.008904 -0.022838 -0.000074 -0.016890 0.000631 10 H -0.000034 -0.000380 0.002107 0.000020 -0.004218 0.000298 11 C -0.008901 0.001099 -0.016888 0.000631 -0.022831 -0.000074 12 H -0.000380 -0.000034 -0.004212 0.000298 0.002106 0.000020 13 H 0.613638 -0.000004 -0.042417 -0.007995 0.007380 -0.000145 14 H -0.000004 0.613633 0.007380 -0.000145 -0.042418 -0.007996 15 C -0.042417 0.007380 4.906211 0.367134 0.509926 -0.051754 16 H -0.007995 -0.000145 0.367134 0.624221 -0.051755 -0.007409 17 C 0.007380 -0.042418 0.509926 -0.051755 4.906234 0.367133 18 H -0.000145 -0.007996 -0.051754 -0.007409 0.367133 0.624223 19 O 0.000523 -0.000011 0.000580 -0.000014 0.000474 0.000001 20 O -0.000011 0.000523 0.000474 0.000001 0.000580 -0.000014 21 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000009 0.000009 -0.000062 0.000000 -0.000062 0.000000 19 20 21 22 23 1 C 0.000320 -0.004489 -0.000448 0.000065 0.000521 2 C -0.000388 -0.010795 0.000260 -0.000074 0.000714 3 C -0.010790 -0.000389 0.000260 -0.000074 0.000715 4 C -0.004494 0.000321 -0.000448 0.000065 0.000522 5 H 0.000123 0.013069 -0.000291 0.000258 -0.001800 6 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 7 H 0.013074 0.000123 -0.000291 0.000259 -0.001804 8 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 9 C -0.039179 0.230656 -0.058178 0.003981 0.004890 10 H 0.002500 -0.036733 0.005649 0.000081 -0.000394 11 C 0.230661 -0.039183 -0.058172 0.003984 0.004885 12 H -0.036732 0.002500 0.005649 0.000081 -0.000394 13 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000523 -0.000038 0.000000 0.000009 15 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 16 H -0.000014 0.000001 0.000000 0.000000 0.000000 17 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 18 H 0.000001 -0.000014 0.000000 0.000000 0.000000 19 O 8.190553 -0.042487 0.255659 -0.035471 -0.050948 20 O -0.042487 8.190563 0.255660 -0.035470 -0.050951 21 C 0.255659 0.255660 4.669046 0.366227 0.360622 22 H -0.035471 -0.035470 0.366227 0.618301 -0.072754 23 H -0.050948 -0.050951 0.360622 -0.072754 0.665560 Mulliken charges: 1 1 C -0.285514 2 C -0.149476 3 C -0.149459 4 C -0.285539 5 H 0.146534 6 H 0.146382 7 H 0.146540 8 H 0.146380 9 C 0.074767 10 H 0.168166 11 C 0.074771 12 H 0.168163 13 H 0.122803 14 H 0.122805 15 C -0.110652 16 H 0.115827 17 C -0.110648 18 H 0.115826 19 O -0.473957 20 O -0.473950 21 C 0.199152 22 H 0.150530 23 H 0.140544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007403 2 C -0.026671 3 C -0.026655 4 C 0.007382 9 C 0.242934 11 C 0.242934 15 C 0.005175 17 C 0.005178 19 O -0.473957 20 O -0.473950 21 C 0.490226 Electronic spatial extent (au): = 1462.9207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2907 Y= 0.0000 Z= -0.2503 Tot= 0.3837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0628 YY= -66.2574 ZZ= -61.0972 XY= 0.0012 XZ= 2.5919 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5903 YY= -1.7849 ZZ= 3.3753 XY= 0.0012 XZ= 2.5919 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3316 YYY= -0.0037 ZZZ= -4.5904 XYY= -4.5853 XXY= 0.0044 XXZ= 2.3255 XZZ= 4.2921 YZZ= 0.0008 YYZ= -4.6299 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4026 YYYY= -454.0145 ZZZZ= -400.8259 XXXY= 0.0181 XXXZ= 25.2412 YYYX= 0.0001 YYYZ= 0.0017 ZZZX= -1.4204 ZZZY= -0.0055 XXYY= -270.3154 XXZZ= -230.4672 YYZZ= -137.0173 XXYZ= 0.0078 YYXZ= 2.4743 ZZXY= -0.0017 N-N= 6.505274165378D+02 E-N=-2.466023388473D+03 KE= 4.958568224222D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176833 29.026224 2 O -19.176827 29.026279 3 O -10.292289 15.888378 4 O -10.238600 15.880971 5 O -10.238019 15.892084 6 O -10.186436 15.890010 7 O -10.186414 15.884502 8 O -10.180374 15.882765 9 O -10.180198 15.889177 10 O -10.169362 15.876084 11 O -10.168859 15.885789 12 O -1.107169 2.296509 13 O -1.013191 2.785730 14 O -0.829090 1.400546 15 O -0.765908 1.721688 16 O -0.733702 1.473760 17 O -0.728679 1.513936 18 O -0.643751 1.895240 19 O -0.614531 1.756510 20 O -0.603992 1.457218 21 O -0.584680 1.408542 22 O -0.532373 1.336068 23 O -0.511535 1.178851 24 O -0.494182 0.996059 25 O -0.470196 1.352484 26 O -0.446710 1.573945 27 O -0.443557 1.142152 28 O -0.441038 1.574552 29 O -0.405584 1.357448 30 O -0.397902 1.212964 31 O -0.389638 1.719006 32 O -0.384153 1.292435 33 O -0.373283 1.575263 34 O -0.355253 2.366352 35 O -0.348816 1.413626 36 O -0.328584 1.797139 37 O -0.319429 1.470043 38 O -0.317080 1.391319 39 O -0.286264 1.368464 40 O -0.198005 1.279524 41 O -0.185599 1.798776 42 V -0.006989 1.479524 43 V 0.010183 1.673744 44 V 0.083780 0.940026 45 V 0.112322 0.984466 46 V 0.119135 1.769765 47 V 0.122473 1.843217 48 V 0.123155 1.000075 49 V 0.135170 1.073483 50 V 0.144240 1.535499 51 V 0.145254 1.041160 52 V 0.163945 1.653194 53 V 0.171442 1.388184 54 V 0.177644 1.367835 55 V 0.192704 1.270989 56 V 0.197780 2.353426 57 V 0.203001 1.219595 58 V 0.228878 1.314547 59 V 0.236114 1.143545 60 V 0.242714 1.412513 61 V 0.249113 1.439829 62 V 0.304394 1.683478 63 V 0.313626 1.479584 64 V 0.326612 1.752303 65 V 0.370127 2.525646 66 V 0.432160 1.929466 67 V 0.473979 1.814307 68 V 0.477973 1.842622 69 V 0.491402 1.615987 70 V 0.508293 2.036230 71 V 0.523162 2.095633 72 V 0.546531 2.522626 73 V 0.547870 1.755767 74 V 0.548665 2.108248 75 V 0.568907 2.371569 76 V 0.579342 2.171851 77 V 0.607429 2.323776 78 V 0.613347 1.950927 79 V 0.618219 1.942444 80 V 0.636304 2.358902 81 V 0.663093 2.521737 82 V 0.678632 2.531999 83 V 0.712837 2.399450 84 V 0.722927 2.418541 85 V 0.740944 2.512563 86 V 0.751902 2.579613 87 V 0.775367 2.174576 88 V 0.795745 2.393554 89 V 0.798770 2.614801 90 V 0.810703 2.533077 91 V 0.828469 2.500781 92 V 0.842082 2.285852 93 V 0.854432 2.766103 94 V 0.864514 2.706337 95 V 0.880598 2.597065 96 V 0.884441 2.489127 97 V 0.885198 2.710856 98 V 0.887091 2.868541 99 V 0.898060 2.577271 100 V 0.913848 2.700592 101 V 0.937166 2.656216 102 V 0.940302 2.589420 103 V 0.951225 2.714801 104 V 1.007938 2.256377 105 V 1.014391 2.336297 106 V 1.022955 2.836126 107 V 1.027230 2.464942 108 V 1.092070 3.076163 109 V 1.099188 2.654538 110 V 1.114139 2.823440 111 V 1.149172 2.615943 112 V 1.151854 2.999770 113 V 1.189434 2.470779 114 V 1.204060 2.548193 115 V 1.251283 2.394765 116 V 1.264381 2.522586 117 V 1.367232 2.620165 118 V 1.370457 2.851636 119 V 1.398307 2.557445 120 V 1.427035 2.655226 121 V 1.432155 2.569743 122 V 1.438580 2.643776 123 V 1.475731 2.604517 124 V 1.492025 2.727323 125 V 1.526430 2.731821 126 V 1.585297 2.729152 127 V 1.639987 2.848119 128 V 1.661091 2.867858 129 V 1.720453 2.847298 130 V 1.723425 2.956480 131 V 1.758416 2.889956 132 V 1.770885 3.084057 133 V 1.794188 3.089682 134 V 1.859992 3.080311 135 V 1.877765 3.222986 136 V 1.885336 3.369056 137 V 1.908427 3.243938 138 V 1.935591 3.247716 139 V 1.958252 3.419227 140 V 1.976517 3.549643 141 V 1.978394 3.694506 142 V 1.981004 3.556748 143 V 2.000531 3.502403 144 V 2.019362 3.666476 145 V 2.041618 3.521283 146 V 2.088906 3.490869 147 V 2.120210 3.689776 148 V 2.140818 3.517904 149 V 2.160184 3.640589 150 V 2.230146 3.506036 151 V 2.254877 3.549659 152 V 2.262015 3.557655 153 V 2.279910 3.600182 154 V 2.291939 3.680786 155 V 2.309587 3.816925 156 V 2.318557 3.601932 157 V 2.371145 3.779106 158 V 2.401518 3.844967 159 V 2.434343 3.875029 160 V 2.448090 3.771458 161 V 2.451441 3.854139 162 V 2.484066 3.927478 163 V 2.522245 3.909276 164 V 2.545370 4.007306 165 V 2.598886 4.362519 166 V 2.627417 4.427944 167 V 2.645178 4.262234 168 V 2.675692 4.223221 169 V 2.692963 4.304469 170 V 2.694419 4.369056 171 V 2.736164 4.291616 172 V 2.765934 4.303053 173 V 2.803865 4.577647 174 V 2.866839 4.485832 175 V 2.879963 4.651907 176 V 2.944575 4.768176 177 V 3.105749 4.916622 178 V 3.131215 4.838698 179 V 4.006209 10.862423 180 V 4.105710 10.794534 181 V 4.127667 10.147717 182 V 4.252035 10.394685 183 V 4.268094 10.250245 184 V 4.362054 10.479260 185 V 4.370165 10.258776 186 V 4.448572 10.340577 187 V 4.489339 10.367737 188 V 4.649623 10.705320 189 V 4.874475 11.552359 Total kinetic energy from orbitals= 4.958568224222D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|JDN15|06-Ma r-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,0.6681453789,-0.3405025,1.6301156115|C,1.0083420948,-1.3768934899,0 .5785661085|C,1.3573362848,1.1799555364,-0.3092429937|C,0.8672207055,1 .1193866084,1.1231351074|H,-0.3525676429,-0.5075809559,1.9913290015|H, 1.3218105736,-0.5162516482,2.4957881838|H,-0.0501951167,1.7101447332,1 .2208726022|H,1.6133726754,1.6235863567,1.7528899039|C,-0.829171184,-0 .8671898905,-0.7351426681|H,-0.6518193991,-1.7762716938,-1.2852515516| C,-0.6515844445,0.4343543642,-1.187252544|H,-0.3079312655,0.7432382265 ,-2.1603949851|H,1.3920947191,2.1744381556,-0.751815593|H,0.7668090124 ,-2.4064714384,0.8387470405|C,2.1909516955,0.1889575127,-0.8048699988| H,2.8049671072,0.3769707882,-1.6835229268|C,2.010895527,-1.1299574355, -0.3469366054|H,2.4865819639,-1.9547876236,-0.8739793277|O,-1.65222293 17,1.2411467427,-0.6505621163|O,-1.9456286061,-0.9097548753,0.09666167 84|C,-2.3898254537,0.4334945802,0.2619109294|H,-3.4620338822,0.5009895 776,0.0351677446|H,-2.2008438117,0.7655583685,1.2920003989||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=5.900e-009|RMSF=7.543e-00 6|Dipole=-0.1121923,-0.0191543,-0.0991404|Quadrupole=-1.1358399,-0.760 0927,1.8959327,-0.6649897,-1.8407813,1.3709547|PG=C01 [X(C9H12O2)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 37 minutes 53.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 18:58:50 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6681453789,-0.3405025,1.6301156115 C,0,1.0083420948,-1.3768934899,0.5785661085 C,0,1.3573362848,1.1799555364,-0.3092429937 C,0,0.8672207055,1.1193866084,1.1231351074 H,0,-0.3525676429,-0.5075809559,1.9913290015 H,0,1.3218105736,-0.5162516482,2.4957881838 H,0,-0.0501951167,1.7101447332,1.2208726022 H,0,1.6133726754,1.6235863567,1.7528899039 C,0,-0.829171184,-0.8671898905,-0.7351426681 H,0,-0.6518193991,-1.7762716938,-1.2852515516 C,0,-0.6515844445,0.4343543642,-1.187252544 H,0,-0.3079312655,0.7432382265,-2.1603949851 H,0,1.3920947191,2.1744381556,-0.751815593 H,0,0.7668090124,-2.4064714384,0.8387470405 C,0,2.1909516955,0.1889575127,-0.8048699988 H,0,2.8049671072,0.3769707882,-1.6835229268 C,0,2.010895527,-1.1299574355,-0.3469366054 H,0,2.4865819639,-1.9547876236,-0.8739793277 O,0,-1.6522229317,1.2411467427,-0.6505621163 O,0,-1.9456286061,-0.9097548753,0.0966616784 C,0,-2.3898254537,0.4334945802,0.2619109294 H,0,-3.4620338822,0.5009895776,0.0351677446 H,0,-2.2008438117,0.7655583685,1.2920003989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3156 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.5277 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,23) 2.3508 calculate D2E/DX2 analytically ! ! R15 R(7,19) 2.5077 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(10,14) 2.6308 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(11,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.4077 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7293 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4938 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6848 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6659 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2786 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.669 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 93.7271 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 118.1871 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 115.5351 calculate D2E/DX2 analytically ! ! A10 A(1,2,17) 120.2499 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 99.6506 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 98.9678 calculate D2E/DX2 analytically ! ! A13 A(10,2,17) 90.6221 calculate D2E/DX2 analytically ! ! A14 A(14,2,17) 119.2206 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 115.5318 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 120.2536 calculate D2E/DX2 analytically ! ! A17 A(13,3,15) 119.2213 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 112.7295 calculate D2E/DX2 analytically ! ! A19 A(1,4,7) 111.6668 calculate D2E/DX2 analytically ! ! A20 A(1,4,8) 109.2792 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 109.4919 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 107.6859 calculate D2E/DX2 analytically ! ! A23 A(7,4,8) 105.668 calculate D2E/DX2 analytically ! ! A24 A(1,5,23) 123.4943 calculate D2E/DX2 analytically ! ! A25 A(4,7,19) 111.5641 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 106.8229 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 106.8892 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 127.1126 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 114.275 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 108.9918 calculate D2E/DX2 analytically ! ! A31 A(9,10,14) 83.0296 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 127.1132 calculate D2E/DX2 analytically ! ! A33 A(9,11,19) 108.9916 calculate D2E/DX2 analytically ! ! A34 A(12,11,19) 114.2767 calculate D2E/DX2 analytically ! ! A35 A(3,15,16) 120.2855 calculate D2E/DX2 analytically ! ! A36 A(3,15,17) 118.4533 calculate D2E/DX2 analytically ! ! A37 A(16,15,17) 119.7795 calculate D2E/DX2 analytically ! ! A38 A(2,17,15) 118.4546 calculate D2E/DX2 analytically ! ! A39 A(2,17,18) 120.2847 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 119.7788 calculate D2E/DX2 analytically ! ! A41 A(7,19,11) 86.3843 calculate D2E/DX2 analytically ! ! A42 A(7,19,21) 87.6385 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 106.8819 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 106.8829 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.3915 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.787 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8869 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.7875 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8862 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0602 calculate D2E/DX2 analytically ! ! A51 A(5,23,21) 104.5055 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.0159 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -76.45 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -172.5663 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,17) 32.6239 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 54.9377 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,10) 48.5036 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -47.6128 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,17) 157.5775 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,9) 169.368 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,10) 162.9339 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,14) 66.8175 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,17) -87.9922 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) -0.0145 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 123.7443 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -119.7157 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,3) -123.7749 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,7) -0.0162 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,8) 116.5238 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,3) 119.6848 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,7) -116.5564 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,8) -0.0165 calculate D2E/DX2 analytically ! ! D22 D(2,1,5,23) -101.4736 calculate D2E/DX2 analytically ! ! D23 D(4,1,5,23) 24.0937 calculate D2E/DX2 analytically ! ! D24 D(6,1,5,23) 142.8055 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,11) 64.9057 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,20) -51.6526 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,11) -178.3984 calculate D2E/DX2 analytically ! ! D28 D(14,2,9,20) 65.0432 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -56.5183 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,20) -173.0766 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -34.4318 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 159.4829 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 65.252 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -100.8333 calculate D2E/DX2 analytically ! ! D35 D(10,2,17,15) 89.153 calculate D2E/DX2 analytically ! ! D36 D(10,2,17,18) -76.9323 calculate D2E/DX2 analytically ! ! D37 D(14,2,17,15) 171.6752 calculate D2E/DX2 analytically ! ! D38 D(14,2,17,18) 5.5899 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,1) 172.5844 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,7) 47.6309 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,8) -66.7978 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,1) -32.6031 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,7) -157.5566 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,8) 88.0147 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,16) -159.4834 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,17) 34.4305 calculate D2E/DX2 analytically ! ! D47 D(13,3,15,16) -5.5885 calculate D2E/DX2 analytically ! ! D48 D(13,3,15,17) -171.6746 calculate D2E/DX2 analytically ! ! D49 D(1,4,7,19) -80.0238 calculate D2E/DX2 analytically ! ! D50 D(3,4,7,19) 45.543 calculate D2E/DX2 analytically ! ! D51 D(8,4,7,19) 161.2638 calculate D2E/DX2 analytically ! ! D52 D(1,5,23,21) 72.6322 calculate D2E/DX2 analytically ! ! D53 D(4,7,19,11) -4.647 calculate D2E/DX2 analytically ! ! D54 D(4,7,19,21) 102.4405 calculate D2E/DX2 analytically ! ! D55 D(11,9,10,14) 128.381 calculate D2E/DX2 analytically ! ! D56 D(14,9,10,2) -18.3301 calculate D2E/DX2 analytically ! ! D57 D(20,9,10,14) -89.5349 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,12) 101.1671 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,19) -115.1579 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,12) -0.0084 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,19) 143.6666 calculate D2E/DX2 analytically ! ! D62 D(20,9,11,12) -143.6794 calculate D2E/DX2 analytically ! ! D63 D(20,9,11,19) -0.0044 calculate D2E/DX2 analytically ! ! D64 D(2,9,20,21) 109.447 calculate D2E/DX2 analytically ! ! D65 D(10,9,20,21) -154.4488 calculate D2E/DX2 analytically ! ! D66 D(11,9,20,21) -5.6636 calculate D2E/DX2 analytically ! ! D67 D(9,11,19,7) 92.0974 calculate D2E/DX2 analytically ! ! D68 D(9,11,19,21) 5.6706 calculate D2E/DX2 analytically ! ! D69 D(12,11,19,7) -119.1143 calculate D2E/DX2 analytically ! ! D70 D(12,11,19,21) 154.4588 calculate D2E/DX2 analytically ! ! D71 D(3,15,17,2) -0.004 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,18) 166.1536 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,2) -166.1623 calculate D2E/DX2 analytically ! ! D74 D(16,15,17,18) -0.0047 calculate D2E/DX2 analytically ! ! D75 D(7,19,21,20) -94.5741 calculate D2E/DX2 analytically ! ! D76 D(7,19,21,22) 146.1053 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,23) 24.9213 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,20) -9.0751 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,22) -128.3956 calculate D2E/DX2 analytically ! ! D80 D(11,19,21,23) 110.4204 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,19) 9.0725 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,22) 128.3927 calculate D2E/DX2 analytically ! ! D83 D(9,20,21,23) -110.4234 calculate D2E/DX2 analytically ! ! D84 D(19,21,23,5) -90.3342 calculate D2E/DX2 analytically ! ! D85 D(20,21,23,5) 27.626 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,5) 148.646 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668145 -0.340502 1.630116 2 6 0 1.008342 -1.376893 0.578566 3 6 0 1.357336 1.179956 -0.309243 4 6 0 0.867221 1.119387 1.123135 5 1 0 -0.352568 -0.507581 1.991329 6 1 0 1.321811 -0.516252 2.495788 7 1 0 -0.050195 1.710145 1.220873 8 1 0 1.613373 1.623586 1.752890 9 6 0 -0.829171 -0.867190 -0.735143 10 1 0 -0.651819 -1.776272 -1.285252 11 6 0 -0.651584 0.434354 -1.187253 12 1 0 -0.307931 0.743238 -2.160395 13 1 0 1.392095 2.174438 -0.751816 14 1 0 0.766809 -2.406471 0.838747 15 6 0 2.190952 0.188958 -0.804870 16 1 0 2.804967 0.376971 -1.683523 17 6 0 2.010896 -1.129957 -0.346937 18 1 0 2.486582 -1.954788 -0.873979 19 8 0 -1.652223 1.241147 -0.650562 20 8 0 -1.945629 -0.909755 0.096662 21 6 0 -2.389825 0.433495 0.261911 22 1 0 -3.462034 0.500990 0.035168 23 1 0 -2.200844 0.765558 1.292000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515123 0.000000 3 C 2.558884 2.729007 0.000000 4 C 1.558184 2.558884 1.515120 0.000000 5 H 1.095557 2.145618 3.326287 2.211033 0.000000 6 H 1.098888 2.124784 3.278198 2.183149 1.748741 7 H 2.211028 3.326088 2.145577 1.095536 2.367137 8 H 2.183157 3.278411 2.124795 1.098886 2.909235 9 C 2.848474 2.315617 3.025394 3.205843 2.791078 10 H 3.507578 2.527737 3.705210 4.061114 3.526345 11 C 3.206190 3.025573 2.315725 2.848496 3.328668 12 H 4.061427 3.705326 2.527964 3.507711 4.336283 13 H 3.538732 3.811711 1.089070 2.214513 4.214489 14 H 2.214549 1.089065 3.811701 3.538733 2.487415 15 C 2.920346 2.400906 1.386592 2.516976 3.843616 16 H 4.007615 3.379489 2.151526 3.490469 4.925139 17 C 2.516933 1.386595 2.400887 2.920386 3.382425 18 H 3.490433 2.151521 3.379458 4.007661 4.285460 19 O 3.617626 3.929822 3.029470 3.083573 3.424433 20 O 3.083398 3.029256 3.929532 3.617068 2.507858 21 C 3.438349 3.863330 3.863242 3.438096 2.833184 22 H 4.506700 4.879138 4.879133 4.506499 3.809536 23 H 3.093346 3.924024 3.923818 3.093013 2.350759 6 7 8 9 10 6 H 0.000000 7 H 2.909407 0.000000 8 H 2.283815 1.748712 0.000000 9 C 3.897280 3.327980 4.284891 0.000000 10 H 4.447373 4.335633 5.091211 1.077267 0.000000 11 C 4.285175 2.790766 3.897274 1.389229 2.212797 12 H 5.091406 3.526231 4.447496 2.212807 2.689250 13 H 4.218019 2.487422 2.574092 3.766404 4.479983 14 H 2.574246 4.214267 4.218257 2.719130 2.630785 15 C 3.485265 3.382363 2.988962 3.200227 3.489160 16 H 4.523742 4.285419 3.844851 3.956554 4.091998 17 C 2.988738 3.843475 3.485584 2.878494 2.896240 18 H 3.844660 4.924974 4.524124 3.492329 3.170264 19 O 4.672563 2.507732 4.072709 2.264873 3.241674 20 O 4.072691 3.423506 4.671980 1.392906 2.081941 21 C 4.434915 2.832545 4.434516 2.263081 3.208963 22 H 5.474906 3.809015 5.474536 3.065495 3.850550 23 H 3.937161 2.350020 3.936607 2.942221 3.937335 11 12 13 14 15 11 C 0.000000 12 H 1.077271 0.000000 13 H 2.719213 2.631068 0.000000 14 H 3.766538 4.480021 4.889336 0.000000 15 C 2.878619 2.896393 2.140822 3.386135 0.000000 16 H 3.492467 3.170441 2.468841 4.273580 1.088299 17 C 3.200313 3.489191 3.386129 2.140814 1.407714 18 H 3.956542 4.091884 4.273562 2.468819 2.165137 19 O 1.392921 2.081977 3.185774 4.623297 3.987594 20 O 2.264865 3.241719 4.623046 3.185619 4.373926 21 C 2.263086 3.209017 4.285026 4.285147 4.709707 22 H 3.065514 3.850655 5.194453 5.194438 5.723572 23 H 2.942209 3.937340 4.367074 4.367399 4.900735 16 17 18 19 20 16 H 0.000000 17 C 2.165143 0.000000 18 H 2.488740 1.088300 0.000000 19 O 4.656216 4.374101 5.233891 0.000000 20 O 5.233821 3.987399 4.656042 2.295824 0.000000 21 C 5.547412 4.709716 5.547386 1.424418 1.424408 22 H 6.499583 5.723543 6.499494 2.072070 2.072068 23 H 5.836342 4.900800 5.836413 2.073817 2.073799 21 22 23 21 C 0.000000 22 H 1.097998 0.000000 23 H 1.098665 1.800063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792642 0.779512 1.416514 2 6 0 -1.194175 1.364486 0.077793 3 6 0 -1.193989 -1.364521 0.078630 4 6 0 -0.792343 -0.778672 1.416932 5 1 0 0.180602 1.184251 1.715225 6 1 0 -1.508127 1.142386 2.167485 7 1 0 0.181115 -1.182886 1.715578 8 1 0 -1.507469 -1.141429 2.168299 9 6 0 0.758490 0.694355 -0.971067 10 1 0 0.506233 1.344175 -1.792409 11 6 0 0.758660 -0.694874 -0.970807 12 1 0 0.506442 -1.345075 -1.791867 13 1 0 -1.088521 -2.444712 -0.011584 14 1 0 -1.088832 2.444624 -0.013137 15 6 0 -2.109563 -0.704193 -0.726559 16 1 0 -2.649105 -1.244989 -1.501691 17 6 0 -2.109625 0.703521 -0.727019 18 1 0 -2.649155 1.243751 -1.502554 19 8 0 1.816160 -1.147895 -0.185508 20 8 0 1.815805 1.147929 -0.185864 21 6 0 2.404133 0.000208 0.418738 22 1 0 3.487560 0.000343 0.240455 23 1 0 2.199853 0.000354 1.498245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100432 1.0126887 0.9486511 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.497875876089 1.473063892436 2.676823146427 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.497875876089 1.473063892436 2.676823146427 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.497875876089 1.473063892436 2.676823146427 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.497875876089 1.473063892436 2.676823146427 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256663378384 2.578504507101 0.147007664684 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 -2.256663378384 2.578504507101 0.147007664684 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 -2.256663378384 2.578504507101 0.147007664684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256663378384 2.578504507101 0.147007664684 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256312025197 -2.578570973619 0.148589733168 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256312025197 -2.578570973619 0.148589733168 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256312025197 -2.578570973619 0.148589733168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256312025197 -2.578570973619 0.148589733168 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.497311350471 -1.471476394922 2.677612552384 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.497311350471 -1.471476394922 2.677612552384 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.497311350471 -1.471476394922 2.677612552384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.497311350471 -1.471476394922 2.677612552384 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.341287765317 2.237910715901 3.241305734391 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.341287765317 2.237910715901 3.241305734391 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.849947075893 2.158796883445 4.095953439728 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.849947075893 2.158796883445 4.095953439728 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.342258189874 -2.235330522027 3.241971735689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.342258189874 -2.235330522027 3.241971735689 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.848703838024 -2.156988398377 4.097491236516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.848703838024 -2.156988398377 4.097491236516 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.433339146847 1.312140937875 -1.835050062242 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.433339146847 1.312140937875 -1.835050062242 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.433339146847 1.312140937875 -1.835050062242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.433339146847 1.312140937875 -1.835050062242 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.956642059346 2.540123312726 -3.387161927053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.956642059346 2.540123312726 -3.387161927053 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.433659906724 -1.313121765881 -1.834559794675 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 32 SP 3 bf 87 - 90 1.433659906724 -1.313121765881 -1.834559794675 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 33 SP 1 bf 91 - 94 1.433659906724 -1.313121765881 -1.834559794675 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.433659906724 -1.313121765881 -1.834559794675 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.957036638292 -2.541822484904 -3.386137006831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.957036638292 -2.541822484904 -3.386137006831 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.057007095285 -4.619835937552 -0.021889781638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.057007095285 -4.619835937552 -0.021889781638 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.057593933173 4.619669182227 -0.024824745631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.057593933173 4.619669182227 -0.024824745631 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.986496174126 -1.330732385581 -1.372996997580 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.986496174126 -1.330732385581 -1.372996997580 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.986496174126 -1.330732385581 -1.372996997580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.986496174126 -1.330732385581 -1.372996997580 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.006082699715 -2.352687836908 -2.837784123581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.006082699715 -2.352687836908 -2.837784123581 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.986613619183 1.329462175843 -1.373866834793 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.986613619183 1.329462175843 -1.373866834793 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.986613619183 1.329462175843 -1.373866834793 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.986613619183 1.329462175843 -1.373866834793 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.006177659975 2.350349062518 -2.839416456613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.006177659975 2.350349062518 -2.839416456613 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.432044236471 -2.169206822072 -0.350559034370 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 O19 Shell 54 SP 3 bf 142 - 145 3.432044236471 -2.169206822072 -0.350559034370 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 O19 Shell 55 SP 1 bf 146 - 149 3.432044236471 -2.169206822072 -0.350559034370 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.432044236471 -2.169206822072 -0.350559034370 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431375018627 2.169271774101 -0.351232515495 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 O20 Shell 58 SP 3 bf 157 - 160 3.431375018627 2.169271774101 -0.351232515495 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 O20 Shell 59 SP 1 bf 161 - 164 3.431375018627 2.169271774101 -0.351232515495 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431375018627 2.169271774101 -0.351232515495 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543153426597 0.000393285295 0.791300371655 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 C21 Shell 62 SP 3 bf 172 - 175 4.543153426597 0.000393285295 0.791300371655 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 C21 Shell 63 SP 1 bf 176 - 179 4.543153426597 0.000393285295 0.791300371655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543153426597 0.000393285295 0.791300371655 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590533667957 0.000647772390 0.454393614239 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 6.590533667957 0.000647772390 0.454393614239 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.157119600196 0.000668963053 2.831272005537 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 4.157119600196 0.000668963053 2.831272005537 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 650.5274165378 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.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=164758057. 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) = -500.488668985 A.U. after 1 cycles NFock= 1 Conv=0.41D-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 8.74D+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 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.85D-13 9.99D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 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 -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37328 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01018 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12315 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24271 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32661 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54866 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63630 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77537 0.79574 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84208 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02723 1.09207 1.09919 1.11414 1.14917 Alpha virt. eigenvalues -- 1.15185 1.18943 1.20406 1.25128 1.26438 Alpha virt. eigenvalues -- 1.36723 1.37046 1.39831 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49202 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72045 1.72343 1.75842 Alpha virt. eigenvalues -- 1.77089 1.79419 1.85999 1.87776 1.88534 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95825 1.97652 1.97839 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04162 2.08891 Alpha virt. eigenvalues -- 2.12021 2.14082 2.16018 2.23015 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27991 2.29194 2.30959 2.31856 Alpha virt. eigenvalues -- 2.37115 2.40152 2.43434 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54537 2.59889 2.62742 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80386 2.86684 2.87996 2.94458 Alpha virt. eigenvalues -- 3.10575 3.13121 4.00621 4.10571 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36205 4.37016 4.44857 Alpha virt. eigenvalues -- 4.48934 4.64962 4.87447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 2 2S -0.00005 -0.00004 -0.00005 -0.00012 -0.00029 3 2PX -0.00003 0.00001 -0.00006 -0.00013 -0.00015 4 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 5 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 6 3S 0.00047 0.00014 0.00051 -0.00023 0.00029 7 3PX 0.00001 0.00012 0.00002 0.00054 0.00141 8 3PY -0.00013 0.00015 0.00001 -0.00019 -0.00084 9 3PZ -0.00037 0.00027 -0.00041 -0.00027 -0.00056 10 4XX -0.00003 0.00001 -0.00003 -0.00006 -0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 13 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 14 4XZ 0.00002 -0.00002 0.00003 0.00001 0.00003 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00008 -0.00013 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00074 0.00088 -0.00079 0.00148 0.00369 22 3PX -0.00007 -0.00011 -0.00019 0.00090 0.00076 23 3PY 0.00036 -0.00033 0.00067 -0.00036 -0.00137 24 3PZ -0.00012 -0.00021 -0.00037 0.00000 -0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 28 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 30 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 32 2S -0.00015 -0.00002 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00115 -0.00003 -0.00080 0.00149 -0.00368 37 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 38 3PY 0.00048 -0.00007 -0.00067 0.00037 -0.00137 39 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 47 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 48 2PX 0.00002 -0.00001 -0.00006 -0.00013 0.00015 49 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 50 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 51 3S -0.00019 0.00046 0.00051 -0.00023 -0.00029 52 3PX 0.00009 0.00009 0.00002 0.00054 -0.00141 53 3PY -0.00020 0.00001 -0.00001 0.00019 -0.00084 54 3PZ 0.00044 -0.00012 -0.00041 -0.00027 0.00056 55 4XX 0.00002 -0.00001 -0.00003 -0.00006 0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00003 0.00000 0.00003 0.00001 -0.00003 60 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 61 5 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 62 2S 0.00014 -0.00042 0.00010 -0.00027 -0.00023 63 6 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 64 2S 0.00009 -0.00008 0.00012 0.00049 0.00083 65 7 H 1S 0.00010 0.00000 -0.00007 -0.00004 0.00018 66 2S -0.00042 -0.00016 0.00010 -0.00027 0.00023 67 8 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 68 2S -0.00012 0.00002 0.00012 0.00049 -0.00082 69 9 C 1S -0.00001 0.00001 -0.00012 0.70110 0.70330 70 2S -0.00004 0.00031 -0.00038 0.03455 0.03565 71 2PX -0.00013 0.00023 0.00006 0.00041 0.00036 72 2PY -0.00003 0.00015 0.00014 0.00024 -0.00010 73 2PZ -0.00010 0.00018 0.00002 0.00060 0.00067 74 3S 0.00100 -0.00203 0.00089 -0.00713 -0.01900 75 3PX 0.00071 -0.00085 0.00066 0.00005 -0.00024 76 3PY 0.00016 -0.00062 -0.00057 -0.00048 0.00480 77 3PZ 0.00069 -0.00068 0.00080 -0.00080 -0.00265 78 4XX -0.00007 0.00010 0.00007 -0.00638 -0.00612 79 4YY -0.00014 0.00006 -0.00003 -0.00644 -0.00590 80 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 81 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 82 4XZ -0.00004 0.00006 0.00018 0.00019 0.00019 83 4YZ 0.00000 0.00007 0.00000 -0.00007 -0.00001 84 10 H 1S 0.00001 0.00012 0.00006 -0.00026 -0.00012 85 2S 0.00010 0.00007 0.00039 0.00139 0.00070 86 11 C 1S 0.00001 0.00000 -0.00012 0.70296 -0.70144 87 2S 0.00027 0.00016 -0.00038 0.03465 -0.03556 88 2PX 0.00026 0.00005 0.00006 0.00041 -0.00036 89 2PY -0.00014 -0.00007 -0.00014 -0.00024 -0.00010 90 2PZ 0.00020 0.00004 0.00002 0.00060 -0.00067 91 3S -0.00221 -0.00048 0.00089 -0.00718 0.01898 92 3PX -0.00111 0.00003 0.00066 0.00005 0.00024 93 3PY 0.00059 0.00026 0.00057 0.00047 0.00480 94 3PZ -0.00096 0.00012 0.00080 -0.00081 0.00264 95 4XX 0.00012 0.00001 0.00007 -0.00640 0.00610 96 4YY 0.00013 -0.00007 -0.00003 -0.00646 0.00589 97 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 98 4XY -0.00006 -0.00005 0.00004 -0.00009 -0.00002 99 4XZ 0.00007 0.00001 0.00018 0.00019 -0.00019 100 4YZ -0.00006 -0.00005 0.00000 0.00007 -0.00001 101 12 H 1S 0.00008 0.00008 0.00006 -0.00026 0.00012 102 2S -0.00001 0.00012 0.00039 0.00139 -0.00070 103 13 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 104 2S 0.00010 -0.00002 -0.00025 -0.00007 0.00000 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 106 2S -0.00008 0.00006 -0.00025 -0.00007 0.00001 107 15 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 108 2S 0.00011 0.00001 -0.00007 -0.00010 0.00006 109 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 110 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 111 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 112 3S -0.00117 0.00001 0.00019 0.00040 0.00110 113 3PX -0.00046 0.00002 0.00024 -0.00002 0.00054 114 3PY -0.00017 0.00020 0.00025 -0.00017 0.00035 115 3PZ -0.00028 0.00006 0.00019 -0.00007 0.00056 116 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 117 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 118 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 119 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 120 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 121 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 122 16 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 123 2S -0.00008 0.00005 0.00012 -0.00020 0.00028 124 17 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 125 2S -0.00006 0.00010 -0.00007 -0.00010 -0.00006 126 2PX 0.00000 0.00000 -0.00002 -0.00007 -0.00005 127 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 128 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 129 3S 0.00074 -0.00091 0.00019 0.00041 -0.00110 130 3PX 0.00031 -0.00035 0.00024 -0.00002 -0.00054 131 3PY -0.00027 0.00001 -0.00025 0.00017 0.00035 132 3PZ 0.00022 -0.00018 0.00019 -0.00007 -0.00057 133 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 134 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 135 4ZZ -0.00002 0.00004 -0.00003 -0.00007 -0.00004 136 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 137 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 138 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 139 18 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 140 2S 0.00009 -0.00003 0.00012 -0.00020 -0.00028 141 19 O 1S 0.93710 0.32759 -0.00007 -0.00003 0.00014 142 2S 0.02427 0.00855 0.00001 0.00009 0.00035 143 2PX -0.00025 -0.00009 -0.00009 0.00008 -0.00006 144 2PY 0.00084 0.00027 0.00000 0.00004 0.00003 145 2PZ -0.00010 -0.00001 -0.00006 0.00006 -0.00002 146 3S 0.01252 0.00417 0.00114 0.00001 -0.00351 147 3PX -0.00037 -0.00002 0.00053 -0.00028 0.00045 148 3PY 0.00033 0.00021 -0.00039 -0.00072 -0.00031 149 3PZ -0.00014 -0.00005 0.00039 -0.00014 -0.00008 150 4XX -0.00777 -0.00269 -0.00010 -0.00015 0.00038 151 4YY -0.00782 -0.00278 -0.00050 -0.00004 0.00038 152 4ZZ -0.00777 -0.00270 -0.00002 -0.00008 0.00034 153 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 154 4XZ -0.00003 -0.00003 -0.00020 -0.00032 0.00037 155 4YZ -0.00002 -0.00001 -0.00020 0.00004 -0.00013 156 20 O 1S -0.32757 0.93710 -0.00007 -0.00003 -0.00014 157 2S -0.00843 0.02431 0.00001 0.00009 -0.00035 158 2PX 0.00009 -0.00025 -0.00009 0.00008 0.00006 159 2PY 0.00031 -0.00082 0.00000 -0.00004 0.00003 160 2PZ 0.00005 -0.00008 -0.00006 0.00006 0.00002 161 3S -0.00454 0.01239 0.00114 0.00000 0.00351 162 3PX 0.00022 -0.00030 0.00053 -0.00028 -0.00045 163 3PY 0.00004 -0.00039 0.00039 0.00072 -0.00031 164 3PZ 0.00005 -0.00014 0.00039 -0.00014 0.00008 165 4XX 0.00274 -0.00775 -0.00010 -0.00015 -0.00038 166 4YY 0.00270 -0.00785 -0.00050 -0.00004 -0.00038 167 4ZZ 0.00273 -0.00776 -0.00002 -0.00008 -0.00034 168 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 169 4XZ -0.00001 -0.00005 -0.00020 -0.00032 -0.00037 170 4YZ -0.00001 0.00002 0.00020 -0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00015 0.00032 0.04864 -0.00058 0.00000 173 2PX -0.00007 -0.00014 -0.00077 -0.00008 0.00000 174 2PY -0.00038 0.00018 0.00000 0.00000 -0.00008 175 2PZ -0.00009 -0.00019 -0.00067 -0.00010 0.00000 176 3S -0.00124 -0.00257 -0.01350 0.00274 0.00000 177 3PX 0.00018 0.00038 0.00060 -0.00136 0.00000 178 3PY 0.00102 -0.00049 0.00000 0.00000 -0.00025 179 3PZ 0.00025 0.00052 -0.00001 -0.00099 0.00000 180 4XX 0.00004 0.00007 -0.00875 0.00007 0.00000 181 4YY 0.00017 0.00035 -0.00875 0.00003 0.00000 182 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 183 4XY 0.00012 -0.00006 0.00000 0.00000 -0.00002 184 4XZ 0.00004 0.00009 0.00006 0.00025 0.00000 185 4YZ 0.00015 -0.00007 0.00000 0.00000 -0.00003 186 22 H 1S 0.00008 0.00016 -0.00018 -0.00007 0.00000 187 2S 0.00006 0.00012 0.00240 0.00015 0.00000 188 23 H 1S 0.00005 0.00010 -0.00007 -0.00013 0.00000 189 2S 0.00007 0.00015 0.00276 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 1 1 C 1S -0.01361 0.01394 0.70461 -0.69959 0.00037 2 2S -0.00034 0.00051 0.03543 -0.03589 -0.00015 3 2PX -0.00010 0.00004 0.00001 -0.00002 0.00010 4 2PY 0.00007 -0.00001 0.00003 0.00003 0.00004 5 2PZ 0.00022 0.00005 -0.00014 0.00020 0.00004 6 3S -0.00753 0.00282 -0.01076 0.01969 0.00034 7 3PX 0.00213 -0.00040 -0.00002 0.00000 -0.00037 8 3PY 0.00038 0.00041 -0.00119 -0.00268 0.00002 9 3PZ 0.00302 -0.00129 0.00086 -0.00191 -0.00019 10 4XX 0.00015 -0.00023 -0.00630 0.00599 -0.00007 11 4YY 0.00021 -0.00025 -0.00666 0.00595 -0.00005 12 4ZZ 0.00019 -0.00033 -0.00639 0.00609 0.00000 13 4XY -0.00005 0.00003 0.00000 0.00000 -0.00001 14 4XZ 0.00007 -0.00006 -0.00003 0.00004 0.00004 15 4YZ -0.00015 0.00017 0.00006 0.00005 -0.00002 16 2 C 1S -0.69788 0.70622 -0.01405 0.01378 -0.01235 17 2S -0.03628 0.03537 -0.00083 0.00072 -0.00083 18 2PX -0.00031 0.00011 -0.00001 -0.00004 0.00019 19 2PY 0.00052 -0.00012 0.00005 0.00002 0.00009 20 2PZ -0.00005 -0.00001 -0.00012 -0.00008 0.00010 21 3S 0.02200 -0.01267 0.00287 -0.00390 0.00250 22 3PX -0.00038 -0.00019 0.00061 -0.00047 -0.00092 23 3PY -0.00665 0.00116 -0.00038 0.00097 -0.00061 24 3PZ 0.00041 -0.00005 0.00168 -0.00177 -0.00083 25 4XX 0.00592 -0.00644 -0.00001 -0.00007 -0.00002 26 4YY 0.00582 -0.00624 0.00008 -0.00004 0.00009 27 4ZZ 0.00597 -0.00637 -0.00013 0.00010 0.00000 28 4XY -0.00004 0.00010 0.00003 -0.00007 -0.00003 29 4XZ -0.00004 0.00016 -0.00004 0.00002 -0.00008 30 4YZ -0.00003 0.00003 0.00006 -0.00003 -0.00001 31 3 C 1S 0.70652 0.69757 -0.01395 -0.01388 -0.01235 32 2S 0.03671 0.03492 -0.00083 -0.00073 -0.00083 33 2PX 0.00031 0.00011 -0.00001 0.00004 0.00019 34 2PY 0.00052 0.00011 -0.00005 0.00002 -0.00009 35 2PZ 0.00005 -0.00001 -0.00012 0.00008 0.00010 36 3S -0.02215 -0.01240 0.00284 0.00392 0.00250 37 3PX 0.00038 -0.00020 0.00061 0.00048 -0.00092 38 3PY -0.00667 -0.00108 0.00038 0.00097 0.00061 39 3PZ -0.00040 -0.00005 0.00167 0.00178 -0.00083 40 4XX -0.00600 -0.00637 -0.00001 0.00007 -0.00002 41 4YY -0.00589 -0.00617 0.00008 0.00004 0.00009 42 4ZZ -0.00605 -0.00630 -0.00013 -0.00010 0.00000 43 4XY -0.00004 -0.00010 -0.00003 -0.00007 0.00003 44 4XZ 0.00004 0.00016 -0.00004 -0.00002 -0.00008 45 4YZ -0.00003 -0.00003 -0.00006 -0.00003 0.00001 46 4 C 1S 0.01377 0.01376 0.69934 0.70486 0.00037 47 2S 0.00035 0.00050 0.03516 0.03616 -0.00015 48 2PX 0.00010 0.00004 0.00001 0.00002 0.00010 49 2PY 0.00007 0.00001 -0.00003 0.00003 -0.00004 50 2PZ -0.00022 0.00005 -0.00014 -0.00020 0.00004 51 3S 0.00756 0.00273 -0.01061 -0.01977 0.00034 52 3PX -0.00214 -0.00037 -0.00002 0.00000 -0.00037 53 3PY 0.00037 -0.00041 0.00122 -0.00267 -0.00002 54 3PZ -0.00303 -0.00126 0.00085 0.00192 -0.00019 55 4XX -0.00016 -0.00023 -0.00625 -0.00603 -0.00007 56 4YY -0.00021 -0.00025 -0.00661 -0.00600 -0.00005 57 4ZZ -0.00019 -0.00033 -0.00634 -0.00614 0.00000 58 4XY -0.00005 -0.00003 0.00000 0.00000 0.00001 59 4XZ -0.00007 -0.00006 -0.00003 -0.00004 0.00004 60 4YZ -0.00016 -0.00016 -0.00006 0.00005 0.00002 61 5 H 1S 0.00013 -0.00010 -0.00010 -0.00031 0.00001 62 2S -0.00059 0.00011 0.00221 -0.00211 0.00030 63 6 H 1S 0.00039 -0.00013 -0.00009 -0.00020 -0.00005 64 2S 0.00013 0.00014 0.00178 -0.00177 -0.00014 65 7 H 1S -0.00013 -0.00010 -0.00010 0.00031 0.00001 66 2S 0.00060 0.00010 0.00219 0.00212 0.00030 67 8 H 1S -0.00039 -0.00012 -0.00009 0.00020 -0.00005 68 2S -0.00013 0.00014 0.00177 0.00178 -0.00014 69 9 C 1S 0.00019 -0.00010 0.00002 0.00002 0.00002 70 2S 0.00127 -0.00059 -0.00014 0.00039 -0.00005 71 2PX -0.00020 0.00010 0.00004 -0.00004 0.00015 72 2PY 0.00009 0.00004 0.00016 0.00001 0.00000 73 2PZ 0.00006 -0.00003 -0.00016 0.00021 0.00000 74 3S -0.00922 0.00251 0.00026 -0.00367 -0.00014 75 3PX 0.00090 -0.00053 0.00034 -0.00111 -0.00080 76 3PY 0.00198 0.00057 -0.00050 0.00201 -0.00015 77 3PZ -0.00316 0.00068 0.00082 -0.00242 -0.00039 78 4XX 0.00005 -0.00003 -0.00012 0.00011 -0.00014 79 4YY 0.00025 -0.00016 -0.00008 0.00005 -0.00006 80 4ZZ 0.00024 -0.00016 -0.00009 0.00012 -0.00013 81 4XY -0.00005 -0.00007 0.00002 -0.00005 -0.00006 82 4XZ 0.00003 -0.00007 0.00005 -0.00009 -0.00008 83 4YZ 0.00004 0.00006 0.00005 0.00004 -0.00006 84 10 H 1S 0.00022 -0.00014 0.00008 -0.00014 -0.00011 85 2S -0.00040 -0.00028 0.00058 -0.00118 -0.00007 86 11 C 1S -0.00020 -0.00010 0.00002 -0.00002 0.00002 87 2S -0.00128 -0.00057 -0.00013 -0.00039 -0.00005 88 2PX 0.00020 0.00010 0.00004 0.00004 0.00014 89 2PY 0.00009 -0.00004 -0.00016 0.00001 0.00000 90 2PZ -0.00006 -0.00003 -0.00015 -0.00021 0.00000 91 3S 0.00925 0.00240 0.00023 0.00368 -0.00014 92 3PX -0.00091 -0.00051 0.00033 0.00112 -0.00080 93 3PY 0.00197 -0.00059 0.00048 0.00201 0.00015 94 3PZ 0.00317 0.00064 0.00080 0.00242 -0.00038 95 4XX -0.00005 -0.00003 -0.00012 -0.00011 -0.00014 96 4YY -0.00025 -0.00016 -0.00008 -0.00005 -0.00006 97 4ZZ -0.00024 -0.00016 -0.00008 -0.00012 -0.00013 98 4XY -0.00005 0.00007 -0.00002 -0.00005 0.00006 99 4XZ -0.00003 -0.00007 0.00005 0.00009 -0.00008 100 4YZ 0.00004 -0.00006 -0.00006 0.00004 0.00006 101 12 H 1S -0.00022 -0.00014 0.00008 0.00014 -0.00011 102 2S 0.00039 -0.00028 0.00057 0.00118 -0.00007 103 13 H 1S -0.00021 -0.00012 -0.00011 -0.00006 -0.00004 104 2S 0.00026 0.00169 -0.00002 -0.00006 0.00009 105 14 H 1S 0.00021 -0.00012 -0.00011 0.00006 -0.00004 106 2S -0.00024 0.00169 -0.00002 0.00006 0.00009 107 15 C 1S 0.01184 0.01203 -0.00068 -0.00057 0.70158 108 2S 0.00009 0.00020 -0.00022 -0.00022 0.03484 109 2PX 0.00000 -0.00013 -0.00005 -0.00008 0.00024 110 2PY 0.00015 0.00006 -0.00007 0.00004 -0.00014 111 2PZ -0.00013 -0.00016 -0.00010 -0.00007 -0.00002 112 3S 0.01076 0.00319 0.00052 0.00042 -0.00762 113 3PX 0.00402 0.00116 0.00034 0.00050 -0.00092 114 3PY 0.00107 -0.00043 -0.00003 -0.00006 0.00067 115 3PZ 0.00431 0.00107 0.00032 0.00030 -0.00042 116 4XX -0.00022 -0.00023 -0.00007 -0.00004 -0.00671 117 4YY -0.00030 -0.00021 -0.00002 -0.00003 -0.00676 118 4ZZ -0.00025 -0.00026 -0.00004 -0.00003 -0.00665 119 4XY 0.00010 0.00012 -0.00007 -0.00002 0.00000 120 4XZ -0.00004 -0.00003 0.00005 0.00004 0.00011 121 4YZ 0.00009 0.00009 0.00000 0.00005 0.00001 122 16 H 1S 0.00007 -0.00007 0.00001 0.00001 -0.00031 123 2S 0.00114 0.00029 0.00026 0.00024 0.00135 124 17 C 1S -0.01169 0.01217 -0.00068 0.00056 0.70201 125 2S -0.00009 0.00020 -0.00022 0.00022 0.03486 126 2PX 0.00000 -0.00013 -0.00005 0.00008 0.00024 127 2PY 0.00015 -0.00007 0.00007 0.00004 0.00014 128 2PZ 0.00013 -0.00016 -0.00011 0.00007 -0.00002 129 3S -0.01072 0.00332 0.00053 -0.00042 -0.00763 130 3PX -0.00401 0.00121 0.00034 -0.00050 -0.00092 131 3PY 0.00107 0.00042 0.00003 -0.00006 -0.00067 132 3PZ -0.00430 0.00112 0.00033 -0.00030 -0.00042 133 4XX 0.00022 -0.00023 -0.00007 0.00004 -0.00672 134 4YY 0.00030 -0.00021 -0.00002 0.00003 -0.00677 135 4ZZ 0.00025 -0.00027 -0.00004 0.00003 -0.00665 136 4XY 0.00010 -0.00013 0.00007 -0.00002 0.00000 137 4XZ 0.00004 -0.00003 0.00005 -0.00004 0.00011 138 4YZ 0.00009 -0.00009 0.00000 0.00005 -0.00001 139 18 H 1S -0.00007 -0.00007 0.00001 -0.00001 -0.00031 140 2S -0.00113 0.00031 0.00026 -0.00024 0.00135 141 19 O 1S 0.00010 0.00003 0.00006 0.00003 -0.00004 142 2S 0.00051 0.00014 0.00028 0.00016 -0.00019 143 2PX -0.00007 -0.00004 -0.00001 0.00002 0.00000 144 2PY 0.00003 0.00000 0.00002 -0.00003 -0.00001 145 2PZ 0.00002 -0.00002 0.00002 0.00000 0.00003 146 3S -0.00308 -0.00072 -0.00149 -0.00147 0.00102 147 3PX 0.00131 0.00047 0.00023 0.00053 -0.00029 148 3PY -0.00048 0.00010 -0.00044 -0.00020 0.00015 149 3PZ 0.00022 0.00026 -0.00015 0.00022 -0.00032 150 4XX 0.00012 0.00002 0.00016 -0.00001 -0.00008 151 4YY 0.00031 0.00010 0.00011 0.00007 -0.00011 152 4ZZ 0.00036 0.00013 0.00019 0.00006 -0.00009 153 4XY 0.00006 0.00001 0.00004 0.00004 -0.00004 154 4XZ -0.00002 -0.00002 0.00000 0.00002 0.00005 155 4YZ 0.00000 -0.00001 -0.00001 0.00004 -0.00004 156 20 O 1S -0.00010 0.00003 0.00006 -0.00003 -0.00004 157 2S -0.00051 0.00014 0.00028 -0.00016 -0.00019 158 2PX 0.00007 -0.00004 -0.00001 -0.00002 0.00000 159 2PY 0.00003 0.00000 -0.00002 -0.00003 0.00001 160 2PZ -0.00002 -0.00002 0.00002 0.00001 0.00003 161 3S 0.00308 -0.00076 -0.00150 0.00145 0.00102 162 3PX -0.00130 0.00049 0.00023 -0.00052 -0.00029 163 3PY -0.00048 -0.00009 0.00044 -0.00020 -0.00015 164 3PZ -0.00021 0.00026 -0.00014 -0.00022 -0.00032 165 4XX -0.00012 0.00002 0.00016 0.00001 -0.00008 166 4YY -0.00031 0.00010 0.00011 -0.00007 -0.00011 167 4ZZ -0.00036 0.00013 0.00019 -0.00006 -0.00009 168 4XY 0.00006 -0.00001 -0.00004 0.00004 0.00004 169 4XZ 0.00002 -0.00002 0.00000 -0.00002 0.00005 170 4YZ 0.00000 0.00001 0.00001 0.00004 0.00004 171 21 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00018 -0.00003 0.00000 -0.00008 173 2PX 0.00000 -0.00011 0.00002 0.00000 0.00000 174 2PY -0.00012 0.00000 0.00000 -0.00002 0.00000 175 2PZ 0.00000 0.00006 -0.00010 0.00000 0.00003 176 3S -0.00001 -0.00087 0.00104 0.00001 0.00030 177 3PX 0.00000 0.00065 -0.00041 0.00000 0.00000 178 3PY 0.00024 0.00000 0.00000 0.00026 0.00000 179 3PZ 0.00000 -0.00018 0.00032 0.00000 -0.00006 180 4XX 0.00000 0.00007 -0.00007 0.00000 -0.00002 181 4YY 0.00000 0.00001 0.00003 0.00000 0.00001 182 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00004 183 4XY 0.00005 0.00000 0.00000 -0.00003 0.00000 184 4XZ 0.00000 -0.00003 0.00001 0.00000 0.00000 185 4YZ -0.00004 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S 0.00000 -0.00002 -0.00002 0.00000 -0.00001 187 2S 0.00000 -0.00026 0.00013 0.00000 -0.00005 188 23 H 1S 0.00000 0.00009 -0.00004 0.00000 0.00001 189 2S 0.00000 0.00032 -0.00076 0.00000 -0.00006 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 1 1 C 1S -0.00026 -0.00166 0.00115 -0.08157 0.02465 2 2S 0.00014 0.00239 -0.00198 0.15285 -0.04709 3 2PX -0.00007 0.00108 -0.00111 -0.01408 0.00546 4 2PY 0.00003 0.00017 -0.00083 -0.01820 0.00662 5 2PZ -0.00009 -0.00087 0.00018 -0.03441 0.00014 6 3S 0.00017 -0.00020 0.00794 0.11364 -0.03488 7 3PX 0.00035 0.00161 -0.00280 -0.00242 0.00123 8 3PY 0.00006 -0.00161 0.00171 -0.00282 0.00327 9 3PZ 0.00004 -0.00105 -0.00241 -0.00208 0.00027 10 4XX 0.00005 0.00007 -0.00018 -0.00224 0.00040 11 4YY 0.00004 -0.00016 0.00028 0.00150 -0.00058 12 4ZZ 0.00001 -0.00021 0.00035 0.00108 0.00072 13 4XY -0.00004 0.00001 0.00000 -0.00006 -0.00006 14 4XZ -0.00002 -0.00030 0.00037 0.00194 -0.00065 15 4YZ -0.00001 -0.00008 0.00004 -0.00015 -0.00012 16 2 C 1S 0.01204 -0.00188 0.00246 -0.09140 0.01321 17 2S 0.00074 0.00225 -0.00017 0.17063 -0.02625 18 2PX -0.00009 0.00154 -0.00109 -0.02432 0.01434 19 2PY -0.00010 -0.00063 -0.00058 -0.04654 0.00801 20 2PZ -0.00002 -0.00023 0.00070 0.00318 -0.01051 21 3S -0.00446 0.00685 -0.02164 0.13187 -0.01328 22 3PX 0.00093 0.00007 -0.00423 -0.00049 0.00160 23 3PY 0.00161 -0.00219 0.01160 -0.01393 -0.00134 24 3PZ 0.00061 -0.00034 -0.00365 0.00078 -0.00606 25 4XX 0.00009 0.00010 0.00015 -0.00551 0.00153 26 4YY 0.00006 -0.00028 0.00082 0.00086 -0.00027 27 4ZZ 0.00002 -0.00022 0.00068 -0.00068 -0.00068 28 4XY 0.00005 -0.00001 0.00005 0.00343 -0.00112 29 4XZ 0.00016 0.00007 -0.00012 0.00599 -0.00192 30 4YZ 0.00006 0.00001 0.00009 -0.00073 0.00092 31 3 C 1S -0.01205 -0.00188 -0.00246 -0.09139 0.01322 32 2S -0.00074 0.00225 0.00017 0.17063 -0.02626 33 2PX 0.00009 0.00154 0.00109 -0.02432 0.01434 34 2PY -0.00010 0.00063 -0.00058 0.04654 -0.00801 35 2PZ 0.00002 -0.00023 -0.00070 0.00316 -0.01050 36 3S 0.00446 0.00685 0.02163 0.13186 -0.01330 37 3PX -0.00093 0.00007 0.00423 -0.00049 0.00160 38 3PY 0.00161 0.00219 0.01160 0.01392 0.00133 39 3PZ -0.00061 -0.00034 0.00364 0.00078 -0.00606 40 4XX -0.00009 0.00010 -0.00015 -0.00551 0.00153 41 4YY -0.00006 -0.00028 -0.00082 0.00086 -0.00027 42 4ZZ -0.00002 -0.00022 -0.00068 -0.00068 -0.00068 43 4XY 0.00005 0.00001 0.00005 -0.00343 0.00111 44 4XZ -0.00016 0.00007 0.00012 0.00599 -0.00192 45 4YZ 0.00006 -0.00001 0.00009 0.00073 -0.00092 46 4 C 1S 0.00026 -0.00166 -0.00115 -0.08157 0.02465 47 2S -0.00014 0.00238 0.00198 0.15285 -0.04710 48 2PX 0.00007 0.00108 0.00111 -0.01409 0.00546 49 2PY 0.00003 -0.00017 -0.00083 0.01818 -0.00662 50 2PZ 0.00009 -0.00087 -0.00018 -0.03442 0.00014 51 3S -0.00017 -0.00018 -0.00794 0.11364 -0.03488 52 3PX -0.00035 0.00161 0.00279 -0.00242 0.00123 53 3PY 0.00006 0.00162 0.00171 0.00282 -0.00327 54 3PZ -0.00004 -0.00106 0.00241 -0.00208 0.00027 55 4XX -0.00005 0.00007 0.00018 -0.00223 0.00040 56 4YY -0.00004 -0.00016 -0.00028 0.00150 -0.00058 57 4ZZ -0.00001 -0.00021 -0.00035 0.00107 0.00072 58 4XY -0.00004 -0.00001 0.00000 0.00006 0.00006 59 4XZ 0.00002 -0.00030 -0.00037 0.00194 -0.00065 60 4YZ -0.00001 0.00008 0.00004 0.00015 0.00012 61 5 H 1S -0.00002 0.00209 -0.00253 0.03705 -0.01329 62 2S -0.00032 0.00186 -0.00187 0.00201 -0.00617 63 6 H 1S 0.00005 0.00050 -0.00061 0.03921 -0.01537 64 2S 0.00007 0.00121 -0.00136 0.00320 -0.00367 65 7 H 1S 0.00002 0.00209 0.00253 0.03706 -0.01329 66 2S 0.00032 0.00186 0.00188 0.00200 -0.00618 67 8 H 1S -0.00005 0.00050 0.00061 0.03921 -0.01538 68 2S -0.00007 0.00121 0.00136 0.00320 -0.00367 69 9 C 1S -0.00001 -0.05621 0.04408 -0.02570 -0.12241 70 2S -0.00003 0.10426 -0.08664 0.05206 0.24581 71 2PX -0.00007 0.05979 -0.06052 -0.01488 0.02206 72 2PY 0.00003 -0.00910 -0.04362 -0.01419 -0.06650 73 2PZ -0.00003 0.04382 -0.04453 0.00150 -0.00991 74 3S 0.00084 0.03495 0.00909 0.03216 0.17211 75 3PX 0.00159 -0.00366 0.01821 -0.00320 -0.00226 76 3PY -0.00011 0.00020 -0.01691 -0.00195 -0.01028 77 3PZ 0.00139 -0.00408 0.02568 -0.00107 -0.00590 78 4XX 0.00012 0.00382 -0.00644 -0.00140 -0.00970 79 4YY 0.00005 -0.00146 0.00861 0.00137 0.00604 80 4ZZ 0.00006 -0.00073 -0.00180 -0.00082 -0.00696 81 4XY -0.00002 0.00226 -0.00613 0.00011 0.00065 82 4XZ 0.00007 0.01131 -0.01154 -0.00055 0.00474 83 4YZ 0.00005 0.00084 -0.00359 -0.00100 -0.00232 84 10 H 1S 0.00023 0.01252 -0.01447 0.01508 0.06814 85 2S 0.00031 -0.00345 0.00847 0.00254 0.01258 86 11 C 1S 0.00001 -0.05621 -0.04408 -0.02570 -0.12241 87 2S 0.00003 0.10426 0.08664 0.05205 0.24580 88 2PX 0.00007 0.05979 0.06053 -0.01488 0.02204 89 2PY 0.00003 0.00913 -0.04359 0.01419 0.06650 90 2PZ 0.00003 0.04382 0.04455 0.00150 -0.00993 91 3S -0.00084 0.03495 -0.00909 0.03216 0.17211 92 3PX -0.00159 -0.00366 -0.01821 -0.00320 -0.00226 93 3PY -0.00011 -0.00021 -0.01693 0.00195 0.01028 94 3PZ -0.00139 -0.00408 -0.02568 -0.00106 -0.00591 95 4XX -0.00012 0.00383 0.00644 -0.00140 -0.00970 96 4YY -0.00005 -0.00147 -0.00861 0.00137 0.00604 97 4ZZ -0.00006 -0.00073 0.00180 -0.00082 -0.00696 98 4XY -0.00002 -0.00226 -0.00612 -0.00011 -0.00065 99 4XZ -0.00007 0.01131 0.01155 -0.00055 0.00474 100 4YZ 0.00005 -0.00084 -0.00358 0.00099 0.00231 101 12 H 1S -0.00023 0.01251 0.01447 0.01508 0.06814 102 2S -0.00031 -0.00346 -0.00847 0.00255 0.01258 103 13 H 1S 0.00001 0.00044 0.00093 0.03736 -0.00455 104 2S 0.00012 0.00104 0.00364 0.00635 0.00024 105 14 H 1S -0.00001 0.00044 -0.00093 0.03736 -0.00454 106 2S -0.00012 0.00104 -0.00364 0.00636 0.00024 107 15 C 1S 0.70230 -0.00034 0.00002 -0.09539 0.01854 108 2S 0.03559 0.00232 0.00271 0.18222 -0.03475 109 2PX 0.00026 0.00108 0.00075 0.03994 -0.00118 110 2PY 0.00029 0.00042 -0.00050 0.03000 -0.00676 111 2PZ 0.00005 0.00015 0.00009 0.03307 -0.00783 112 3S -0.01698 -0.00444 -0.02194 0.11189 -0.03008 113 3PX -0.00240 -0.00291 -0.00854 0.00063 -0.00202 114 3PY -0.00338 -0.00016 -0.01026 0.00183 -0.00014 115 3PZ -0.00172 -0.00115 -0.00564 -0.00174 -0.00222 116 4XX -0.00647 0.00025 0.00018 -0.00440 0.00179 117 4YY -0.00611 0.00030 0.00009 0.00298 -0.00056 118 4ZZ -0.00637 0.00041 0.00045 -0.00337 0.00066 119 4XY -0.00012 0.00008 -0.00026 -0.00027 0.00023 120 4XZ 0.00014 -0.00007 -0.00015 0.00711 -0.00167 121 4YZ -0.00004 0.00005 -0.00006 0.00046 -0.00014 122 16 H 1S -0.00025 0.00012 -0.00004 0.03708 -0.00829 123 2S 0.00075 -0.00043 -0.00320 0.00181 -0.00145 124 17 C 1S -0.70187 -0.00034 -0.00002 -0.09539 0.01853 125 2S -0.03557 0.00232 -0.00271 0.18222 -0.03475 126 2PX -0.00026 0.00108 -0.00075 0.03994 -0.00117 127 2PY 0.00029 -0.00042 -0.00050 -0.02997 0.00676 128 2PZ -0.00005 0.00015 -0.00009 0.03309 -0.00784 129 3S 0.01698 -0.00444 0.02195 0.11189 -0.03008 130 3PX 0.00240 -0.00291 0.00854 0.00063 -0.00202 131 3PY -0.00338 0.00016 -0.01026 -0.00183 0.00013 132 3PZ 0.00172 -0.00115 0.00564 -0.00174 -0.00222 133 4XX 0.00646 0.00025 -0.00018 -0.00440 0.00179 134 4YY 0.00610 0.00030 -0.00009 0.00298 -0.00056 135 4ZZ 0.00637 0.00041 -0.00045 -0.00337 0.00066 136 4XY -0.00012 -0.00008 -0.00026 0.00028 -0.00023 137 4XZ -0.00014 -0.00007 0.00015 0.00711 -0.00167 138 4YZ -0.00004 -0.00005 -0.00006 -0.00046 0.00014 139 18 H 1S 0.00025 0.00012 0.00004 0.03708 -0.00829 140 2S -0.00075 -0.00043 0.00320 0.00181 -0.00145 141 19 O 1S -0.00006 -0.13124 -0.15242 0.00883 0.01419 142 2S -0.00030 0.28411 0.33480 -0.02048 -0.03359 143 2PX 0.00002 -0.02243 -0.03040 -0.02007 -0.12266 144 2PY 0.00000 0.08689 0.06083 -0.00854 -0.03564 145 2PZ 0.00003 -0.00834 -0.01426 -0.01173 -0.10843 146 3S 0.00183 0.28832 0.35800 -0.02273 -0.03739 147 3PX -0.00052 -0.00924 -0.02342 -0.00987 -0.05543 148 3PY 0.00020 0.05298 0.03671 -0.00479 -0.01556 149 3PZ -0.00040 -0.00214 -0.01099 -0.00501 -0.04936 150 4XX -0.00012 -0.00171 0.00000 0.00129 0.00397 151 4YY -0.00019 0.00722 -0.00050 -0.00136 -0.00583 152 4ZZ -0.00016 -0.00460 -0.00387 0.00018 0.00101 153 4XY -0.00004 -0.00045 -0.00198 -0.00195 -0.01122 154 4XZ 0.00005 0.00716 0.00771 0.00022 0.00389 155 4YZ -0.00003 0.00191 0.00021 -0.00132 -0.01023 156 20 O 1S 0.00006 -0.13125 0.15242 0.00883 0.01419 157 2S 0.00030 0.28412 -0.33478 -0.02049 -0.03360 158 2PX -0.00002 -0.02240 0.03038 -0.02008 -0.12267 159 2PY 0.00000 -0.08690 0.06084 0.00853 0.03557 160 2PZ -0.00003 -0.00832 0.01424 -0.01174 -0.10845 161 3S -0.00183 0.28833 -0.35798 -0.02274 -0.03739 162 3PX 0.00052 -0.00923 0.02341 -0.00987 -0.05543 163 3PY 0.00020 -0.05298 0.03672 0.00479 0.01553 164 3PZ 0.00040 -0.00213 0.01098 -0.00502 -0.04937 165 4XX 0.00012 -0.00171 0.00000 0.00129 0.00396 166 4YY 0.00019 0.00722 0.00050 -0.00136 -0.00582 167 4ZZ 0.00016 -0.00460 0.00387 0.00018 0.00101 168 4XY -0.00004 0.00045 -0.00198 0.00195 0.01123 169 4XZ -0.00005 0.00716 -0.00771 0.00022 0.00388 170 4YZ -0.00003 -0.00191 0.00021 0.00132 0.01024 171 21 C 1S 0.00000 -0.08320 0.00000 0.01834 0.11737 172 2S 0.00000 0.16016 0.00000 -0.03862 -0.24499 173 2PX 0.00000 -0.06128 0.00002 0.00171 -0.01012 174 2PY 0.00002 -0.00002 -0.12749 0.00000 -0.00001 175 2PZ 0.00000 -0.05993 0.00002 0.00672 -0.00417 176 3S 0.00000 0.02856 0.00000 -0.02224 -0.17823 177 3PX 0.00000 0.00866 0.00000 -0.00494 -0.00891 178 3PY -0.00011 0.00000 -0.00620 0.00000 0.00000 179 3PZ 0.00000 0.01227 0.00000 -0.00136 -0.00931 180 4XX 0.00000 -0.00116 0.00000 0.00107 0.00503 181 4YY 0.00000 0.00726 0.00001 -0.00128 -0.00324 182 4ZZ 0.00000 -0.00224 0.00000 0.00059 0.00459 183 4XY 0.00000 0.00000 0.01755 0.00000 0.00000 184 4XZ 0.00000 0.00959 -0.00001 -0.00019 0.00357 185 4YZ 0.00001 0.00000 0.01777 0.00000 0.00000 186 22 H 1S 0.00000 0.02455 0.00000 -0.01041 -0.07732 187 2S 0.00000 0.00139 0.00000 0.00001 -0.01628 188 23 H 1S 0.00000 0.02534 0.00000 -0.00825 -0.07516 189 2S 0.00000 -0.00230 0.00000 0.00196 -0.01513 16 17 18 19 20 O O O O O Eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60399 1 1 C 1S -0.11129 0.06714 0.00650 -0.03434 -0.09318 2 2S 0.21416 -0.13015 -0.01235 0.06897 0.18931 3 2PX 0.00844 0.01551 0.00762 -0.00345 0.01266 4 2PY -0.03642 -0.06527 0.00104 0.03477 0.09507 5 2PZ 0.01723 0.04149 -0.00619 0.00550 0.02000 6 3S 0.18754 -0.10783 -0.01229 0.06573 0.17956 7 3PX 0.00518 0.00525 0.00450 0.00040 0.00930 8 3PY -0.00547 -0.01783 -0.00001 0.00861 0.03889 9 3PZ 0.00639 0.00270 -0.00014 0.00279 0.01635 10 4XX -0.00074 -0.00076 0.00011 0.00151 0.00477 11 4YY 0.00375 0.00741 -0.00015 -0.00368 -0.01016 12 4ZZ -0.00473 -0.00513 0.00047 0.00010 -0.00048 13 4XY 0.00066 0.00118 -0.00021 -0.00017 0.00150 14 4XZ -0.00196 -0.00236 -0.00017 -0.00002 -0.00246 15 4YZ 0.00143 0.00345 0.00009 0.00087 0.00255 16 2 C 1S 0.00747 0.12444 -0.00050 -0.00481 0.02265 17 2S -0.01418 -0.24080 0.00019 0.01118 -0.04691 18 2PX 0.05828 0.02709 0.01392 -0.00122 0.09490 19 2PY 0.01153 0.00553 -0.00031 -0.00306 0.00533 20 2PZ 0.09022 -0.00674 -0.00712 0.04280 0.13782 21 3S -0.01431 -0.21042 0.00801 0.00039 -0.04358 22 3PX 0.00996 0.00285 -0.00010 -0.00202 0.02376 23 3PY 0.00626 0.00250 -0.00511 0.00313 -0.00097 24 3PZ 0.01542 0.00010 -0.00379 0.01692 0.03504 25 4XX -0.00218 0.00700 -0.00029 -0.00204 -0.00229 26 4YY -0.00062 0.00073 0.00012 0.00009 -0.00081 27 4ZZ 0.00531 0.00138 -0.00010 0.00213 0.00682 28 4XY -0.00503 -0.00333 -0.00124 -0.00048 -0.00396 29 4XZ -0.00163 -0.00666 -0.00099 0.00147 -0.00267 30 4YZ -0.00739 0.00133 0.00059 -0.00148 -0.00523 31 3 C 1S 0.00741 -0.12444 -0.00049 0.00482 -0.02264 32 2S -0.01406 0.24081 0.00017 -0.01121 0.04691 33 2PX 0.05828 -0.02712 0.01393 0.00121 -0.09492 34 2PY -0.01146 0.00554 0.00031 -0.00307 0.00524 35 2PZ 0.09023 0.00669 -0.00710 -0.04279 -0.13781 36 3S -0.01422 0.21043 0.00799 -0.00042 0.04357 37 3PX 0.00996 -0.00285 -0.00009 0.00201 -0.02376 38 3PY -0.00625 0.00250 0.00511 0.00312 -0.00099 39 3PZ 0.01542 -0.00011 -0.00379 -0.01692 -0.03504 40 4XX -0.00219 -0.00700 -0.00029 0.00204 0.00229 41 4YY -0.00061 -0.00073 0.00012 -0.00009 0.00081 42 4ZZ 0.00530 -0.00138 -0.00010 -0.00213 -0.00681 43 4XY 0.00503 -0.00333 0.00124 -0.00048 -0.00396 44 4XZ -0.00163 0.00666 -0.00100 -0.00147 0.00268 45 4YZ 0.00739 0.00133 -0.00059 -0.00148 -0.00523 46 4 C 1S -0.11133 -0.06708 0.00649 0.03432 0.09318 47 2S 0.21423 0.13004 -0.01233 -0.06895 -0.18930 48 2PX 0.00842 -0.01550 0.00763 0.00344 -0.01271 49 2PY 0.03639 -0.06532 -0.00105 0.03478 0.09507 50 2PZ 0.01719 -0.04146 -0.00619 -0.00550 -0.02005 51 3S 0.18761 0.10774 -0.01226 -0.06571 -0.17955 52 3PX 0.00518 -0.00524 0.00451 -0.00040 -0.00932 53 3PY 0.00546 -0.01784 0.00001 0.00861 0.03889 54 3PZ 0.00638 -0.00269 -0.00014 -0.00279 -0.01637 55 4XX -0.00074 0.00076 0.00011 -0.00151 -0.00477 56 4YY 0.00374 -0.00741 -0.00015 0.00369 0.01016 57 4ZZ -0.00472 0.00513 0.00047 -0.00010 0.00048 58 4XY -0.00067 0.00119 0.00021 -0.00017 0.00149 59 4XZ -0.00196 0.00236 -0.00017 0.00002 0.00246 60 4YZ -0.00143 0.00346 -0.00009 0.00087 0.00254 61 5 H 1S 0.07056 -0.04277 -0.00107 0.03079 0.09334 62 2S 0.01290 -0.00874 -0.00181 0.01474 0.03179 63 6 H 1S 0.06841 -0.04375 -0.00808 0.03306 0.08667 64 2S 0.01612 -0.00724 -0.00285 0.01302 0.03160 65 7 H 1S 0.07059 0.04273 -0.00105 -0.03079 -0.09335 66 2S 0.01291 0.00873 -0.00180 -0.01474 -0.03179 67 8 H 1S 0.06843 0.04372 -0.00807 -0.03305 -0.08667 68 2S 0.01613 0.00723 -0.00284 -0.01301 -0.03160 69 9 C 1S -0.00474 0.01206 -0.07241 0.09541 -0.02252 70 2S 0.00927 -0.02322 0.14728 -0.19676 0.04505 71 2PX 0.00303 0.01226 -0.08529 -0.03098 0.01197 72 2PY -0.00304 -0.01516 -0.15597 -0.13078 0.03062 73 2PZ 0.00726 -0.00043 -0.08057 0.01990 0.00231 74 3S 0.00866 -0.02694 0.12859 -0.18872 0.05488 75 3PX 0.00050 0.00446 -0.02247 0.00190 0.00808 76 3PY 0.00014 0.00038 -0.02897 -0.02718 0.00269 77 3PZ 0.00263 -0.00236 -0.01967 0.01220 0.00726 78 4XX -0.00120 0.00037 -0.01419 0.00289 -0.00136 79 4YY 0.00015 0.00102 0.00714 0.00733 -0.00180 80 4ZZ 0.00048 0.00010 -0.00463 -0.00003 0.00049 81 4XY 0.00019 0.00103 -0.00809 -0.00479 0.00178 82 4XZ -0.00033 0.00044 -0.00622 -0.00762 0.00190 83 4YZ -0.00006 0.00039 -0.00772 0.00423 -0.00014 84 10 H 1S -0.00059 -0.01420 0.05359 -0.11567 0.02287 85 2S -0.00151 -0.00614 0.01636 -0.04773 0.01077 86 11 C 1S -0.00475 -0.01207 -0.07241 -0.09541 0.02251 87 2S 0.00928 0.02324 0.14730 0.19677 -0.04502 88 2PX 0.00302 -0.01226 -0.08533 0.03101 -0.01199 89 2PY 0.00304 -0.01515 0.15591 -0.13078 0.03065 90 2PZ 0.00726 0.00044 -0.08062 -0.01986 -0.00235 91 3S 0.00868 0.02694 0.12861 0.18872 -0.05486 92 3PX 0.00049 -0.00446 -0.02247 -0.00190 -0.00808 93 3PY -0.00014 0.00038 0.02896 -0.02719 0.00269 94 3PZ 0.00264 0.00236 -0.01968 -0.01219 -0.00727 95 4XX -0.00120 -0.00037 -0.01419 -0.00289 0.00136 96 4YY 0.00015 -0.00102 0.00715 -0.00733 0.00180 97 4ZZ 0.00048 -0.00010 -0.00463 0.00003 -0.00050 98 4XY -0.00019 0.00103 0.00808 -0.00478 0.00178 99 4XZ -0.00033 -0.00044 -0.00622 0.00762 -0.00190 100 4YZ 0.00006 0.00039 0.00772 0.00424 -0.00014 101 12 H 1S -0.00058 0.01420 0.05360 0.11567 -0.02286 102 2S -0.00151 0.00614 0.01636 0.04773 -0.01077 103 13 H 1S -0.00147 0.07839 0.00120 -0.00007 0.01615 104 2S -0.00161 0.01907 0.00015 0.00330 0.00472 105 14 H 1S -0.00151 -0.07839 0.00121 0.00005 -0.01616 106 2S -0.00162 -0.01907 0.00015 -0.00331 -0.00473 107 15 C 1S 0.10569 -0.06445 0.01275 -0.00729 -0.08065 108 2S -0.20534 0.12815 -0.02555 0.01533 0.16376 109 2PX -0.00704 0.04459 0.01059 0.00457 0.02125 110 2PY -0.05188 -0.07804 -0.00820 -0.00963 -0.10415 111 2PZ 0.01103 0.03745 -0.00022 -0.00673 -0.00044 112 3S -0.15233 0.07292 -0.02504 0.00481 0.12771 113 3PX 0.00249 -0.00657 0.00269 -0.00316 -0.00806 114 3PY -0.00493 -0.02229 -0.00068 -0.00246 -0.03749 115 3PZ 0.00882 -0.01008 -0.00274 -0.00497 -0.01707 116 4XX 0.00670 0.00004 0.00186 0.00029 -0.00146 117 4YY -0.00490 -0.00641 -0.00089 -0.00069 -0.00748 118 4ZZ 0.00601 0.00096 0.00004 -0.00053 -0.00057 119 4XY -0.00085 -0.00408 0.00012 -0.00033 -0.00109 120 4XZ -0.00471 0.00713 -0.00107 0.00002 0.00613 121 4YZ -0.00176 -0.00268 -0.00031 0.00080 0.00192 122 16 H 1S -0.06121 0.03838 -0.01006 0.00877 0.08123 123 2S -0.01269 0.00262 -0.00390 0.00345 0.02734 124 17 C 1S 0.10572 0.06440 0.01273 0.00728 0.08066 125 2S -0.20540 -0.12804 -0.02552 -0.01531 -0.16378 126 2PX -0.00706 -0.04457 0.01060 -0.00458 -0.02124 127 2PY 0.05185 -0.07810 0.00822 -0.00964 -0.10415 128 2PZ 0.01098 -0.03741 -0.00022 0.00673 0.00051 129 3S -0.15237 -0.07284 -0.02502 -0.00479 -0.12772 130 3PX 0.00248 0.00657 0.00269 0.00316 0.00806 131 3PY 0.00493 -0.02229 0.00068 -0.00246 -0.03748 132 3PZ 0.00882 0.01009 -0.00274 0.00497 0.01710 133 4XX 0.00670 -0.00004 0.00186 -0.00029 0.00146 134 4YY -0.00489 0.00641 -0.00089 0.00069 0.00748 135 4ZZ 0.00601 -0.00096 0.00004 0.00053 0.00056 136 4XY 0.00084 -0.00408 -0.00012 -0.00034 -0.00110 137 4XZ -0.00472 -0.00713 -0.00106 -0.00002 -0.00613 138 4YZ 0.00177 -0.00269 0.00031 0.00080 0.00192 139 18 H 1S -0.06123 -0.03835 -0.01005 -0.00876 -0.08124 140 2S -0.01269 -0.00261 -0.00389 -0.00344 -0.02734 141 19 O 1S 0.00235 0.00715 0.07106 0.02547 -0.00811 142 2S -0.00547 -0.01658 -0.16574 -0.05880 0.01850 143 2PX -0.01378 -0.01548 0.07314 -0.18528 0.05832 144 2PY -0.00429 -0.00676 0.08878 -0.05660 0.01763 145 2PZ -0.00318 -0.00676 0.06651 -0.16879 0.04086 146 3S -0.00824 -0.02075 -0.22093 -0.08042 0.03083 147 3PX -0.00676 -0.00714 0.02848 -0.08559 0.02719 148 3PY -0.00336 -0.00377 0.04836 -0.02428 0.00916 149 3PZ -0.00013 -0.00252 0.02632 -0.07956 0.01598 150 4XX 0.00056 0.00102 -0.00023 0.00599 -0.00168 151 4YY -0.00086 -0.00046 0.01010 -0.00337 0.00116 152 4ZZ 0.00012 0.00029 0.00085 0.00283 -0.00068 153 4XY -0.00114 -0.00052 0.00146 -0.00716 0.00216 154 4XZ -0.00032 0.00003 0.00109 0.00507 -0.00057 155 4YZ -0.00038 -0.00035 0.00257 -0.00696 0.00168 156 20 O 1S 0.00234 -0.00715 0.07106 -0.02548 0.00812 157 2S -0.00547 0.01657 -0.16574 0.05880 -0.01852 158 2PX -0.01378 0.01549 0.07318 0.18528 -0.05830 159 2PY 0.00428 -0.00677 -0.08874 -0.05649 0.01758 160 2PZ -0.00318 0.00676 0.06656 0.16881 -0.04086 161 3S -0.00823 0.02074 -0.22092 0.08043 -0.03086 162 3PX -0.00676 0.00714 0.02850 0.08559 -0.02718 163 3PY 0.00336 -0.00377 -0.04834 -0.02423 0.00914 164 3PZ -0.00013 0.00252 0.02634 0.07957 -0.01598 165 4XX 0.00056 -0.00102 -0.00023 -0.00599 0.00168 166 4YY -0.00086 0.00046 0.01009 0.00336 -0.00115 167 4ZZ 0.00012 -0.00029 0.00085 -0.00283 0.00068 168 4XY 0.00114 -0.00052 -0.00146 -0.00716 0.00216 169 4XZ -0.00032 -0.00003 0.00109 -0.00506 0.00057 170 4YZ 0.00038 -0.00035 -0.00258 -0.00696 0.00168 171 21 C 1S 0.00912 0.00000 -0.12225 0.00000 -0.00001 172 2S -0.01980 0.00000 0.25808 -0.00001 0.00002 173 2PX -0.00441 0.00000 0.06480 -0.00004 0.00003 174 2PY 0.00000 0.01880 0.00003 0.21590 -0.06314 175 2PZ 0.00607 0.00000 0.06779 -0.00004 0.00001 176 3S -0.01502 0.00000 0.24382 -0.00001 0.00002 177 3PX -0.00668 0.00000 0.02132 -0.00001 0.00001 178 3PY 0.00000 0.00189 0.00001 0.05677 -0.01521 179 3PZ -0.00182 0.00000 0.02828 -0.00001 0.00000 180 4XX 0.00069 0.00000 0.00236 0.00000 0.00000 181 4YY -0.00042 0.00000 -0.01362 -0.00001 0.00000 182 4ZZ 0.00029 0.00000 0.00146 0.00000 0.00000 183 4XY 0.00000 -0.00129 0.00000 -0.01287 0.00323 184 4XZ -0.00007 0.00000 -0.00553 0.00000 0.00000 185 4YZ 0.00000 -0.00186 0.00000 -0.01406 0.00448 186 22 H 1S -0.00771 0.00000 0.11585 -0.00001 0.00002 187 2S 0.00021 0.00000 0.03820 0.00000 0.00000 188 23 H 1S -0.00191 0.00000 0.11587 0.00000 0.00000 189 2S 0.00654 0.00000 0.03555 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 1 1 C 1S 0.04252 -0.00808 0.00682 -0.00557 -0.04544 2 2S -0.08562 0.01801 -0.01494 0.01014 0.09133 3 2PX -0.02395 0.00211 0.09662 0.03185 0.00767 4 2PY 0.07739 -0.00184 0.02341 0.08422 0.03419 5 2PZ -0.10180 0.03755 0.00529 0.10166 0.10454 6 3S -0.08412 0.01120 -0.01992 0.02786 0.12228 7 3PX -0.00901 -0.00468 0.04046 0.01506 0.00724 8 3PY 0.02418 -0.00042 0.00273 0.03837 0.00866 9 3PZ -0.03482 0.01450 -0.00660 0.04011 0.04435 10 4XX -0.00235 0.00083 0.00328 0.00497 0.00641 11 4YY -0.00228 0.00097 -0.00078 0.00095 -0.00754 12 4ZZ 0.00761 -0.00105 -0.00188 -0.00213 -0.00294 13 4XY -0.00165 0.00026 0.00069 -0.00075 0.00126 14 4XZ 0.00378 -0.00097 0.00063 -0.00322 -0.00274 15 4YZ -0.00494 0.00010 -0.00096 -0.00328 0.00987 16 2 C 1S -0.10221 0.01242 0.00591 -0.00758 0.06160 17 2S 0.20674 -0.02604 -0.01125 0.01798 -0.12767 18 2PX 0.00354 0.00929 0.04268 0.01428 -0.07387 19 2PY 0.07521 0.01895 0.04313 0.19958 -0.11922 20 2PZ -0.00526 -0.00865 -0.02145 -0.01127 -0.01963 21 3S 0.19341 -0.02642 -0.01498 0.01837 -0.14638 22 3PX 0.00838 0.00957 0.01712 -0.00486 -0.03068 23 3PY 0.03143 0.00913 0.02112 0.08101 -0.04703 24 3PZ -0.00420 -0.00263 -0.00587 -0.01021 -0.00076 25 4XX -0.00818 0.00096 0.00299 -0.00020 0.00863 26 4YY 0.00403 -0.00063 0.00065 0.00238 -0.01114 27 4ZZ -0.00854 0.00205 0.00006 0.00181 0.00992 28 4XY 0.00041 0.00000 -0.00187 -0.00216 0.00005 29 4XZ -0.00002 -0.00128 0.00078 0.00152 0.00499 30 4YZ -0.00151 -0.00002 0.00103 -0.00081 0.00210 31 3 C 1S -0.10221 0.01242 0.00593 -0.00757 -0.06160 32 2S 0.20674 -0.02604 -0.01129 0.01797 0.12767 33 2PX 0.00354 0.00928 0.04265 0.01430 0.07387 34 2PY -0.07521 -0.01895 -0.04311 -0.19957 -0.11924 35 2PZ -0.00522 -0.00862 -0.02147 -0.01115 0.01971 36 3S 0.19341 -0.02641 -0.01502 0.01835 0.14636 37 3PX 0.00839 0.00956 0.01712 -0.00485 0.03067 38 3PY -0.03143 -0.00912 -0.02112 -0.08102 -0.04705 39 3PZ -0.00417 -0.00262 -0.00587 -0.01016 0.00080 40 4XX -0.00818 0.00096 0.00299 -0.00020 -0.00863 41 4YY 0.00404 -0.00063 0.00064 0.00238 0.01114 42 4ZZ -0.00854 0.00206 0.00006 0.00181 -0.00992 43 4XY -0.00041 0.00000 0.00187 0.00216 0.00004 44 4XZ -0.00002 -0.00128 0.00078 0.00152 -0.00499 45 4YZ 0.00150 0.00002 -0.00103 0.00081 0.00208 46 4 C 1S 0.04253 -0.00808 0.00682 -0.00557 0.04544 47 2S -0.08563 0.01802 -0.01494 0.01014 -0.09134 48 2PX -0.02394 0.00210 0.09665 0.03187 -0.00778 49 2PY -0.07745 0.00185 -0.02337 -0.08415 0.03410 50 2PZ -0.10176 0.03755 0.00531 0.10171 -0.10452 51 3S -0.08413 0.01120 -0.01992 0.02787 -0.12229 52 3PX -0.00901 -0.00469 0.04046 0.01506 -0.00728 53 3PY -0.02420 0.00041 -0.00271 -0.03834 0.00862 54 3PZ -0.03481 0.01451 -0.00660 0.04014 -0.04434 55 4XX -0.00235 0.00083 0.00328 0.00497 -0.00641 56 4YY -0.00227 0.00097 -0.00078 0.00096 0.00755 57 4ZZ 0.00760 -0.00105 -0.00189 -0.00214 0.00293 58 4XY 0.00165 -0.00026 -0.00069 0.00075 0.00126 59 4XZ 0.00378 -0.00097 0.00063 -0.00323 0.00273 60 4YZ 0.00495 -0.00010 0.00095 0.00327 0.00987 61 5 H 1S -0.04246 0.01138 0.05536 0.04763 0.06776 62 2S -0.01761 0.01371 0.05147 0.02204 0.03710 63 6 H 1S -0.04640 0.01878 -0.03238 0.04630 0.08456 64 2S -0.02136 0.00974 -0.01511 0.03114 0.05216 65 7 H 1S -0.04247 0.01138 0.05539 0.04762 -0.06777 66 2S -0.01762 0.01370 0.05151 0.02203 -0.03710 67 8 H 1S -0.04641 0.01879 -0.03237 0.04631 -0.08452 68 2S -0.02136 0.00974 -0.01510 0.03115 -0.05213 69 9 C 1S 0.00938 -0.01088 -0.00407 0.00036 0.00588 70 2S -0.02083 0.02183 0.00862 -0.00108 -0.01077 71 2PX -0.02355 -0.04639 -0.05097 0.03424 0.05260 72 2PY 0.04751 0.19528 0.06027 -0.03875 -0.01147 73 2PZ 0.00370 -0.15383 0.06747 -0.01085 0.03789 74 3S -0.00966 0.04435 0.01528 -0.00643 -0.01815 75 3PX -0.00746 -0.00763 -0.02764 0.01432 0.01823 76 3PY 0.01394 0.06104 0.01984 -0.01141 -0.00885 77 3PZ 0.00437 -0.05091 0.03234 -0.00447 0.00578 78 4XX 0.00152 -0.00174 -0.00691 0.00151 0.00273 79 4YY -0.00087 0.00133 -0.00001 0.00014 -0.00110 80 4ZZ 0.00115 0.00280 0.00727 -0.00239 -0.00125 81 4XY 0.00091 0.00669 0.00442 -0.00441 0.00558 82 4XZ -0.00110 -0.00280 0.00205 0.00093 0.00325 83 4YZ 0.00074 0.00165 0.00111 -0.00030 0.00424 84 10 H 1S 0.00745 0.12876 0.00465 -0.00975 -0.03701 85 2S 0.00579 0.07793 0.00771 -0.00248 -0.02723 86 11 C 1S 0.00936 -0.01088 -0.00407 0.00036 -0.00589 87 2S -0.02080 0.02184 0.00862 -0.00108 0.01079 88 2PX -0.02353 -0.04635 -0.05095 0.03423 -0.05261 89 2PY -0.04754 -0.19535 -0.06026 0.03875 -0.01151 90 2PZ 0.00372 -0.15376 0.06749 -0.01084 -0.03787 91 3S -0.00963 0.04435 0.01530 -0.00642 0.01816 92 3PX -0.00746 -0.00762 -0.02763 0.01432 -0.01824 93 3PY -0.01394 -0.06106 -0.01983 0.01142 -0.00886 94 3PZ 0.00437 -0.05089 0.03234 -0.00446 -0.00577 95 4XX 0.00152 -0.00174 -0.00691 0.00150 -0.00273 96 4YY -0.00087 0.00133 -0.00001 0.00014 0.00111 97 4ZZ 0.00115 0.00280 0.00727 -0.00239 0.00125 98 4XY -0.00092 -0.00669 -0.00442 0.00441 0.00558 99 4XZ -0.00110 -0.00280 0.00206 0.00093 -0.00325 100 4YZ -0.00074 -0.00165 -0.00110 0.00030 0.00424 101 12 H 1S 0.00747 0.12877 0.00466 -0.00976 0.03702 102 2S 0.00580 0.07793 0.00772 -0.00248 0.02724 103 13 H 1S 0.11678 0.00022 0.02011 0.11149 0.13179 104 2S 0.05092 0.00380 0.01350 0.06811 0.08344 105 14 H 1S 0.11678 0.00022 0.02014 0.11151 -0.13178 106 2S 0.05092 0.00380 0.01351 0.06812 -0.08343 107 15 C 1S 0.05700 -0.00370 -0.00459 -0.00525 0.06954 108 2S -0.11518 0.00603 0.00983 0.00987 -0.14349 109 2PX 0.08939 -0.01930 -0.02769 -0.11643 0.06286 110 2PY -0.13459 0.00265 -0.00749 -0.12259 0.08213 111 2PZ 0.08855 -0.03279 -0.05978 -0.14402 0.07084 112 3S -0.10504 0.01671 0.01740 0.01928 -0.15379 113 3PX 0.02722 -0.00291 -0.00620 -0.03701 0.02733 114 3PY -0.02906 -0.00142 -0.00402 -0.03504 0.03359 115 3PZ 0.02890 -0.00949 -0.01937 -0.04668 0.03176 116 4XX 0.00703 -0.00040 0.00076 -0.00090 0.00320 117 4YY -0.00386 0.00038 0.00100 0.00204 0.00904 118 4ZZ 0.00295 -0.00007 -0.00049 0.00342 -0.00280 119 4XY -0.00455 0.00015 0.00020 -0.00210 -0.00786 120 4XZ 0.00046 -0.00055 -0.00003 0.00132 -0.00555 121 4YZ -0.00465 0.00026 0.00027 -0.00046 -0.00927 122 16 H 1S -0.06453 0.01841 0.03457 0.12051 -0.13842 123 2S -0.02740 0.01176 0.02240 0.08523 -0.08664 124 17 C 1S 0.05700 -0.00370 -0.00456 -0.00524 -0.06954 125 2S -0.11520 0.00603 0.00978 0.00986 0.14349 126 2PX 0.08937 -0.01930 -0.02768 -0.11643 -0.06288 127 2PY 0.13465 -0.00268 0.00741 0.12247 0.08210 128 2PZ 0.08846 -0.03279 -0.05977 -0.14410 -0.07092 129 3S -0.10505 0.01671 0.01735 0.01925 0.15380 130 3PX 0.02722 -0.00290 -0.00619 -0.03702 -0.02734 131 3PY 0.02908 0.00141 0.00399 0.03500 0.03358 132 3PZ 0.02888 -0.00949 -0.01936 -0.04670 -0.03179 133 4XX 0.00703 -0.00040 0.00076 -0.00090 -0.00320 134 4YY -0.00385 0.00038 0.00101 0.00204 -0.00905 135 4ZZ 0.00294 -0.00007 -0.00049 0.00342 0.00281 136 4XY 0.00455 -0.00015 -0.00020 0.00210 -0.00785 137 4XZ 0.00046 -0.00055 -0.00003 0.00131 0.00556 138 4YZ 0.00466 -0.00026 -0.00027 0.00046 -0.00926 139 18 H 1S -0.06454 0.01841 0.03453 0.12049 0.13844 140 2S -0.02740 0.01176 0.02238 0.08522 0.08666 141 19 O 1S -0.00787 -0.02952 -0.00277 0.01110 0.00414 142 2S 0.01893 0.06741 0.00642 -0.02494 -0.00879 143 2PX 0.00462 0.05357 -0.16046 0.03339 0.06324 144 2PY -0.02735 -0.19858 -0.08018 0.06941 0.01147 145 2PZ 0.00851 -0.05732 0.12568 -0.03153 0.05853 146 3S 0.02410 0.09922 0.00695 -0.04169 -0.02136 147 3PX 0.00459 0.03586 -0.08926 0.01747 0.03350 148 3PY -0.01586 -0.11636 -0.04813 0.04078 0.00387 149 3PZ 0.00533 -0.02718 0.07608 -0.01902 0.02976 150 4XX 0.00143 0.00629 0.00442 -0.00254 0.00039 151 4YY -0.00198 -0.01675 -0.00726 0.00596 0.00109 152 4ZZ 0.00065 0.00841 0.00325 -0.00174 0.00074 153 4XY 0.00204 0.01180 -0.00815 0.00046 0.00280 154 4XZ 0.00007 0.00511 -0.00055 -0.00080 0.00002 155 4YZ 0.00149 0.00144 0.01119 -0.00382 0.00236 156 20 O 1S -0.00787 -0.02952 -0.00277 0.01110 -0.00414 157 2S 0.01893 0.06741 0.00642 -0.02494 0.00880 158 2PX 0.00465 0.05352 -0.16050 0.03342 -0.06330 159 2PY 0.02735 0.19858 0.08018 -0.06940 0.01147 160 2PZ 0.00853 -0.05738 0.12565 -0.03150 -0.05849 161 3S 0.02411 0.09922 0.00696 -0.04169 0.02138 162 3PX 0.00460 0.03583 -0.08929 0.01749 -0.03353 163 3PY 0.01586 0.11636 0.04813 -0.04078 0.00387 164 3PZ 0.00534 -0.02722 0.07606 -0.01900 -0.02974 165 4XX 0.00143 0.00629 0.00441 -0.00254 -0.00040 166 4YY -0.00199 -0.01676 -0.00726 0.00596 -0.00109 167 4ZZ 0.00065 0.00841 0.00325 -0.00174 -0.00074 168 4XY -0.00205 -0.01179 0.00815 -0.00047 0.00280 169 4XZ 0.00007 0.00512 -0.00055 -0.00080 -0.00002 170 4YZ -0.00149 -0.00143 -0.01119 0.00382 0.00235 171 21 C 1S -0.00096 -0.01077 -0.00554 -0.00026 0.00000 172 2S 0.00285 0.02344 0.00837 0.00201 0.00001 173 2PX 0.01561 0.22011 -0.14689 0.00047 -0.00001 174 2PY 0.00002 0.00005 0.00002 -0.00001 -0.07077 175 2PZ 0.00729 0.07972 0.30138 -0.09953 0.00007 176 3S 0.00473 0.04137 0.02727 -0.00855 0.00001 177 3PX 0.00844 0.08451 -0.07300 0.00357 0.00000 178 3PY 0.00001 0.00002 0.00001 0.00000 -0.02803 179 3PZ 0.00408 0.01924 0.11942 -0.04303 0.00003 180 4XX -0.00055 -0.00014 -0.00211 0.00084 0.00000 181 4YY 0.00114 -0.00245 -0.00482 0.00048 0.00000 182 4ZZ -0.00100 -0.00010 0.00614 -0.00098 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00227 184 4XZ -0.00164 -0.01453 -0.00686 0.00449 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S 0.00689 0.10834 -0.09033 0.00871 -0.00001 187 2S 0.00242 0.06408 -0.05002 0.00280 -0.00001 188 23 H 1S 0.00034 0.02997 0.17196 -0.04822 0.00003 189 2S -0.00428 0.02516 0.10560 -0.02523 0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 1 1 C 1S 0.01409 -0.00518 -0.00043 0.00002 0.00885 2 2S -0.03008 0.01145 0.00050 0.00169 -0.01672 3 2PX -0.01783 0.22953 0.07265 -0.12359 0.12736 4 2PY -0.01120 -0.01029 0.01421 0.14010 0.01432 5 2PZ -0.04259 -0.10556 -0.07138 -0.15624 0.07836 6 3S -0.04059 0.01712 0.00839 0.00241 -0.05380 7 3PX 0.00234 0.10349 0.03529 -0.05638 0.06027 8 3PY -0.00919 0.00083 0.01009 0.06574 0.03117 9 3PZ -0.02057 -0.04032 -0.02584 -0.07068 0.02679 10 4XX -0.00244 0.00087 -0.00017 -0.00463 0.00343 11 4YY 0.00211 0.00102 -0.00009 -0.00205 0.00505 12 4ZZ 0.00061 -0.00332 -0.00082 0.00507 -0.00687 13 4XY -0.00150 0.00303 0.00087 -0.00124 0.00780 14 4XZ 0.00134 0.00828 0.00353 -0.00200 -0.00167 15 4YZ -0.00352 -0.00012 -0.00057 -0.00272 0.00142 16 2 C 1S -0.02373 -0.00059 -0.00395 -0.00061 0.02736 17 2S 0.04993 -0.00100 0.00775 0.00102 -0.06302 18 2PX -0.01203 0.10551 0.03927 0.12505 0.10103 19 2PY 0.02918 -0.01634 0.00080 0.03525 0.25435 20 2PZ 0.02250 0.00107 0.04135 0.23683 -0.03106 21 3S 0.05783 0.01168 0.01689 0.01222 -0.09500 22 3PX -0.00312 0.04407 0.01128 0.03645 0.04768 23 3PY 0.00934 -0.01977 -0.00853 0.00712 0.07515 24 3PZ 0.02116 -0.00500 0.01308 0.08431 -0.01003 25 4XX -0.00268 -0.00004 0.00022 -0.00440 -0.00057 26 4YY 0.00332 0.00143 0.00081 0.00259 0.01169 27 4ZZ -0.00431 -0.00111 -0.00158 0.00350 -0.00278 28 4XY 0.00058 -0.00365 -0.00091 -0.00120 -0.00320 29 4XZ 0.00067 0.00388 0.00244 -0.00455 0.00024 30 4YZ -0.00094 0.00052 -0.00121 -0.00457 -0.00082 31 3 C 1S 0.02373 -0.00064 -0.00396 -0.00059 -0.02737 32 2S -0.04992 -0.00089 0.00778 0.00097 0.06302 33 2PX 0.01217 0.10550 0.03927 0.12516 -0.10096 34 2PY 0.02918 0.01630 -0.00080 -0.03525 0.25432 35 2PZ -0.02248 0.00106 0.04134 0.23683 0.03107 36 3S -0.05781 0.01182 0.01693 0.01212 0.09501 37 3PX 0.00317 0.04406 0.01128 0.03649 -0.04765 38 3PY 0.00936 0.01976 0.00853 -0.00711 0.07515 39 3PZ -0.02116 -0.00500 0.01308 0.08430 0.01005 40 4XX 0.00268 -0.00005 0.00021 -0.00440 0.00056 41 4YY -0.00332 0.00144 0.00081 0.00261 -0.01169 42 4ZZ 0.00431 -0.00112 -0.00159 0.00349 0.00279 43 4XY 0.00059 0.00365 0.00091 0.00120 -0.00320 44 4XZ -0.00067 0.00388 0.00244 -0.00454 -0.00024 45 4YZ -0.00093 -0.00052 0.00121 0.00457 -0.00080 46 4 C 1S -0.01410 -0.00514 -0.00042 0.00003 -0.00885 47 2S 0.03009 0.01138 0.00048 0.00168 0.01673 48 2PX 0.01815 0.22947 0.07264 -0.12346 -0.12753 49 2PY -0.01118 0.01035 -0.01421 -0.14024 0.01419 50 2PZ 0.04242 -0.10569 -0.07141 -0.15611 -0.07844 51 3S 0.04061 0.01703 0.00836 0.00238 0.05380 52 3PX -0.00219 0.10348 0.03530 -0.05633 -0.06035 53 3PY -0.00919 -0.00080 -0.01008 -0.06582 0.03111 54 3PZ 0.02051 -0.04038 -0.02585 -0.07063 -0.02684 55 4XX 0.00244 0.00088 -0.00017 -0.00463 -0.00345 56 4YY -0.00212 0.00102 -0.00008 -0.00205 -0.00505 57 4ZZ -0.00061 -0.00332 -0.00082 0.00507 0.00688 58 4XY -0.00150 -0.00302 -0.00087 0.00124 0.00780 59 4XZ -0.00133 0.00828 0.00353 -0.00200 0.00166 60 4YZ -0.00351 0.00013 0.00057 0.00273 0.00143 61 5 H 1S -0.03163 0.09961 0.02813 -0.06373 0.08250 62 2S -0.02290 0.06371 0.00942 -0.04922 0.07449 63 6 H 1S -0.02587 -0.12777 -0.05388 0.01224 -0.02405 64 2S -0.01211 -0.10029 -0.04353 0.00925 -0.01493 65 7 H 1S 0.03176 0.09954 0.02812 -0.06366 -0.08258 66 2S 0.02297 0.06366 0.00941 -0.04915 -0.07455 67 8 H 1S 0.02569 -0.12783 -0.05390 0.01220 0.02407 68 2S 0.01197 -0.10032 -0.04354 0.00922 0.01495 69 9 C 1S 0.04335 0.00845 -0.00359 -0.00432 0.00571 70 2S -0.08674 -0.02287 0.01071 0.00807 -0.00805 71 2PX 0.13352 -0.09441 0.13127 -0.02799 -0.01140 72 2PY -0.07238 -0.02201 0.00097 -0.01146 -0.00268 73 2PZ 0.20091 -0.03041 0.16380 -0.02591 0.02554 74 3S -0.13910 -0.00846 0.01258 0.01684 -0.04800 75 3PX 0.03562 -0.03416 0.04730 -0.00534 -0.00374 76 3PY -0.00526 -0.00616 0.00331 0.00034 0.01917 77 3PZ 0.05308 -0.00395 0.06048 -0.00700 0.01614 78 4XX 0.01110 0.00027 0.00659 -0.00395 -0.00160 79 4YY -0.00181 0.00045 -0.00230 0.00138 0.00149 80 4ZZ -0.00421 0.00122 -0.00650 0.00176 0.00185 81 4XY 0.01347 -0.00069 0.00450 -0.00022 -0.00121 82 4XZ 0.00594 -0.00537 0.00274 -0.00138 0.00025 83 4YZ 0.02186 -0.00208 0.00452 -0.00011 0.00320 84 10 H 1S -0.18979 0.01004 -0.08951 0.01445 -0.01389 85 2S -0.14823 0.01116 -0.07277 0.00773 -0.00334 86 11 C 1S -0.04334 0.00850 -0.00357 -0.00431 -0.00571 87 2S 0.08672 -0.02297 0.01068 0.00806 0.00807 88 2PX -0.13359 -0.09425 0.13135 -0.02800 0.01136 89 2PY -0.07246 0.02206 -0.00085 0.01145 -0.00261 90 2PZ -0.20082 -0.03018 0.16388 -0.02587 -0.02551 91 3S 0.13910 -0.00863 0.01252 0.01682 0.04803 92 3PX -0.03565 -0.03412 0.04732 -0.00534 0.00371 93 3PY -0.00528 0.00616 -0.00328 -0.00034 0.01918 94 3PZ -0.05304 -0.00388 0.06050 -0.00698 -0.01613 95 4XX -0.01110 0.00029 0.00659 -0.00395 0.00159 96 4YY 0.00183 0.00045 -0.00231 0.00138 -0.00149 97 4ZZ 0.00419 0.00121 -0.00650 0.00176 -0.00185 98 4XY 0.01347 0.00068 -0.00451 0.00022 -0.00121 99 4XZ -0.00596 -0.00537 0.00274 -0.00138 -0.00025 100 4YZ 0.02186 0.00205 -0.00453 0.00011 0.00320 101 12 H 1S 0.18976 0.00981 -0.08960 0.01443 0.01386 102 2S 0.14821 0.01098 -0.07283 0.00772 0.00331 103 13 H 1S -0.03817 -0.00202 0.00460 0.02009 -0.13986 104 2S -0.02415 0.00275 0.00597 0.01919 -0.14215 105 14 H 1S 0.03817 -0.00210 0.00457 0.02001 0.13989 106 2S 0.02416 0.00269 0.00594 0.01911 0.14218 107 15 C 1S -0.01120 0.00123 -0.00258 0.00504 -0.00673 108 2S 0.02096 -0.00225 0.00789 -0.01054 0.01763 109 2PX -0.01418 0.00930 -0.03107 -0.15437 0.12092 110 2PY -0.01096 0.05727 0.03602 0.19638 0.01505 111 2PZ -0.03531 -0.05810 -0.01672 -0.07691 0.16402 112 3S 0.03568 -0.00526 -0.00336 -0.01433 0.02552 113 3PX 0.00017 0.00837 -0.01602 -0.06153 0.01627 114 3PY 0.00468 0.01739 0.01228 0.07220 0.03697 115 3PZ -0.01228 -0.02818 -0.00603 -0.02511 0.03665 116 4XX 0.00010 0.00217 -0.00089 -0.00438 0.00156 117 4YY -0.00214 0.00038 0.00117 0.00309 -0.00777 118 4ZZ -0.00008 -0.00265 0.00011 0.00260 0.00084 119 4XY 0.00198 0.00173 0.00026 0.00082 -0.00670 120 4XZ 0.00022 -0.00064 0.00069 -0.00131 0.00156 121 4YZ 0.00367 0.00011 0.00047 0.00074 -0.01097 122 16 H 1S 0.03401 0.00329 0.00877 0.01612 -0.11249 123 2S 0.02851 0.00142 0.00536 0.01596 -0.10978 124 17 C 1S 0.01120 0.00120 -0.00259 0.00504 0.00674 125 2S -0.02096 -0.00219 0.00791 -0.01054 -0.01765 126 2PX 0.01416 0.00925 -0.03108 -0.15425 -0.12102 127 2PY -0.01102 -0.05727 -0.03602 -0.19647 0.01477 128 2PZ 0.03524 -0.05815 -0.01672 -0.07665 -0.16411 129 3S -0.03569 -0.00516 -0.00332 -0.01435 -0.02554 130 3PX -0.00018 0.00836 -0.01602 -0.06151 -0.01631 131 3PY 0.00466 -0.01740 -0.01229 -0.07225 0.03688 132 3PZ 0.01224 -0.02820 -0.00603 -0.02504 -0.03670 133 4XX -0.00010 0.00217 -0.00089 -0.00437 -0.00157 134 4YY 0.00215 0.00037 0.00116 0.00309 0.00776 135 4ZZ 0.00007 -0.00265 0.00011 0.00260 -0.00082 136 4XY 0.00198 -0.00173 -0.00027 -0.00082 -0.00671 137 4XZ -0.00022 -0.00064 0.00069 -0.00131 -0.00156 138 4YZ 0.00367 -0.00012 -0.00047 -0.00073 -0.01097 139 18 H 1S -0.03400 0.00339 0.00880 0.01602 0.11250 140 2S -0.02851 0.00150 0.00539 0.01586 0.10979 141 19 O 1S 0.01679 -0.01265 0.02332 -0.00419 -0.00047 142 2S -0.03654 0.02828 -0.05159 0.00895 0.00287 143 2PX 0.20199 0.12849 -0.15393 0.02088 0.04588 144 2PY 0.02971 -0.00069 -0.02254 -0.01387 0.02101 145 2PZ 0.12172 0.05235 -0.18969 0.04674 -0.05290 146 3S -0.08737 0.04943 -0.10464 0.01778 -0.00118 147 3PX 0.10904 0.07158 -0.08070 0.01161 0.03277 148 3PY 0.00789 -0.00891 -0.00853 -0.00959 0.01276 149 3PZ 0.05878 0.02963 -0.10570 0.03041 -0.03684 150 4XX -0.00009 -0.00066 0.00830 -0.00066 -0.00101 151 4YY 0.00227 -0.00028 -0.00209 -0.00071 0.00156 152 4ZZ 0.00538 -0.00301 0.00039 -0.00005 0.00122 153 4XY 0.00859 0.00643 -0.00493 0.00083 0.00145 154 4XZ 0.00199 -0.00353 0.00344 -0.00036 0.00144 155 4YZ 0.00511 0.00043 -0.00949 0.00241 -0.00199 156 20 O 1S -0.01680 -0.01263 0.02333 -0.00419 0.00046 157 2S 0.03655 0.02823 -0.05160 0.00895 -0.00285 158 2PX -0.20189 0.12872 -0.15384 0.02093 -0.04589 159 2PY 0.02961 0.00072 0.02243 0.01388 0.02107 160 2PZ -0.12176 0.05252 -0.18963 0.04669 0.05296 161 3S 0.08738 0.04932 -0.10468 0.01778 0.00124 162 3PX -0.10898 0.07170 -0.08065 0.01164 -0.03278 163 3PY 0.00785 0.00894 0.00847 0.00960 0.01280 164 3PZ -0.05880 0.02971 -0.10568 0.03038 0.03688 165 4XX 0.00009 -0.00066 0.00830 -0.00066 0.00101 166 4YY -0.00226 -0.00028 -0.00208 -0.00071 -0.00156 167 4ZZ -0.00539 -0.00300 0.00038 -0.00005 -0.00122 168 4XY 0.00858 -0.00644 0.00493 -0.00083 0.00145 169 4XZ -0.00200 -0.00353 0.00343 -0.00036 -0.00144 170 4YZ 0.00511 -0.00044 0.00949 -0.00241 -0.00199 171 21 C 1S 0.00001 0.01984 -0.02042 -0.00014 0.00000 172 2S -0.00002 -0.04354 0.04012 0.00102 0.00000 173 2PX 0.00012 0.00904 0.29898 -0.03916 0.00001 174 2PY -0.19149 0.00008 0.00010 0.00000 -0.00993 175 2PZ -0.00011 -0.19827 0.06948 0.01120 0.00003 176 3S -0.00002 -0.05140 0.05410 0.00650 0.00000 177 3PX 0.00004 -0.00561 0.10990 -0.00776 0.00001 178 3PY -0.08924 0.00004 0.00004 0.00000 0.00178 179 3PZ -0.00005 -0.08656 0.01967 0.01501 0.00002 180 4XX 0.00000 -0.00314 0.02270 -0.00375 0.00000 181 4YY 0.00001 0.01635 -0.02992 0.00468 0.00000 182 4ZZ -0.00001 -0.01229 0.00793 -0.00148 0.00000 183 4XY 0.00391 -0.00001 0.00001 0.00000 -0.00212 184 4XZ 0.00000 0.00183 -0.00456 -0.00025 0.00000 185 4YZ 0.00850 -0.00001 0.00000 0.00000 0.00432 186 22 H 1S 0.00006 -0.00143 0.19586 -0.02669 0.00000 187 2S 0.00005 0.00860 0.14792 -0.02504 0.00000 188 23 H 1S -0.00009 -0.12919 0.03838 0.00245 0.00000 189 2S -0.00005 -0.07771 0.03203 -0.01651 -0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.38964 -0.38415 -0.37328 -0.35525 -0.34882 1 1 C 1S -0.00306 0.02068 0.00248 -0.00130 0.00272 2 2S 0.00756 -0.04515 0.00036 0.00386 -0.00792 3 2PX -0.08122 0.04518 -0.15598 0.08166 -0.08062 4 2PY -0.07403 0.21895 0.01045 -0.00259 -0.04211 5 2PZ -0.00727 0.16422 0.09242 -0.04277 0.06564 6 3S 0.00374 -0.08485 -0.04622 -0.00035 0.00102 7 3PX -0.03275 0.01862 -0.06144 0.02251 -0.03262 8 3PY -0.03473 0.09035 0.04180 -0.01348 -0.01866 9 3PZ -0.01612 0.08311 0.06033 -0.02689 0.02498 10 4XX -0.00435 0.01048 -0.00122 0.00088 -0.00329 11 4YY 0.00171 -0.00682 0.00236 -0.00078 0.00059 12 4ZZ 0.00110 0.00220 0.00011 -0.00014 0.00285 13 4XY -0.00073 0.00053 -0.01121 0.00586 -0.00004 14 4XZ -0.00447 -0.00227 -0.00668 0.00433 -0.00978 15 4YZ 0.00023 0.00023 0.00379 -0.00186 0.00002 16 2 C 1S 0.00338 0.00256 0.00623 -0.00443 0.00777 17 2S -0.00580 -0.00655 -0.01853 0.01276 -0.01953 18 2PX 0.00252 -0.01301 -0.05238 0.01327 0.09598 19 2PY -0.01297 0.05037 0.13674 -0.05875 0.02132 20 2PZ -0.01547 -0.03913 0.03074 -0.01261 -0.06735 21 3S -0.01603 -0.01082 0.01222 -0.01657 -0.01460 22 3PX 0.00159 0.01051 -0.05379 0.02958 0.05667 23 3PY -0.00482 0.00967 0.01682 -0.00961 0.00984 24 3PZ -0.00693 0.01470 0.01453 -0.00025 -0.04227 25 4XX 0.00094 -0.00035 -0.00514 0.00165 -0.00137 26 4YY -0.00197 0.00347 0.00662 -0.00265 0.00411 27 4ZZ 0.00151 -0.00077 -0.00026 -0.00010 0.00218 28 4XY -0.00435 0.00588 0.00128 -0.00025 -0.00135 29 4XZ -0.00133 -0.00138 -0.00402 0.00235 -0.00624 30 4YZ -0.00223 0.01022 -0.00123 0.00048 0.00250 31 3 C 1S 0.00339 0.00256 -0.00622 0.00443 0.00778 32 2S -0.00583 -0.00656 0.01853 -0.01277 -0.01954 33 2PX 0.00253 -0.01299 0.05234 -0.01321 0.09598 34 2PY 0.01286 -0.05041 0.13676 -0.05874 -0.02135 35 2PZ -0.01546 -0.03911 -0.03086 0.01262 -0.06731 36 3S -0.01607 -0.01081 -0.01225 0.01656 -0.01468 37 3PX 0.00158 0.01052 0.05379 -0.02955 0.05668 38 3PY 0.00480 -0.00965 0.01682 -0.00963 -0.00988 39 3PZ -0.00693 0.01470 -0.01456 0.00025 -0.04225 40 4XX 0.00094 -0.00035 0.00515 -0.00165 -0.00137 41 4YY -0.00196 0.00346 -0.00663 0.00265 0.00410 42 4ZZ 0.00151 -0.00076 0.00026 0.00010 0.00218 43 4XY 0.00435 -0.00588 0.00128 -0.00025 0.00135 44 4XZ -0.00133 -0.00137 0.00401 -0.00235 -0.00624 45 4YZ 0.00223 -0.01022 -0.00122 0.00048 -0.00250 46 4 C 1S -0.00306 0.02068 -0.00249 0.00130 0.00272 47 2S 0.00757 -0.04515 -0.00035 -0.00387 -0.00793 48 2PX -0.08126 0.04526 0.15595 -0.08171 -0.08064 49 2PY 0.07398 -0.21885 0.01046 -0.00253 0.04211 50 2PZ -0.00726 0.16435 -0.09246 0.04280 0.06561 51 3S 0.00374 -0.08487 0.04622 0.00034 0.00102 52 3PX -0.03277 0.01866 0.06139 -0.02253 -0.03265 53 3PY 0.03467 -0.09030 0.04179 -0.01344 0.01867 54 3PZ -0.01612 0.08317 -0.06037 0.02690 0.02492 55 4XX -0.00435 0.01048 0.00123 -0.00089 -0.00330 56 4YY 0.00171 -0.00682 -0.00236 0.00079 0.00059 57 4ZZ 0.00110 0.00220 -0.00012 0.00015 0.00286 58 4XY 0.00072 -0.00052 -0.01121 0.00586 0.00003 59 4XZ -0.00447 -0.00227 0.00668 -0.00434 -0.00978 60 4YZ -0.00024 -0.00022 0.00379 -0.00186 -0.00002 61 5 H 1S -0.06092 0.08550 -0.08472 0.04663 -0.05425 62 2S -0.04167 0.08607 -0.09765 0.06872 -0.05670 63 6 H 1S 0.02000 0.07972 0.11099 -0.05667 0.05822 64 2S 0.02528 0.07534 0.09568 -0.05379 0.06181 65 7 H 1S -0.06092 0.08548 0.08473 -0.04668 -0.05427 66 2S -0.04169 0.08605 0.09768 -0.06876 -0.05667 67 8 H 1S 0.02003 0.07975 -0.11098 0.05669 0.05821 68 2S 0.02531 0.07537 -0.09568 0.05381 0.06182 69 9 C 1S -0.01690 -0.00694 0.01729 0.03094 0.00026 70 2S 0.03770 0.01691 -0.03519 -0.07034 -0.00350 71 2PX -0.11955 -0.02820 0.05550 -0.07435 -0.12387 72 2PY -0.23104 -0.11837 -0.00840 0.00358 0.18251 73 2PZ 0.09965 0.03295 -0.08249 -0.04465 0.12767 74 3S 0.05890 0.02342 -0.07143 -0.10609 -0.00156 75 3PX -0.05942 -0.01764 0.05555 0.00856 -0.08671 76 3PY -0.05968 -0.02883 0.01930 0.05218 0.05863 77 3PZ 0.04603 0.00578 -0.03758 0.01252 0.08088 78 4XX -0.01016 -0.00359 0.00611 -0.00543 -0.00039 79 4YY 0.00909 0.00439 0.00396 0.01151 -0.00544 80 4ZZ -0.00693 -0.00474 -0.00789 -0.00274 0.00897 81 4XY 0.00674 0.00170 0.00605 0.00329 0.00188 82 4XZ -0.00732 -0.00269 -0.00251 -0.00900 0.00648 83 4YZ 0.00406 0.00262 -0.00412 0.00351 -0.00620 84 10 H 1S -0.10330 -0.05199 0.00693 -0.00527 0.04078 85 2S -0.09580 -0.05557 0.01354 0.00960 0.05589 86 11 C 1S -0.01689 -0.00695 -0.01730 -0.03094 0.00028 87 2S 0.03767 0.01691 0.03519 0.07034 -0.00353 88 2PX -0.11956 -0.02822 -0.05554 0.07429 -0.12387 89 2PY 0.23106 0.11838 -0.00831 0.00352 -0.18250 90 2PZ 0.09954 0.03293 0.08253 0.04471 0.12774 91 3S 0.05884 0.02343 0.07145 0.10610 -0.00161 92 3PX -0.05940 -0.01765 -0.05558 -0.00862 -0.08670 93 3PY 0.05967 0.02883 0.01932 0.05215 -0.05866 94 3PZ 0.04600 0.00578 0.03759 -0.01250 0.08093 95 4XX -0.01016 -0.00359 -0.00612 0.00543 -0.00040 96 4YY 0.00909 0.00439 -0.00395 -0.01150 -0.00543 97 4ZZ -0.00693 -0.00473 0.00789 0.00274 0.00897 98 4XY -0.00675 -0.00170 0.00604 0.00330 -0.00188 99 4XZ -0.00731 -0.00269 0.00251 0.00900 0.00648 100 4YZ -0.00407 -0.00262 -0.00412 0.00352 0.00620 101 12 H 1S -0.10331 -0.05199 -0.00696 0.00529 0.04078 102 2S -0.09581 -0.05557 -0.01357 -0.00957 0.05590 103 13 H 1S -0.01385 0.03208 -0.07865 0.03238 0.02010 104 2S -0.01010 0.03590 -0.08718 0.02910 0.02222 105 14 H 1S -0.01391 0.03208 0.07862 -0.03237 0.02011 106 2S -0.01016 0.03590 0.08716 -0.02910 0.02222 107 15 C 1S 0.00999 -0.01763 -0.01083 0.00563 0.00511 108 2S -0.02444 0.04015 0.02194 -0.00836 -0.01106 109 2PX -0.02179 0.07884 0.05001 -0.02593 0.06475 110 2PY -0.11442 0.19125 0.00065 0.00046 0.08213 111 2PZ -0.06213 0.09326 0.01745 -0.01616 -0.08548 112 3S -0.01837 0.06647 0.07766 -0.05454 -0.01054 113 3PX -0.00347 0.03124 0.03148 -0.02534 0.03997 114 3PY -0.03865 0.05037 0.01266 -0.00307 0.03212 115 3PZ -0.02362 0.02972 0.01973 -0.01901 -0.04541 116 4XX 0.00311 -0.00315 0.00321 -0.00086 0.00326 117 4YY -0.00326 0.00571 -0.00484 0.00224 0.00106 118 4ZZ 0.00360 -0.00915 -0.00062 0.00079 -0.00378 119 4XY 0.00094 -0.00115 -0.00197 0.00123 0.00182 120 4XZ 0.00264 -0.00609 0.00205 -0.00113 -0.00290 121 4YZ 0.00077 -0.00279 0.00017 0.00078 -0.00156 122 16 H 1S 0.06120 -0.11466 -0.01198 0.01065 -0.01680 123 2S 0.05786 -0.11957 -0.00970 0.00874 -0.01665 124 17 C 1S 0.00999 -0.01763 0.01083 -0.00563 0.00511 125 2S -0.02443 0.04015 -0.02196 0.00836 -0.01107 126 2PX -0.02173 0.07885 -0.05001 0.02595 0.06478 127 2PY 0.11437 -0.19118 0.00074 0.00045 -0.08218 128 2PZ -0.06214 0.09340 -0.01747 0.01612 -0.08541 129 3S -0.01835 0.06649 -0.07766 0.05454 -0.01060 130 3PX -0.00345 0.03125 -0.03147 0.02536 0.03997 131 3PY 0.03862 -0.05035 0.01269 -0.00306 -0.03215 132 3PZ -0.02363 0.02977 -0.01974 0.01899 -0.04540 133 4XX 0.00311 -0.00315 -0.00321 0.00086 0.00326 134 4YY -0.00326 0.00571 0.00484 -0.00224 0.00106 135 4ZZ 0.00360 -0.00916 0.00062 -0.00079 -0.00378 136 4XY -0.00093 0.00115 -0.00197 0.00123 -0.00182 137 4XZ 0.00265 -0.00609 -0.00204 0.00113 -0.00290 138 4YZ -0.00076 0.00278 0.00017 0.00078 0.00156 139 18 H 1S 0.06114 -0.11466 0.01201 -0.01065 -0.01682 140 2S 0.05781 -0.11958 0.00974 -0.00874 -0.01668 141 19 O 1S -0.03751 -0.01426 0.01760 0.03612 0.01840 142 2S 0.07463 0.02609 -0.03963 -0.07271 -0.03593 143 2PX 0.04367 0.02397 -0.17542 -0.06762 -0.13865 144 2PY -0.20890 -0.08344 0.09715 0.41167 0.10590 145 2PZ 0.11689 0.03183 0.20953 -0.03332 0.09789 146 3S 0.17861 0.07437 -0.06342 -0.13345 -0.08448 147 3PX 0.02999 0.01452 -0.12787 -0.04969 -0.09599 148 3PY -0.12844 -0.05038 0.06187 0.27481 0.06910 149 3PZ 0.07703 0.02166 0.13953 -0.02382 0.06029 150 4XX 0.00403 0.00041 0.00514 -0.00060 0.01004 151 4YY -0.01542 -0.00641 0.00348 0.02028 0.00697 152 4ZZ -0.00532 -0.00242 -0.00345 -0.00181 -0.00747 153 4XY 0.00011 -0.00003 -0.00861 -0.00813 -0.00210 154 4XZ -0.00067 -0.00041 -0.00243 0.00199 -0.00135 155 4YZ 0.00249 -0.00081 0.00771 -0.00315 0.00640 156 20 O 1S -0.03750 -0.01426 -0.01761 -0.03611 0.01842 157 2S 0.07461 0.02610 0.03967 0.07269 -0.03597 158 2PX 0.04354 0.02397 0.17543 0.06741 -0.13857 159 2PY 0.20889 0.08350 0.09723 0.41164 -0.10617 160 2PZ 0.11692 0.03179 -0.20953 0.03326 0.09781 161 3S 0.17857 0.07438 0.06349 0.13340 -0.08456 162 3PX 0.02991 0.01452 0.12788 0.04955 -0.09594 163 3PY 0.12843 0.05042 0.06193 0.27479 -0.06929 164 3PZ 0.07705 0.02163 -0.13952 0.02378 0.06023 165 4XX 0.00403 0.00041 -0.00513 0.00061 0.01004 166 4YY -0.01542 -0.00641 -0.00349 -0.02028 0.00698 167 4ZZ -0.00532 -0.00242 0.00345 0.00181 -0.00747 168 4XY -0.00010 0.00003 -0.00861 -0.00813 0.00211 169 4XZ -0.00067 -0.00041 0.00243 -0.00199 -0.00134 170 4YZ -0.00249 0.00081 0.00771 -0.00315 -0.00640 171 21 C 1S 0.03129 0.01594 0.00001 -0.00001 -0.02086 172 2S -0.07640 -0.03967 -0.00002 0.00002 0.05253 173 2PX 0.15445 0.07162 0.00005 0.00004 0.06520 174 2PY 0.00005 0.00000 -0.06919 -0.17971 0.00004 175 2PZ 0.01808 -0.00012 0.00000 -0.00002 -0.17944 176 3S -0.08253 -0.04565 -0.00002 0.00002 0.06787 177 3PX 0.06700 0.03036 0.00002 0.00000 0.00660 178 3PY 0.00002 0.00000 -0.02101 -0.00550 0.00000 179 3PZ 0.02678 -0.00024 0.00000 -0.00001 -0.04819 180 4XX 0.00403 0.00156 0.00000 0.00000 0.01842 181 4YY 0.01126 0.00389 0.00001 0.00001 -0.00293 182 4ZZ -0.01304 -0.00461 0.00000 -0.00001 -0.01774 183 4XY -0.00001 0.00000 0.01652 0.01811 0.00000 184 4XZ -0.00785 -0.00305 0.00000 0.00000 0.00392 185 4YZ 0.00000 0.00000 -0.00761 0.01714 -0.00001 186 22 H 1S 0.05863 0.02634 0.00001 0.00003 0.10328 187 2S 0.06676 0.02974 0.00002 0.00002 0.09892 188 23 H 1S -0.05619 -0.02392 -0.00002 -0.00003 -0.12006 189 2S -0.05455 -0.01113 -0.00002 -0.00004 -0.15195 36 37 38 39 40 O O O O O Eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 1 1 C 1S -0.00999 -0.00302 -0.00649 0.00204 -0.00751 2 2S 0.02397 0.00984 0.01911 -0.00732 0.00932 3 2PX 0.14182 -0.16968 -0.00760 0.05502 -0.07888 4 2PY 0.01363 0.01043 -0.27371 -0.09269 -0.01319 5 2PZ -0.17312 -0.18139 0.03441 0.01725 0.03514 6 3S 0.05247 0.02787 0.00793 -0.01555 0.09905 7 3PX 0.07493 -0.08642 -0.00323 0.01733 -0.04012 8 3PY 0.01211 -0.00214 -0.13289 -0.06111 -0.01254 9 3PZ -0.06064 -0.11419 0.03284 -0.01012 0.01887 10 4XX -0.00131 -0.00940 -0.00760 0.00246 -0.00619 11 4YY -0.00038 0.00082 0.01218 0.00278 -0.00399 12 4ZZ -0.00065 0.00560 -0.00678 -0.00717 0.00914 13 4XY 0.00982 -0.01125 -0.00069 -0.00033 -0.00312 14 4XZ 0.00982 -0.00252 -0.00308 0.00570 -0.01276 15 4YZ -0.01005 -0.01132 -0.00383 -0.00204 0.00326 16 2 C 1S -0.01043 0.00118 0.00072 0.01248 -0.01316 17 2S 0.02696 0.00314 -0.00764 -0.02322 0.02809 18 2PX 0.08856 0.10026 0.06198 -0.12501 0.25645 19 2PY -0.05350 -0.02348 0.18179 0.07743 -0.08085 20 2PZ 0.10172 0.23183 -0.05577 0.04042 -0.15993 21 3S 0.02199 -0.05078 0.02048 -0.06290 0.04141 22 3PX 0.04266 0.04287 0.02755 -0.07269 0.19396 23 3PY -0.01133 0.02973 0.04898 0.05953 -0.02276 24 3PZ 0.03862 0.09630 -0.02300 0.03566 -0.14702 25 4XX -0.00064 -0.00141 -0.00777 0.01107 -0.00723 26 4YY -0.00225 -0.00269 0.02072 0.00379 -0.00184 27 4ZZ 0.00156 0.00580 -0.00930 -0.01077 0.00812 28 4XY -0.00277 -0.00456 0.00176 0.00378 -0.00204 29 4XZ 0.00614 -0.00381 -0.00470 -0.00194 -0.00293 30 4YZ -0.00326 -0.00689 -0.00269 -0.00448 0.00138 31 3 C 1S 0.01043 -0.00118 0.00072 0.01248 0.01316 32 2S -0.02695 -0.00313 -0.00765 -0.02321 -0.02810 33 2PX -0.08859 -0.10029 0.06194 -0.12502 -0.25641 34 2PY -0.05359 -0.02349 -0.18185 -0.07742 -0.08079 35 2PZ -0.10163 -0.23178 -0.05584 0.04046 0.15999 36 3S -0.02196 0.05076 0.02051 -0.06287 -0.04141 37 3PX -0.04267 -0.04289 0.02753 -0.07269 -0.19394 38 3PY -0.01136 0.02970 -0.04897 -0.05951 -0.02267 39 3PZ -0.03857 -0.09631 -0.02305 0.03571 0.14702 40 4XX 0.00064 0.00142 -0.00777 0.01107 0.00723 41 4YY 0.00225 0.00266 0.02073 0.00380 0.00184 42 4ZZ -0.00156 -0.00578 -0.00930 -0.01078 -0.00813 43 4XY -0.00278 -0.00455 -0.00177 -0.00378 -0.00203 44 4XZ -0.00614 0.00381 -0.00469 -0.00194 0.00293 45 4YZ -0.00326 -0.00689 0.00266 0.00446 0.00137 46 4 C 1S 0.00999 0.00303 -0.00649 0.00204 0.00752 47 2S -0.02395 -0.00986 0.01910 -0.00731 -0.00934 48 2PX -0.14178 0.16965 -0.00748 0.05505 0.07890 49 2PY 0.01376 0.01033 0.27373 0.09272 -0.01323 50 2PZ 0.17309 0.18135 0.03438 0.01720 -0.03511 51 3S -0.05248 -0.02788 0.00791 -0.01556 -0.09910 52 3PX -0.07493 0.08642 -0.00316 0.01734 0.04013 53 3PY 0.01215 -0.00218 0.13290 0.06110 -0.01256 54 3PZ 0.06065 0.11415 0.03285 -0.01013 -0.01886 55 4XX 0.00129 0.00941 -0.00760 0.00247 0.00620 56 4YY 0.00038 -0.00085 0.01219 0.00278 0.00399 57 4ZZ 0.00066 -0.00558 -0.00679 -0.00717 -0.00915 58 4XY 0.00981 -0.01124 0.00066 0.00033 -0.00312 59 4XZ -0.00982 0.00252 -0.00308 0.00570 0.01276 60 4YZ -0.01005 -0.01133 0.00381 0.00204 0.00325 61 5 H 1S 0.06152 -0.13916 -0.06459 0.01830 -0.06720 62 2S 0.01786 -0.12494 -0.06747 0.04699 -0.11830 63 6 H 1S -0.14062 -0.00337 -0.03759 -0.04874 0.08658 64 2S -0.14963 0.00230 -0.04291 -0.04230 0.10183 65 7 H 1S -0.06154 0.13917 -0.06443 0.01835 0.06723 66 2S -0.01787 0.12494 -0.06732 0.04703 0.11835 67 8 H 1S 0.14058 0.00347 -0.03764 -0.04876 -0.08656 68 2S 0.14957 -0.00218 -0.04298 -0.04235 -0.10178 69 9 C 1S 0.00393 -0.00531 0.00346 -0.01310 0.00046 70 2S -0.01436 0.00843 -0.00540 0.03297 -0.00360 71 2PX 0.06831 -0.04153 0.04074 -0.03641 -0.07536 72 2PY -0.02136 0.01544 -0.07047 0.02277 -0.01351 73 2PZ -0.03287 0.00484 -0.01753 -0.00900 0.10142 74 3S 0.03893 0.03293 -0.01008 0.03756 -0.00175 75 3PX 0.06159 -0.01582 0.02909 -0.01485 -0.08056 76 3PY -0.04200 0.00392 -0.02061 0.01829 0.01805 77 3PZ -0.00486 0.02487 -0.01761 0.00808 0.07063 78 4XX 0.01180 -0.00671 0.00323 -0.01368 0.00967 79 4YY -0.00250 0.00149 0.00236 0.00225 -0.00210 80 4ZZ -0.00724 0.00410 -0.00537 0.00947 -0.00515 81 4XY 0.00318 -0.00175 -0.00108 -0.00084 -0.00516 82 4XZ -0.00161 -0.00018 -0.00258 0.00409 -0.00505 83 4YZ -0.00352 0.00072 0.00251 -0.00145 0.00741 84 10 H 1S -0.01309 0.01729 -0.03246 0.04365 -0.06509 85 2S -0.00243 0.01916 -0.03077 0.03396 -0.07001 86 11 C 1S -0.00394 0.00531 0.00346 -0.01309 -0.00047 87 2S 0.01437 -0.00844 -0.00539 0.03296 0.00361 88 2PX -0.06828 0.04146 0.04076 -0.03639 0.07527 89 2PY -0.02128 0.01535 0.07048 -0.02277 -0.01353 90 2PZ 0.03286 -0.00481 -0.01757 -0.00897 -0.10134 91 3S -0.03892 -0.03292 -0.01009 0.03757 0.00179 92 3PX -0.06156 0.01577 0.02909 -0.01482 0.08050 93 3PY -0.04199 0.00389 0.02062 -0.01828 0.01802 94 3PZ 0.00486 -0.02484 -0.01764 0.00811 -0.07059 95 4XX -0.01180 0.00671 0.00324 -0.01368 -0.00967 96 4YY 0.00250 -0.00149 0.00236 0.00225 0.00211 97 4ZZ 0.00724 -0.00410 -0.00537 0.00947 0.00514 98 4XY 0.00318 -0.00175 0.00108 0.00084 -0.00517 99 4XZ 0.00161 0.00018 -0.00258 0.00409 0.00505 100 4YZ -0.00352 0.00072 -0.00252 0.00145 0.00741 101 12 H 1S 0.01307 -0.01726 -0.03247 0.04363 0.06506 102 2S 0.00240 -0.01913 -0.03078 0.03395 0.06997 103 13 H 1S 0.02692 0.02555 0.15226 0.03721 0.02189 104 2S 0.04164 0.03565 0.16880 0.04308 0.05194 105 14 H 1S -0.02691 -0.02568 0.15223 0.03721 -0.02188 106 2S -0.04162 -0.03579 0.16877 0.04307 -0.05194 107 15 C 1S 0.00476 -0.00272 -0.00196 -0.01120 -0.00590 108 2S -0.00545 0.01587 0.00791 0.02347 0.01966 109 2PX 0.04984 0.14859 0.00092 -0.19346 -0.11971 110 2PY -0.00445 -0.01670 0.21058 0.00895 -0.02872 111 2PZ 0.05527 0.12129 -0.02502 0.20517 0.15116 112 3S -0.04960 -0.07024 -0.00326 0.05551 -0.04890 113 3PX 0.00353 0.02664 -0.00317 -0.12751 -0.12087 114 3PY -0.02034 -0.04058 0.07789 -0.00524 -0.07357 115 3PZ 0.00508 0.00322 -0.02234 0.13574 0.09145 116 4XX -0.00023 0.00152 -0.00351 -0.00665 -0.01019 117 4YY 0.00207 0.00039 0.00856 0.00363 0.00344 118 4ZZ -0.00242 -0.00731 -0.00764 0.00066 0.00537 119 4XY -0.00501 -0.01190 -0.00293 -0.00790 0.00667 120 4XZ -0.00311 -0.00450 -0.00649 -0.00104 -0.00072 121 4YZ -0.00530 -0.00993 -0.00312 0.00356 -0.01174 122 16 H 1S -0.05625 -0.12071 -0.06933 -0.02892 -0.02584 123 2S -0.06638 -0.15111 -0.08117 -0.03232 -0.05062 124 17 C 1S -0.00476 0.00273 -0.00196 -0.01120 0.00590 125 2S 0.00545 -0.01589 0.00791 0.02347 -0.01966 126 2PX -0.04988 -0.14854 0.00083 -0.19349 0.11966 127 2PY -0.00450 -0.01663 -0.21061 -0.00883 -0.02881 128 2PZ -0.05524 -0.12134 -0.02495 0.20514 -0.15110 129 3S 0.04960 0.07022 -0.00321 0.05552 0.04889 130 3PX -0.00355 -0.02660 -0.00319 -0.12753 0.12083 131 3PY -0.02035 -0.04053 -0.07794 0.00531 -0.07362 132 3PZ -0.00505 -0.00322 -0.02229 0.13572 -0.09137 133 4XX 0.00022 -0.00152 -0.00351 -0.00665 0.01019 134 4YY -0.00208 -0.00042 0.00856 0.00362 -0.00346 135 4ZZ 0.00243 0.00733 -0.00764 0.00067 -0.00536 136 4XY -0.00501 -0.01190 0.00291 0.00789 0.00668 137 4XZ 0.00311 0.00451 -0.00649 -0.00105 0.00071 138 4YZ -0.00530 -0.00993 0.00310 -0.00356 -0.01174 139 18 H 1S 0.05625 0.12077 -0.06925 -0.02889 0.02584 140 2S 0.06638 0.15118 -0.08107 -0.03229 0.05062 141 19 O 1S -0.00440 0.00153 -0.00621 0.00387 0.00233 142 2S 0.00432 -0.00463 0.01233 -0.00699 -0.00184 143 2PX -0.17412 0.06317 0.06118 -0.10717 -0.07177 144 2PY -0.09845 0.05455 -0.03243 0.00043 -0.00158 145 2PZ 0.24703 -0.11968 -0.06063 0.16845 0.07455 146 3S 0.03612 0.00558 0.02749 -0.02269 -0.02603 147 3PX -0.13311 0.04304 0.04363 -0.07746 -0.06047 148 3PY -0.06165 0.03944 -0.02182 -0.00021 -0.00652 149 3PZ 0.16752 -0.08420 -0.04206 0.12558 0.06607 150 4XX 0.00451 -0.00313 -0.00401 0.00662 -0.00115 151 4YY -0.00627 0.00197 -0.00166 0.00057 0.00071 152 4ZZ -0.00321 0.00022 0.00221 -0.00374 0.00434 153 4XY -0.00615 0.00148 0.00085 -0.00285 -0.00244 154 4XZ -0.00110 0.00037 0.00081 -0.00132 0.00043 155 4YZ 0.01006 -0.00528 -0.00312 0.00633 0.00287 156 20 O 1S 0.00440 -0.00152 -0.00622 0.00387 -0.00232 157 2S -0.00431 0.00462 0.01234 -0.00699 0.00183 158 2PX 0.17418 -0.06324 0.06111 -0.10721 0.07187 159 2PY -0.09843 0.05452 0.03250 -0.00041 -0.00158 160 2PZ -0.24698 0.11970 -0.06054 0.16850 -0.07464 161 3S -0.03607 -0.00561 0.02749 -0.02268 0.02600 162 3PX 0.13314 -0.04309 0.04358 -0.07749 0.06055 163 3PY -0.06164 0.03943 0.02187 0.00023 -0.00652 164 3PZ -0.16748 0.08422 -0.04200 0.12562 -0.06615 165 4XX -0.00451 0.00313 -0.00401 0.00662 0.00115 166 4YY 0.00626 -0.00197 -0.00166 0.00057 -0.00071 167 4ZZ 0.00320 -0.00022 0.00221 -0.00374 -0.00435 168 4XY -0.00615 0.00148 -0.00085 0.00285 -0.00245 169 4XZ 0.00110 -0.00037 0.00081 -0.00131 -0.00043 170 4YZ 0.01006 -0.00528 0.00312 -0.00634 0.00287 171 21 C 1S 0.00000 0.00000 0.00483 -0.00072 0.00000 172 2S 0.00000 0.00000 -0.01383 0.00372 0.00000 173 2PX -0.00001 0.00002 -0.03289 0.07150 -0.00001 174 2PY 0.01509 0.00163 0.00000 0.00000 -0.00731 175 2PZ 0.00003 -0.00006 0.08195 -0.11325 0.00000 176 3S -0.00001 0.00000 -0.01435 0.00063 0.00000 177 3PX 0.00002 0.00000 -0.00509 0.00276 0.00000 178 3PY -0.01076 0.00629 0.00000 0.00000 -0.01242 179 3PZ 0.00002 -0.00003 0.02067 -0.01325 -0.00002 180 4XX 0.00000 0.00001 -0.00861 0.01578 -0.00001 181 4YY 0.00000 0.00000 -0.00007 0.00386 0.00000 182 4ZZ 0.00001 -0.00001 0.00936 -0.02004 0.00001 183 4XY 0.00912 -0.00345 0.00000 0.00000 0.00582 184 4XZ 0.00000 0.00000 -0.00054 -0.00057 0.00000 185 4YZ -0.01719 0.00727 0.00001 0.00000 -0.00599 186 22 H 1S -0.00001 0.00003 -0.04717 0.08539 -0.00002 187 2S -0.00002 0.00004 -0.05043 0.11070 -0.00003 188 23 H 1S 0.00002 -0.00004 0.05916 -0.10845 0.00002 189 2S 0.00001 -0.00004 0.07280 -0.14171 0.00004 41 42 43 44 45 O V V V V Eigenvalues -- -0.18560 -0.00699 0.01018 0.08378 0.11232 1 1 C 1S -0.01157 0.01411 -0.01542 0.05242 0.00921 2 2S 0.02704 -0.02559 0.03230 -0.07737 -0.00303 3 2PX -0.00740 0.01029 -0.02050 -0.09415 -0.10181 4 2PY -0.00758 0.01789 0.02724 -0.05158 -0.02535 5 2PZ -0.04300 0.02630 -0.05413 -0.08096 0.00522 6 3S 0.03918 -0.12991 0.14377 -0.73832 -0.26485 7 3PX -0.01335 0.01226 -0.05389 -0.18137 -0.21125 8 3PY -0.00263 -0.01357 0.04793 -0.19734 -0.15851 9 3PZ -0.03372 0.01989 -0.04197 -0.16106 0.07268 10 4XX -0.00183 -0.00649 -0.00244 0.01073 0.00045 11 4YY 0.00255 -0.00565 0.00081 -0.00368 -0.00067 12 4ZZ -0.00267 0.01495 0.00076 0.00228 -0.00186 13 4XY 0.00040 0.00587 -0.00101 0.00323 0.00055 14 4XZ 0.00392 -0.01388 0.00244 0.00026 0.00082 15 4YZ -0.00100 0.00203 -0.00226 0.00682 -0.00837 16 2 C 1S -0.00472 -0.02868 -0.00881 0.02362 -0.04188 17 2S 0.02222 0.05166 0.04384 -0.04894 0.06231 18 2PX -0.03702 0.29287 0.00783 -0.00126 0.03386 19 2PY 0.00638 -0.09317 -0.01683 -0.07480 0.08530 20 2PZ 0.02560 -0.18149 -0.01175 0.00263 -0.01089 21 3S -0.04323 0.21351 -0.08584 -0.26270 0.59795 22 3PX -0.01516 0.37274 0.00143 0.00403 0.12818 23 3PY 0.03919 -0.10316 0.02701 -0.16931 0.23982 24 3PZ 0.04469 -0.21528 -0.03739 0.04887 0.06915 25 4XX -0.01126 0.00019 -0.01993 -0.00062 -0.00326 26 4YY 0.00295 -0.00195 0.00423 0.00824 -0.00911 27 4ZZ 0.00571 -0.00746 0.01353 -0.00332 0.00293 28 4XY 0.00115 0.00501 0.00005 0.00251 -0.00055 29 4XZ 0.00523 0.00384 0.00879 -0.00656 -0.00084 30 4YZ 0.00006 -0.00468 -0.00027 -0.00384 -0.00171 31 3 C 1S -0.00472 -0.02868 0.00879 0.02362 -0.04187 32 2S 0.02221 0.05169 -0.04381 -0.04895 0.06228 33 2PX -0.03711 0.29285 -0.00763 -0.00132 0.03371 34 2PY -0.00640 0.09309 -0.01674 0.07479 -0.08533 35 2PZ 0.02568 -0.18159 0.01164 0.00261 -0.01075 36 3S -0.04329 0.21341 0.08591 -0.26261 0.59787 37 3PX -0.01522 0.37271 -0.00113 0.00392 0.12802 38 3PY -0.03919 0.10305 0.02710 0.16933 -0.23971 39 3PZ 0.04478 -0.21544 0.03721 0.04880 0.06945 40 4XX -0.01125 0.00018 0.01993 -0.00063 -0.00327 41 4YY 0.00295 -0.00194 -0.00423 0.00824 -0.00911 42 4ZZ 0.00570 -0.00746 -0.01353 -0.00332 0.00294 43 4XY -0.00115 -0.00500 0.00004 -0.00252 0.00056 44 4XZ 0.00523 0.00385 -0.00879 -0.00656 -0.00084 45 4YZ -0.00006 0.00467 -0.00027 0.00383 0.00171 46 4 C 1S -0.01157 0.01411 0.01543 0.05242 0.00922 47 2S 0.02705 -0.02558 -0.03231 -0.07739 -0.00304 48 2PX -0.00735 0.01030 0.02049 -0.09421 -0.10190 49 2PY 0.00754 -0.01792 0.02727 0.05150 0.02529 50 2PZ -0.04302 0.02627 0.05412 -0.08098 0.00521 51 3S 0.03913 -0.12990 -0.14384 -0.73835 -0.26510 52 3PX -0.01334 0.01222 0.05384 -0.18148 -0.21143 53 3PY 0.00258 0.01346 0.04799 0.19712 0.15833 54 3PZ -0.03372 0.01981 0.04193 -0.16104 0.07274 55 4XX -0.00182 -0.00650 0.00244 0.01073 0.00046 56 4YY 0.00255 -0.00565 -0.00082 -0.00369 -0.00066 57 4ZZ -0.00267 0.01496 -0.00075 0.00228 -0.00188 58 4XY -0.00040 -0.00587 -0.00102 -0.00322 -0.00054 59 4XZ 0.00393 -0.01387 -0.00245 0.00026 0.00083 60 4YZ 0.00100 -0.00202 -0.00226 -0.00681 0.00837 61 5 H 1S 0.00220 -0.02835 -0.00551 0.03639 0.00736 62 2S 0.02548 -0.04313 -0.00651 0.67013 0.35011 63 6 H 1S -0.01963 0.06088 -0.01282 0.01248 -0.01627 64 2S -0.04987 0.20041 -0.09821 0.34463 -0.17628 65 7 H 1S 0.00225 -0.02836 0.00549 0.03639 0.00740 66 2S 0.02556 -0.04315 0.00653 0.67003 0.35033 67 8 H 1S -0.01968 0.06087 0.01285 0.01247 -0.01632 68 2S -0.04993 0.20036 0.09832 0.34462 -0.17651 69 9 C 1S 0.01561 0.01165 0.05213 0.01390 -0.00958 70 2S -0.02636 -0.03781 -0.11168 -0.04164 0.00091 71 2PX 0.21999 0.15860 0.23740 0.01570 -0.06755 72 2PY -0.08635 -0.03382 -0.07433 -0.03085 0.05602 73 2PZ -0.17705 -0.09899 -0.20977 0.03480 -0.11992 74 3S -0.11585 0.00287 -0.27492 -0.14091 0.29363 75 3PX 0.14334 0.20294 0.31522 0.07931 -0.14852 76 3PY -0.07613 -0.00770 -0.23624 -0.04992 0.12620 77 3PZ -0.13603 -0.07996 -0.11702 0.10465 -0.27851 78 4XX -0.00838 0.00552 0.00422 0.00188 0.00358 79 4YY 0.00092 -0.00096 0.00407 -0.00079 -0.00558 80 4ZZ 0.01023 0.00182 0.00642 0.00347 -0.00128 81 4XY -0.01162 -0.01369 0.01143 -0.00154 0.00287 82 4XZ 0.00281 -0.01141 0.00574 -0.00155 0.00412 83 4YZ 0.01258 0.01066 -0.00815 -0.00258 0.01277 84 10 H 1S 0.00983 -0.02417 0.06324 0.00918 -0.03357 85 2S 0.04015 -0.05994 0.35375 0.28071 -0.60407 86 11 C 1S 0.01561 0.01168 -0.05212 0.01390 -0.00962 87 2S -0.02636 -0.03787 0.11165 -0.04163 0.00100 88 2PX 0.22000 0.15875 -0.23724 0.01565 -0.06765 89 2PY 0.08633 0.03386 -0.07428 0.03086 -0.05613 90 2PZ -0.17714 -0.09917 0.20979 0.03480 -0.11978 91 3S -0.11582 0.00276 0.27489 -0.14092 0.29378 92 3PX 0.14337 0.20313 -0.31497 0.07922 -0.14875 93 3PY 0.07611 0.00784 -0.23626 0.04997 -0.12647 94 3PZ -0.13608 -0.08007 0.11714 0.10460 -0.27842 95 4XX -0.00839 0.00551 -0.00422 0.00187 0.00358 96 4YY 0.00091 -0.00097 -0.00407 -0.00079 -0.00559 97 4ZZ 0.01024 0.00184 -0.00641 0.00347 -0.00128 98 4XY 0.01162 0.01368 0.01144 0.00154 -0.00286 99 4XZ 0.00281 -0.01141 -0.00576 -0.00155 0.00413 100 4YZ -0.01257 -0.01066 -0.00816 0.00259 -0.01277 101 12 H 1S 0.00986 -0.02412 -0.06324 0.00918 -0.03361 102 2S 0.04019 -0.05973 -0.35370 0.28068 -0.60430 103 13 H 1S 0.01304 -0.01334 -0.01336 0.02888 -0.02886 104 2S 0.00691 -0.05554 -0.01293 0.42884 -0.62074 105 14 H 1S 0.01303 -0.01335 0.01335 0.02888 -0.02884 106 2S 0.00689 -0.05554 0.01293 0.42889 -0.62082 107 15 C 1S -0.00195 0.00460 -0.00662 0.02285 -0.02044 108 2S 0.00986 -0.00465 0.01375 -0.05096 0.02313 109 2PX 0.15344 -0.12037 -0.20345 0.03998 -0.07613 110 2PY 0.02326 -0.03529 -0.00582 0.03604 -0.05716 111 2PZ -0.11249 0.10309 0.15779 0.02651 -0.09763 112 3S 0.02460 -0.03350 -0.00390 -0.24362 0.42067 113 3PX 0.12906 -0.17264 -0.30032 0.08837 -0.15492 114 3PY 0.00707 -0.02141 -0.06004 0.06207 -0.11746 115 3PZ -0.08399 0.14985 0.17055 0.09417 -0.19312 116 4XX -0.00252 0.01610 -0.00010 -0.00056 0.00122 117 4YY 0.00188 -0.00377 -0.00176 -0.00386 -0.00098 118 4ZZ 0.00269 -0.00942 -0.00076 0.00528 -0.00295 119 4XY 0.00496 -0.00830 0.01074 0.00493 -0.00732 120 4XZ 0.00085 0.00539 -0.00099 0.00230 -0.00121 121 4YZ -0.00559 0.01374 -0.00904 0.00597 -0.00807 122 16 H 1S -0.00341 0.02130 -0.01091 0.02993 -0.02733 123 2S -0.00397 0.06248 -0.06747 0.37818 -0.61054 124 17 C 1S -0.00195 0.00460 0.00662 0.02284 -0.02045 125 2S 0.00985 -0.00465 -0.01375 -0.05094 0.02315 126 2PX 0.15350 -0.12051 0.20340 0.03990 -0.07628 127 2PY -0.02333 0.03535 -0.00589 -0.03602 0.05709 128 2PZ -0.11252 0.10316 -0.15770 0.02662 -0.09755 129 3S 0.02459 -0.03352 0.00389 -0.24355 0.42087 130 3PX 0.12910 -0.17284 0.30026 0.08824 -0.15517 131 3PY -0.00713 0.02155 -0.06011 -0.06196 0.11728 132 3PZ -0.08403 0.14993 -0.17037 0.09434 -0.19304 133 4XX -0.00252 0.01610 0.00011 -0.00056 0.00123 134 4YY 0.00188 -0.00378 0.00174 -0.00387 -0.00097 135 4ZZ 0.00268 -0.00940 0.00076 0.00528 -0.00296 136 4XY -0.00496 0.00830 0.01075 -0.00493 0.00731 137 4XZ 0.00085 0.00539 0.00099 0.00230 -0.00122 138 4YZ 0.00558 -0.01374 -0.00905 -0.00596 0.00807 139 18 H 1S -0.00340 0.02130 0.01093 0.02993 -0.02734 140 2S -0.00397 0.06245 0.06757 0.37815 -0.61064 141 19 O 1S -0.00598 0.00573 0.01756 0.01154 -0.00906 142 2S 0.00547 -0.00822 -0.04328 -0.03192 0.00990 143 2PX -0.18582 -0.01618 0.12509 0.01593 -0.06025 144 2PY -0.02665 -0.01481 -0.01591 -0.01248 0.02719 145 2PZ 0.21713 0.08075 -0.08193 0.00360 -0.00488 146 3S 0.06520 -0.07376 -0.11194 -0.11290 0.12133 147 3PX -0.15619 -0.00523 0.10865 0.03683 -0.07011 148 3PY -0.01188 -0.02617 -0.00821 -0.07040 0.05133 149 3PZ 0.17796 0.09792 -0.09523 0.04668 0.02230 150 4XX -0.00410 -0.00188 0.01482 -0.00271 -0.00460 151 4YY -0.00348 0.00090 -0.00163 -0.00300 -0.00383 152 4ZZ -0.00104 0.00593 -0.00725 -0.00047 -0.00323 153 4XY -0.00705 0.00052 0.00327 0.00059 0.00353 154 4XZ 0.00027 -0.00120 0.00156 -0.01156 -0.00506 155 4YZ 0.00294 -0.00122 -0.00246 -0.00326 -0.00296 156 20 O 1S -0.00599 0.00574 -0.01755 0.01155 -0.00909 157 2S 0.00548 -0.00824 0.04327 -0.03194 0.00995 158 2PX -0.18581 -0.01610 -0.12507 0.01592 -0.06027 159 2PY 0.02666 0.01483 -0.01589 0.01248 -0.02725 160 2PZ 0.21708 0.08068 0.08200 0.00359 -0.00481 161 3S 0.06527 -0.07379 0.11185 -0.11302 0.12152 162 3PX -0.15619 -0.00517 -0.10861 0.03680 -0.07009 163 3PY 0.01188 0.02620 -0.00817 0.07045 -0.05141 164 3PZ 0.17791 0.09783 0.09532 0.04665 0.02243 165 4XX -0.00410 -0.00187 -0.01483 -0.00271 -0.00461 166 4YY -0.00348 0.00090 0.00163 -0.00300 -0.00383 167 4ZZ -0.00104 0.00592 0.00725 -0.00047 -0.00323 168 4XY 0.00705 -0.00053 0.00326 -0.00059 -0.00354 169 4XZ 0.00027 -0.00120 -0.00156 -0.01156 -0.00506 170 4YZ -0.00293 0.00122 -0.00245 0.00326 0.00296 171 21 C 1S 0.00839 -0.00001 0.00000 0.05870 0.04878 172 2S -0.02049 -0.00328 -0.00001 -0.10857 -0.07178 173 2PX 0.07240 0.00106 0.00001 -0.05292 -0.05269 174 2PY -0.00001 0.00002 -0.06576 -0.00002 -0.00009 175 2PZ -0.02597 0.02195 0.00002 -0.19214 -0.16880 176 3S -0.04374 0.02255 -0.00003 -0.80823 -0.80851 177 3PX 0.01174 0.01858 0.00002 -0.17744 -0.14510 178 3PY 0.00000 0.00004 -0.11933 -0.00005 -0.00025 179 3PZ 0.05639 0.04090 0.00003 -0.48220 -0.43515 180 4XX 0.01838 0.00011 0.00000 0.01076 0.00339 181 4YY 0.00231 0.00338 0.00000 0.00118 -0.00217 182 4ZZ -0.01983 -0.00331 0.00000 0.00491 0.00638 183 4XY 0.00000 0.00000 -0.01363 0.00000 -0.00001 184 4XZ 0.00046 0.00053 0.00000 -0.00823 -0.00557 185 4YZ -0.00001 0.00000 0.00627 0.00000 0.00000 186 22 H 1S 0.09039 0.00386 0.00000 0.03349 0.02901 187 2S 0.14834 0.00359 0.00002 0.46142 0.42996 188 23 H 1S -0.08859 -0.01615 0.00000 0.02913 0.04103 189 2S -0.16277 -0.08593 -0.00001 0.84934 0.84389 46 47 48 49 50 V V V V V Eigenvalues -- 0.11913 0.12247 0.12315 0.13517 0.14424 1 1 C 1S 0.00821 0.02090 0.01862 -0.03955 -0.00566 2 2S -0.00743 -0.00502 -0.01714 0.04340 0.00178 3 2PX -0.04533 -0.02603 0.11940 -0.11352 0.09429 4 2PY 0.05824 -0.05292 -0.02560 0.06766 0.01917 5 2PZ -0.02596 -0.01234 -0.14046 0.08813 0.01754 6 3S -0.12978 -0.44902 -0.39913 0.70605 0.14621 7 3PX -0.14931 -0.08458 0.34202 -0.30800 0.28071 8 3PY 0.15470 -0.10086 -0.13657 0.19200 0.03932 9 3PZ -0.04675 0.01098 -0.36396 0.20447 0.03939 10 4XX 0.00359 0.00007 0.00593 -0.00341 -0.00482 11 4YY 0.00718 -0.00132 0.00096 -0.00205 -0.00171 12 4ZZ -0.00925 0.00872 -0.00224 -0.00287 0.00399 13 4XY -0.00507 0.00116 -0.01140 0.00253 -0.00577 14 4XZ 0.00819 -0.00745 -0.01276 -0.00043 0.00028 15 4YZ -0.00193 0.00065 0.00398 -0.00403 -0.00053 16 2 C 1S 0.01242 -0.01039 0.00411 -0.00800 -0.01003 17 2S -0.02188 0.01811 -0.01712 0.02438 0.01466 18 2PX -0.20692 0.13094 -0.04530 0.02635 0.03320 19 2PY 0.06499 -0.07468 0.06414 0.02522 -0.00257 20 2PZ 0.09836 -0.06737 -0.02086 -0.02581 0.01728 21 3S -0.13120 0.09147 -0.00576 0.04200 0.14271 22 3PX -0.26620 0.25608 -0.07969 0.11178 -0.05444 23 3PY 0.14014 -0.21248 0.13883 0.09389 0.01920 24 3PZ 0.14776 -0.00897 0.04889 -0.18964 -0.00199 25 4XX -0.00752 0.00132 0.00519 -0.00037 -0.00387 26 4YY -0.00256 0.00268 -0.00866 -0.00710 0.00507 27 4ZZ 0.01375 -0.00786 0.00161 0.00657 -0.00245 28 4XY -0.00787 0.00710 -0.01060 0.00574 -0.00281 29 4XZ -0.00243 0.00428 0.00485 0.00069 0.00048 30 4YZ 0.00726 -0.00381 -0.00072 -0.00432 0.00345 31 3 C 1S -0.01245 0.01041 0.00401 -0.00803 -0.01008 32 2S 0.02193 -0.01823 -0.01694 0.02440 0.01474 33 2PX 0.20702 -0.13130 -0.04389 0.02648 0.03314 34 2PY 0.06500 -0.07521 -0.06338 -0.02525 0.00229 35 2PZ -0.09837 0.06723 -0.02151 -0.02587 0.01732 36 3S 0.13171 -0.09148 -0.00500 0.04241 0.14361 37 3PX 0.26637 -0.25663 -0.07711 0.11202 -0.05451 38 3PY 0.14018 -0.21379 -0.13672 -0.09401 -0.02018 39 3PZ -0.14776 0.00944 0.04868 -0.18961 -0.00186 40 4XX 0.00751 -0.00128 0.00521 -0.00037 -0.00388 41 4YY 0.00259 -0.00277 -0.00863 -0.00710 0.00507 42 4ZZ -0.01376 0.00788 0.00152 0.00656 -0.00244 43 4XY -0.00788 0.00718 0.01053 -0.00575 0.00282 44 4XZ 0.00242 -0.00424 0.00488 0.00070 0.00048 45 4YZ 0.00725 -0.00379 0.00077 0.00433 -0.00347 46 4 C 1S -0.00820 -0.02076 0.01878 -0.03953 -0.00565 47 2S 0.00743 0.00490 -0.01717 0.04338 0.00172 48 2PX 0.04511 0.02700 0.11917 -0.11351 0.09429 49 2PY 0.05829 -0.05273 0.02615 -0.06764 -0.01924 50 2PZ 0.02610 0.01122 -0.14057 0.08819 0.01758 51 3S 0.12979 0.44602 -0.40265 0.70562 0.14640 52 3PX 0.14878 0.08729 0.34125 -0.30791 0.28072 53 3PY 0.15482 -0.09978 0.13773 -0.19196 -0.03917 54 3PZ 0.04721 -0.01391 -0.36407 0.20477 0.03931 55 4XX -0.00360 -0.00002 0.00592 -0.00341 -0.00483 56 4YY -0.00719 0.00132 0.00093 -0.00205 -0.00169 57 4ZZ 0.00926 -0.00874 -0.00214 -0.00287 0.00398 58 4XY -0.00509 0.00125 0.01138 -0.00253 0.00577 59 4XZ -0.00817 0.00734 -0.01284 -0.00044 0.00028 60 4YZ -0.00191 0.00062 -0.00400 0.00403 0.00053 61 5 H 1S 0.02408 -0.01417 -0.03244 0.00356 -0.02959 62 2S 0.18874 0.24159 -0.18639 -0.04938 -0.45197 63 6 H 1S -0.04453 0.03877 0.06326 -0.02408 0.01626 64 2S -0.19445 0.21242 0.88156 -0.81933 0.17495 65 7 H 1S -0.02406 0.01391 -0.03259 0.00355 -0.02959 66 2S -0.18824 -0.24312 -0.18450 -0.04924 -0.45204 67 8 H 1S 0.04444 -0.03824 0.06366 -0.02404 0.01624 68 2S 0.19340 -0.20546 0.88366 -0.81918 0.17477 69 9 C 1S -0.04794 0.00470 0.00428 0.02433 0.04027 70 2S 0.10825 -0.00035 -0.02713 -0.02948 -0.08343 71 2PX -0.06115 0.25278 0.06190 0.06629 -0.11899 72 2PY 0.09215 0.05004 -0.00987 -0.09765 -0.05155 73 2PZ 0.10913 -0.05649 0.08044 0.17982 -0.10582 74 3S 0.37799 -0.13530 -0.07242 -0.53992 -0.46790 75 3PX -0.18718 0.44242 0.14567 0.22735 -0.28761 76 3PY 0.15579 0.23168 -0.04470 -0.24342 -0.21897 77 3PZ -0.02127 -0.06990 0.19193 0.38945 -0.20590 78 4XX -0.00752 0.00239 -0.00623 0.00002 0.00835 79 4YY 0.00147 0.00782 -0.00053 0.00529 -0.01140 80 4ZZ -0.00679 -0.00147 0.00664 0.00097 0.00473 81 4XY 0.00012 0.01182 -0.00438 -0.01083 0.01373 82 4XZ -0.00117 -0.00911 -0.00755 0.00081 0.01365 83 4YZ 0.00256 -0.00017 -0.01331 -0.01507 0.01042 84 10 H 1S -0.04683 -0.03222 0.03830 0.05616 -0.00895 85 2S -0.41332 -0.11722 0.35437 0.94698 0.08475 86 11 C 1S 0.04796 -0.00467 0.00440 0.02435 0.04019 87 2S -0.10828 0.00016 -0.02730 -0.02954 -0.08332 88 2PX 0.06091 -0.25215 0.06411 0.06646 -0.11911 89 2PY 0.09207 0.05012 0.00963 0.09776 0.05144 90 2PZ -0.10948 0.05730 0.07983 0.17969 -0.10593 91 3S -0.37792 0.13458 -0.07428 -0.54008 -0.46662 92 3PX 0.18661 -0.44100 0.14969 0.22772 -0.28806 93 3PY 0.15581 0.23203 0.04309 0.24365 0.21900 94 3PZ 0.02052 0.07172 0.19143 0.38929 -0.20654 95 4XX 0.00754 -0.00245 -0.00620 0.00002 0.00834 96 4YY -0.00148 -0.00781 -0.00046 0.00531 -0.01142 97 4ZZ 0.00678 0.00152 0.00662 0.00096 0.00473 98 4XY 0.00010 0.01188 0.00427 0.01082 -0.01371 99 4XZ 0.00120 0.00904 -0.00763 0.00080 0.01366 100 4YZ 0.00252 -0.00004 0.01331 0.01507 -0.01040 101 12 H 1S 0.04674 0.03259 0.03810 0.05617 -0.00895 102 2S 0.41234 0.12062 0.35414 0.94715 0.08367 103 13 H 1S 0.01974 -0.01729 -0.02642 -0.02468 0.01507 104 2S 0.09691 -0.19997 -0.19693 -0.22110 -0.05383 105 14 H 1S -0.01969 0.01704 -0.02660 -0.02469 0.01512 106 2S -0.09691 0.19808 -0.19900 -0.22089 -0.05229 107 15 C 1S -0.01472 0.01325 -0.03551 -0.01153 0.01724 108 2S 0.02932 -0.03678 0.05314 0.02274 -0.04593 109 2PX -0.20643 0.06391 -0.03855 -0.04255 -0.01095 110 2PY 0.01543 -0.01237 -0.04980 -0.01766 0.02894 111 2PZ 0.17854 -0.06589 -0.10279 0.00498 0.07765 112 3S 0.08394 -0.07402 0.54960 0.13746 -0.28526 113 3PX -0.36979 0.17222 -0.09688 -0.06062 0.04035 114 3PY -0.00926 0.03508 -0.19868 -0.03523 0.12845 115 3PZ 0.25915 -0.09487 -0.21139 -0.02202 0.10525 116 4XX 0.00912 -0.00565 -0.00668 -0.00170 0.00608 117 4YY -0.00706 0.00492 0.00450 0.00139 -0.00421 118 4ZZ -0.00669 0.00216 -0.00543 -0.00081 -0.00410 119 4XY 0.00976 -0.00312 -0.00603 -0.00813 0.00192 120 4XZ 0.00165 -0.00402 -0.00388 -0.00211 -0.00252 121 4YZ -0.00496 0.00062 -0.00979 0.00139 0.00319 122 16 H 1S -0.01551 -0.00665 -0.05050 -0.02521 0.00282 123 2S -0.04214 0.04407 -0.71002 -0.19471 0.35481 124 17 C 1S 0.01477 -0.01356 -0.03538 -0.01151 0.01725 125 2S -0.02943 0.03726 0.05280 0.02270 -0.04594 126 2PX 0.20642 -0.06423 -0.03771 -0.04246 -0.01099 127 2PY 0.01528 -0.01190 0.04988 0.01764 -0.02898 128 2PZ -0.17842 0.06500 -0.10365 0.00491 0.07785 129 3S -0.08458 0.07881 0.54892 0.13721 -0.28597 130 3PX 0.36985 -0.17304 -0.09492 -0.06037 0.04036 131 3PY -0.00963 0.03682 0.19824 0.03518 -0.12822 132 3PZ -0.25891 0.09303 -0.21277 -0.02204 0.10573 133 4XX -0.00910 0.00559 -0.00674 -0.00170 0.00609 134 4YY 0.00704 -0.00488 0.00457 0.00139 -0.00423 135 4ZZ 0.00670 -0.00220 -0.00541 -0.00081 -0.00409 136 4XY 0.00975 -0.00305 0.00606 0.00814 -0.00192 137 4XZ -0.00166 0.00399 -0.00393 -0.00212 -0.00252 138 4YZ -0.00498 0.00071 0.00977 -0.00140 -0.00318 139 18 H 1S 0.01558 0.00620 -0.05054 -0.02520 0.00281 140 2S 0.04295 -0.05022 -0.70971 -0.19444 0.35541 141 19 O 1S -0.04215 -0.06536 0.01885 0.00220 -0.04984 142 2S 0.06931 0.08840 -0.03305 -0.01874 0.07547 143 2PX 0.00151 0.09490 0.07685 0.07939 -0.09375 144 2PY 0.07127 0.08559 -0.04960 0.00004 0.07167 145 2PZ 0.07556 0.04217 0.01099 0.03755 -0.10707 146 3S 0.44501 0.81406 -0.23984 -0.00261 0.59819 147 3PX 0.05086 0.13267 0.12518 0.14092 -0.12573 148 3PY 0.13380 0.21667 -0.10701 -0.02048 0.15238 149 3PZ 0.13504 0.06412 0.01429 0.05131 -0.19974 150 4XX -0.02415 -0.02284 0.00586 -0.00587 -0.02160 151 4YY -0.00309 -0.01306 0.00005 -0.00294 -0.01109 152 4ZZ -0.01333 -0.03606 0.00589 -0.00762 -0.01768 153 4XY 0.00078 -0.00038 -0.00394 -0.00724 -0.00875 154 4XZ -0.00906 -0.00786 -0.00536 -0.00310 -0.00242 155 4YZ 0.00292 0.00180 0.00258 -0.00064 0.00282 156 20 O 1S 0.04208 0.06554 0.01836 0.00219 -0.04983 157 2S -0.06920 -0.08871 -0.03242 -0.01872 0.07546 158 2PX -0.00180 -0.09418 0.07765 0.07944 -0.09374 159 2PY 0.07109 0.08597 0.04902 -0.00002 -0.07176 160 2PZ -0.07566 -0.04203 0.01121 0.03756 -0.10709 161 3S -0.44417 -0.81622 -0.23364 -0.00233 0.59798 162 3PX -0.05128 -0.13155 0.12618 0.14098 -0.12564 163 3PY 0.13343 0.21752 0.10543 0.02047 -0.15246 164 3PZ -0.13519 -0.06397 0.01460 0.05128 -0.19974 165 4XX 0.02413 0.02289 0.00570 -0.00587 -0.02161 166 4YY 0.00308 0.01307 -0.00006 -0.00294 -0.01108 167 4ZZ 0.01330 0.03611 0.00561 -0.00764 -0.01768 168 4XY 0.00078 -0.00034 0.00395 0.00724 0.00874 169 4XZ 0.00907 0.00781 -0.00541 -0.00310 -0.00243 170 4YZ 0.00294 0.00179 -0.00259 0.00064 -0.00283 171 21 C 1S 0.00003 0.00004 0.00921 0.05791 0.06460 172 2S -0.00001 -0.00018 -0.04198 -0.09728 -0.09103 173 2PX -0.00001 -0.00038 -0.09021 -0.07812 -0.24186 174 2PY 0.22741 0.34698 -0.00130 -0.00004 0.00001 175 2PZ -0.00011 0.00013 0.03442 0.03538 0.13721 176 3S -0.00044 -0.00026 -0.08846 -0.79162 -0.99109 177 3PX 0.00004 -0.00141 -0.33421 -0.13285 -0.61814 178 3PY 0.62287 0.89139 -0.00332 -0.00014 -0.00001 179 3PZ -0.00029 0.00024 0.07133 0.07081 0.31580 180 4XX 0.00000 0.00001 0.00474 0.00394 0.01356 181 4YY 0.00000 0.00002 0.00131 0.00812 -0.00621 182 4ZZ 0.00000 -0.00002 -0.00352 0.00275 0.00523 183 4XY 0.01710 0.01396 -0.00005 0.00000 0.00000 184 4XZ 0.00000 -0.00002 -0.00444 0.00493 0.00598 185 4YZ 0.01043 0.02312 -0.00009 0.00000 0.00000 186 22 H 1S 0.00002 0.00004 0.01441 0.00762 0.07892 187 2S 0.00002 0.00173 0.46046 0.59969 1.41911 188 23 H 1S 0.00003 -0.00007 -0.01378 0.00902 0.02090 189 2S 0.00050 -0.00076 -0.15942 0.24452 -0.09547 51 52 53 54 55 V V V V V Eigenvalues -- 0.14525 0.16394 0.17144 0.17764 0.19270 1 1 C 1S 0.00353 -0.00211 0.03764 0.11466 0.00882 2 2S 0.02170 -0.01217 -0.03723 -0.09206 0.00020 3 2PX -0.03257 -0.01427 0.09149 -0.00516 -0.01490 4 2PY -0.07354 0.00883 -0.04074 0.04686 0.09718 5 2PZ -0.05412 0.08230 0.06545 -0.10608 -0.01342 6 3S -0.25111 0.12554 -0.62809 -2.23059 -0.21047 7 3PX -0.11677 0.05153 0.31201 0.07373 -0.16647 8 3PY 0.05559 0.03153 -0.28524 0.46137 0.31938 9 3PZ -0.09336 0.16459 0.27487 -0.21942 0.05657 10 4XX 0.00716 0.00075 -0.00269 0.00209 -0.00103 11 4YY -0.00723 -0.00271 -0.00300 0.01886 0.00931 12 4ZZ 0.00476 -0.00094 0.01231 0.00191 -0.00650 13 4XY -0.00051 -0.00304 -0.01179 0.00046 -0.00075 14 4XZ 0.00385 -0.00084 0.00568 -0.00039 -0.00394 15 4YZ 0.00037 -0.00453 -0.01439 -0.00167 -0.00249 16 2 C 1S 0.04504 -0.01277 -0.08276 0.00567 0.01577 17 2S -0.06345 0.01537 0.09998 -0.03023 -0.05212 18 2PX -0.07403 -0.05081 -0.02172 0.03495 -0.00217 19 2PY -0.20026 0.00294 0.07370 -0.05765 0.07591 20 2PZ 0.04240 0.03339 0.10833 0.03265 0.03254 21 3S -0.86624 0.25191 1.44141 0.00773 0.00391 22 3PX -0.12905 -0.09757 -0.09352 0.07816 0.09261 23 3PY -0.60181 -0.06297 0.25380 -0.33101 0.02704 24 3PZ 0.00914 0.04866 0.22279 0.36984 0.04452 25 4XX 0.00488 0.00114 -0.00527 -0.00107 0.00506 26 4YY 0.00186 0.00042 -0.00065 -0.00266 -0.01113 27 4ZZ 0.00171 -0.00449 -0.01047 0.00256 0.00737 28 4XY 0.00121 0.00340 -0.00076 0.00455 0.00474 29 4XZ -0.00652 -0.00019 -0.00084 0.00031 0.00376 30 4YZ -0.00442 0.00439 0.00510 0.01351 0.00338 31 3 C 1S -0.04501 -0.01278 -0.08278 -0.00566 -0.01577 32 2S 0.06341 0.01539 0.10002 0.03022 0.05212 33 2PX 0.07401 -0.05075 -0.02169 -0.03489 0.00215 34 2PY -0.20029 -0.00299 -0.07370 -0.05768 0.07591 35 2PZ -0.04233 0.03335 0.10838 -0.03265 -0.03258 36 3S 0.86580 0.25221 1.44165 -0.00797 -0.00384 37 3PX 0.12922 -0.09745 -0.09336 -0.07807 -0.09260 38 3PY -0.60180 0.06278 -0.25397 -0.33135 0.02712 39 3PZ -0.00866 0.04856 0.22293 -0.36975 -0.04450 40 4XX -0.00487 0.00114 -0.00528 0.00106 -0.00506 41 4YY -0.00188 0.00041 -0.00066 0.00268 0.01114 42 4ZZ -0.00170 -0.00449 -0.01047 -0.00257 -0.00737 43 4XY 0.00122 -0.00341 0.00076 0.00455 0.00474 44 4XZ 0.00652 -0.00018 -0.00084 -0.00032 -0.00377 45 4YZ -0.00441 -0.00439 -0.00510 0.01351 0.00337 46 4 C 1S -0.00351 -0.00212 0.03760 -0.11465 -0.00882 47 2S -0.02170 -0.01218 -0.03721 0.09204 -0.00019 48 2PX 0.03251 -0.01424 0.09147 0.00509 0.01486 49 2PY -0.07345 -0.00877 0.04084 0.04692 0.09717 50 2PZ 0.05403 0.08231 0.06546 0.10604 0.01340 51 3S 0.25057 0.12581 -0.62742 2.23062 0.21062 52 3PX 0.11645 0.05165 0.31190 -0.07411 0.16634 53 3PY 0.05583 -0.03120 0.28576 0.46146 0.31934 54 3PZ 0.09306 0.16450 0.27475 0.21906 -0.05662 55 4XX -0.00715 0.00075 -0.00269 -0.00209 0.00103 56 4YY 0.00723 -0.00271 -0.00299 -0.01887 -0.00931 57 4ZZ -0.00476 -0.00095 0.01229 -0.00191 0.00651 58 4XY -0.00052 0.00304 0.01179 0.00046 -0.00074 59 4XZ -0.00385 -0.00085 0.00567 0.00039 0.00394 60 4YZ 0.00036 0.00453 0.01440 -0.00166 -0.00248 61 5 H 1S 0.02074 -0.01308 -0.03990 0.00291 -0.00959 62 2S 0.26043 -0.16334 -0.16944 0.67509 -0.00797 63 6 H 1S -0.00950 -0.00345 -0.00524 0.00689 -0.01236 64 2S 0.07298 -0.20775 0.31230 0.87868 -0.19388 65 7 H 1S -0.02070 -0.01308 -0.03989 -0.00288 0.00956 66 2S -0.25968 -0.16342 -0.16953 -0.67474 0.00783 67 8 H 1S 0.00950 -0.00342 -0.00526 -0.00689 0.01237 68 2S -0.07282 -0.20766 0.31194 -0.87879 0.19369 69 9 C 1S 0.03253 -0.05606 -0.00408 -0.01464 0.06492 70 2S -0.03708 0.09083 0.01987 0.01496 -0.09273 71 2PX -0.05898 0.06271 0.05484 -0.02289 -0.02878 72 2PY -0.01600 0.12476 0.02479 -0.03179 -0.01148 73 2PZ 0.13295 0.01301 0.08414 -0.07702 0.20254 74 3S -0.64233 0.90717 -0.11010 0.25865 -1.08653 75 3PX 0.00649 0.24247 0.12448 -0.14352 0.17591 76 3PY 0.04409 0.44258 -0.09554 0.02042 -0.01096 77 3PZ 0.45766 0.03550 0.16416 -0.30110 0.68662 78 4XX 0.00607 -0.00893 -0.00390 -0.00025 0.00873 79 4YY 0.00410 0.00891 -0.00011 -0.01066 0.01365 80 4ZZ -0.00078 -0.00113 0.00303 0.00264 -0.00178 81 4XY -0.00230 -0.00449 -0.00852 -0.00277 -0.00029 82 4XZ 0.00458 -0.01416 -0.00530 -0.00129 0.00699 83 4YZ 0.00612 -0.01154 -0.00977 -0.00383 0.01064 84 10 H 1S -0.00141 -0.00533 0.04189 0.00119 0.01946 85 2S 0.65970 -0.66002 0.32133 -0.36193 1.14828 86 11 C 1S -0.03257 -0.05606 -0.00408 0.01465 -0.06493 87 2S 0.03715 0.09084 0.01988 -0.01499 0.09274 88 2PX 0.05906 0.06279 0.05488 0.02288 0.02879 89 2PY -0.01610 -0.12473 -0.02477 -0.03172 -0.01157 90 2PZ -0.13287 0.01297 0.08416 0.07701 -0.20249 91 3S 0.64274 0.90728 -0.11015 -0.25881 1.08649 92 3PX -0.00635 0.24261 0.12458 0.14346 -0.17588 93 3PY 0.04373 -0.44249 0.09561 0.02063 -0.01123 94 3PZ -0.45754 0.03541 0.16413 0.30106 -0.68652 95 4XX -0.00608 -0.00893 -0.00390 0.00026 -0.00874 96 4YY -0.00409 0.00892 -0.00009 0.01066 -0.01365 97 4ZZ 0.00078 -0.00113 0.00303 -0.00264 0.00178 98 4XY -0.00230 0.00448 0.00852 -0.00278 -0.00029 99 4XZ -0.00459 -0.01417 -0.00530 0.00130 -0.00699 100 4YZ 0.00612 0.01154 0.00977 -0.00384 0.01065 101 12 H 1S 0.00141 -0.00532 0.04188 -0.00121 -0.01944 102 2S -0.65984 -0.66023 0.32134 0.36201 -1.14813 103 13 H 1S -0.02118 0.00172 -0.02367 0.01789 0.04066 104 2S -1.13247 -0.02879 -0.85899 -0.32432 0.14213 105 14 H 1S 0.02116 0.00172 -0.02368 -0.01789 -0.04067 106 2S 1.13260 -0.02839 -0.85858 0.32431 -0.14204 107 15 C 1S -0.02427 0.01343 0.03540 0.04225 0.05794 108 2S 0.03793 0.03152 -0.03293 -0.06380 -0.07416 109 2PX -0.06623 0.07771 0.04036 -0.02961 0.07375 110 2PY -0.06673 0.04464 0.08607 -0.01232 0.06312 111 2PZ -0.06134 0.00047 0.03379 0.05976 0.06874 112 3S 0.58924 -0.40602 -0.73651 -0.58840 -0.87166 113 3PX -0.25318 0.05580 0.05148 0.06327 0.24362 114 3PY 0.06255 0.14073 0.35770 0.05298 0.20171 115 3PZ -0.23364 0.02439 0.02631 0.27860 0.43082 116 4XX -0.00008 -0.00263 -0.00019 -0.00112 0.00857 117 4YY 0.00806 0.00632 -0.00050 0.01159 0.00477 118 4ZZ -0.00483 0.00783 0.00684 0.00000 0.00218 119 4XY 0.00075 0.00554 0.00138 0.00028 -0.00198 120 4XZ 0.00005 0.00677 0.00325 -0.00108 0.00454 121 4YZ 0.00101 -0.00218 -0.00821 -0.00325 -0.00261 122 16 H 1S -0.00645 0.03755 0.01572 0.00139 0.04622 123 2S -0.59184 0.33149 0.60668 0.47272 1.01035 124 17 C 1S 0.02423 0.01344 0.03539 -0.04225 -0.05794 125 2S -0.03787 0.03151 -0.03293 0.06376 0.07418 126 2PX 0.06620 0.07776 0.04041 0.02959 -0.07376 127 2PY -0.06660 -0.04466 -0.08606 -0.01234 0.06307 128 2PZ 0.06123 0.00050 0.03386 -0.05977 -0.06880 129 3S -0.58837 -0.40619 -0.73668 0.58856 0.87168 130 3PX 0.25306 0.05595 0.05155 -0.06327 -0.24367 131 3PY 0.06308 -0.14074 -0.35763 0.05281 0.20145 132 3PZ 0.23338 0.02454 0.02654 -0.27859 -0.43103 133 4XX 0.00007 -0.00263 -0.00019 0.00112 -0.00857 134 4YY -0.00806 0.00632 -0.00049 -0.01160 -0.00477 135 4ZZ 0.00483 0.00783 0.00683 0.00000 -0.00218 136 4XY 0.00076 -0.00554 -0.00138 0.00028 -0.00198 137 4XZ -0.00005 0.00677 0.00324 0.00108 -0.00453 138 4YZ 0.00103 0.00218 0.00822 -0.00324 -0.00261 139 18 H 1S 0.00642 0.03756 0.01572 -0.00140 -0.04622 140 2S 0.59091 0.33171 0.60676 -0.47279 -1.01045 141 19 O 1S -0.00157 0.05753 -0.00668 0.01644 -0.01098 142 2S -0.00094 -0.07980 0.00195 -0.00468 0.00176 143 2PX -0.01517 0.12686 0.05142 -0.04746 0.02945 144 2PY -0.03314 -0.10919 0.03796 -0.04563 -0.01500 145 2PZ 0.05340 0.05966 0.08764 -0.00973 0.07354 146 3S 0.05051 -0.76944 0.12943 -0.29208 0.22679 147 3PX -0.04411 0.28578 0.07332 -0.02558 -0.00314 148 3PY -0.00804 -0.23042 0.10406 -0.08183 0.04551 149 3PZ 0.07028 0.11002 0.13175 -0.04121 0.11094 150 4XX -0.00040 0.01875 0.00121 0.01400 -0.00845 151 4YY -0.00368 0.01340 -0.00496 0.00846 -0.00865 152 4ZZ 0.00379 0.02485 -0.00496 0.00872 0.00013 153 4XY -0.00258 0.00366 -0.00285 0.00136 -0.00432 154 4XZ 0.00419 -0.00495 0.00569 0.00709 0.00279 155 4YZ 0.00054 0.00850 -0.00259 0.00567 -0.00325 156 20 O 1S 0.00162 0.05754 -0.00669 -0.01644 0.01098 157 2S 0.00088 -0.07980 0.00196 0.00469 -0.00176 158 2PX 0.01523 0.12681 0.05146 0.04745 -0.02943 159 2PY -0.03309 0.10926 -0.03794 -0.04562 -0.01505 160 2PZ -0.05332 0.05958 0.08765 0.00967 -0.07348 161 3S -0.05106 -0.76963 0.12960 0.29206 -0.22677 162 3PX 0.04414 0.28570 0.07338 0.02559 0.00316 163 3PY -0.00789 0.23059 -0.10405 -0.08176 0.04544 164 3PZ -0.07013 0.10989 0.13180 0.04109 -0.11087 165 4XX 0.00042 0.01876 0.00120 -0.01400 0.00845 166 4YY 0.00369 0.01340 -0.00497 -0.00845 0.00864 167 4ZZ -0.00377 0.02486 -0.00497 -0.00872 -0.00014 168 4XY -0.00259 -0.00366 0.00285 0.00136 -0.00432 169 4XZ -0.00418 -0.00495 0.00568 -0.00709 -0.00278 170 4YZ 0.00053 -0.00850 0.00259 0.00567 -0.00325 171 21 C 1S -0.00005 -0.01523 0.03924 -0.00001 0.00001 172 2S 0.00007 0.02407 -0.06068 0.00002 -0.00001 173 2PX 0.00016 -0.32133 0.16699 -0.00005 0.00002 174 2PY 0.00271 0.00000 -0.00002 -0.14840 0.09949 175 2PZ -0.00009 0.03837 -0.04024 0.00009 -0.00005 176 3S 0.00072 -0.02737 -0.49136 0.00013 -0.00016 177 3PX 0.00039 -0.87030 0.49239 -0.00020 0.00008 178 3PY 0.00465 -0.00003 -0.00002 -0.27945 0.20325 179 3PZ -0.00020 0.03020 -0.04334 0.00019 -0.00009 180 4XX -0.00001 0.00021 -0.00486 0.00000 0.00000 181 4YY 0.00000 0.00358 0.01186 -0.00001 0.00000 182 4ZZ 0.00000 -0.00503 -0.00247 0.00000 0.00000 183 4XY -0.00082 0.00000 0.00000 -0.01056 0.00499 184 4XZ 0.00000 -0.01427 0.00540 0.00001 0.00000 185 4YZ -0.00493 0.00000 0.00000 -0.00687 -0.00108 186 22 H 1S -0.00004 0.01456 -0.03335 0.00001 -0.00001 187 2S -0.00094 1.06612 -0.40369 0.00027 -0.00009 188 23 H 1S -0.00001 -0.02508 -0.00108 -0.00002 0.00001 189 2S 0.00005 -0.41229 0.49992 -0.00027 0.00020 56 57 58 59 60 V V V V V Eigenvalues -- 0.19778 0.20300 0.22888 0.23611 0.24271 1 1 C 1S 0.01300 -0.06054 -0.03014 -0.01382 -0.06145 2 2S -0.02075 0.09496 0.05549 0.02940 0.05125 3 2PX -0.03122 -0.01278 0.10637 0.29916 0.01794 4 2PY -0.00828 0.00095 0.06501 0.01536 0.07097 5 2PZ 0.03357 0.03286 0.07391 -0.13116 -0.09908 6 3S -0.24220 0.66886 0.47329 0.12252 1.28415 7 3PX -0.06007 0.05734 0.48681 1.18761 -0.09186 8 3PY -0.14194 0.13841 0.19382 0.13351 0.33083 9 3PZ 0.06367 0.24727 0.33193 -0.49981 -0.81752 10 4XX 0.00236 -0.00183 -0.01520 0.00182 0.01029 11 4YY -0.00335 -0.01048 0.00251 -0.00077 0.00192 12 4ZZ 0.00078 -0.00520 0.00887 -0.00328 -0.02400 13 4XY -0.00132 0.00160 -0.01772 0.00764 -0.00054 14 4XZ 0.00081 -0.00284 -0.00776 -0.00145 -0.01387 15 4YZ -0.00610 0.00323 -0.00290 -0.00408 0.01217 16 2 C 1S -0.03043 0.05352 0.01366 0.01874 0.04414 17 2S 0.04311 -0.08638 -0.01760 -0.04385 -0.05046 18 2PX 0.01098 -0.00093 0.00257 -0.02476 -0.03678 19 2PY 0.05147 -0.10990 -0.09743 0.00715 0.18656 20 2PZ 0.01416 -0.00151 0.07708 -0.01012 -0.19025 21 3S 0.45706 -0.53158 -0.24800 -0.23577 -0.78741 22 3PX 0.11772 -0.07110 0.00368 -0.38247 -0.21644 23 3PY 0.24736 -0.72552 -0.46820 -0.08917 0.92173 24 3PZ 0.08106 0.08574 0.25165 -0.03651 -0.84043 25 4XX -0.00320 -0.00112 0.00296 0.00542 0.00219 26 4YY -0.00205 0.00461 -0.00281 -0.00545 -0.00022 27 4ZZ -0.00167 0.00895 0.00262 0.00162 0.00442 28 4XY 0.00206 0.00611 -0.00357 -0.01080 -0.00138 29 4XZ -0.00275 0.00724 0.00847 0.01198 0.00159 30 4YZ -0.00097 0.00100 0.00729 0.00209 -0.00509 31 3 C 1S -0.03048 -0.05348 0.01359 -0.01860 0.04421 32 2S 0.04318 0.08633 -0.01742 0.04370 -0.05063 33 2PX 0.01099 0.00092 0.00263 0.02464 -0.03685 34 2PY -0.05154 -0.10982 0.09746 0.00604 -0.18673 35 2PZ 0.01420 0.00158 0.07711 0.00905 -0.19015 36 3S 0.45763 0.53100 -0.24679 0.23308 -0.78801 37 3PX 0.11778 0.07106 0.00506 0.38176 -0.21806 38 3PY -0.24786 -0.72518 0.46793 -0.09470 -0.92195 39 3PZ 0.08114 -0.08527 0.25130 0.03219 -0.84002 40 4XX -0.00320 0.00112 0.00293 -0.00542 0.00221 41 4YY -0.00205 -0.00461 -0.00278 0.00545 -0.00023 42 4ZZ -0.00168 -0.00895 0.00262 -0.00161 0.00442 43 4XY -0.00206 0.00611 0.00353 -0.01082 0.00143 44 4XZ -0.00276 -0.00723 0.00842 -0.01201 0.00163 45 4YZ 0.00098 0.00099 -0.00726 0.00213 0.00510 46 4 C 1S 0.01306 0.06051 -0.03018 0.01371 -0.06154 47 2S -0.02085 -0.09493 0.05546 -0.02947 0.05140 48 2PX -0.03125 0.01285 0.10506 -0.29951 0.01910 49 2PY 0.00834 0.00092 -0.06464 0.01535 -0.07090 50 2PZ 0.03352 -0.03288 0.07442 0.13052 -0.09963 51 3S -0.24302 -0.66851 0.47446 -0.11962 1.28518 52 3PX -0.06033 -0.05720 0.48166 -1.19016 -0.08737 53 3PY 0.14228 0.13808 -0.19184 0.13287 -0.33106 54 3PZ 0.06334 -0.24735 0.33395 0.49521 -0.81943 55 4XX 0.00236 0.00182 -0.01521 -0.00171 0.01029 56 4YY -0.00334 0.01049 0.00250 0.00077 0.00189 57 4ZZ 0.00078 0.00519 0.00889 0.00315 -0.02399 58 4XY 0.00133 0.00160 0.01775 0.00756 0.00051 59 4XZ 0.00081 0.00284 -0.00776 0.00143 -0.01388 60 4YZ 0.00610 0.00323 0.00289 -0.00413 -0.01217 61 5 H 1S -0.00007 -0.02510 -0.12097 -0.03190 0.02502 62 2S 0.16794 -0.45046 -1.03234 -1.22456 -0.28811 63 6 H 1S -0.00474 -0.01117 0.03967 0.02674 0.06580 64 2S -0.02519 -0.52533 -0.10122 1.20412 0.08102 65 7 H 1S -0.00003 0.02507 -0.12080 0.03256 0.02491 66 2S 0.16875 0.44997 -1.02710 1.22813 -0.29277 67 8 H 1S -0.00472 0.01119 0.03956 -0.02668 0.06595 68 2S -0.02467 0.52541 -0.10672 -1.20331 0.08599 69 9 C 1S 0.04176 -0.03038 -0.00032 -0.00397 -0.01074 70 2S -0.08460 0.07269 -0.02231 0.00841 0.01290 71 2PX -0.05167 0.00313 -0.02238 0.02256 -0.00389 72 2PY -0.12659 0.03620 -0.00696 0.02667 0.02170 73 2PZ -0.00531 -0.08506 -0.00846 0.03450 -0.02709 74 3S -0.53896 0.21786 0.07238 -0.01542 0.18137 75 3PX -0.08823 -0.10862 0.04747 -0.00911 -0.02849 76 3PY -0.20021 0.38277 0.05302 0.08083 0.06302 77 3PZ -0.03360 -0.37431 0.00290 0.06914 -0.00113 78 4XX 0.00131 -0.00559 -0.00474 -0.00671 -0.00381 79 4YY 0.00335 -0.00683 0.00173 0.00170 0.00111 80 4ZZ 0.00172 0.00097 0.00023 0.00121 0.00002 81 4XY 0.01155 0.00104 0.00285 0.00371 -0.00426 82 4XZ -0.00066 -0.00172 -0.00253 -0.00325 0.00118 83 4YZ 0.01108 -0.00490 0.00438 0.00103 0.00161 84 10 H 1S -0.03845 -0.01575 -0.00972 -0.00108 0.00208 85 2S 0.39745 -0.72283 -0.02312 0.03195 -0.19439 86 11 C 1S 0.04177 0.03034 -0.00030 0.00392 -0.01076 87 2S -0.08465 -0.07261 -0.02233 -0.00825 0.01293 88 2PX -0.05175 -0.00308 -0.02252 -0.02246 -0.00379 89 2PY 0.12664 0.03611 0.00703 0.02653 -0.02181 90 2PZ -0.00531 0.08502 -0.00856 -0.03457 -0.02696 91 3S -0.53891 -0.21725 0.07222 0.01599 0.18147 92 3PX -0.08826 0.10864 0.04743 0.00878 -0.02846 93 3PY 0.20056 0.38269 -0.05279 0.08070 -0.06320 94 3PZ -0.03347 0.37414 0.00269 -0.06919 -0.00079 95 4XX 0.00132 0.00559 -0.00471 0.00671 -0.00383 96 4YY 0.00334 0.00682 0.00172 -0.00170 0.00111 97 4ZZ 0.00173 -0.00097 0.00022 -0.00121 0.00003 98 4XY -0.01155 0.00105 -0.00283 0.00375 0.00424 99 4XZ -0.00065 0.00172 -0.00251 0.00326 0.00117 100 4YZ -0.01108 -0.00489 -0.00438 0.00104 -0.00162 101 12 H 1S -0.03843 0.01578 -0.00971 0.00112 0.00207 102 2S 0.39789 0.72232 -0.02323 -0.03270 -0.19419 103 13 H 1S -0.01808 -0.06786 0.00177 0.02129 -0.00970 104 2S -0.47619 -1.08975 0.63391 -0.17442 -0.74440 105 14 H 1S -0.01804 0.06789 0.00163 -0.02135 -0.00963 106 2S -0.47532 1.09044 0.63465 0.16905 -0.74501 107 15 C 1S 0.00901 0.05859 -0.01517 -0.01030 0.00709 108 2S -0.03624 -0.13599 0.05892 0.00279 0.00095 109 2PX -0.01191 0.02095 -0.00006 -0.04953 0.06874 110 2PY 0.01276 0.01853 -0.02974 0.05817 0.09797 111 2PZ 0.02813 0.07637 0.02512 0.02021 0.09164 112 3S -0.05647 -0.42284 0.21168 0.49064 -0.42376 113 3PX 0.04424 0.39512 -0.03051 -0.02987 0.24374 114 3PY 0.08898 0.33989 -0.20675 0.27409 0.33820 115 3PZ 0.06043 0.60405 -0.09365 0.10312 0.42459 116 4XX 0.00059 -0.00135 0.00295 0.00343 -0.00451 117 4YY -0.00387 0.01273 0.00463 -0.00660 0.01302 118 4ZZ 0.00042 -0.00280 -0.00172 0.00599 -0.00901 119 4XY -0.00419 -0.00326 0.00700 0.00143 -0.00906 120 4XZ -0.00138 -0.00015 0.00314 0.00585 -0.01243 121 4YZ -0.00224 -0.00691 0.00326 -0.00123 0.00232 122 16 H 1S -0.00956 0.01869 0.01231 0.02144 -0.03810 123 2S 0.17289 1.03854 -0.22792 0.06269 0.72412 124 17 C 1S 0.00895 -0.05861 -0.01512 0.01038 0.00705 125 2S -0.03612 0.13605 0.05888 -0.00305 0.00096 126 2PX -0.01192 -0.02093 0.00024 0.04986 0.06860 127 2PY -0.01271 0.01850 0.02995 0.05767 -0.09815 128 2PZ 0.02810 -0.07639 0.02515 -0.01999 0.09187 129 3S -0.05604 0.42294 0.20966 -0.49288 -0.42160 130 3PX 0.04398 -0.39517 -0.02994 0.03106 0.24388 131 3PY -0.08861 0.33960 0.20748 0.27192 -0.33916 132 3PZ 0.06008 -0.60437 -0.09354 -0.10105 0.42560 133 4XX 0.00059 0.00135 0.00294 -0.00347 -0.00449 134 4YY -0.00388 -0.01273 0.00465 0.00662 0.01299 135 4ZZ 0.00042 0.00281 -0.00174 -0.00602 -0.00899 136 4XY 0.00418 -0.00326 -0.00699 0.00149 0.00905 137 4XZ -0.00138 0.00016 0.00313 -0.00592 -0.01241 138 4YZ 0.00224 -0.00691 -0.00326 -0.00124 -0.00233 139 18 H 1S -0.00959 -0.01867 0.01223 -0.02163 -0.03801 140 2S 0.17205 -1.03875 -0.22719 -0.05881 0.72479 141 19 O 1S 0.03755 0.00428 0.01617 -0.00888 0.00528 142 2S -0.03957 0.00496 -0.01839 0.01051 -0.01020 143 2PX -0.15557 -0.01284 -0.08242 0.02250 -0.00966 144 2PY -0.22892 0.01107 -0.09679 0.05057 -0.03006 145 2PZ -0.14119 -0.05263 0.06618 -0.01956 0.02169 146 3S -0.57446 -0.12517 -0.25913 0.10926 -0.07864 147 3PX -0.29270 -0.01046 -0.10255 0.00087 -0.00999 148 3PY -0.49024 -0.05514 -0.16626 0.03434 -0.03138 149 3PZ -0.27037 -0.08376 0.09310 0.00118 0.04710 150 4XX 0.01433 0.00335 0.00694 -0.01040 0.00304 151 4YY 0.01413 0.00250 0.01073 -0.00273 0.00063 152 4ZZ 0.01613 0.00484 -0.00058 -0.00183 -0.00039 153 4XY 0.00568 0.00007 0.00763 -0.00087 0.00252 154 4XZ -0.01377 -0.00552 -0.00623 -0.00774 -0.00279 155 4YZ 0.00570 -0.00204 0.00119 -0.00676 -0.00217 156 20 O 1S 0.03755 -0.00431 0.01621 0.00883 0.00525 157 2S -0.03958 -0.00493 -0.01844 -0.01046 -0.01017 158 2PX -0.15564 0.01294 -0.08254 -0.02213 -0.00958 159 2PY 0.22885 0.01094 0.09701 0.05022 0.02987 160 2PZ -0.14121 0.05277 0.06623 0.01934 0.02158 161 3S -0.57449 0.12556 -0.25965 -0.10844 -0.07821 162 3PX -0.29285 0.01068 -0.10261 -0.00040 -0.01002 163 3PY 0.49005 -0.05548 0.16644 0.03368 0.03126 164 3PZ -0.27047 0.08406 0.09305 -0.00138 0.04707 165 4XX 0.01434 -0.00336 0.00698 0.01039 0.00300 166 4YY 0.01413 -0.00251 0.01073 0.00267 0.00061 167 4ZZ 0.01613 -0.00485 -0.00056 0.00184 -0.00040 168 4XY -0.00569 0.00008 -0.00764 -0.00084 -0.00251 169 4XZ -0.01376 0.00553 -0.00620 0.00776 -0.00282 170 4YZ -0.00571 -0.00204 -0.00123 -0.00674 0.00219 171 21 C 1S -0.13289 0.00006 0.00657 0.00001 0.01036 172 2S 0.21015 -0.00008 0.02145 -0.00013 -0.03316 173 2PX -0.15661 0.00009 -0.02944 0.00018 0.03802 174 2PY -0.00002 0.00206 0.00020 0.12174 -0.00024 175 2PZ -0.15348 0.00000 -0.33528 0.00046 -0.14473 176 3S 1.81224 -0.00076 -0.42547 0.00062 -0.21366 177 3PX -0.64717 0.00038 0.08752 0.00002 0.07361 178 3PY -0.00018 -0.15176 0.00008 0.09342 -0.00020 179 3PZ -0.60745 0.00011 -0.96061 0.00149 -0.35250 180 4XX 0.01719 -0.00001 -0.00420 0.00000 -0.00520 181 4YY -0.03106 0.00001 -0.00885 0.00002 -0.00538 182 4ZZ 0.00853 0.00000 0.02074 -0.00004 0.00605 183 4XY 0.00001 0.00318 0.00003 0.01284 -0.00002 184 4XZ -0.02413 0.00001 -0.00911 0.00000 -0.00454 185 4YZ 0.00000 0.00101 0.00002 0.00586 -0.00001 186 22 H 1S 0.05446 -0.00002 -0.02905 0.00004 -0.01539 187 2S -0.30234 -0.00003 -0.22083 0.00012 -0.13176 188 23 H 1S 0.02870 0.00001 0.11741 -0.00018 0.04441 189 2S -0.41107 0.00037 1.47354 -0.00225 0.62605 61 62 63 64 65 V V V V V Eigenvalues -- 0.24911 0.30439 0.31363 0.32661 0.37013 1 1 C 1S 0.04250 0.02518 0.01173 0.00098 0.00753 2 2S -0.04865 -0.02439 -0.00762 -0.00882 0.00488 3 2PX 0.03222 0.14627 0.02901 -0.00401 -0.01005 4 2PY 0.32591 -0.14211 -0.07088 -0.06985 0.01893 5 2PZ 0.12541 0.20189 0.02871 0.00685 0.05846 6 3S -0.69602 -0.42806 -0.49235 -0.01344 -0.20469 7 3PX 0.14470 0.58961 -0.15308 -0.00247 -0.00988 8 3PY 1.37298 -0.47685 -0.29433 -0.28789 0.14401 9 3PZ 0.45291 0.90133 0.04773 0.03163 0.24732 10 4XX -0.01494 0.00163 -0.00573 0.00480 0.00054 11 4YY 0.02628 -0.00809 0.01240 -0.00498 0.00126 12 4ZZ -0.00596 0.01032 -0.00591 -0.00218 0.00274 13 4XY 0.00264 0.00241 0.00662 0.00051 -0.00136 14 4XZ -0.00093 0.01343 -0.00628 0.00208 -0.01221 15 4YZ 0.00508 0.00511 -0.02349 -0.00168 0.00199 16 2 C 1S 0.00500 -0.05454 0.04998 -0.01184 -0.00111 17 2S 0.01912 0.06378 -0.05075 0.01460 -0.03164 18 2PX 0.03123 -0.03918 0.16616 -0.08605 -0.01369 19 2PY -0.04686 -0.04791 0.13043 0.02962 0.00225 20 2PZ -0.03008 0.15547 0.17490 0.02958 0.00025 21 3S -0.41574 1.37331 -1.44357 0.20251 0.12307 22 3PX 0.26622 -0.06141 1.06996 0.07173 0.13178 23 3PY -0.13605 -0.13781 0.86048 0.07377 -0.14631 24 3PZ 0.13972 0.67890 1.01287 0.10894 0.14453 25 4XX 0.00287 -0.00927 0.01015 0.00493 0.00617 26 4YY -0.00718 0.02213 -0.00264 -0.00405 -0.00162 27 4ZZ 0.00574 -0.01853 -0.00221 -0.00470 -0.00847 28 4XY 0.01179 0.01093 0.01299 0.00593 -0.00776 29 4XZ 0.00618 -0.01088 0.00237 0.00062 0.00587 30 4YZ 0.01997 0.01500 0.01317 -0.00467 0.00688 31 3 C 1S -0.00503 0.05462 0.04988 0.01182 0.00112 32 2S -0.01908 -0.06387 -0.05066 -0.01455 0.03161 33 2PX -0.03120 0.03943 0.16616 0.08592 0.01373 34 2PY -0.04676 -0.04824 -0.13020 0.02970 0.00216 35 2PZ 0.03009 -0.15513 0.17521 -0.02972 -0.00021 36 3S 0.41633 -1.37569 -1.44091 -0.20173 -0.12325 37 3PX -0.26620 0.06314 1.06972 -0.07258 -0.13148 38 3PY -0.13579 -0.13966 -0.85925 0.07428 -0.14658 39 3PZ -0.13959 -0.67707 1.01435 -0.10961 -0.14425 40 4XX -0.00288 0.00929 0.01014 -0.00492 -0.00617 41 4YY 0.00720 -0.02212 -0.00262 0.00404 0.00163 42 4ZZ -0.00576 0.01850 -0.00223 0.00470 0.00846 43 4XY 0.01179 0.01093 -0.01300 0.00593 -0.00777 44 4XZ -0.00620 0.01088 0.00236 -0.00062 -0.00587 45 4YZ 0.01996 0.01501 -0.01319 -0.00466 0.00688 46 4 C 1S -0.04245 -0.02515 0.01177 -0.00099 -0.00753 47 2S 0.04858 0.02438 -0.00763 0.00884 -0.00491 48 2PX -0.03247 -0.14621 0.02931 0.00404 0.00996 49 2PY 0.32591 -0.14214 0.07117 -0.06990 0.01887 50 2PZ -0.12558 -0.20175 0.02895 -0.00682 -0.05844 51 3S 0.69512 0.42704 -0.49310 0.01385 0.20456 52 3PX -0.14568 -0.58986 -0.15182 0.00272 0.00968 53 3PY 1.37290 -0.47700 0.29517 -0.28813 0.14395 54 3PZ -0.45347 -0.90090 0.04901 -0.03152 -0.24735 55 4XX 0.01494 -0.00165 -0.00572 -0.00479 -0.00054 56 4YY -0.02628 0.00812 0.01240 0.00497 -0.00126 57 4ZZ 0.00596 -0.01033 -0.00591 0.00218 -0.00275 58 4XY 0.00264 0.00238 -0.00663 0.00051 -0.00135 59 4XZ 0.00094 -0.01345 -0.00626 -0.00208 0.01220 60 4YZ 0.00509 0.00514 0.02347 -0.00170 0.00198 61 5 H 1S -0.05912 0.00897 -0.03397 0.01519 -0.03028 62 2S -0.65839 -0.47069 0.15220 0.11676 -0.11279 63 6 H 1S -0.03649 -0.01805 -0.04192 0.00552 0.02146 64 2S -0.53292 0.09850 0.07663 0.09632 -0.19826 65 7 H 1S 0.05923 -0.00899 -0.03394 -0.01517 0.03025 66 2S 0.65937 0.47103 0.15119 -0.11700 0.11301 67 8 H 1S 0.03641 0.01795 -0.04196 -0.00549 -0.02144 68 2S 0.53290 -0.09826 0.07712 -0.09635 0.19813 69 9 C 1S 0.00707 0.00782 -0.00107 0.02272 -0.11316 70 2S 0.00514 -0.00679 -0.00359 0.00748 0.12506 71 2PX 0.02777 -0.03856 -0.00293 0.12825 0.15944 72 2PY 0.04319 -0.00893 -0.00510 0.24087 -0.14943 73 2PZ -0.00629 0.05667 0.01925 0.08463 0.22709 74 3S -0.28475 -0.09047 -0.02143 -1.25376 2.60197 75 3PX 0.05058 -0.02078 -0.03786 0.70785 1.07771 76 3PY 0.29435 -0.17654 -0.01984 1.79291 -1.76978 77 3PZ -0.02152 0.08869 -0.02243 0.29460 0.98317 78 4XX -0.00157 -0.00080 -0.00318 -0.00393 0.00537 79 4YY 0.00600 0.00273 0.00031 0.02512 -0.02343 80 4ZZ -0.00244 0.00104 0.00005 -0.00402 0.01367 81 4XY 0.00176 0.00143 -0.00388 0.00482 -0.00226 82 4XZ -0.00086 0.00203 0.00058 -0.01351 -0.01116 83 4YZ 0.00089 0.00267 0.00371 -0.00094 0.00424 84 10 H 1S -0.00773 0.01322 -0.01280 -0.02440 -0.06636 85 2S -0.09424 0.28190 0.02626 -0.34205 0.96136 86 11 C 1S -0.00706 -0.00782 -0.00109 -0.02273 0.11316 87 2S -0.00513 0.00676 -0.00359 -0.00745 -0.12509 88 2PX -0.02772 0.03854 -0.00302 -0.12830 -0.15943 89 2PY 0.04316 -0.00895 0.00531 0.24080 -0.14957 90 2PZ 0.00625 -0.05663 0.01933 -0.08472 -0.22705 91 3S 0.28465 0.09037 -0.02018 1.25390 -2.60193 92 3PX -0.05068 0.02076 -0.03806 -0.70824 -1.07728 93 3PY 0.29441 -0.17648 0.02163 1.79256 -1.77038 94 3PZ 0.02136 -0.08867 -0.02225 -0.29516 -0.98246 95 4XX 0.00157 0.00079 -0.00318 0.00393 -0.00536 96 4YY -0.00600 -0.00273 0.00029 -0.02511 0.02342 97 4ZZ 0.00244 -0.00104 0.00006 0.00402 -0.01367 98 4XY 0.00177 0.00144 0.00387 0.00483 -0.00227 99 4XZ 0.00086 -0.00204 0.00059 0.01351 0.01115 100 4YZ 0.00090 0.00266 -0.00372 -0.00091 0.00423 101 12 H 1S 0.00774 -0.01324 -0.01277 0.02445 0.06638 102 2S 0.09423 -0.28177 0.02714 0.34198 -0.96143 103 13 H 1S 0.04858 -0.09265 -0.02673 0.01844 -0.00912 104 2S -0.14682 0.07427 -0.43573 0.18378 -0.11054 105 14 H 1S -0.04857 0.09260 -0.02693 -0.01844 0.00915 106 2S 0.14703 -0.07500 -0.43576 -0.18342 0.11036 107 15 C 1S 0.00769 0.04913 -0.06119 -0.00225 0.00127 108 2S -0.01976 -0.05117 0.03530 -0.00790 -0.02211 109 2PX -0.06485 -0.02927 0.10791 -0.06935 -0.02060 110 2PY -0.01808 -0.19976 -0.04466 0.03382 0.03085 111 2PZ -0.15618 0.04058 0.10437 0.05965 -0.00493 112 3S -0.13983 -1.39614 1.97852 -0.08283 0.13830 113 3PX -0.36006 0.00235 0.90314 -0.13346 -0.04287 114 3PY -0.17730 -1.37885 -0.73063 -0.09833 0.22927 115 3PZ -0.57685 0.29946 0.79004 -0.00038 0.03201 116 4XX -0.00610 -0.00239 -0.01764 0.01091 0.00253 117 4YY 0.00103 0.02470 0.00741 -0.01043 -0.00337 118 4ZZ 0.00482 -0.01758 -0.00117 -0.00623 -0.00019 119 4XY 0.00240 -0.00352 0.02269 0.00381 -0.00019 120 4XZ -0.00234 -0.01441 -0.01145 -0.00795 -0.00114 121 4YZ 0.00641 0.00071 0.02428 -0.00020 0.00159 122 16 H 1S -0.00070 -0.06441 0.08436 -0.04225 -0.00083 123 2S -0.70191 -0.13167 0.19507 -0.06222 0.05947 124 17 C 1S -0.00768 -0.04923 -0.06112 0.00229 -0.00129 125 2S 0.01971 0.05124 0.03522 0.00789 0.02214 126 2PX 0.06476 0.02949 0.10789 0.06930 0.02060 127 2PY -0.01795 -0.19971 0.04510 0.03376 0.03084 128 2PZ 0.15612 -0.04025 0.10444 -0.05974 0.00494 129 3S 0.13966 1.39944 1.97647 0.08152 -0.13788 130 3PX 0.35977 -0.00070 0.90331 0.13293 0.04307 131 3PY -0.17692 -1.37783 0.73363 -0.09882 0.22946 132 3PZ 0.57672 -0.29723 0.79045 -0.00009 -0.03197 133 4XX 0.00610 0.00235 -0.01765 -0.01091 -0.00253 134 4YY -0.00104 -0.02469 0.00743 0.01043 0.00339 135 4ZZ -0.00483 0.01758 -0.00116 0.00623 0.00019 136 4XY 0.00241 -0.00354 -0.02269 0.00383 -0.00020 137 4XZ 0.00234 0.01439 -0.01145 0.00795 0.00113 138 4YZ 0.00641 0.00071 -0.02428 -0.00018 0.00158 139 18 H 1S 0.00070 0.06455 0.08426 0.04220 0.00088 140 2S 0.70160 0.13203 0.19506 0.06211 -0.05943 141 19 O 1S -0.00215 0.00066 -0.00132 -0.01839 -0.04211 142 2S 0.00238 -0.01329 -0.02277 0.05334 0.03820 143 2PX 0.01731 0.03932 0.03676 -0.18590 -0.17938 144 2PY 0.00805 0.02600 0.03320 -0.08125 0.01772 145 2PZ -0.03257 0.00825 -0.01289 -0.15777 -0.16682 146 3S 0.00761 0.01963 0.09567 0.17049 0.92163 147 3PX -0.01093 0.04489 0.00239 -0.44728 -0.39741 148 3PY -0.01775 0.03115 0.03082 -0.21327 0.29174 149 3PZ -0.04119 0.04890 -0.00690 -0.41038 -0.27640 150 4XX -0.00245 -0.00765 -0.00358 0.00469 -0.02430 151 4YY -0.00398 -0.00387 -0.00885 -0.00902 0.00078 152 4ZZ 0.00188 0.00046 -0.01007 0.00492 -0.01832 153 4XY -0.00587 0.00003 0.00148 -0.02044 0.02166 154 4XZ -0.00770 -0.00505 -0.00142 0.00122 0.01203 155 4YZ -0.00537 -0.00457 -0.00267 -0.01789 0.01720 156 20 O 1S 0.00212 -0.00067 -0.00131 0.01839 0.04211 157 2S -0.00233 0.01326 -0.02282 -0.05335 -0.03817 158 2PX -0.01724 -0.03925 0.03693 0.18589 0.17938 159 2PY 0.00792 0.02592 -0.03332 -0.08109 0.01778 160 2PZ 0.03255 -0.00829 -0.01280 0.15784 0.16682 161 3S -0.00720 -0.01941 0.09585 -0.17061 -0.92170 162 3PX 0.01102 -0.04490 0.00268 0.44736 0.39734 163 3PY -0.01800 0.03104 -0.03108 -0.21299 0.29195 164 3PZ 0.04116 -0.04892 -0.00662 0.41052 0.27632 165 4XX 0.00244 0.00765 -0.00361 -0.00468 0.02429 166 4YY 0.00396 0.00385 -0.00885 0.00901 -0.00077 167 4ZZ -0.00187 -0.00048 -0.01009 -0.00491 0.01832 168 4XY -0.00586 0.00003 -0.00150 -0.02044 0.02167 169 4XZ 0.00772 0.00505 -0.00143 -0.00121 -0.01205 170 4YZ -0.00537 -0.00457 0.00267 -0.01790 0.01720 171 21 C 1S 0.00001 0.00001 0.00678 0.00000 0.00000 172 2S -0.00003 -0.00004 -0.02252 0.00002 -0.00003 173 2PX 0.00007 0.00001 -0.00887 -0.00001 0.00008 174 2PY 0.09123 0.07178 -0.00004 -0.03525 -0.31611 175 2PZ 0.00015 0.00001 0.02875 -0.00004 0.00010 176 3S 0.00018 -0.00003 -0.05184 -0.00009 0.00009 177 3PX 0.00011 0.00006 0.03584 0.00018 -0.00006 178 3PY -0.07853 0.09349 -0.00039 -0.95939 0.10067 179 3PZ 0.00054 0.00006 0.05970 0.00009 0.00004 180 4XX 0.00001 0.00000 -0.00469 0.00000 0.00000 181 4YY 0.00001 0.00001 0.00334 -0.00001 0.00000 182 4ZZ -0.00002 0.00000 0.00191 0.00000 0.00000 183 4XY 0.00725 0.00631 -0.00001 -0.00644 -0.01097 184 4XZ 0.00000 0.00000 0.00287 0.00000 0.00000 185 4YZ 0.00157 0.00332 -0.00001 -0.00987 -0.01510 186 22 H 1S 0.00003 -0.00001 -0.01419 0.00000 0.00000 187 2S -0.00003 -0.00001 0.04273 -0.00003 0.00001 188 23 H 1S -0.00006 0.00001 0.00722 0.00000 -0.00002 189 2S -0.00078 -0.00010 -0.06129 0.00016 -0.00014 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 0.05781 -0.00520 -0.00860 0.00042 0.00109 2 2S 0.02159 -0.06906 0.00008 0.06018 0.00094 3 2PX -0.01443 -0.16211 0.01037 0.07793 0.21385 4 2PY -0.02794 0.05315 -0.18916 -0.29516 -0.02141 5 2PZ 0.08584 0.16445 0.15381 0.04041 -0.00806 6 3S -1.82661 0.05272 0.03529 -0.21151 0.08719 7 3PX 0.50867 0.23954 -0.06418 -0.13894 -0.28031 8 3PY 0.40677 -0.05020 -1.14310 0.30703 0.05951 9 3PZ 1.62422 -0.14314 0.40090 -0.03710 -0.01692 10 4XX -0.01908 -0.00218 -0.00424 -0.01283 0.00772 11 4YY -0.00214 -0.01655 -0.00721 0.06122 0.00629 12 4ZZ 0.02746 -0.00828 0.01037 -0.03540 -0.00313 13 4XY -0.00208 -0.02136 0.00247 0.01221 0.02781 14 4XZ 0.01027 -0.02764 -0.02009 -0.00821 0.04329 15 4YZ 0.00176 0.01509 -0.00794 0.01220 -0.00195 16 2 C 1S -0.08006 0.00721 0.04116 -0.00014 -0.00066 17 2S 0.05677 -0.09493 0.01175 0.02356 -0.13252 18 2PX 0.11021 -0.04988 0.05338 -0.24896 0.09735 19 2PY -0.12919 0.06152 0.05978 0.00798 0.00599 20 2PZ 0.14491 -0.02290 0.19029 -0.19384 0.07372 21 3S 2.35136 0.00898 -2.13731 0.15052 -0.00461 22 3PX -0.28433 0.03889 1.64558 0.47682 -0.05957 23 3PY -1.87564 -0.04124 0.91974 0.00702 0.10305 24 3PZ 0.57211 0.19396 1.79580 0.34685 -0.17723 25 4XX -0.00039 -0.00235 0.02197 0.01141 -0.00869 26 4YY -0.00202 0.01231 -0.00824 -0.00912 -0.00644 27 4ZZ 0.00843 -0.02265 -0.01414 -0.01044 -0.00569 28 4XY -0.01699 -0.01244 0.00695 0.02815 -0.01019 29 4XZ 0.01031 -0.00885 0.01369 0.01363 -0.02764 30 4YZ -0.00522 0.01334 0.01283 0.02802 -0.00002 31 3 C 1S 0.08006 0.00724 -0.04115 -0.00012 -0.00066 32 2S -0.05678 -0.09491 -0.01177 0.02362 -0.13254 33 2PX -0.11026 -0.04985 -0.05374 -0.24896 0.09737 34 2PY -0.12931 -0.06154 0.05964 -0.00818 -0.00593 35 2PZ -0.14483 -0.02266 -0.19049 -0.19361 0.07373 36 3S -2.35142 0.00728 2.13753 0.14905 -0.00483 37 3PX 0.28458 0.04022 -1.64554 0.47818 -0.05960 38 3PY -1.87591 0.04063 0.91831 -0.00729 -0.10337 39 3PZ -0.57080 0.19536 -1.79600 0.34831 -0.17710 40 4XX 0.00040 -0.00234 -0.02196 0.01144 -0.00869 41 4YY 0.00201 0.01229 0.00826 -0.00916 -0.00645 42 4ZZ -0.00843 -0.02264 0.01410 -0.01042 -0.00569 43 4XY -0.01699 0.01243 0.00692 -0.02815 0.01017 44 4XZ -0.01029 -0.00885 -0.01369 0.01367 -0.02766 45 4YZ -0.00524 -0.01339 0.01280 -0.02802 0.00002 46 4 C 1S -0.05782 -0.00519 0.00859 0.00041 0.00109 47 2S -0.02158 -0.06911 -0.00010 0.06025 0.00095 48 2PX 0.01439 -0.16206 -0.01033 0.07789 0.21393 49 2PY -0.02795 -0.05302 -0.18916 0.29541 0.02151 50 2PZ -0.08584 0.16466 -0.15349 0.04037 -0.00807 51 3S 1.82651 0.05280 -0.03523 -0.21173 0.08723 52 3PX -0.50907 0.23948 0.06448 -0.13882 -0.28038 53 3PY 0.40570 0.05102 -1.14344 -0.30616 -0.05956 54 3PZ -1.62434 -0.14285 -0.40053 -0.03639 -0.01688 55 4XX 0.01906 -0.00221 0.00426 -0.01283 0.00775 56 4YY 0.00216 -0.01655 0.00721 0.06119 0.00627 57 4ZZ -0.02746 -0.00825 -0.01041 -0.03536 -0.00313 58 4XY -0.00209 0.02135 0.00247 -0.01225 -0.02779 59 4XZ -0.01030 -0.02767 0.02005 -0.00821 0.04330 60 4YZ 0.00174 -0.01509 -0.00796 -0.01225 0.00196 61 5 H 1S -0.05306 -0.08390 -0.07746 -0.02358 0.14632 62 2S -0.17290 -0.08890 0.11357 0.07977 0.02151 63 6 H 1S -0.05926 0.13984 0.06622 -0.02978 -0.17008 64 2S -0.28286 -0.06695 -0.03731 0.04888 0.06075 65 7 H 1S 0.05308 -0.08398 0.07744 -0.02367 0.14629 66 2S 0.17286 -0.08896 -0.11364 0.07987 0.02161 67 8 H 1S 0.05923 0.13989 -0.06612 -0.02974 -0.17006 68 2S 0.28291 -0.06706 0.03728 0.04886 0.06075 69 9 C 1S 0.00851 -0.00397 0.00859 0.00100 -0.02783 70 2S -0.00021 -0.21682 -0.06377 -0.08094 -0.01545 71 2PX -0.01229 0.05400 -0.10265 -0.19432 0.16416 72 2PY 0.01552 0.31636 -0.06951 -0.02019 0.20529 73 2PZ 0.02134 0.10334 -0.11315 0.10958 0.29653 74 3S -0.24230 0.06143 0.06710 0.02924 0.07307 75 3PX 0.06029 -0.04796 -0.10785 0.22594 -0.16269 76 3PY 0.09734 -0.42472 -0.15087 -0.02414 -0.19076 77 3PZ -0.03029 -0.22569 -0.09973 -0.13176 -0.32430 78 4XX -0.00107 0.00758 -0.00261 -0.00457 0.00941 79 4YY 0.00313 -0.07466 -0.00909 -0.00698 -0.01799 80 4ZZ -0.00219 0.02590 0.00883 -0.00178 -0.03213 81 4XY 0.00293 0.00273 -0.00244 0.01434 -0.02750 82 4XZ -0.00122 -0.02770 0.00469 -0.00535 -0.02620 83 4YZ 0.00143 0.00265 0.00130 0.02036 0.00775 84 10 H 1S 0.00190 -0.07816 0.02186 -0.08488 -0.19785 85 2S 0.07239 -0.02449 -0.02995 0.08766 -0.04188 86 11 C 1S -0.00851 -0.00399 -0.00860 0.00103 -0.02781 87 2S 0.00015 -0.21676 0.06356 -0.08107 -0.01555 88 2PX 0.01224 0.05405 0.10257 -0.19449 0.16421 89 2PY 0.01547 -0.31626 -0.06967 0.02024 -0.20518 90 2PZ -0.02137 0.10353 0.11336 0.10939 0.29646 91 3S 0.24223 0.06180 -0.06704 0.02881 0.07267 92 3PX -0.06029 -0.04819 0.10800 0.22587 -0.16307 93 3PY 0.09746 0.42514 -0.15045 0.02381 0.19026 94 3PZ 0.03022 -0.22599 0.09950 -0.13185 -0.32434 95 4XX 0.00106 0.00757 0.00261 -0.00457 0.00939 96 4YY -0.00314 -0.07467 0.00903 -0.00701 -0.01798 97 4ZZ 0.00220 0.02591 -0.00882 -0.00175 -0.03213 98 4XY 0.00293 -0.00271 -0.00245 -0.01434 0.02750 99 4XZ 0.00122 -0.02770 -0.00471 -0.00533 -0.02621 100 4YZ 0.00143 -0.00263 0.00127 -0.02036 -0.00775 101 12 H 1S -0.00191 -0.07816 -0.02202 -0.08482 -0.19782 102 2S -0.07235 -0.02436 0.03005 0.08749 -0.04204 103 13 H 1S 0.08373 0.07548 0.03354 -0.01003 -0.02088 104 2S -0.74065 0.00032 0.21701 -0.02513 -0.07777 105 14 H 1S -0.08374 0.07552 -0.03348 -0.01002 -0.02083 106 2S 0.74071 0.00045 -0.21704 -0.02498 -0.07769 107 15 C 1S -0.09298 -0.00202 0.03356 -0.00380 -0.00425 108 2S 0.03028 -0.05807 -0.01632 0.06492 -0.33226 109 2PX 0.04079 -0.09827 -0.16366 0.12713 -0.08379 110 2PY 0.15077 -0.04982 0.22058 -0.24800 -0.03592 111 2PZ 0.11607 0.12620 -0.11088 0.13677 -0.06442 112 3S 3.56310 0.19143 -1.45028 -0.00046 0.36908 113 3PX 1.02297 0.08418 -1.81205 -0.14095 0.06510 114 3PY 2.25683 -0.03387 1.70939 0.36829 0.01929 115 3PZ 1.26210 -0.11743 -1.45191 -0.15578 0.07966 116 4XX 0.00255 0.00696 0.01396 0.01030 -0.00993 117 4YY -0.00685 -0.00881 -0.02037 -0.02339 -0.04661 118 4ZZ 0.00742 -0.00206 -0.00209 0.01749 -0.01514 119 4XY -0.00892 0.00697 0.00316 -0.01908 0.00375 120 4XZ 0.00499 -0.00170 0.00252 0.01944 -0.03193 121 4YZ -0.00824 0.00592 0.00460 -0.01974 0.00082 122 16 H 1S -0.04077 0.00358 0.03605 -0.01154 -0.07764 123 2S 1.03649 -0.07825 -0.42440 0.04218 -0.04257 124 17 C 1S 0.09297 -0.00200 -0.03356 -0.00378 -0.00424 125 2S -0.03023 -0.05808 0.01627 0.06490 -0.33222 126 2PX -0.04081 -0.09840 0.16367 0.12696 -0.08381 127 2PY 0.15066 0.04972 0.22096 0.24788 0.03589 128 2PZ -0.11611 0.12607 0.11095 0.13653 -0.06440 129 3S -3.56307 0.19039 1.45025 -0.00128 0.36876 130 3PX -1.02306 0.08277 1.81164 -0.14226 0.06493 131 3PY 2.25594 0.03232 1.71006 -0.36994 -0.01912 132 3PZ -1.26360 -0.11854 1.45051 -0.15663 0.07948 133 4XX -0.00255 0.00697 -0.01395 0.01031 -0.00993 134 4YY 0.00685 -0.00883 0.02033 -0.02339 -0.04661 135 4ZZ -0.00742 -0.00206 0.00211 0.01746 -0.01514 136 4XY -0.00892 -0.00697 0.00317 0.01909 -0.00377 137 4XZ -0.00498 -0.00169 -0.00250 0.01943 -0.03192 138 4YZ -0.00824 -0.00592 0.00461 0.01977 -0.00080 139 18 H 1S 0.04075 0.00361 -0.03609 -0.01154 -0.07764 140 2S -1.03641 -0.07851 0.42433 0.04190 -0.04268 141 19 O 1S 0.00185 0.01080 0.00849 -0.00175 0.01451 142 2S -0.02439 0.05185 0.01338 -0.03065 -0.13476 143 2PX 0.04317 0.06606 0.01181 -0.02349 -0.00450 144 2PY 0.02800 0.08564 -0.04243 0.07270 -0.11346 145 2PZ -0.01784 0.04849 0.07975 0.00504 0.13823 146 3S -0.02133 -0.49412 -0.13236 0.07018 0.26392 147 3PX -0.00352 -0.04418 0.11383 -0.07306 -0.06770 148 3PY -0.01734 -0.33908 0.01443 -0.01392 0.01196 149 3PZ -0.00914 -0.00440 0.06746 0.07315 0.03806 150 4XX -0.00512 0.05359 0.01307 -0.00815 -0.01020 151 4YY -0.01150 -0.05526 0.01112 -0.01385 -0.02060 152 4ZZ -0.00653 0.04799 0.01701 -0.02073 -0.02282 153 4XY -0.00422 -0.02182 -0.00796 0.01259 -0.00405 154 4XZ -0.00977 -0.01919 0.01773 -0.01581 0.03914 155 4YZ -0.00900 -0.02332 0.00248 0.00083 -0.00755 156 20 O 1S -0.00186 0.01080 -0.00848 -0.00173 0.01452 157 2S 0.02440 0.05186 -0.01340 -0.03067 -0.13477 158 2PX -0.04319 0.06610 -0.01174 -0.02344 -0.00455 159 2PY 0.02800 -0.08564 -0.04261 -0.07262 0.11360 160 2PZ 0.01784 0.04852 -0.07969 0.00518 0.13824 161 3S 0.02135 -0.49425 0.13213 0.07018 0.26392 162 3PX 0.00347 -0.04422 -0.11393 -0.07291 -0.06759 163 3PY -0.01732 0.33902 0.01463 0.01395 -0.01194 164 3PZ 0.00915 -0.00446 -0.06743 0.07321 0.03817 165 4XX 0.00513 0.05357 -0.01304 -0.00812 -0.01019 166 4YY 0.01149 -0.05524 -0.01117 -0.01385 -0.02059 167 4ZZ 0.00653 0.04799 -0.01700 -0.02072 -0.02282 168 4XY -0.00422 0.02185 -0.00797 -0.01260 0.00405 169 4XZ 0.00977 -0.01921 -0.01775 -0.01577 0.03916 170 4YZ -0.00900 0.02336 0.00249 -0.00084 0.00755 171 21 C 1S 0.00001 0.01004 0.00001 0.00756 -0.01608 172 2S -0.00005 -0.36574 -0.00012 -0.00679 0.09781 173 2PX 0.00002 0.37676 0.00006 -0.13858 -0.29025 174 2PY 0.10842 0.00006 0.00495 0.00007 0.00009 175 2PZ -0.00005 0.31865 0.00013 0.05633 0.03614 176 3S 0.00003 0.91964 0.00027 -0.07154 -0.12221 177 3PX 0.00003 -0.79814 -0.00013 0.39753 0.43608 178 3PY -0.12641 -0.00024 0.10563 -0.00015 -0.00021 179 3PZ -0.00002 -0.71000 -0.00029 -0.12308 -0.34489 180 4XX 0.00000 -0.01088 -0.00002 -0.02611 -0.03732 181 4YY 0.00000 0.03632 0.00002 0.00515 0.00494 182 4ZZ 0.00000 -0.01436 0.00001 0.02864 0.01859 183 4XY 0.00484 -0.00002 -0.00375 0.00001 0.00000 184 4XZ 0.00000 -0.01528 0.00001 0.01363 -0.00823 185 4YZ 0.00822 -0.00001 -0.00878 0.00001 0.00001 186 22 H 1S 0.00000 0.05636 -0.00004 -0.11195 -0.15007 187 2S -0.00004 0.05056 0.00001 -0.09422 -0.07485 188 23 H 1S 0.00002 0.03695 0.00004 0.07920 0.08972 189 2S 0.00007 0.00399 0.00005 0.07710 0.24468 71 72 73 74 75 V V V V V Eigenvalues -- 0.52316 0.54653 0.54787 0.54866 0.56891 1 1 C 1S 0.00316 0.00387 0.00069 0.00096 0.00265 2 2S -0.11647 -0.04257 -0.06237 0.09958 -0.11669 3 2PX 0.01454 0.10510 0.06538 -0.23169 0.04351 4 2PY -0.07431 0.07342 0.19341 -0.06747 -0.05808 5 2PZ 0.27283 0.11175 0.09951 -0.27052 0.16947 6 3S 0.15270 0.28546 -0.17424 -0.21779 0.56066 7 3PX 0.00038 0.04645 -0.11848 0.26063 -0.31110 8 3PY 0.04450 -0.15907 -0.25245 0.11934 -0.31019 9 3PZ -0.32961 -0.08405 -0.06084 0.35078 -0.42710 10 4XX 0.00288 -0.01001 0.02650 -0.03037 0.00336 11 4YY -0.00476 0.00948 -0.04680 0.02855 -0.00366 12 4ZZ -0.01541 0.00899 -0.00723 0.01710 0.00005 13 4XY -0.00626 -0.00241 0.02252 -0.01523 0.00001 14 4XZ -0.02146 0.00650 0.00214 -0.01425 0.01262 15 4YZ 0.00577 -0.00430 0.03309 0.01492 -0.00833 16 2 C 1S 0.00899 -0.00573 -0.00061 0.00296 0.01425 17 2S -0.00223 0.04233 -0.05154 -0.00472 -0.08408 18 2PX 0.10651 0.08854 -0.06839 -0.10174 0.31265 19 2PY -0.03807 -0.07559 0.15389 0.08934 -0.03784 20 2PZ -0.12376 0.08045 -0.04271 0.04495 0.10969 21 3S -0.34146 -0.12888 0.16584 0.27646 -1.12958 22 3PX -0.14077 -0.16569 0.18533 0.04918 -0.10030 23 3PY 0.32873 0.13280 -0.27178 -0.41206 0.75575 24 3PZ 0.35685 0.01496 0.02058 -0.03769 0.21540 25 4XX 0.01346 0.00394 -0.02918 0.00052 0.00196 26 4YY 0.01942 -0.00501 0.05567 -0.00768 -0.01822 27 4ZZ -0.02601 0.00250 -0.03667 0.01718 -0.00647 28 4XY 0.00178 0.00196 0.00012 -0.01282 -0.00481 29 4XZ -0.01482 -0.00895 -0.00286 0.02602 -0.04072 30 4YZ 0.03556 0.01213 -0.01241 -0.01927 0.02386 31 3 C 1S 0.00900 0.00574 -0.00059 0.00295 -0.01427 32 2S -0.00226 -0.04207 -0.05181 -0.00467 0.08406 33 2PX 0.10649 -0.08813 -0.06899 -0.10187 -0.31243 34 2PY 0.03798 -0.07468 -0.15437 -0.08934 -0.03796 35 2PZ -0.12384 -0.08013 -0.04317 0.04505 -0.10968 36 3S -0.34187 0.12790 0.16696 0.27666 1.12968 37 3PX -0.14052 0.16470 0.18627 0.04912 0.09964 38 3PY -0.32874 0.13100 0.27285 0.41219 0.75591 39 3PZ 0.35726 -0.01532 0.02028 -0.03824 -0.21595 40 4XX 0.01347 -0.00378 -0.02920 0.00052 -0.00196 41 4YY 0.01938 0.00468 0.05571 -0.00764 0.01825 42 4ZZ -0.02597 -0.00228 -0.03671 0.01716 0.00643 43 4XY -0.00180 0.00195 -0.00012 0.01283 -0.00475 44 4XZ -0.01482 0.00896 -0.00281 0.02602 0.04071 45 4YZ -0.03560 0.01205 0.01241 0.01931 0.02384 46 4 C 1S 0.00316 -0.00389 0.00066 0.00096 -0.00264 47 2S -0.11652 0.04297 -0.06209 0.09958 0.11666 48 2PX 0.01452 -0.10532 0.06481 -0.23195 -0.04363 49 2PY 0.07448 0.07438 -0.19281 0.06727 -0.05793 50 2PZ 0.27277 -0.11237 0.09902 -0.27056 -0.16936 51 3S 0.15284 -0.28443 -0.17617 -0.21790 -0.56033 52 3PX 0.00036 -0.04598 -0.11881 0.26079 0.31157 53 3PY -0.04459 -0.16039 0.25123 -0.11922 -0.31032 54 3PZ -0.32971 0.08447 -0.06054 0.35083 0.42723 55 4XX 0.00287 0.00988 0.02657 -0.03038 -0.00340 56 4YY -0.00477 -0.00922 -0.04692 0.02854 0.00369 57 4ZZ -0.01541 -0.00896 -0.00725 0.01712 -0.00003 58 4XY 0.00625 -0.00231 -0.02250 0.01519 0.00001 59 4XZ -0.02148 -0.00648 0.00209 -0.01422 -0.01262 60 4YZ -0.00578 -0.00408 -0.03309 -0.01493 -0.00834 61 5 H 1S -0.00179 -0.01482 0.15796 -0.13176 0.08354 62 2S -0.01814 -0.15942 0.00802 0.10846 0.22186 63 6 H 1S 0.06261 -0.00719 0.06166 0.05821 -0.06037 64 2S -0.05189 0.04586 -0.01750 -0.02808 -0.01690 65 7 H 1S -0.00179 0.01401 0.15797 -0.13173 -0.08364 66 2S -0.01814 0.15939 0.00904 0.10868 -0.22206 67 8 H 1S 0.06265 0.00665 0.06178 0.05813 0.06039 68 2S -0.05186 -0.04566 -0.01784 -0.02813 0.01683 69 9 C 1S -0.00943 0.04598 -0.00640 -0.02135 -0.01977 70 2S 0.01701 -0.04416 -0.16632 0.00629 0.08458 71 2PX 0.33514 0.14794 -0.28982 0.00028 0.43686 72 2PY 0.06247 0.17976 0.13169 0.18691 0.07042 73 2PZ -0.13088 -0.03246 0.02793 0.07931 0.05744 74 3S -0.14359 -1.08396 0.00551 -0.13932 0.12597 75 3PX -0.40232 -0.68569 0.53829 0.14373 -0.89814 76 3PY -0.19229 0.72535 -0.37700 -0.35696 -0.13518 77 3PZ 0.17630 -0.27258 0.15161 -0.03035 -0.07767 78 4XX -0.02495 -0.00940 -0.00443 0.00144 -0.01655 79 4YY 0.00106 0.02177 -0.03077 -0.00940 0.00731 80 4ZZ 0.00252 -0.01001 0.01537 -0.00801 -0.02193 81 4XY -0.02335 -0.01340 0.04765 0.00804 0.00654 82 4XZ -0.01117 0.01149 -0.01516 -0.02023 -0.02834 83 4YZ -0.02613 -0.01531 0.00182 0.00882 -0.00057 84 10 H 1S 0.09121 0.08750 0.00313 -0.12367 -0.04082 85 2S 0.08656 -0.39235 0.31091 0.18666 -0.03417 86 11 C 1S -0.00945 -0.04594 -0.00667 -0.02137 0.01977 87 2S 0.01705 0.04513 -0.16612 0.00634 -0.08458 88 2PX 0.33510 -0.14644 -0.29085 0.00017 -0.43674 89 2PY -0.06247 0.18055 -0.13061 -0.18673 0.07029 90 2PZ -0.13085 0.03240 0.02820 0.07945 -0.05747 91 3S -0.14316 1.08406 0.01203 -0.13906 -0.12589 92 3PX -0.40217 0.68246 0.54265 0.14402 0.89795 93 3PY 0.19265 0.72320 0.38138 0.35707 -0.13503 94 3PZ 0.17631 0.27117 0.15308 -0.03062 0.07772 95 4XX -0.02497 0.00943 -0.00435 0.00145 0.01655 96 4YY 0.00110 -0.02161 -0.03093 -0.00943 -0.00732 97 4ZZ 0.00250 0.00992 0.01543 -0.00799 0.02194 98 4XY 0.02333 -0.01312 -0.04772 -0.00804 0.00658 99 4XZ -0.01119 -0.01138 -0.01520 -0.02023 0.02834 100 4YZ 0.02613 -0.01530 -0.00189 -0.00883 -0.00052 101 12 H 1S 0.09119 -0.08759 0.00262 -0.12374 0.04094 102 2S 0.08665 0.39041 0.31327 0.18673 0.03407 103 13 H 1S 0.04051 0.05676 0.26325 -0.01674 0.11265 104 2S -0.13439 0.00662 -0.08776 0.20334 0.24344 105 14 H 1S 0.04049 -0.05832 0.26291 -0.01678 -0.11275 106 2S -0.13431 -0.00617 -0.08789 0.20331 -0.24329 107 15 C 1S -0.00607 -0.00090 0.00971 -0.00158 0.04595 108 2S -0.18005 0.02030 0.09650 0.19030 0.09131 109 2PX 0.01264 -0.01970 0.01831 -0.19934 -0.01969 110 2PY -0.18846 -0.05076 -0.00178 0.09629 -0.23828 111 2PZ 0.04497 0.03834 -0.16635 0.26762 0.07351 112 3S 0.37982 0.05754 -0.15364 -0.27925 -0.97614 113 3PX 0.09693 0.01575 -0.00263 0.05826 -0.66305 114 3PY 0.22960 0.14588 -0.03662 -0.19683 0.32605 115 3PZ -0.04075 0.00520 0.14598 -0.27080 -0.61430 116 4XX 0.01530 -0.00513 -0.00698 0.00154 -0.01361 117 4YY -0.04918 0.01485 0.01343 0.04500 0.06037 118 4ZZ 0.00329 -0.00260 0.02892 -0.01496 0.00264 119 4XY 0.00936 -0.00426 0.03018 -0.01821 -0.00514 120 4XZ -0.00371 0.00452 0.04126 -0.00943 0.03634 121 4YZ 0.00034 -0.00411 0.03192 0.00185 -0.00604 122 16 H 1S -0.01078 0.01906 0.26248 -0.05622 0.16819 123 2S -0.04791 0.06587 -0.11985 0.01364 -0.20207 124 17 C 1S -0.00606 0.00085 0.00970 -0.00159 -0.04594 125 2S -0.18005 -0.02100 0.09638 0.19029 -0.09139 126 2PX 0.01261 0.01982 0.01841 -0.19927 0.01978 127 2PY 0.18846 -0.05072 0.00131 -0.09618 -0.23849 128 2PZ 0.04483 -0.03753 -0.16652 0.26764 -0.07348 129 3S 0.37940 -0.05651 -0.15359 -0.27905 0.97597 130 3PX 0.09666 -0.01594 -0.00246 0.05839 0.66279 131 3PY -0.22963 0.14550 0.03759 0.19688 0.32675 132 3PZ -0.04083 -0.00595 0.14614 -0.27076 0.61406 133 4XX 0.01531 0.00516 -0.00695 0.00155 0.01364 134 4YY -0.04918 -0.01497 0.01328 0.04499 -0.06037 135 4ZZ 0.00329 0.00243 0.02898 -0.01496 -0.00267 136 4XY -0.00936 -0.00409 -0.03018 0.01820 -0.00517 137 4XZ -0.00371 -0.00477 0.04125 -0.00945 -0.03635 138 4YZ -0.00030 -0.00391 -0.03194 -0.00190 -0.00599 139 18 H 1S -0.01078 -0.02062 0.26231 -0.05626 -0.16824 140 2S -0.04804 -0.06514 -0.12012 0.01367 0.20198 141 19 O 1S -0.00213 0.00737 0.00121 0.00435 -0.00342 142 2S -0.13986 -0.09608 -0.01267 -0.15665 0.07784 143 2PX 0.10181 -0.02701 -0.07698 0.02789 -0.10071 144 2PY -0.15670 -0.21089 -0.03997 -0.11687 0.14943 145 2PZ -0.08787 -0.05671 -0.03774 -0.04663 -0.04625 146 3S 0.61711 0.27712 0.07905 0.56926 -0.54605 147 3PX 0.00951 0.21838 0.05085 -0.00983 -0.04135 148 3PY 0.19743 0.01605 0.02156 0.15456 -0.09894 149 3PZ -0.12206 0.25848 0.06464 0.01273 0.02114 150 4XX -0.04009 -0.02054 -0.01278 -0.03979 -0.00342 151 4YY 0.00213 0.00015 0.02102 -0.00632 0.01381 152 4ZZ -0.04401 -0.01477 -0.01029 -0.04217 -0.00358 153 4XY -0.00352 0.05386 0.01840 0.01261 -0.00366 154 4XZ 0.03598 0.01612 -0.01303 0.02832 -0.05648 155 4YZ 0.00380 0.05924 0.02268 0.01789 0.00425 156 20 O 1S -0.00213 -0.00738 0.00117 0.00435 0.00342 157 2S -0.13984 0.09625 -0.01212 -0.15659 -0.07780 158 2PX 0.10176 0.02748 -0.07680 0.02786 0.10067 159 2PY 0.15660 -0.21119 0.03878 0.11677 0.14949 160 2PZ -0.08789 0.05709 -0.03740 -0.04663 0.04622 161 3S 0.61692 -0.27796 0.07768 0.56904 0.54583 162 3PX 0.00950 -0.21869 0.04957 -0.00986 0.04141 163 3PY -0.19744 0.01614 -0.02148 -0.15452 -0.09887 164 3PZ -0.12210 -0.25881 0.06308 0.01263 -0.02112 165 4XX -0.04010 0.02062 -0.01264 -0.03976 0.00343 166 4YY 0.00213 -0.00022 0.02100 -0.00633 -0.01381 167 4ZZ -0.04400 0.01483 -0.01019 -0.04214 0.00360 168 4XY 0.00354 0.05398 -0.01810 -0.01260 -0.00362 169 4XZ 0.03596 -0.01609 -0.01308 0.02833 0.05647 170 4YZ -0.00378 0.05938 -0.02235 -0.01786 0.00428 171 21 C 1S -0.01515 0.00002 -0.00355 -0.02241 0.00000 172 2S 0.14618 -0.00045 0.13286 0.25199 -0.00005 173 2PX -0.06760 0.00069 -0.17485 -0.28180 0.00003 174 2PY -0.00028 -0.85350 -0.00250 -0.00029 0.25760 175 2PZ -0.45840 0.00096 -0.22541 -0.30907 0.00002 176 3S -0.30181 0.00079 -0.23158 -0.34987 0.00006 177 3PX 0.11480 -0.00218 0.63185 0.66278 -0.00012 178 3PY 0.00050 1.46683 0.00441 0.00062 -0.53800 179 3PZ 0.94757 -0.00275 0.72542 0.94873 -0.00016 180 4XX 0.02771 -0.00002 0.00794 0.01273 0.00000 181 4YY -0.03415 0.00007 -0.02551 -0.01970 0.00001 182 4ZZ -0.03182 0.00001 0.00563 -0.02081 -0.00001 183 4XY 0.00000 -0.04313 -0.00011 0.00000 0.03034 184 4XZ 0.00053 -0.00008 0.03053 0.01656 -0.00002 185 4YZ -0.00001 -0.05049 -0.00013 -0.00001 0.02434 186 22 H 1S 0.06053 0.00026 -0.09346 -0.06919 0.00004 187 2S 0.03877 0.00059 -0.19562 -0.13723 0.00004 188 23 H 1S -0.16529 0.00046 -0.12988 -0.23031 0.00004 189 2S -0.22752 0.00069 -0.19958 -0.31398 0.00012 76 77 78 79 80 V V V V V Eigenvalues -- 0.57934 0.60743 0.61335 0.61822 0.63630 1 1 C 1S 0.01474 0.00272 0.00444 -0.00859 -0.02528 2 2S -0.12534 -0.14554 -0.01723 -0.02002 0.23403 3 2PX 0.00933 0.09563 0.16365 0.06144 -0.07818 4 2PY -0.24627 0.04720 0.05488 0.33699 -0.31954 5 2PZ 0.33543 0.38611 0.05361 0.02715 0.01531 6 3S 0.33019 0.51288 0.01913 -0.10239 -1.00027 7 3PX 0.05106 -0.20256 -0.29589 -0.19832 0.18658 8 3PY 0.35141 0.01257 -0.17883 -0.64593 0.75661 9 3PZ -0.39519 -1.03837 -0.28693 -0.19806 0.11153 10 4XX -0.00544 0.01702 0.02316 0.03490 0.03156 11 4YY 0.01431 -0.00220 -0.02672 -0.06355 -0.03130 12 4ZZ -0.00033 -0.02034 0.00269 0.00943 -0.00902 13 4XY -0.01813 -0.00334 0.01067 -0.00901 0.00517 14 4XZ -0.00125 -0.00806 0.00997 -0.01344 -0.02599 15 4YZ -0.00832 0.00061 0.00252 -0.04207 0.01766 16 2 C 1S -0.04632 -0.03207 0.00298 0.02862 0.00125 17 2S 0.00218 -0.03540 0.14758 -0.06687 -0.05552 18 2PX 0.02263 0.01904 -0.15826 -0.19089 0.12229 19 2PY -0.11244 -0.11469 -0.06954 -0.08337 -0.01323 20 2PZ 0.00278 -0.12866 0.05834 0.22793 -0.47156 21 3S -0.11864 -0.08018 -0.47134 -0.23610 0.47068 22 3PX -0.30228 -0.45330 0.09798 0.42844 -0.18818 23 3PY 0.07618 0.24658 0.41864 0.77734 -0.26999 24 3PZ -0.12625 -0.32283 -0.05096 -0.09712 0.60598 25 4XX 0.02319 0.01960 0.01651 0.03103 -0.01823 26 4YY -0.03220 -0.03850 0.02955 -0.03260 0.01891 27 4ZZ -0.04534 -0.03161 -0.02861 0.01867 -0.00446 28 4XY -0.03579 -0.02181 0.02095 0.01417 -0.02064 29 4XZ -0.06394 -0.05132 -0.02248 0.00524 0.01100 30 4YZ 0.01034 0.03620 -0.02631 -0.01169 0.01810 31 3 C 1S -0.04633 0.03203 0.00302 0.02866 -0.00125 32 2S 0.00214 0.03528 0.14765 -0.06684 0.05547 33 2PX 0.02259 -0.01857 -0.15840 -0.19110 -0.12212 34 2PY 0.11245 -0.11486 0.06941 0.08327 -0.01314 35 2PZ 0.00288 0.12839 0.05824 0.22838 0.47145 36 3S -0.11879 0.08097 -0.47093 -0.23616 -0.47037 37 3PX -0.30222 0.45254 0.09867 0.42961 0.18789 38 3PY -0.07644 0.24828 -0.41812 -0.77702 -0.26966 39 3PZ -0.12648 0.32276 -0.05004 -0.09646 -0.60581 40 4XX 0.02317 -0.01964 0.01649 0.03103 0.01819 41 4YY -0.03223 0.03856 0.02963 -0.03256 -0.01883 42 4ZZ -0.04532 0.03156 -0.02860 0.01868 0.00442 43 4XY 0.03576 -0.02175 -0.02099 -0.01420 -0.02065 44 4XZ -0.06399 0.05134 -0.02241 0.00531 -0.01098 45 4YZ -0.01036 0.03616 0.02632 0.01181 0.01811 46 4 C 1S 0.01476 -0.00271 0.00443 -0.00859 0.02528 47 2S -0.12546 0.14553 -0.01691 -0.01982 -0.23403 48 2PX 0.00940 -0.09596 0.16358 0.06163 0.07830 49 2PY 0.24638 0.04740 -0.05458 -0.33679 -0.31935 50 2PZ 0.33532 -0.38618 0.05315 0.02671 -0.01526 51 3S 0.33050 -0.51278 0.01791 -0.10308 1.00031 52 3PX 0.05078 0.20321 -0.29578 -0.19855 -0.18687 53 3PY -0.35154 0.01227 0.17818 0.64564 0.75610 54 3PZ -0.39512 1.03881 -0.28556 -0.19657 -0.11165 55 4XX -0.00546 -0.01707 0.02316 0.03487 -0.03158 56 4YY 0.01433 0.00229 -0.02675 -0.06351 0.03135 57 4ZZ -0.00034 0.02031 0.00271 0.00944 0.00899 58 4XY 0.01812 -0.00334 -0.01065 0.00904 0.00515 59 4XZ -0.00125 0.00809 0.00997 -0.01344 0.02601 60 4YZ 0.00832 0.00056 -0.00251 0.04212 0.01758 61 5 H 1S -0.01266 0.06806 0.15698 0.00617 -0.03310 62 2S -0.01765 0.01850 0.09278 0.12531 -0.13493 63 6 H 1S 0.02453 0.02250 0.06169 0.03829 -0.04346 64 2S 0.03054 0.10384 0.07008 0.06544 -0.16986 65 7 H 1S -0.01263 -0.06821 0.15686 0.00607 0.03314 66 2S -0.01751 -0.01861 0.09266 0.12509 0.13489 67 8 H 1S 0.02451 -0.02257 0.06167 0.03825 0.04349 68 2S 0.03054 -0.10405 0.06983 0.06526 0.16970 69 9 C 1S -0.00533 -0.01846 0.01198 -0.00898 0.01500 70 2S -0.34793 -0.22834 0.13620 -0.21697 -0.14377 71 2PX -0.10734 -0.17632 0.12771 -0.03996 0.01426 72 2PY -0.06056 -0.33687 -0.16200 -0.06952 0.23761 73 2PZ -0.12499 -0.23646 -0.04723 -0.12705 0.11716 74 3S 0.64566 0.66035 0.03086 0.46227 0.68292 75 3PX 0.26521 0.53541 -0.14746 0.14158 -0.17562 76 3PY 0.16202 0.33512 0.39339 0.20956 -0.76960 77 3PZ 0.19559 0.51815 -0.00418 0.06545 0.15681 78 4XX 0.01624 0.02775 0.02566 0.00531 -0.05021 79 4YY -0.03592 -0.06435 0.03860 -0.01183 0.04354 80 4ZZ -0.01964 0.00803 -0.02287 -0.02912 -0.00400 81 4XY 0.01724 0.00330 -0.01258 0.01359 0.00557 82 4XZ -0.01730 0.00244 0.01811 -0.01523 0.00563 83 4YZ 0.04666 0.00508 -0.00045 0.05779 -0.00843 84 10 H 1S -0.17115 -0.09510 0.00250 -0.28331 0.20263 85 2S 0.04863 0.04665 -0.18013 0.01038 0.24491 86 11 C 1S -0.00535 0.01846 0.01199 -0.00896 -0.01498 87 2S -0.34784 0.22843 0.13638 -0.21669 0.14403 88 2PX -0.10729 0.17625 0.12779 -0.03995 -0.01421 89 2PY 0.06063 -0.33690 0.16174 0.06939 0.23763 90 2PZ -0.12504 0.23683 -0.04718 -0.12705 -0.11711 91 3S 0.64559 -0.66069 0.03054 0.46100 -0.68329 92 3PX 0.26521 -0.53539 -0.14773 0.14151 0.17557 93 3PY -0.16201 0.33522 -0.39287 -0.20994 -0.76975 94 3PZ 0.19559 -0.51833 -0.00425 0.06509 -0.15668 95 4XX 0.01626 -0.02777 0.02562 0.00535 0.05021 96 4YY -0.03599 0.06434 0.03866 -0.01186 -0.04351 97 4ZZ -0.01961 -0.00800 -0.02288 -0.02909 0.00402 98 4XY -0.01724 0.00327 0.01258 -0.01358 0.00560 99 4XZ -0.01730 -0.00245 0.01811 -0.01520 -0.00563 100 4YZ -0.04666 0.00509 0.00043 -0.05781 -0.00835 101 12 H 1S -0.17125 0.09534 0.00259 -0.28342 -0.20239 102 2S 0.04862 -0.04648 -0.18001 0.01022 -0.24499 103 13 H 1S -0.23799 0.16238 0.10872 -0.05955 -0.02490 104 2S 0.00849 0.03278 -0.24783 -0.31260 -0.05896 105 14 H 1S -0.23793 -0.16236 0.10852 -0.05970 0.02512 106 2S 0.00856 -0.03220 -0.24795 -0.31264 0.05910 107 15 C 1S 0.02296 -0.01986 0.00851 -0.02375 -0.02649 108 2S -0.06309 0.14438 0.12640 -0.22297 0.02182 109 2PX -0.22310 -0.05240 -0.48237 0.08588 -0.26964 110 2PY 0.28143 -0.11531 -0.06880 -0.17289 0.07857 111 2PZ -0.12530 0.25466 0.26148 0.06438 0.15248 112 3S -0.04679 -0.00785 -0.11487 0.67927 0.29965 113 3PX 0.19939 0.31588 0.61786 0.09427 0.61335 114 3PY -0.30222 -0.24899 0.23423 0.19753 0.08412 115 3PZ 0.02654 0.02225 -0.09259 0.11250 0.09992 116 4XX -0.01058 -0.00314 -0.01417 -0.02517 -0.02656 117 4YY 0.02669 0.01811 0.00212 -0.04657 -0.01842 118 4ZZ 0.00418 -0.00137 0.06269 0.00919 0.02957 119 4XY -0.01575 0.00194 -0.02490 -0.01468 0.01090 120 4XZ 0.01698 -0.01541 0.04333 -0.03475 -0.01489 121 4YZ -0.02144 0.00097 0.02863 -0.02740 -0.00037 122 16 H 1S 0.01107 -0.04068 0.20328 -0.23030 -0.06924 123 2S 0.00022 0.13964 0.08633 0.12296 0.16893 124 17 C 1S 0.02297 0.01988 0.00850 -0.02371 0.02650 125 2S -0.06304 -0.14435 0.12627 -0.22314 -0.02170 126 2PX -0.22298 0.05280 -0.48232 0.08616 0.26961 127 2PY -0.28144 -0.11569 0.06862 0.17270 0.07855 128 2PZ -0.12512 -0.25499 0.26106 0.06378 -0.15255 129 3S -0.04695 0.00714 -0.11474 0.67887 -0.30025 130 3PX 0.19921 -0.31655 0.61765 0.09324 -0.61344 131 3PY 0.30225 -0.24867 -0.23440 -0.19763 0.08388 132 3PZ 0.02624 -0.02211 -0.09216 0.11243 -0.10004 133 4XX -0.01058 0.00317 -0.01416 -0.02512 0.02657 134 4YY 0.02674 -0.01807 0.00204 -0.04658 0.01843 135 4ZZ 0.00415 0.00131 0.06274 0.00914 -0.02956 136 4XY 0.01576 0.00190 0.02492 0.01466 0.01087 137 4XZ 0.01698 0.01540 0.04331 -0.03474 0.01491 138 4YZ 0.02142 0.00097 -0.02858 0.02744 -0.00046 139 18 H 1S 0.01112 0.04080 0.20321 -0.23025 0.06952 140 2S 0.00019 -0.13989 0.08625 0.12255 -0.16905 141 19 O 1S 0.00312 -0.00518 0.00036 0.00267 0.00252 142 2S -0.02579 0.02870 0.01996 -0.06315 -0.05438 143 2PX -0.05919 0.07565 -0.00529 0.02996 -0.01938 144 2PY 0.10312 -0.09282 0.03118 0.13872 0.02629 145 2PZ -0.03142 0.05436 0.04675 -0.04790 0.04091 146 3S -0.12416 0.39302 -0.09144 0.00191 0.03981 147 3PX 0.10641 -0.16427 0.02290 0.05352 0.02374 148 3PY -0.01748 0.07619 0.03013 -0.02711 0.03791 149 3PZ 0.10303 -0.11048 0.00074 0.02969 0.03684 150 4XX -0.03163 0.05001 -0.00149 -0.03264 -0.03821 151 4YY -0.00102 -0.00502 0.00500 -0.02289 -0.00361 152 4ZZ -0.00324 0.00952 0.00513 -0.01440 -0.00612 153 4XY 0.01986 -0.01735 0.00224 0.02094 -0.00115 154 4XZ -0.03222 0.05520 0.00747 -0.01456 -0.01011 155 4YZ 0.00810 -0.01177 -0.00721 0.00975 -0.00320 156 20 O 1S 0.00312 0.00518 0.00036 0.00267 -0.00253 157 2S -0.02574 -0.02867 0.01993 -0.06324 0.05448 158 2PX -0.05918 -0.07570 -0.00535 0.03005 0.01936 159 2PY -0.10322 -0.09269 -0.03125 -0.13868 0.02639 160 2PZ -0.03141 -0.05432 0.04674 -0.04798 -0.04084 161 3S -0.12437 -0.39288 -0.09175 0.00201 -0.03983 162 3PX 0.10637 0.16419 0.02304 0.05362 -0.02378 163 3PY 0.01759 0.07621 -0.03008 0.02715 0.03778 164 3PZ 0.10298 0.11049 0.00084 0.02984 -0.03690 165 4XX -0.03160 -0.04997 -0.00153 -0.03266 0.03824 166 4YY -0.00103 0.00503 0.00501 -0.02293 0.00364 167 4ZZ -0.00324 -0.00951 0.00513 -0.01442 0.00614 168 4XY -0.01987 -0.01737 -0.00225 -0.02097 -0.00112 169 4XZ -0.03223 -0.05518 0.00742 -0.01458 0.01014 170 4YZ -0.00810 -0.01180 0.00721 -0.00978 -0.00319 171 21 C 1S 0.00672 -0.00001 0.00311 0.00174 0.00000 172 2S -0.03538 0.00011 -0.00720 -0.03268 0.00006 173 2PX -0.08774 -0.00013 0.02114 0.02753 0.00001 174 2PY -0.00011 0.04610 0.00001 0.00014 -0.00713 175 2PZ -0.04550 0.00006 0.08456 -0.12310 0.00005 176 3S -0.01871 -0.00013 -0.07417 0.07522 -0.00016 177 3PX 0.46559 0.00028 -0.14453 0.05294 -0.00014 178 3PY 0.00029 -0.09968 -0.00009 -0.00023 0.07582 179 3PZ 0.29337 -0.00007 -0.34168 0.52009 -0.00024 180 4XX 0.00059 0.00001 -0.01687 0.00841 0.00000 181 4YY -0.00665 -0.00002 0.01211 0.01985 0.00000 182 4ZZ 0.00259 0.00001 0.01032 -0.02784 0.00001 183 4XY 0.00000 -0.02055 -0.00002 0.00000 0.01141 184 4XZ 0.03118 0.00000 -0.01175 0.03020 -0.00002 185 4YZ 0.00000 -0.00655 0.00000 0.00000 -0.00525 186 22 H 1S -0.08724 -0.00003 -0.00109 -0.02246 0.00004 187 2S -0.20518 -0.00010 0.09488 -0.00111 0.00008 188 23 H 1S -0.08734 0.00001 0.10544 -0.19897 0.00011 189 2S -0.05846 0.00003 0.14874 -0.19911 0.00009 81 82 83 84 85 V V V V V Eigenvalues -- 0.66309 0.67863 0.71284 0.72293 0.74094 1 1 C 1S -0.01277 -0.02763 -0.00406 -0.02146 -0.00404 2 2S 0.06163 0.31579 0.10740 0.11656 0.02067 3 2PX 0.07099 0.01428 0.09414 -0.04727 0.06427 4 2PY -0.29722 -0.45340 0.08309 0.29162 0.06658 5 2PZ 0.11987 -0.24316 0.14122 -0.11003 -0.12053 6 3S -0.25031 -1.09478 -0.30104 -0.91056 0.10655 7 3PX -0.11573 0.11515 -0.30540 0.18975 -0.20490 8 3PY 0.62730 1.47117 -0.38994 -0.66658 -0.24653 9 3PZ -0.33502 0.97838 -0.40951 0.37678 0.37356 10 4XX 0.01803 0.00982 0.02295 0.03432 -0.00571 11 4YY -0.02992 -0.03740 -0.01022 -0.01432 0.00688 12 4ZZ 0.00503 0.02595 -0.00644 -0.04538 -0.00187 13 4XY -0.00143 -0.00088 0.01803 0.02753 0.00017 14 4XZ -0.00003 0.01834 0.01213 -0.00582 0.00855 15 4YZ 0.00862 0.00200 -0.06661 -0.00364 -0.00244 16 2 C 1S -0.01596 -0.00038 -0.01539 0.00178 0.01017 17 2S 0.13192 -0.19978 0.31506 -0.15360 0.06537 18 2PX -0.20698 0.02789 -0.22042 0.27943 -0.33050 19 2PY -0.09181 0.21997 -0.38887 -0.10212 0.03096 20 2PZ -0.16116 0.02607 -0.03772 -0.57853 0.07889 21 3S -0.52153 0.56573 -0.75147 0.51828 0.17614 22 3PX -0.05446 -0.06029 0.79410 -0.18708 0.62028 23 3PY 0.31346 -0.59562 0.95257 0.28811 -0.04456 24 3PZ 0.20154 -0.12243 0.14156 1.37106 -0.13461 25 4XX 0.03424 -0.01575 0.00043 0.00462 -0.00736 26 4YY -0.02157 -0.01498 -0.02484 -0.04485 -0.00824 27 4ZZ -0.01793 0.02120 0.01899 0.02189 0.03447 28 4XY -0.01046 -0.01116 0.00613 -0.01329 0.01581 29 4XZ -0.03369 -0.00779 -0.01103 0.00164 0.00905 30 4YZ -0.02065 -0.02491 -0.01125 -0.01100 -0.00448 31 3 C 1S 0.01597 0.00039 -0.01539 0.00176 -0.01016 32 2S -0.13185 0.19982 0.31508 -0.15364 -0.06510 33 2PX 0.20697 -0.02808 -0.22026 0.27954 0.33119 34 2PY -0.09152 0.22009 0.38877 0.10179 0.03104 35 2PZ 0.16117 -0.02613 -0.03782 -0.57868 -0.07802 36 3S 0.52122 -0.56611 -0.75181 0.51799 -0.17657 37 3PX 0.05460 0.06094 0.79408 -0.18695 -0.62189 38 3PY 0.31272 -0.59620 -0.95237 -0.28731 -0.04454 39 3PZ -0.20158 0.12282 0.14212 1.37141 0.13234 40 4XX -0.03422 0.01577 0.00045 0.00462 0.00741 41 4YY 0.02154 0.01492 -0.02482 -0.04486 0.00828 42 4ZZ 0.01795 -0.02116 0.01897 0.02186 -0.03449 43 4XY -0.01045 -0.01116 -0.00614 0.01330 0.01574 44 4XZ 0.03370 0.00779 -0.01101 0.00162 -0.00899 45 4YZ -0.02064 -0.02492 0.01130 0.01105 -0.00456 46 4 C 1S 0.01276 0.02763 -0.00406 -0.02146 0.00409 47 2S -0.06163 -0.31574 0.10750 0.11657 -0.02068 48 2PX -0.07080 -0.01400 0.09440 -0.04709 -0.06432 49 2PY -0.29746 -0.45342 -0.08279 -0.29159 0.06703 50 2PZ -0.11968 0.24339 0.14115 -0.10979 0.12087 51 3S 0.25016 1.09462 -0.30135 -0.91080 -0.10530 52 3PX 0.11532 -0.11614 -0.30596 0.18932 0.20491 53 3PY 0.62789 1.47097 0.38910 0.66652 -0.24746 54 3PZ 0.33450 -0.97922 -0.40917 0.37629 -0.37471 55 4XX -0.01800 -0.00981 0.02296 0.03436 0.00569 56 4YY 0.02990 0.03739 -0.01018 -0.01435 -0.00687 57 4ZZ -0.00504 -0.02595 -0.00648 -0.04539 0.00195 58 4XY -0.00146 -0.00096 -0.01801 -0.02751 0.00017 59 4XZ 0.00003 -0.01834 0.01213 -0.00580 -0.00853 60 4YZ 0.00862 0.00201 0.06662 0.00362 -0.00235 61 5 H 1S -0.02433 -0.14074 0.07610 0.01286 -0.05497 62 2S -0.07974 -0.35709 0.19647 -0.08557 0.07321 63 6 H 1S -0.02157 -0.19725 -0.07254 -0.18920 0.00241 64 2S -0.05722 -0.36640 0.28906 0.09128 -0.09134 65 7 H 1S 0.02438 0.14089 0.07610 0.01299 0.05521 66 2S 0.07988 0.35711 0.19637 -0.08560 -0.07303 67 8 H 1S 0.02158 0.19705 -0.07264 -0.18931 -0.00221 68 2S 0.05729 0.36659 0.28884 0.09124 0.09171 69 9 C 1S -0.00160 -0.01346 -0.00636 -0.01661 0.00628 70 2S 0.09426 0.02702 0.16158 -0.11919 0.33758 71 2PX 0.29341 -0.08922 -0.01235 -0.09393 0.31912 72 2PY -0.09451 -0.20693 0.16808 -0.02583 -0.38099 73 2PZ -0.10981 -0.05374 0.22059 0.06926 0.00963 74 3S -0.51531 -0.34664 -0.49854 0.50454 -1.86989 75 3PX -0.68329 0.25219 -0.15964 0.02796 -1.00522 76 3PY 0.32312 0.69196 -0.37784 0.19807 1.04078 77 3PZ 0.05492 -0.03191 -0.45977 0.00721 -0.60719 78 4XX 0.01615 0.03512 -0.03097 -0.02274 0.01324 79 4YY -0.01973 -0.03975 -0.00462 -0.01107 -0.05510 80 4ZZ -0.00312 -0.00451 0.03596 0.00306 0.02737 81 4XY -0.00429 -0.00341 -0.03107 0.02836 -0.01758 82 4XZ -0.00649 0.00722 -0.00863 -0.00056 -0.00372 83 4YZ -0.00047 0.00724 0.00739 0.00892 -0.00478 84 10 H 1S -0.02613 -0.17409 -0.04810 -0.06163 0.07870 85 2S -0.06711 -0.13590 -0.01446 -0.06309 -0.39544 86 11 C 1S 0.00159 0.01345 -0.00636 -0.01662 -0.00628 87 2S -0.09425 -0.02716 0.16134 -0.11932 -0.33760 88 2PX -0.29343 0.08912 -0.01250 -0.09413 -0.31950 89 2PY -0.09450 -0.20691 -0.16824 0.02567 -0.38112 90 2PZ 0.10992 0.05378 0.22056 0.06924 -0.00950 91 3S 0.51552 0.34690 -0.49756 0.50541 1.87014 92 3PX 0.68327 -0.25209 -0.15898 0.02866 1.00573 93 3PY 0.32305 0.69189 0.37795 -0.19758 1.04140 94 3PZ -0.05515 0.03161 -0.45918 0.00759 0.60720 95 4XX -0.01615 -0.03512 -0.03097 -0.02271 -0.01321 96 4YY 0.01974 0.03974 -0.00458 -0.01106 0.05509 97 4ZZ 0.00311 0.00450 0.03594 0.00304 -0.02734 98 4XY -0.00431 -0.00344 0.03104 -0.02837 -0.01763 99 4XZ 0.00650 -0.00723 -0.00862 -0.00053 0.00381 100 4YZ -0.00049 0.00720 -0.00738 -0.00892 -0.00471 101 12 H 1S 0.02601 0.17390 -0.04821 -0.06175 -0.07829 102 2S 0.06705 0.13587 -0.01413 -0.06292 0.39526 103 13 H 1S 0.14278 0.13506 -0.05770 -0.09199 0.02560 104 2S -0.00322 -0.13464 -0.31159 -0.05806 -0.02093 105 14 H 1S -0.14278 -0.13514 -0.05769 -0.09195 -0.02542 106 2S 0.00298 0.13442 -0.31163 -0.05809 0.02093 107 15 C 1S -0.04388 0.04069 0.02177 -0.00067 -0.02253 108 2S 0.18408 0.01593 0.19136 0.03945 0.11331 109 2PX 0.42777 0.01902 0.02932 -0.14884 -0.36933 110 2PY 0.24105 -0.19988 0.18993 0.00900 0.10184 111 2PZ -0.16974 0.06734 -0.12710 0.11311 0.23467 112 3S -0.67964 0.05635 0.49774 0.33068 -0.36100 113 3PX -0.68426 -0.01935 0.18041 0.43575 0.95768 114 3PY -0.61375 -0.00944 -0.28681 -0.07993 -0.15844 115 3PZ 0.27686 -0.18093 0.44498 -0.17990 -0.40908 116 4XX 0.01810 0.00019 0.01717 -0.00205 0.00080 117 4YY -0.05569 0.03388 0.03657 0.00919 -0.01787 118 4ZZ -0.00470 0.01635 0.01259 0.00320 0.01677 119 4XY 0.00621 0.00960 -0.05106 -0.03837 0.00903 120 4XZ -0.04061 0.04482 0.05957 0.00282 -0.01300 121 4YZ 0.01273 0.00699 -0.03756 -0.01357 0.00667 122 16 H 1S -0.15102 0.17449 0.03543 -0.04070 -0.03743 123 2S -0.04239 -0.24939 0.17691 0.10222 0.11793 124 17 C 1S 0.04388 -0.04070 0.02180 -0.00066 0.02247 125 2S -0.18408 -0.01597 0.19127 0.03948 -0.11315 126 2PX -0.42798 -0.01905 0.02968 -0.14850 0.36935 127 2PY 0.24116 -0.19988 -0.19009 -0.00902 0.10214 128 2PZ 0.16965 -0.06719 -0.12723 0.11292 -0.23430 129 3S 0.67990 -0.05582 0.49767 0.33044 0.35943 130 3PX 0.68468 0.01962 0.17935 0.43484 -0.95806 131 3PY -0.61396 -0.00937 0.28722 0.07993 -0.15921 132 3PZ -0.27638 0.18119 0.44486 -0.17987 0.40842 133 4XX -0.01811 -0.00020 0.01717 -0.00204 -0.00084 134 4YY 0.05570 -0.03388 0.03661 0.00920 0.01784 135 4ZZ 0.00472 -0.01636 0.01254 0.00317 -0.01675 136 4XY 0.00626 0.00961 0.05111 0.03837 0.00898 137 4XZ 0.04062 -0.04482 0.05955 0.00280 0.01290 138 4YZ 0.01270 0.00702 0.03756 0.01357 0.00659 139 18 H 1S 0.15101 -0.17461 0.03546 -0.04074 0.03704 140 2S 0.04252 0.24962 0.17661 0.10203 -0.11788 141 19 O 1S 0.00051 -0.00501 -0.00675 0.00641 0.00807 142 2S 0.03356 0.00154 0.02285 0.00865 0.04016 143 2PX -0.05313 0.09555 0.18937 -0.02548 -0.09287 144 2PY 0.02602 -0.10267 -0.10298 0.06974 0.07017 145 2PZ 0.00892 -0.10321 -0.08244 0.01075 0.05270 146 3S -0.25029 0.25310 0.28592 -0.18829 -0.61539 147 3PX 0.04275 -0.08568 -0.22110 0.10759 0.24822 148 3PY -0.05039 0.05916 0.07809 -0.06101 -0.16551 149 3PZ 0.06209 0.02940 -0.03327 0.01419 0.09702 150 4XX 0.00801 0.02370 0.04358 0.00604 0.00322 151 4YY 0.00429 -0.01187 0.00050 -0.00065 -0.00725 152 4ZZ 0.00239 0.00409 -0.00697 0.00570 0.02202 153 4XY 0.00576 0.00624 -0.00988 0.00275 0.02693 154 4XZ -0.01986 0.01617 0.02282 -0.00371 -0.03071 155 4YZ 0.02323 0.00584 -0.00947 0.01711 0.04015 156 20 O 1S -0.00051 0.00501 -0.00676 0.00640 -0.00806 157 2S -0.03357 -0.00152 0.02271 0.00860 -0.04027 158 2PX 0.05316 -0.09549 0.18951 -0.02533 0.09250 159 2PY 0.02596 -0.10270 0.10308 -0.06963 0.07019 160 2PZ -0.00892 0.10324 -0.08258 0.01066 -0.05273 161 3S 0.25024 -0.25317 0.28675 -0.18780 0.61512 162 3PX -0.04269 0.08568 -0.22138 0.10738 -0.24782 163 3PY -0.05041 0.05917 -0.07827 0.06086 -0.16548 164 3PZ -0.06206 -0.02944 -0.03328 0.01420 -0.09686 165 4XX -0.00802 -0.02371 0.04355 0.00603 -0.00331 166 4YY -0.00427 0.01188 0.00047 -0.00068 0.00727 167 4ZZ -0.00240 -0.00409 -0.00703 0.00569 -0.02208 168 4XY 0.00576 0.00622 0.00991 -0.00273 0.02695 169 4XZ 0.01985 -0.01619 0.02284 -0.00369 0.03063 170 4YZ 0.02322 0.00582 0.00950 -0.01710 0.04015 171 21 C 1S 0.00000 0.00001 0.00782 -0.00063 -0.00002 172 2S 0.00002 -0.00008 0.02793 0.03198 -0.00020 173 2PX 0.00002 0.00010 0.14212 0.04264 -0.00005 174 2PY -0.00695 -0.11716 0.00004 0.00004 0.00318 175 2PZ -0.00002 -0.00011 -0.19918 -0.00966 0.00009 176 3S -0.00003 0.00012 -0.07495 -0.03184 0.00045 177 3PX -0.00008 -0.00014 -0.55987 -0.11910 0.00038 178 3PY 0.02819 0.23166 -0.00011 -0.00008 0.09579 179 3PZ 0.00009 0.00032 0.30155 0.09405 0.00000 180 4XX 0.00000 0.00002 0.01676 0.00898 -0.00002 181 4YY 0.00002 -0.00002 -0.00982 0.02204 -0.00003 182 4ZZ -0.00001 -0.00001 -0.00296 -0.01696 -0.00001 183 4XY 0.01310 -0.01828 0.00001 0.00001 0.02576 184 4XZ 0.00000 0.00001 -0.03374 0.01120 0.00002 185 4YZ 0.00173 -0.01544 0.00000 0.00001 0.01047 186 22 H 1S 0.00003 0.00005 0.21833 -0.02984 -0.00019 187 2S 0.00005 0.00002 0.28164 0.08670 -0.00028 188 23 H 1S -0.00005 -0.00003 0.08960 -0.09418 -0.00013 189 2S -0.00005 -0.00022 -0.25219 0.00832 -0.00004 86 87 88 89 90 V V V V V Eigenvalues -- 0.75190 0.77537 0.79574 0.79877 0.81070 1 1 C 1S -0.01431 -0.00145 0.01024 -0.00334 0.00160 2 2S -0.07858 -0.05332 0.08772 0.05494 0.13048 3 2PX 0.00161 0.01243 -0.00149 0.02158 0.23547 4 2PY 0.08163 0.14037 -0.03204 0.15111 0.02879 5 2PZ -0.19764 -0.00079 0.01167 -0.04070 -0.00147 6 3S -0.21572 -0.31100 -0.24907 0.06117 -0.33477 7 3PX 0.06467 -0.22113 0.12835 -0.26894 -0.25710 8 3PY -0.03263 -0.42747 -0.07500 -0.90975 -0.14255 9 3PZ 0.71033 0.01473 -0.13346 0.16197 -0.05213 10 4XX -0.00971 0.01235 0.01476 0.03261 -0.00047 11 4YY -0.00109 -0.03900 -0.00653 0.01820 0.00513 12 4ZZ -0.02410 0.00856 0.01141 -0.04471 0.01800 13 4XY -0.00158 0.01419 -0.05783 0.01091 -0.06494 14 4XZ -0.01088 -0.03288 -0.02181 0.05812 -0.03921 15 4YZ 0.06525 -0.02027 0.01704 -0.00411 0.01556 16 2 C 1S -0.00364 0.00520 -0.00446 0.01243 -0.00370 17 2S -0.17602 0.08619 0.11719 -0.14723 -0.00306 18 2PX -0.41673 -0.21897 0.10384 0.33565 0.05458 19 2PY 0.22939 -0.15293 -0.07223 -0.01603 -0.06691 20 2PZ -0.27861 -0.08734 -0.02401 -0.12355 -0.05961 21 3S 0.19701 -0.49451 0.00168 -0.06518 0.16036 22 3PX 0.69317 0.69040 -0.20503 -0.06843 -0.08303 23 3PY -0.47311 0.59516 -0.02907 0.41758 0.08685 24 3PZ 0.77569 0.49079 0.10371 0.62904 0.13161 25 4XX -0.02387 0.01242 -0.01277 -0.01380 0.00264 26 4YY -0.00048 -0.00934 0.02472 -0.03461 0.00563 27 4ZZ -0.00085 -0.00541 -0.00021 0.03136 -0.01208 28 4XY -0.03314 -0.02530 0.01044 0.02777 -0.00225 29 4XZ -0.03609 0.00904 0.00068 -0.01367 0.00640 30 4YZ -0.01608 -0.00937 0.00110 0.00123 0.00264 31 3 C 1S -0.00366 0.00522 -0.00437 -0.01245 -0.00370 32 2S -0.17618 0.08629 0.11615 0.14817 -0.00303 33 2PX -0.41606 -0.21905 0.10619 -0.33493 0.05428 34 2PY -0.22956 0.15286 0.07255 -0.01549 0.06704 35 2PZ -0.27861 -0.08716 -0.02500 0.12332 -0.05982 36 3S 0.19683 -0.49530 0.00045 0.06484 0.16033 37 3PX 0.69181 0.69090 -0.20513 0.06702 -0.08288 38 3PY 0.47366 -0.59502 0.02526 0.41730 -0.08727 39 3PZ 0.77562 0.49056 0.10814 -0.62808 0.13209 40 4XX -0.02387 0.01243 -0.01288 0.01372 0.00266 41 4YY -0.00043 -0.00931 0.02448 0.03477 0.00566 42 4ZZ -0.00093 -0.00543 -0.00001 -0.03134 -0.01213 43 4XY 0.03315 0.02529 -0.01064 0.02770 0.00232 44 4XZ -0.03612 0.00902 0.00058 0.01365 0.00640 45 4YZ 0.01605 0.00938 -0.00113 0.00121 -0.00263 46 4 C 1S -0.01431 -0.00143 0.01022 0.00341 0.00161 47 2S -0.07859 -0.05351 0.08798 -0.05428 0.13032 48 2PX 0.00142 0.01258 -0.00126 -0.02181 0.23532 49 2PY -0.08161 -0.14037 0.03099 0.15131 -0.02880 50 2PZ -0.19734 -0.00073 0.01138 0.04057 -0.00161 51 3S -0.21603 -0.31044 -0.24813 -0.06307 -0.33423 52 3PX 0.06551 -0.22199 0.12578 0.27042 -0.25642 53 3PY 0.03251 0.42751 0.08157 -0.90903 0.14272 54 3PZ 0.70946 0.01438 -0.13292 -0.16215 -0.05193 55 4XX -0.00971 0.01235 0.01496 -0.03254 -0.00056 56 4YY -0.00116 -0.03900 -0.00639 -0.01825 0.00515 57 4ZZ -0.02403 0.00855 0.01110 0.04481 0.01806 58 4XY 0.00157 -0.01419 0.05775 0.01119 0.06492 59 4XZ -0.01090 -0.03286 -0.02143 -0.05822 -0.03932 60 4YZ -0.06528 0.02030 -0.01701 -0.00418 -0.01559 61 5 H 1S -0.13397 -0.00808 -0.03001 0.24522 -0.17422 62 2S -0.19839 0.24900 0.11620 0.14644 0.40912 63 6 H 1S -0.04973 0.00851 0.28314 -0.21461 0.26221 64 2S -0.31917 -0.06008 -0.05763 0.23100 -0.26250 65 7 H 1S -0.13391 -0.00794 -0.02812 -0.24523 -0.17444 66 2S -0.19858 0.24938 0.11744 -0.14615 0.40877 67 8 H 1S -0.04969 0.00851 0.28173 0.21635 0.26248 68 2S -0.31897 -0.06024 -0.05611 -0.23114 -0.26266 69 9 C 1S 0.00560 0.01482 0.00124 -0.00872 -0.00526 70 2S -0.00620 -0.01726 0.27373 0.08536 0.14423 71 2PX 0.28127 0.13340 0.14404 -0.02086 0.03743 72 2PY -0.05737 0.10267 -0.08442 -0.32580 0.01247 73 2PZ -0.11522 -0.16822 0.20973 0.30827 0.05152 74 3S -0.21216 -0.44550 -0.11293 -0.86651 -0.18103 75 3PX -0.33124 -0.19950 -0.32505 -0.36796 -0.11982 76 3PY 0.05429 -0.51298 0.27234 1.44407 -0.02797 77 3PZ -0.00420 0.29668 -0.38372 -0.97989 -0.01506 78 4XX 0.00320 0.00244 -0.01613 0.01513 0.01445 79 4YY 0.00797 -0.02459 0.04132 -0.05806 0.01676 80 4ZZ -0.02584 0.03923 -0.00121 0.00839 -0.02628 81 4XY -0.01248 -0.03728 0.04760 -0.00397 0.00165 82 4XZ -0.03422 0.04486 0.02644 0.01015 0.01016 83 4YZ 0.04434 -0.01521 0.05745 -0.00373 0.01675 84 10 H 1S -0.17322 0.27527 -0.17709 0.01042 -0.05886 85 2S 0.20545 0.17677 -0.06512 -0.86406 0.13253 86 11 C 1S 0.00559 0.01482 0.00118 0.00873 -0.00526 87 2S -0.00685 -0.01714 0.27431 -0.08362 0.14406 88 2PX 0.28063 0.13337 0.14385 0.02186 0.03751 89 2PY 0.05668 -0.10278 0.08675 -0.32535 -0.01278 90 2PZ -0.11520 -0.16827 0.21179 -0.30676 0.05095 91 3S -0.20864 -0.44552 -0.11857 0.86606 -0.17957 92 3PX -0.32940 -0.19915 -0.32750 0.36555 -0.11945 93 3PY -0.05254 0.51335 -0.28215 1.44255 0.02986 94 3PZ -0.00320 0.29690 -0.39021 0.97672 -0.01312 95 4XX 0.00316 0.00245 -0.01600 -0.01526 0.01443 96 4YY 0.00804 -0.02454 0.04087 0.05831 0.01681 97 4ZZ -0.02585 0.03921 -0.00112 -0.00834 -0.02626 98 4XY 0.01243 0.03730 -0.04758 -0.00436 -0.00165 99 4XZ -0.03421 0.04485 0.02654 -0.00996 0.01014 100 4YZ -0.04437 0.01525 -0.05744 -0.00415 -0.01677 101 12 H 1S -0.17332 0.27523 -0.17705 -0.01165 -0.05887 102 2S 0.20602 0.17713 -0.07091 0.86353 0.13391 103 13 H 1S -0.07055 -0.02053 0.08822 -0.06233 0.03386 104 2S 0.19742 -0.22033 -0.03893 0.13033 -0.09576 105 14 H 1S -0.07062 -0.02065 0.08771 0.06289 0.03389 106 2S 0.19747 -0.22021 -0.03752 -0.13048 -0.09542 107 15 C 1S 0.02614 0.00435 0.01006 0.00285 0.00895 108 2S -0.18305 -0.00519 0.02110 0.10204 -0.01146 109 2PX 0.00014 -0.01295 0.15215 0.00916 0.07109 110 2PY 0.17754 0.09367 0.07262 0.41321 0.05501 111 2PZ -0.20893 -0.05872 -0.01426 -0.05212 0.00633 112 3S 0.63239 0.79566 -0.00032 -1.19694 0.04449 113 3PX 0.02109 0.23349 -0.20226 -0.73974 -0.09450 114 3PY -0.45089 -0.33651 -0.08526 -0.93645 -0.05555 115 3PZ 0.28706 0.28254 -0.06235 -0.46157 -0.08857 116 4XX 0.01614 0.00730 0.01216 0.02299 -0.00284 117 4YY 0.00608 0.01561 -0.00005 -0.05610 -0.00168 118 4ZZ -0.01691 -0.00731 -0.00280 0.02453 0.01070 119 4XY 0.00136 -0.03610 0.02550 -0.00650 0.01307 120 4XZ 0.03203 0.01444 0.02359 0.01569 0.01707 121 4YZ -0.01578 -0.05233 0.02059 -0.01717 0.01244 122 16 H 1S 0.18822 -0.11645 0.15123 -0.07323 0.09835 123 2S -0.12484 0.15323 -0.24449 -0.50036 -0.18194 124 17 C 1S 0.02618 0.00435 0.01007 -0.00279 0.00895 125 2S -0.18330 -0.00521 0.02188 -0.10191 -0.01155 126 2PX 0.00080 -0.01300 0.15222 -0.00827 0.07124 127 2PY -0.17748 -0.09387 -0.07556 0.41274 -0.05453 128 2PZ -0.20923 -0.05859 -0.01452 0.05174 0.00645 129 3S 0.63324 0.79536 -0.00944 1.19728 0.04485 130 3PX 0.01929 0.23329 -0.20784 0.73872 -0.09470 131 3PY 0.45082 0.33695 0.09177 -0.93535 0.05453 132 3PZ 0.28758 0.28172 -0.06616 0.46188 -0.08846 133 4XX 0.01613 0.00731 0.01232 -0.02293 -0.00288 134 4YY 0.00613 0.01565 -0.00048 0.05608 -0.00164 135 4ZZ -0.01695 -0.00738 -0.00261 -0.02453 0.01068 136 4XY -0.00132 0.03611 -0.02544 -0.00665 -0.01307 137 4XZ 0.03206 0.01441 0.02369 -0.01554 0.01704 138 4YZ 0.01578 0.05233 -0.02047 -0.01734 -0.01246 139 18 H 1S 0.18828 -0.11648 0.15065 0.07413 0.09842 140 2S -0.12506 0.15298 -0.24808 0.49890 -0.18169 141 19 O 1S -0.00228 -0.00474 0.01092 -0.00254 0.00367 142 2S 0.03333 -0.20392 -0.12843 -0.00875 -0.03427 143 2PX 0.11610 -0.16473 -0.11493 0.09398 0.05658 144 2PY 0.05491 -0.07728 0.16283 -0.01525 0.03942 145 2PZ 0.04614 -0.10418 -0.05886 -0.13515 -0.09410 146 3S 0.08698 0.47795 0.21446 -0.13007 0.07241 147 3PX -0.14056 -0.04391 0.13162 -0.04561 -0.14510 148 3PY -0.01069 0.00155 -0.14852 -0.08662 -0.04977 149 3PZ -0.08605 0.10603 0.00500 0.07977 0.17227 150 4XX 0.02038 -0.04571 0.02147 -0.00022 -0.03049 151 4YY -0.00070 -0.05649 -0.09088 -0.03323 -0.02237 152 4ZZ 0.01126 -0.08582 -0.03372 0.01145 0.03292 153 4XY 0.01729 -0.00915 0.03638 0.03046 -0.03027 154 4XZ 0.02289 -0.01171 0.05261 -0.01316 0.01919 155 4YZ -0.00359 -0.03769 0.00780 0.00414 0.03299 156 20 O 1S -0.00229 -0.00474 0.01090 0.00262 0.00367 157 2S 0.03325 -0.20396 -0.12850 0.00785 -0.03421 158 2PX 0.11629 -0.16472 -0.11424 -0.09486 0.05642 159 2PY -0.05477 0.07715 -0.16277 -0.01642 -0.03941 160 2PZ 0.04611 -0.10421 -0.05971 0.13478 -0.09385 161 3S 0.08807 0.47818 0.21360 0.13132 0.07267 162 3PX -0.14100 -0.04399 0.13127 0.04683 -0.14512 163 3PY 0.01037 -0.00153 0.14912 -0.08546 0.04960 164 3PZ -0.08628 0.10598 0.00550 -0.07984 0.17212 165 4XX 0.02038 -0.04572 0.02148 0.00038 -0.03049 166 4YY -0.00069 -0.05647 -0.09113 0.03261 -0.02232 167 4ZZ 0.01121 -0.08587 -0.03363 -0.01173 0.03294 168 4XY -0.01723 0.00915 -0.03652 0.03019 0.03032 169 4XZ 0.02296 -0.01173 0.05254 0.01349 0.01923 170 4YZ 0.00368 0.03768 -0.00779 0.00410 -0.03296 171 21 C 1S 0.01846 -0.04870 -0.04322 -0.00015 -0.00668 172 2S 0.14073 -0.18590 0.30365 0.00092 0.08014 173 2PX -0.00284 -0.23812 0.30660 0.00144 -0.52075 174 2PY -0.00001 0.00000 0.00014 -0.03513 -0.00002 175 2PZ -0.03259 0.29845 -0.13160 -0.00081 0.54422 176 3S -0.29015 0.54530 -0.33326 -0.00094 -0.08130 177 3PX -0.17788 1.11636 -0.90191 -0.00391 0.97953 178 3PY 0.00005 0.00013 -0.00038 0.07331 0.00003 179 3PZ -0.18597 -0.59062 0.07560 0.00094 -1.15793 180 4XX -0.00504 -0.09614 -0.12718 -0.00050 0.12260 181 4YY 0.04202 -0.04461 0.11340 0.00038 0.02793 182 4ZZ 0.01961 0.04283 0.01557 0.00011 -0.14220 183 4XY 0.00001 0.00000 -0.00005 0.00191 0.00002 184 4XZ -0.01850 0.03492 -0.02841 -0.00010 -0.01307 185 4YZ 0.00000 0.00001 -0.00001 -0.00208 -0.00003 186 22 H 1S 0.10113 -0.57525 -0.60225 -0.00234 0.47718 187 2S 0.15673 -0.46907 1.17477 0.00482 -1.23502 188 23 H 1S 0.17118 -0.09001 -0.07301 0.00003 -0.56959 189 2S 0.10693 0.21434 -0.18087 -0.00142 1.38331 91 92 93 94 95 V V V V V Eigenvalues -- 0.82847 0.84208 0.85443 0.86451 0.88060 1 1 C 1S -0.00421 -0.02741 -0.01106 -0.00279 0.00149 2 2S 0.03657 0.15839 0.09057 0.01951 -0.21350 3 2PX -0.44437 0.14808 0.10366 -0.52838 0.14463 4 2PY 0.27014 0.00878 -0.08177 -0.16919 -0.08298 5 2PZ -0.19340 -0.03872 0.05189 0.28781 -0.07657 6 3S -0.28438 0.53376 -0.55455 0.23675 0.68667 7 3PX 1.76174 -0.16782 -0.19842 1.46132 -0.22970 8 3PY -1.12525 0.41057 0.23480 0.90772 0.27408 9 3PZ 1.14834 0.00394 -0.22280 -1.26028 0.15337 10 4XX -0.01206 -0.05669 -0.00739 0.00068 -0.03143 11 4YY 0.02296 0.07265 -0.00056 -0.01245 -0.01316 12 4ZZ -0.01969 0.00388 -0.00272 0.01609 0.02261 13 4XY 0.00127 -0.00803 -0.00341 0.01753 -0.00913 14 4XZ -0.03419 0.05667 -0.02082 0.05672 0.00051 15 4YZ 0.00517 -0.03141 0.00384 -0.00885 0.02758 16 2 C 1S 0.00195 0.00721 0.00750 -0.00082 0.00290 17 2S -0.10221 0.10669 -0.08929 0.16353 0.10434 18 2PX 0.12947 -0.06485 0.00985 -0.08900 0.07363 19 2PY 0.17557 0.05030 -0.00844 -0.09065 -0.05694 20 2PZ -0.30212 0.03883 -0.01415 0.21719 -0.02425 21 3S 1.32016 -0.35393 0.73832 -0.80185 -0.42121 22 3PX -0.67151 -0.13436 -0.15297 -0.31783 0.01839 23 3PY -0.65043 -0.02377 -0.58116 0.30933 0.32893 24 3PZ 1.45887 -0.65352 0.10427 -0.98787 -0.13708 25 4XX 0.02346 -0.03786 -0.02421 -0.01863 -0.00870 26 4YY -0.02318 0.00519 0.06660 0.02642 0.01661 27 4ZZ 0.02702 0.05428 -0.03690 0.00017 -0.00772 28 4XY -0.02866 0.01253 0.03633 0.01208 -0.01114 29 4XZ 0.02594 -0.01193 0.00299 -0.00971 0.01890 30 4YZ -0.00487 0.00140 0.02486 -0.01339 -0.01341 31 3 C 1S -0.00196 0.00720 -0.00750 0.00083 0.00291 32 2S 0.10210 0.10703 0.08924 -0.16329 0.10387 33 2PX -0.12930 -0.06504 -0.00984 0.08895 0.07333 34 2PY 0.17552 -0.05018 -0.00857 -0.09135 0.05785 35 2PZ 0.30205 0.03951 0.01420 -0.21693 -0.02477 36 3S -1.31951 -0.35619 -0.73805 0.80206 -0.42259 37 3PX 0.67098 -0.13420 0.15277 0.31717 0.02103 38 3PY -0.65023 0.02289 -0.58069 0.31193 -0.33227 39 3PZ -1.45799 -0.65658 -0.10408 0.98653 -0.13400 40 4XX -0.02340 -0.03789 0.02421 0.01861 -0.00877 41 4YY 0.02318 0.00522 -0.06658 -0.02645 0.01667 42 4ZZ -0.02709 0.05427 0.03688 -0.00004 -0.00781 43 4XY -0.02866 -0.01260 0.03633 0.01205 0.01127 44 4XZ -0.02589 -0.01194 -0.00302 0.00971 0.01884 45 4YZ -0.00493 -0.00137 0.02493 -0.01345 0.01351 46 4 C 1S 0.00425 -0.02740 0.01105 0.00277 0.00149 47 2S -0.03671 0.15833 -0.09054 -0.01900 -0.21364 48 2PX 0.44415 0.14818 -0.10368 0.52774 0.14527 49 2PY 0.27046 -0.00816 -0.08184 -0.16918 0.08268 50 2PZ 0.19328 -0.03827 -0.05182 -0.28752 -0.07726 51 3S 0.28351 0.53429 0.55456 -0.23711 0.68742 52 3PX -1.76137 -0.16857 0.19847 -1.46046 -0.23115 53 3PY -1.12616 -0.41342 0.23494 0.90736 -0.27184 54 3PZ -1.14752 0.00165 0.22263 1.25966 0.15606 55 4XX 0.01213 -0.05664 0.00740 -0.00070 -0.03150 56 4YY -0.02303 0.07263 0.00057 0.01260 -0.01317 57 4ZZ 0.01968 0.00385 0.00270 -0.01612 0.02269 58 4XY 0.00130 0.00800 -0.00341 0.01735 0.00914 59 4XZ 0.03409 0.05677 0.02082 -0.05660 0.00047 60 4YZ 0.00514 0.03141 0.00386 -0.00877 -0.02765 61 5 H 1S -0.04799 -0.26741 -0.07579 0.13762 -0.10307 62 2S -0.75547 -0.00775 0.29982 -0.96055 0.01196 63 6 H 1S -0.04161 -0.34967 0.07781 -0.18958 0.05093 64 2S 0.37842 0.12277 -0.04909 1.11237 -0.40865 65 7 H 1S 0.04836 -0.26708 0.07582 -0.13730 -0.10355 66 2S 0.75569 -0.00801 -0.29994 0.95962 0.01303 67 8 H 1S 0.04211 -0.34974 -0.07782 0.18856 0.05127 68 2S -0.37858 0.12317 0.04919 -1.11065 -0.41040 69 9 C 1S -0.00556 0.01306 0.00608 0.01816 -0.01109 70 2S 0.01073 -0.08939 -0.07045 -0.16367 0.50890 71 2PX 0.16013 0.04964 0.02520 0.00057 -0.05709 72 2PY -0.21292 -0.00314 -0.25654 -0.16920 0.25834 73 2PZ -0.22359 0.06568 0.29139 0.28216 -0.26236 74 3S -0.49622 0.22634 -0.51292 -0.15165 -1.11552 75 3PX -0.46916 -0.01284 -0.26975 -0.03944 0.20852 76 3PY 0.67141 0.03853 1.14433 0.74894 -0.63909 77 3PZ 0.70247 -0.10905 -1.05145 -0.96388 0.66085 78 4XX -0.00822 0.04417 -0.01358 -0.03286 0.03617 79 4YY -0.03557 -0.02123 -0.04282 -0.02819 0.02246 80 4ZZ 0.02526 0.01329 0.01393 0.03298 0.01202 81 4XY 0.00253 0.00440 -0.00558 -0.00747 0.06120 82 4XZ 0.00357 0.06528 0.00795 0.00125 -0.00486 83 4YZ -0.01164 -0.03939 -0.01748 -0.02241 0.06393 84 10 H 1S 0.08082 0.10591 0.17402 0.29640 -0.25880 85 2S 0.10166 -0.29682 -1.03367 -1.00980 1.13650 86 11 C 1S 0.00555 0.01309 -0.00608 -0.01815 -0.01110 87 2S -0.01051 -0.08952 0.07030 0.16393 0.50862 88 2PX -0.16007 0.04946 -0.02520 -0.00029 -0.05704 89 2PY -0.21273 0.00310 -0.25662 -0.16947 -0.25831 90 2PZ 0.22370 0.06631 -0.29128 -0.28240 -0.26188 91 3S 0.49609 0.22634 0.51322 0.15079 -1.11440 92 3PX 0.46892 -0.01256 0.26961 0.03917 0.20827 93 3PY 0.67089 -0.03889 1.14465 0.74980 0.63946 94 3PZ -0.70271 -0.11132 1.05097 0.96406 0.65944 95 4XX 0.00818 0.04416 0.01358 0.03294 0.03618 96 4YY 0.03562 -0.02120 0.04279 0.02816 0.02238 97 4ZZ -0.02531 0.01326 -0.01393 -0.03294 0.01205 98 4XY 0.00250 -0.00434 -0.00559 -0.00752 -0.06119 99 4XZ -0.00366 0.06527 -0.00796 -0.00123 -0.00481 100 4YZ -0.01169 0.03943 -0.01749 -0.02249 -0.06394 101 12 H 1S -0.08091 0.10605 -0.17403 -0.29659 -0.25870 102 2S -0.10141 -0.29819 1.03353 1.01056 1.13570 103 13 H 1S 0.12853 -0.00642 -0.09365 -0.03815 0.09093 104 2S -0.41136 0.07191 0.04057 0.16207 -0.22029 105 14 H 1S -0.12858 -0.00650 0.09358 0.03791 0.09048 106 2S 0.41191 0.07209 -0.04023 -0.16067 -0.21812 107 15 C 1S 0.01251 0.00743 -0.02294 0.00878 -0.01515 108 2S -0.12976 -0.05241 0.05663 -0.18434 0.32571 109 2PX 0.04689 -0.08924 -0.20721 0.12054 -0.21656 110 2PY -0.15761 -0.05243 -0.41100 -0.00779 -0.21237 111 2PZ -0.15106 -0.08429 -0.50870 0.14683 -0.32043 112 3S 0.51791 -0.45077 1.39778 0.44321 -0.68813 113 3PX -0.14569 0.06070 1.00426 -0.16132 0.50608 114 3PY 0.33179 0.38398 1.91176 -0.43819 0.43500 115 3PZ 0.87674 0.24555 1.78099 -0.55060 0.66385 116 4XX -0.01217 0.01698 -0.00078 -0.01955 0.00480 117 4YY 0.01567 -0.02269 0.07392 -0.00893 0.02087 118 4ZZ 0.00369 -0.00334 -0.02506 -0.00455 0.02019 119 4XY 0.00728 -0.01075 -0.02289 0.00061 -0.06038 120 4XZ 0.01641 0.01267 -0.02856 -0.00399 -0.02711 121 4YZ 0.01603 0.04154 -0.02387 0.00130 -0.04451 122 16 H 1S 0.02196 0.18740 -0.33063 0.12670 -0.30991 123 2S 0.20932 0.14451 1.68740 -0.54993 1.03024 124 17 C 1S -0.01252 0.00742 0.02295 -0.00875 -0.01514 125 2S 0.12979 -0.05238 -0.05669 0.18455 0.32596 126 2PX -0.04665 -0.08925 0.20730 -0.12018 -0.21584 127 2PY -0.15763 0.05207 -0.41070 -0.00800 0.21225 128 2PZ 0.15142 -0.08404 0.50912 -0.14644 -0.31981 129 3S -0.51785 -0.45090 -1.39798 -0.44453 -0.69112 130 3PX 0.14507 0.06114 -1.00466 0.16010 0.50208 131 3PY 0.33179 -0.38254 1.91053 -0.43790 -0.43569 132 3PZ -0.87784 0.24451 -1.78268 0.54997 0.66040 133 4XX 0.01216 0.01698 0.00078 0.01961 0.00475 134 4YY -0.01562 -0.02278 -0.07396 0.00896 0.02094 135 4ZZ -0.00373 -0.00327 0.02509 0.00446 0.02010 136 4XY 0.00720 0.01077 -0.02289 0.00052 0.06034 137 4XZ -0.01643 0.01267 0.02858 0.00405 -0.02720 138 4YZ 0.01606 -0.04151 -0.02383 0.00117 0.04448 139 18 H 1S -0.02209 0.18752 0.33077 -0.12609 -0.30961 140 2S -0.21003 0.14377 -1.68781 0.54877 1.02816 141 19 O 1S -0.00236 0.00788 0.00257 0.00555 0.01245 142 2S 0.06294 -0.25680 0.07326 0.04106 0.02682 143 2PX -0.06060 -0.11470 -0.02356 -0.03458 -0.04235 144 2PY -0.04022 0.16491 -0.01477 0.06054 0.12145 145 2PZ 0.06635 -0.17196 0.01514 0.05697 0.02550 146 3S -0.00314 0.07275 -0.34693 -0.21138 -0.26323 147 3PX -0.04212 0.21793 0.09154 0.12899 0.10909 148 3PY 0.00255 -0.33375 -0.07957 -0.14789 -0.35093 149 3PZ 0.01080 0.08141 -0.06611 -0.10986 -0.06758 150 4XX 0.02118 -0.09694 0.02555 -0.00556 0.02676 151 4YY 0.00196 -0.08524 0.00194 0.01509 -0.03010 152 4ZZ 0.02924 -0.06049 0.03116 0.02670 0.02919 153 4XY 0.00182 -0.04627 0.02084 0.02516 0.00425 154 4XZ 0.01736 -0.02512 0.00441 0.02154 0.01475 155 4YZ 0.00598 -0.01657 0.00430 0.00000 0.01257 156 20 O 1S 0.00236 0.00789 -0.00257 -0.00553 0.01245 157 2S -0.06258 -0.25685 -0.07321 -0.04136 0.02694 158 2PX 0.06082 -0.11455 0.02359 0.03444 -0.04235 159 2PY -0.04008 -0.16509 -0.01474 0.06031 -0.12134 160 2PZ -0.06612 -0.17203 -0.01508 -0.05718 0.02557 161 3S 0.00297 0.07241 0.34682 0.21153 -0.26363 162 3PX 0.04177 0.21803 -0.09149 -0.12884 0.10909 163 3PY 0.00211 0.33399 -0.07961 -0.14737 0.35077 164 3PZ -0.01080 0.08131 0.06608 0.10999 -0.06779 165 4XX -0.02108 -0.09700 -0.02556 0.00548 0.02679 166 4YY -0.00185 -0.08520 -0.00190 -0.01523 -0.03010 167 4ZZ -0.02912 -0.06051 -0.03116 -0.02674 0.02925 168 4XY 0.00176 0.04622 0.02083 0.02520 -0.00423 169 4XZ -0.01732 -0.02516 -0.00443 -0.02155 0.01476 170 4YZ 0.00591 0.01657 0.00429 -0.00001 -0.01255 171 21 C 1S 0.00003 -0.03050 0.00001 -0.00002 0.01445 172 2S 0.00040 -0.59679 0.00000 -0.00032 -0.09412 173 2PX -0.00033 0.17551 0.00006 -0.00009 -0.01064 174 2PY -0.01726 0.00004 0.01736 -0.05022 -0.00007 175 2PZ 0.00024 -0.18806 -0.00006 0.00005 -0.07993 176 3S -0.00092 1.37923 -0.00004 0.00083 0.36029 177 3PX 0.00074 -0.66894 -0.00013 0.00010 -0.14462 178 3PY 0.02804 -0.00014 -0.07678 0.08528 0.00007 179 3PZ -0.00060 0.38084 0.00017 -0.00024 -0.06958 180 4XX 0.00002 0.03391 0.00000 0.00001 0.00608 181 4YY 0.00002 -0.03070 -0.00001 0.00002 0.02724 182 4ZZ 0.00002 -0.08760 0.00001 -0.00007 -0.00015 183 4XY 0.00196 0.00000 -0.00514 0.02282 0.00001 184 4XZ -0.00002 0.00034 0.00001 -0.00003 -0.04135 185 4YZ -0.01320 -0.00002 0.00648 0.01570 0.00000 186 22 H 1S 0.00027 0.03556 0.00001 0.00003 0.07709 187 2S -0.00044 -0.04206 0.00012 -0.00042 -0.07120 188 23 H 1S 0.00011 -0.26653 0.00006 -0.00021 0.15189 189 2S 0.00060 -0.39422 -0.00012 0.00014 -0.15672 96 97 98 99 100 V V V V V Eigenvalues -- 0.88444 0.88520 0.88709 0.89806 0.91385 1 1 C 1S -0.00449 0.00099 -0.00613 -0.00794 0.01277 2 2S -0.25235 -0.11346 0.07322 0.11594 0.04807 3 2PX 0.16266 -0.01545 0.31249 -0.45770 -0.26023 4 2PY -0.05593 0.04097 0.17681 -0.02621 -0.05511 5 2PZ -0.20838 -0.24288 -0.06698 0.10690 -0.08734 6 3S 0.65562 0.53156 -0.30293 0.28203 -0.28302 7 3PX -0.12258 0.05431 -0.62312 0.85855 0.44128 8 3PY 0.10464 -0.60589 -0.91160 0.16096 -0.14818 9 3PZ 0.22673 0.89714 0.51447 -0.35060 0.06905 10 4XX -0.02785 -0.01913 -0.02331 0.00419 0.02411 11 4YY -0.04040 -0.00722 0.01673 0.03689 -0.02472 12 4ZZ 0.01934 0.02119 0.00681 -0.01725 0.01582 13 4XY -0.06981 0.01060 -0.01414 0.01026 0.01561 14 4XZ -0.01373 0.00990 -0.03612 0.07605 0.01082 15 4YZ 0.05833 0.04955 0.00010 0.00324 0.02987 16 2 C 1S 0.00184 0.02141 -0.02358 0.01638 0.00614 17 2S -0.16973 -0.37561 0.20986 -0.23070 -0.11125 18 2PX -0.05343 -0.12806 -0.11769 -0.05363 0.01984 19 2PY -0.20159 -0.62033 0.14108 -0.23588 -0.26357 20 2PZ -0.04166 -0.12015 -0.21402 0.06384 -0.02670 21 3S -0.05829 -0.00953 -1.22530 0.36689 0.31431 22 3PX 0.16722 0.88238 0.94940 -0.23008 0.03673 23 3PY 0.69007 1.87219 -0.13293 0.79156 0.44634 24 3PZ 0.04533 0.93655 1.13625 -0.41126 0.33606 25 4XX -0.01970 -0.06471 0.01686 -0.05981 -0.03331 26 4YY 0.00827 0.07717 -0.04741 0.01928 0.04418 27 4ZZ -0.02840 -0.06079 0.02147 0.01071 -0.02960 28 4XY -0.00771 -0.03112 -0.04845 0.01335 -0.00578 29 4XZ -0.02256 -0.02821 -0.00816 -0.03229 -0.00732 30 4YZ -0.03218 -0.05464 -0.02215 0.00044 -0.01771 31 3 C 1S 0.00227 -0.02135 0.02358 0.01639 0.00616 32 2S -0.17825 0.37167 -0.21021 -0.23068 -0.11127 33 2PX -0.05665 0.12700 0.11773 -0.05384 0.02004 34 2PY 0.21561 -0.61512 0.14182 0.23628 0.26379 35 2PZ -0.04562 0.11947 0.21372 0.06379 -0.02683 36 3S -0.06107 0.00747 1.22488 0.36640 0.31459 37 3PX 0.19143 -0.87849 -0.94925 -0.22996 0.03608 38 3PY -0.73351 1.85399 -0.13573 -0.79298 -0.44677 39 3PZ 0.07253 -0.93629 -1.13604 -0.41134 0.33585 40 4XX -0.02115 0.06421 -0.01691 -0.05986 -0.03334 41 4YY 0.00993 -0.07695 0.04743 0.01933 0.04424 42 4ZZ -0.02980 0.06011 -0.02154 0.01069 -0.02961 43 4XY 0.00857 -0.03086 -0.04841 -0.01338 0.00578 44 4XZ -0.02326 0.02774 0.00817 -0.03228 -0.00728 45 4YZ 0.03347 -0.05374 -0.02209 -0.00046 0.01767 46 4 C 1S -0.00449 -0.00108 0.00612 -0.00793 0.01276 47 2S -0.25478 0.10715 -0.07416 0.11587 0.04847 48 2PX 0.16402 0.01940 -0.31173 -0.45811 -0.26015 49 2PY 0.05416 0.04261 0.17703 0.02631 0.05488 50 2PZ -0.21473 0.23778 0.06622 0.10715 -0.08723 51 3S 0.66689 -0.51496 0.30558 0.28244 -0.28365 52 3PX -0.12574 -0.05719 0.62253 0.85945 0.44113 53 3PY -0.08613 -0.60907 -0.91234 -0.16161 0.14826 54 3PZ 0.25082 -0.89098 -0.51310 -0.35180 0.06844 55 4XX -0.02840 0.01843 0.02320 0.00426 0.02407 56 4YY -0.04050 0.00628 -0.01686 0.03686 -0.02474 57 4ZZ 0.01988 -0.02071 -0.00673 -0.01727 0.01593 58 4XY 0.06960 0.01227 -0.01390 -0.01026 -0.01559 59 4XZ -0.01368 -0.01027 0.03605 0.07608 0.01084 60 4YZ -0.05947 0.04806 -0.00007 -0.00326 -0.02984 61 5 H 1S -0.21760 -0.04859 -0.24332 0.08331 0.20440 62 2S 0.08805 -0.21220 0.70950 -0.71782 -0.26912 63 6 H 1S 0.31761 0.01952 0.13491 -0.28647 0.11519 64 2S -0.62984 -0.37669 -0.35758 0.78181 0.15312 65 7 H 1S -0.21952 0.04344 0.24251 0.08360 0.20403 66 2S 0.08691 0.21395 -0.70905 -0.71881 -0.26833 67 8 H 1S 0.31871 -0.01176 -0.13383 -0.28651 0.11504 68 2S -0.64134 0.36113 0.35502 0.78247 0.15336 69 9 C 1S 0.00226 -0.00501 0.00751 0.00499 0.00012 70 2S -0.38510 -0.08655 -0.25046 -0.04381 -0.02179 71 2PX -0.07978 0.03084 -0.00799 0.06989 0.09928 72 2PY -0.17569 -0.06813 -0.09121 -0.09686 -0.06920 73 2PZ 0.28390 -0.02003 0.37550 -0.00098 0.07433 74 3S 0.94559 0.41450 0.66256 0.07928 0.08815 75 3PX 0.03116 -0.06321 0.00017 -0.17659 -0.23628 76 3PY 0.45724 -0.17716 0.25448 0.22521 0.08112 77 3PZ -0.50663 0.11883 -1.04797 -0.11571 -0.15182 78 4XX -0.02970 -0.00487 -0.03134 -0.00713 -0.01459 79 4YY -0.01576 -0.00223 -0.01789 0.01743 0.00753 80 4ZZ -0.01383 0.00080 0.01031 -0.02253 0.00086 81 4XY -0.04670 -0.00657 -0.00212 -0.00819 -0.01543 82 4XZ 0.02043 0.00525 0.01023 -0.02420 0.03471 83 4YZ -0.06438 0.00423 -0.02111 0.02711 0.00867 84 10 H 1S 0.24843 0.01123 0.27891 -0.07532 -0.00263 85 2S -0.92044 0.03414 -0.96010 -0.06925 -0.14605 86 11 C 1S 0.00214 0.00504 -0.00752 0.00499 0.00011 87 2S -0.38748 0.07841 0.25006 -0.04376 -0.02163 88 2PX -0.07914 -0.03268 0.00763 0.06983 0.09931 89 2PY 0.17714 -0.06432 -0.09127 0.09679 0.06942 90 2PZ 0.28388 0.02639 -0.37506 -0.00113 0.07428 91 3S 0.95732 -0.39402 -0.66145 0.07939 0.08786 92 3PX 0.02978 0.06410 0.00027 -0.17649 -0.23618 93 3PY -0.45220 -0.18702 0.25459 -0.22483 -0.08160 94 3PZ -0.50517 -0.12974 1.04743 -0.11529 -0.15126 95 4XX -0.02985 0.00422 0.03131 -0.00713 -0.01458 96 4YY -0.01574 0.00194 0.01785 0.01743 0.00752 97 4ZZ -0.01390 -0.00113 -0.01032 -0.02250 0.00089 98 4XY 0.04684 -0.00561 -0.00206 0.00818 0.01544 99 4XZ 0.02051 -0.00479 -0.01018 -0.02419 0.03474 100 4YZ 0.06427 0.00562 -0.02102 -0.02715 -0.00864 101 12 H 1S 0.24874 -0.00588 -0.27858 -0.07539 -0.00245 102 2S -0.92025 -0.05393 0.95915 -0.06890 -0.14605 103 13 H 1S 0.13473 -0.39848 0.18806 0.23022 0.27835 104 2S -0.59631 1.59883 -0.50103 -0.77267 -0.58683 105 14 H 1S 0.12592 0.40187 -0.18760 0.23009 0.27814 106 2S -0.55996 -1.61309 0.49939 -0.77180 -0.58621 107 15 C 1S -0.01243 -0.00132 0.00701 -0.00839 -0.00500 108 2S -0.10203 0.10170 -0.11905 0.22247 -0.10226 109 2PX -0.22284 0.18308 0.33423 -0.08951 0.06194 110 2PY -0.10517 -0.11034 -0.16617 -0.19095 0.06343 111 2PZ -0.26006 0.19922 0.27835 -0.25476 -0.00505 112 3S 0.12199 -1.06259 0.04432 -0.90042 0.46141 113 3PX 0.60169 -1.29183 -1.38423 0.31160 0.05080 114 3PY 0.27101 0.62180 1.08521 0.73584 -0.14630 115 3PZ 0.65359 -1.22389 -1.13784 0.67325 0.08994 116 4XX -0.00051 -0.02073 -0.02337 0.04778 0.01914 117 4YY -0.02602 0.02106 0.01027 -0.00919 -0.01481 118 4ZZ 0.02286 -0.02051 -0.01907 -0.00777 -0.02185 119 4XY -0.03470 -0.00847 0.03015 -0.00217 0.02178 120 4XZ -0.02739 -0.03869 -0.00115 -0.00084 0.00503 121 4YZ -0.03854 -0.00434 0.02872 0.00365 -0.01500 122 16 H 1S -0.17076 0.01851 0.15751 0.01108 0.02028 123 2S 0.73041 -0.46289 -0.73483 0.78926 -0.07369 124 17 C 1S -0.01246 0.00100 -0.00705 -0.00839 -0.00500 125 2S -0.09938 -0.10348 0.11899 0.22240 -0.10256 126 2PX -0.21772 -0.18858 -0.33500 -0.08951 0.06205 127 2PY 0.10790 -0.10764 -0.16595 0.19088 -0.06355 128 2PZ -0.25482 -0.20585 -0.27926 -0.25476 -0.00492 129 3S 0.09501 1.06407 -0.04470 -0.90046 0.46196 130 3PX 0.56730 1.30637 1.38603 0.31169 0.05054 131 3PY -0.28828 0.61552 1.08504 -0.73537 0.14726 132 3PZ 0.62225 1.23982 1.13933 0.67334 0.08963 133 4XX -0.00102 0.02074 0.02335 0.04774 0.01913 134 4YY -0.02543 -0.02163 -0.01028 -0.00918 -0.01482 135 4ZZ 0.02229 0.02107 0.01913 -0.00777 -0.02187 136 4XY 0.03479 -0.00753 0.03030 0.00218 -0.02176 137 4XZ -0.02832 0.03799 0.00103 -0.00087 0.00505 138 4YZ 0.03859 -0.00329 0.02888 -0.00365 0.01500 139 18 H 1S -0.17008 -0.02314 -0.15827 0.01115 0.02038 140 2S 0.71810 0.48183 0.73757 0.78914 -0.07431 141 19 O 1S -0.00682 -0.00101 0.00074 -0.00210 -0.00073 142 2S 0.00106 0.05291 0.03032 0.01563 -0.14980 143 2PX 0.03410 0.01072 -0.04324 0.03432 0.00866 144 2PY -0.08532 -0.05144 0.00100 -0.07894 0.21780 145 2PZ -0.00073 -0.01233 0.08002 0.00876 0.02318 146 3S 0.09157 -0.03776 -0.20317 0.10003 0.12752 147 3PX 0.00591 -0.02933 0.07828 -0.10973 -0.15093 148 3PY 0.23035 0.09188 -0.01142 0.19065 -0.31818 149 3PZ 0.02317 0.02431 -0.18147 0.02389 -0.09436 150 4XX -0.01650 0.00959 0.01004 0.01981 -0.04626 151 4YY 0.04385 0.01066 -0.00328 -0.01383 -0.03789 152 4ZZ -0.02379 0.02910 0.01245 0.02528 -0.07806 153 4XY -0.00015 -0.00689 0.01240 0.01128 -0.02718 154 4XZ -0.01935 0.00909 0.00564 0.01334 -0.01234 155 4YZ -0.01470 0.00492 0.00057 0.02857 -0.02712 156 20 O 1S -0.00685 0.00087 -0.00074 -0.00210 -0.00073 157 2S 0.00233 -0.05282 -0.03024 0.01557 -0.14971 158 2PX 0.03423 -0.00994 0.04331 0.03445 0.00860 159 2PY 0.08659 -0.04972 0.00104 0.07896 -0.21772 160 2PZ -0.00094 0.01239 -0.07991 0.00859 0.02347 161 3S 0.09026 0.03949 0.20291 0.10022 0.12747 162 3PX 0.00540 0.02947 -0.07815 -0.10980 -0.15108 163 3PY -0.23261 0.08710 -0.01144 -0.19073 0.31800 164 3PZ 0.02354 -0.02389 0.18133 0.02415 -0.09476 165 4XX -0.01622 -0.00991 -0.01006 0.01977 -0.04623 166 4YY 0.04410 -0.00970 0.00341 -0.01386 -0.03788 167 4ZZ -0.02314 -0.02958 -0.01248 0.02531 -0.07805 168 4XY 0.00030 -0.00690 0.01240 -0.01127 0.02718 169 4XZ -0.01916 -0.00948 -0.00569 0.01335 -0.01235 170 4YZ 0.01456 0.00520 0.00061 -0.02856 0.02710 171 21 C 1S -0.00137 0.00000 0.00002 -0.01681 0.00577 172 2S 0.11498 0.00138 -0.00007 0.34457 -0.95898 173 2PX 0.15855 0.00172 0.00019 -0.02493 -0.45032 174 2PY -0.00027 0.01360 0.05814 0.00008 -0.00017 175 2PZ -0.09571 -0.00106 -0.00029 0.31330 -0.25013 176 3S -0.37855 -0.00429 0.00011 -0.90232 2.60479 177 3PX -0.29844 -0.00341 -0.00054 0.21142 0.67177 178 3PY 0.00030 0.00341 -0.18112 -0.00020 0.00033 179 3PZ 0.50244 0.00544 0.00084 -0.63939 0.15562 180 4XX 0.00012 0.00002 0.00001 0.01001 -0.01698 181 4YY -0.02867 -0.00028 -0.00005 0.05319 -0.06142 182 4ZZ 0.02664 0.00028 0.00006 -0.06108 0.01456 183 4XY 0.00003 0.00197 -0.01272 -0.00003 0.00002 184 4XZ 0.04071 0.00044 0.00004 0.00323 -0.00553 185 4YZ 0.00022 -0.01887 0.01639 0.00000 0.00001 186 22 H 1S -0.05167 -0.00047 0.00009 -0.12117 0.34704 187 2S 0.41078 0.00455 0.00041 0.03836 -1.26433 188 23 H 1S -0.00461 -0.00007 0.00025 -0.39981 0.39550 189 2S -0.32227 -0.00343 -0.00081 1.09901 -0.93585 101 102 103 104 105 V V V V V Eigenvalues -- 0.93717 0.94030 0.95123 1.00794 1.01439 1 1 C 1S 0.02675 -0.02135 0.01200 0.00232 0.00031 2 2S -0.58001 -0.17088 -0.32956 0.23093 0.47194 3 2PX 0.06477 0.12033 -0.18177 0.07869 0.05691 4 2PY -0.27480 -0.03042 0.00183 0.01383 0.05821 5 2PZ -0.22356 -0.13477 -0.13710 0.08982 0.24384 6 3S 1.42097 0.73607 0.29152 -0.85008 -1.37975 7 3PX -0.13464 -0.30701 0.09423 -0.66637 -0.11509 8 3PY 1.15204 0.16405 -0.81318 0.22165 -0.14998 9 3PZ -0.07741 0.05149 0.72023 -0.15226 -0.08940 10 4XX 0.00368 -0.03291 0.06408 0.02527 -0.07381 11 4YY -0.04816 0.00039 -0.01239 0.00862 0.07133 12 4ZZ -0.00409 -0.01698 -0.09214 -0.00725 0.07068 13 4XY -0.00643 -0.05405 0.03009 0.02352 0.03535 14 4XZ -0.06431 -0.00473 0.02233 0.07107 0.00552 15 4YZ 0.01590 -0.01515 0.00656 -0.00041 0.03389 16 2 C 1S 0.00660 -0.00250 -0.01120 0.00772 0.00073 17 2S 0.19092 -0.44904 0.08893 0.43191 -0.03797 18 2PX 0.19667 0.04247 -0.30461 0.04068 -0.10244 19 2PY 0.04354 -0.38640 0.15156 0.08621 -0.05151 20 2PZ 0.10024 0.01514 -0.18364 -0.09768 -0.04420 21 3S -0.44952 1.18104 -1.32892 -2.11487 -0.29667 22 3PX -0.90114 -0.28424 1.62818 0.82997 0.60229 23 3PY -0.21367 0.81423 -0.13357 -0.22191 -0.44510 24 3PZ -0.83527 -0.55166 1.55444 0.50049 0.59765 25 4XX 0.03639 -0.04934 0.00147 -0.04639 -0.04196 26 4YY 0.04183 0.00234 -0.02678 0.08319 0.09373 27 4ZZ -0.04565 -0.02308 0.00242 -0.00302 -0.06579 28 4XY -0.00977 0.02775 0.01679 0.05922 -0.03016 29 4XZ 0.02710 -0.01989 -0.07271 -0.00974 0.02953 30 4YZ 0.01714 0.00136 -0.01103 -0.04281 -0.04325 31 3 C 1S -0.00660 -0.00252 0.01118 -0.00772 0.00067 32 2S -0.19167 -0.44844 -0.08979 -0.43164 -0.03955 33 2PX -0.19667 0.04213 0.30471 -0.04060 -0.10204 34 2PY 0.04412 0.38594 0.15231 0.08634 0.05179 35 2PZ -0.10018 0.01473 0.18353 0.09762 -0.04422 36 3S 0.45139 1.17774 1.33119 2.11476 -0.28951 37 3PX 0.90086 -0.28261 -1.62909 -0.83031 0.59938 38 3PY -0.21477 -0.81366 -0.13603 -0.22336 0.44536 39 3PZ 0.83412 -0.54989 -1.55547 -0.50032 0.59625 40 4XX -0.03648 -0.04926 -0.00156 0.04648 -0.04187 41 4YY -0.04183 0.00232 0.02676 -0.08339 0.09359 42 4ZZ 0.04563 -0.02313 -0.00244 0.00317 -0.06592 43 4XY -0.00984 -0.02778 0.01678 0.05918 0.03026 44 4XZ -0.02712 -0.01995 0.07265 0.00964 0.02953 45 4YZ 0.01718 -0.00141 -0.01104 -0.04281 0.04304 46 4 C 1S -0.02680 -0.02128 -0.01205 -0.00229 0.00029 47 2S 0.57972 -0.17250 0.32919 -0.23178 0.47105 48 2PX -0.06438 0.12031 0.18208 -0.07896 0.05708 49 2PY -0.27474 0.03088 0.00204 0.01406 -0.05785 50 2PZ 0.22356 -0.13547 0.13677 -0.09047 0.24341 51 3S -1.41970 0.73896 -0.28956 0.85242 -1.37704 52 3PX 0.13349 -0.30770 -0.09458 0.66674 -0.11371 53 3PY 1.15200 -0.16471 -0.81425 0.22168 0.15004 54 3PZ 0.07660 0.05278 -0.71948 0.15278 -0.08816 55 4XX -0.00369 -0.03282 -0.06420 -0.02512 -0.07389 56 4YY 0.04817 0.00033 0.01243 -0.00876 0.07124 57 4ZZ 0.00400 -0.01718 0.09211 0.00714 0.07070 58 4XY -0.00629 0.05399 0.03013 0.02344 -0.03534 59 4XZ 0.06431 -0.00485 -0.02229 -0.07107 0.00538 60 4YZ 0.01595 0.01510 0.00662 -0.00038 -0.03392 61 5 H 1S 0.22154 -0.23309 0.43713 0.12849 -0.24139 62 2S -0.50197 0.26491 -0.59435 0.23849 0.60261 63 6 H 1S 0.50819 -0.05385 0.05861 -0.23773 -0.19813 64 2S -1.05482 -0.35749 -0.10124 0.24269 0.44865 65 7 H 1S -0.22196 -0.23194 -0.43761 -0.12753 -0.24181 66 2S 0.50268 0.26345 0.59444 -0.24052 0.60179 67 8 H 1S -0.50840 -0.05276 -0.05885 0.23819 -0.19735 68 2S 1.05433 -0.35981 0.10051 -0.24364 0.44699 69 9 C 1S -0.00269 -0.01083 0.00757 0.01581 0.00964 70 2S 0.10743 0.13811 -0.13143 0.81370 0.22087 71 2PX 0.06096 -0.16645 -0.02486 -0.07800 -0.09863 72 2PY -0.19470 0.15636 0.10366 -0.03340 -0.02801 73 2PZ -0.04531 -0.26782 0.05753 -0.15583 -0.01264 74 3S -0.21067 -0.52837 0.06311 -2.52084 -0.44915 75 3PX 0.08619 0.23869 -0.23099 0.17121 0.29518 76 3PY 0.48037 -0.37864 -0.16791 0.52591 -0.13507 77 3PZ 0.86815 0.52148 -0.70170 0.65565 0.06672 78 4XX -0.00884 0.02853 -0.01584 0.03442 -0.02803 79 4YY -0.01795 0.00035 0.00434 0.01004 0.03110 80 4ZZ 0.04429 -0.01221 -0.01950 0.05308 0.02137 81 4XY -0.00088 -0.05106 0.00006 -0.00128 0.05773 82 4XZ 0.05258 -0.01033 -0.03499 0.04568 -0.03833 83 4YZ -0.02775 0.04387 0.02383 -0.00555 -0.03676 84 10 H 1S 0.27710 -0.18576 -0.14113 0.02177 0.14047 85 2S 0.01153 0.70170 -0.15872 0.71315 0.12675 86 11 C 1S 0.00268 -0.01082 -0.00759 -0.01583 0.00957 87 2S -0.10721 0.13791 0.13158 -0.81428 0.21986 88 2PX -0.06110 -0.16643 0.02439 0.07832 -0.09914 89 2PY -0.19496 -0.15649 0.10334 -0.03337 0.02853 90 2PZ 0.04492 -0.26757 -0.05818 0.15585 -0.01249 91 3S 0.20988 -0.52825 -0.06408 2.52193 -0.44959 92 3PX -0.08597 0.23841 0.23167 -0.17214 0.29577 93 3PY 0.48061 0.37849 -0.16687 0.52541 0.13168 94 3PZ -0.86741 0.52075 0.70279 -0.65589 0.06439 95 4XX 0.00889 0.02846 0.01588 -0.03439 -0.02808 96 4YY 0.01792 0.00033 -0.00433 -0.01013 0.03102 97 4ZZ -0.04426 -0.01216 0.01947 -0.05308 0.02114 98 4XY -0.00086 0.05105 0.00022 -0.00125 -0.05779 99 4XZ -0.05261 -0.01034 0.03496 -0.04559 -0.03866 100 4YZ -0.02787 -0.04388 0.02376 -0.00559 0.03674 101 12 H 1S -0.27743 -0.18561 0.14078 -0.02194 0.13995 102 2S -0.01033 0.70108 0.16006 -0.71352 0.12487 103 13 H 1S -0.02871 0.19339 0.14258 -0.13065 0.39249 104 2S -0.14908 -0.96717 -0.38255 -0.15608 -0.14136 105 14 H 1S 0.02896 0.19378 -0.14236 0.13003 0.39275 106 2S 0.14734 -0.96856 0.38101 0.15626 -0.14050 107 15 C 1S 0.00093 0.00626 -0.00336 -0.01325 -0.01532 108 2S -0.33664 -0.25517 0.25444 -0.46563 -0.49441 109 2PX 0.00611 0.10582 0.04307 0.12745 -0.10285 110 2PY 0.06943 0.08069 -0.27269 -0.27579 0.19401 111 2PZ 0.04221 0.18660 0.06767 0.14928 0.07555 112 3S 1.22526 0.00941 -0.85579 1.85037 1.67094 113 3PX 0.12534 -0.23128 -0.91494 -1.13509 0.08598 114 3PY -0.46786 0.26254 2.07332 2.34399 -0.98323 115 3PZ 0.05968 -0.30496 -0.84572 -1.23894 -0.25034 116 4XX -0.00623 -0.01928 -0.00078 -0.02104 -0.01983 117 4YY -0.01673 -0.04806 0.03741 0.02623 -0.02321 118 4ZZ -0.02340 0.03335 -0.01373 -0.06150 -0.02409 119 4XY -0.01122 0.02313 0.01311 -0.00551 0.00860 120 4XZ 0.00248 0.03609 -0.03189 -0.06787 -0.02819 121 4YZ -0.00729 0.08451 0.01248 -0.03106 -0.05312 122 16 H 1S 0.03581 0.32959 -0.13390 -0.22510 -0.25409 123 2S -0.32582 -0.57768 0.29761 -0.22888 -0.46384 124 17 C 1S -0.00092 0.00625 0.00337 0.01327 -0.01530 125 2S 0.33635 -0.25511 -0.25496 0.46633 -0.49415 126 2PX -0.00588 0.10588 -0.04294 -0.12713 -0.10296 127 2PY 0.06932 -0.08018 -0.27284 -0.27571 -0.19455 128 2PZ -0.04198 0.18679 -0.06716 -0.14916 0.07541 129 3S -1.22554 0.00960 0.85544 -1.85175 1.67023 130 3PX -0.12572 -0.23229 0.91434 1.13486 0.08799 131 3PY -0.46861 -0.26566 2.07325 2.34389 0.98813 132 3PZ -0.05971 -0.30589 0.84380 1.23797 -0.24812 133 4XX 0.00621 -0.01929 0.00073 0.02105 -0.01976 134 4YY 0.01664 -0.04812 -0.03749 -0.02623 -0.02321 135 4ZZ 0.02347 0.03340 0.01380 0.06156 -0.02412 136 4XY -0.01125 -0.02311 0.01311 -0.00542 -0.00861 137 4XZ -0.00240 0.03607 0.03193 0.06792 -0.02805 138 4YZ -0.00744 -0.08447 0.01235 -0.03102 0.05309 139 18 H 1S -0.03519 0.32944 0.13454 0.22553 -0.25376 140 2S 0.32500 -0.57743 -0.29861 0.22943 -0.46389 141 19 O 1S -0.00954 -0.00332 0.00861 -0.00799 -0.00260 142 2S -0.01617 0.02265 -0.14143 -0.09482 0.01639 143 2PX 0.13683 0.00503 0.10108 -0.01840 0.06809 144 2PY -0.01940 -0.14685 0.11209 -0.05892 0.12738 145 2PZ -0.04496 0.05108 -0.21542 0.06379 -0.01981 146 3S 0.33803 -0.02758 0.04997 0.15630 0.12971 147 3PX -0.38644 0.03462 0.11454 0.00590 -0.11119 148 3PY 0.05718 0.16101 -0.18410 0.08419 -0.12061 149 3PZ -0.00657 -0.08112 0.32899 -0.00443 0.05006 150 4XX -0.01963 0.00606 -0.07366 -0.04066 0.00264 151 4YY -0.03568 0.02171 -0.00343 -0.06420 -0.00318 152 4ZZ 0.03846 0.00235 -0.02749 0.00570 0.00239 153 4XY 0.01737 0.00597 -0.00552 0.01213 0.04042 154 4XZ 0.00826 -0.02934 -0.01720 -0.04140 0.00379 155 4YZ 0.00036 -0.02008 -0.00115 0.02120 0.01873 156 20 O 1S 0.00954 -0.00331 -0.00862 0.00800 -0.00260 157 2S 0.01618 0.02234 0.14144 0.09475 0.01509 158 2PX -0.13690 0.00544 -0.10101 0.01815 0.06700 159 2PY -0.01919 0.14668 0.11262 -0.05882 -0.12864 160 2PZ 0.04499 0.05050 0.21532 -0.06359 -0.01959 161 3S -0.33804 -0.02704 -0.04977 -0.15663 0.13281 162 3PX 0.38662 0.03428 -0.11442 -0.00546 -0.10920 163 3PY 0.05699 -0.16075 -0.18492 0.08424 0.12288 164 3PZ 0.00656 -0.08044 -0.32887 0.00405 0.04987 165 4XX 0.01964 0.00591 0.07368 0.04062 0.00238 166 4YY 0.03568 0.02166 0.00346 0.06421 -0.00339 167 4ZZ -0.03844 0.00233 0.02750 -0.00572 0.00166 168 4XY 0.01736 -0.00601 -0.00552 0.01226 -0.04036 169 4XZ -0.00831 -0.02936 0.01713 0.04141 0.00384 170 4YZ 0.00035 0.02008 -0.00113 0.02115 -0.01863 171 21 C 1S 0.00000 0.00221 -0.00001 -0.00003 0.03072 172 2S -0.00006 -0.06408 0.00035 -0.00042 0.54743 173 2PX 0.00011 0.13795 0.00045 0.00003 0.00653 174 2PY 0.01824 0.00012 -0.11485 0.01172 0.00044 175 2PZ 0.00000 0.00183 0.00019 0.00005 -0.00337 176 3S -0.00010 -0.06977 -0.00137 0.00085 -1.11884 177 3PX 0.00017 0.08406 -0.00031 -0.00032 0.03326 178 3PY -0.12160 -0.00025 0.44932 0.05117 -0.00129 179 3PZ 0.00026 0.31988 0.00009 -0.00009 -0.07544 180 4XX -0.00002 -0.01130 0.00000 0.00005 -0.00459 181 4YY -0.00004 -0.05705 -0.00002 -0.00002 0.05956 182 4ZZ 0.00004 0.04847 0.00002 -0.00011 0.04990 183 4XY 0.04031 -0.00006 0.04887 0.01249 0.00004 184 4XZ -0.00001 0.02221 0.00003 0.00002 -0.00603 185 4YZ -0.02863 0.00005 -0.01797 -0.01846 -0.00021 186 22 H 1S -0.00018 -0.15619 -0.00040 0.00005 0.00058 187 2S 0.00010 0.14008 0.00077 -0.00022 0.32625 188 23 H 1S 0.00007 0.09064 -0.00025 -0.00032 0.13873 189 2S -0.00035 -0.37480 0.00027 0.00035 0.11020 106 107 108 109 110 V V V V V Eigenvalues -- 1.02296 1.02723 1.09207 1.09919 1.11414 1 1 C 1S 0.00742 0.00469 -0.01167 0.00040 -0.01171 2 2S 0.10506 -0.35529 0.24813 -0.10927 -0.32109 3 2PX -0.06241 -0.01809 0.07778 0.16492 -0.13862 4 2PY 0.06540 -0.23727 0.11584 -0.08609 -0.02991 5 2PZ 0.05848 -0.26275 0.10656 -0.06422 -0.03513 6 3S -0.35459 0.97402 -0.33752 0.07122 0.77737 7 3PX -0.04621 0.02502 -0.45721 -0.24396 0.42543 8 3PY -0.19487 0.39278 -0.34380 0.18711 0.19212 9 3PZ -0.15405 0.59271 -0.32370 0.51680 0.12863 10 4XX 0.01661 0.01518 -0.02895 -0.01054 -0.01840 11 4YY 0.00416 -0.03535 0.02045 -0.00057 -0.04192 12 4ZZ 0.00472 -0.02502 0.03150 -0.00568 0.00570 13 4XY 0.01154 0.11392 -0.01249 0.09022 0.03022 14 4XZ 0.01819 0.01730 -0.02202 -0.02391 0.05806 15 4YZ -0.00543 0.01918 -0.02021 0.04157 0.05645 16 2 C 1S 0.01109 0.00054 0.01216 -0.02074 -0.01137 17 2S 0.20540 0.22200 -0.11691 -0.82675 0.05662 18 2PX -0.13552 -0.11969 -0.05080 0.03388 -0.00563 19 2PY 0.06629 -0.10428 -0.05034 -0.03947 0.11194 20 2PZ 0.01946 -0.06898 0.05421 0.10217 -0.05809 21 3S -0.96898 -1.03340 0.34260 2.75215 -0.53161 22 3PX 0.49425 0.72893 -0.15995 -0.40512 0.17679 23 3PY -0.01461 0.02799 0.36899 -0.61415 -0.13573 24 3PZ 0.25839 0.58458 -0.38299 -0.35697 0.15996 25 4XX -0.00475 -0.01550 0.03846 0.02455 -0.01696 26 4YY 0.01046 0.04117 -0.02372 -0.02320 0.02732 27 4ZZ 0.02269 -0.01531 -0.00576 -0.09209 -0.01676 28 4XY -0.00816 0.00149 0.00937 -0.02555 0.03094 29 4XZ -0.01038 -0.01611 0.02318 0.01913 -0.03538 30 4YZ -0.00520 -0.00434 -0.00480 0.02563 -0.05509 31 3 C 1S -0.01109 0.00050 -0.01210 -0.02076 -0.01140 32 2S -0.20639 0.22126 0.11889 -0.82669 0.05750 33 2PX 0.13645 -0.11920 0.05074 0.03402 -0.00562 34 2PY 0.06568 0.10450 -0.05021 0.03920 -0.11151 35 2PZ -0.01905 -0.06921 -0.05430 0.10211 -0.05835 36 3S 0.97530 -1.03055 -0.34856 2.75122 -0.53178 37 3PX -0.49977 0.72782 0.16060 -0.40495 0.17694 38 3PY -0.01624 -0.02740 0.36706 0.61560 0.13505 39 3PZ -0.26299 0.58438 0.38309 -0.35673 0.16172 40 4XX 0.00495 -0.01553 -0.03851 0.02448 -0.01706 41 4YY -0.01098 0.04120 0.02369 -0.02314 0.02744 42 4ZZ -0.02238 -0.01542 0.00606 -0.09208 -0.01675 43 4XY -0.00822 -0.00160 0.00932 0.02557 -0.03087 44 4XZ 0.01036 -0.01610 -0.02320 0.01900 -0.03524 45 4YZ -0.00540 0.00431 -0.00488 -0.02567 0.05500 46 4 C 1S -0.00743 0.00465 0.01168 0.00041 -0.01163 47 2S -0.10485 -0.35534 -0.24800 -0.11008 -0.32066 48 2PX 0.06225 -0.01793 -0.07816 0.16467 -0.13902 49 2PY 0.06450 0.23737 0.11568 0.08639 0.02998 50 2PZ -0.05819 -0.26301 -0.10669 -0.06461 -0.03505 51 3S 0.35451 0.97421 0.33813 0.07250 0.77536 52 3PX 0.04667 0.02536 0.45756 -0.24262 0.42751 53 3PY -0.19348 -0.39344 -0.34316 -0.18843 -0.19144 54 3PZ 0.15192 0.59394 0.32275 0.51836 0.12797 55 4XX -0.01643 0.01520 0.02908 -0.01043 -0.01832 56 4YY -0.00421 -0.03544 -0.02048 -0.00073 -0.04199 57 4ZZ -0.00482 -0.02503 -0.03155 -0.00572 0.00579 58 4XY 0.01216 -0.11386 -0.01228 -0.09029 -0.03021 59 4XZ -0.01828 0.01734 0.02202 -0.02376 0.05802 60 4YZ -0.00523 -0.01918 -0.02001 -0.04165 -0.05637 61 5 H 1S 0.06979 0.43262 -0.29343 0.14128 0.09219 62 2S 0.09561 -1.12710 0.88192 -0.22787 -0.75424 63 6 H 1S -0.06502 0.07309 -0.17684 -0.05074 -0.00873 64 2S 0.28596 -0.46886 0.23032 -0.37991 -0.01468 65 7 H 1S -0.07087 0.43231 0.29351 0.14194 0.09271 66 2S -0.09269 -1.12771 -0.88179 -0.23052 -0.75508 67 8 H 1S 0.06529 0.07302 0.17702 -0.05055 -0.00790 68 2S -0.28524 -0.46972 -0.22985 -0.38075 -0.01395 69 9 C 1S 0.01054 -0.00074 0.00462 0.00904 0.01456 70 2S -0.10648 0.04379 -0.08643 -0.21085 0.32843 71 2PX 0.18638 -0.06316 0.06181 0.13917 -0.16804 72 2PY 0.18755 0.06863 -0.01282 0.00788 -0.05662 73 2PZ 0.04746 -0.09581 -0.13378 0.01307 0.05930 74 3S 1.28441 -0.24021 0.37665 0.44924 -0.04402 75 3PX -0.36712 0.03933 0.16470 0.21854 0.43649 76 3PY -1.23224 -0.18785 -0.21582 -0.03832 0.33608 77 3PZ 0.10717 0.17251 1.10042 0.12021 -0.13144 78 4XX 0.01133 0.00969 -0.04109 0.05133 -0.02855 79 4YY 0.01924 -0.00771 0.00395 -0.05468 0.04725 80 4ZZ 0.02233 0.00415 0.05023 0.04405 0.02870 81 4XY -0.00703 0.01584 -0.01314 -0.01727 0.01434 82 4XZ 0.07239 0.01526 0.01465 -0.01269 0.00875 83 4YZ -0.00003 -0.04931 -0.00228 0.05339 0.08906 84 10 H 1S 0.07727 -0.00116 0.24491 0.08706 -0.02588 85 2S 0.14355 0.16903 0.29779 -0.04592 -0.02324 86 11 C 1S -0.01057 -0.00076 -0.00467 0.00903 0.01453 87 2S 0.10539 0.04494 0.08618 -0.21098 0.32928 88 2PX -0.18578 -0.06398 -0.06183 0.13914 -0.16836 89 2PY 0.18769 -0.06772 -0.01293 -0.00794 0.05681 90 2PZ -0.04710 -0.09614 0.13358 0.01329 0.05964 91 3S -1.28165 -0.24883 -0.37735 0.44954 -0.04788 92 3PX 0.36613 0.04068 -0.16601 0.21844 0.43508 93 3PY -1.23346 0.18130 -0.21578 0.03837 -0.33812 94 3PZ -0.10763 0.17234 -1.10035 0.11836 -0.13445 95 4XX -0.01127 0.00966 0.04100 0.05143 -0.02852 96 4YY -0.01933 -0.00777 -0.00394 -0.05472 0.04717 97 4ZZ -0.02242 0.00406 -0.05035 0.04397 0.02864 98 4XY -0.00676 -0.01585 -0.01310 0.01726 -0.01439 99 4XZ -0.07232 0.01496 -0.01460 -0.01272 0.00874 100 4YZ -0.00038 0.04932 -0.00204 -0.05334 -0.08909 101 12 H 1S -0.07775 -0.00150 -0.24515 0.08666 -0.02662 102 2S -0.14473 0.16877 -0.29768 -0.04645 -0.02409 103 13 H 1S -0.03757 0.12762 0.05106 0.10798 -0.09529 104 2S -0.20886 0.00605 0.25298 -0.29593 0.19273 105 14 H 1S 0.03568 0.12759 -0.05136 0.10767 -0.09516 106 2S 0.20920 0.00705 -0.25265 -0.29685 0.19294 107 15 C 1S 0.00457 -0.01305 -0.00843 0.01557 -0.01727 108 2S 0.29920 -0.43604 -0.29780 0.56383 -0.48793 109 2PX -0.02332 0.00564 -0.01862 0.08135 -0.10459 110 2PY -0.00066 0.15843 -0.03457 0.01726 -0.00853 111 2PZ 0.01058 0.05162 -0.01725 0.12155 0.00931 112 3S -1.20205 1.77667 0.82456 -1.77965 0.98485 113 3PX -0.09829 0.20141 0.10686 -0.69596 0.27253 114 3PY 0.22077 -0.73906 -0.17747 0.14267 -0.16480 115 3PZ -0.23081 0.11127 0.03152 -0.70149 0.04844 116 4XX -0.00143 0.00945 0.00595 -0.00595 -0.04623 117 4YY 0.00572 -0.04089 -0.00475 0.09244 -0.05718 118 4ZZ 0.02823 -0.03209 -0.03394 -0.01838 0.05673 119 4XY 0.00588 -0.01960 -0.00357 0.08275 -0.01817 120 4XZ 0.00398 -0.00929 -0.01782 0.01961 -0.02810 121 4YZ 0.01072 -0.04159 -0.00545 -0.01705 0.01907 122 16 H 1S 0.03527 -0.04315 -0.08708 -0.10266 -0.02547 123 2S 0.14923 -0.34956 -0.09948 -0.10683 -0.16536 124 17 C 1S -0.00446 -0.01308 0.00843 0.01559 -0.01725 125 2S -0.29534 -0.43780 0.29734 0.56449 -0.48721 126 2PX 0.02364 0.00591 0.01868 0.08140 -0.10457 127 2PY 0.00075 -0.15813 -0.03449 -0.01727 0.00856 128 2PZ -0.01106 0.05187 0.01700 0.12165 0.00924 129 3S 1.18775 1.78383 -0.82205 -1.78074 0.98154 130 3PX 0.09698 0.20047 -0.10559 -0.69646 0.27325 131 3PY 0.21407 0.73758 -0.17771 -0.14389 0.16477 132 3PZ 0.23098 0.11041 -0.02965 -0.70206 0.04999 133 4XX 0.00150 0.00943 -0.00584 -0.00591 -0.04633 134 4YY -0.00543 -0.04084 0.00461 0.09246 -0.05718 135 4ZZ -0.02805 -0.03232 0.03389 -0.01837 0.05693 136 4XY 0.00581 0.01964 -0.00336 -0.08273 0.01808 137 4XZ -0.00384 -0.00939 0.01783 0.01972 -0.02809 138 4YZ 0.01033 0.04167 -0.00546 0.01698 -0.01909 139 18 H 1S -0.03420 -0.04352 0.08752 -0.10269 -0.02462 140 2S -0.14594 -0.35053 0.10007 -0.10677 -0.16457 141 19 O 1S 0.00630 -0.00080 0.00158 0.00674 0.01301 142 2S 0.46017 -0.12814 -0.00537 0.07672 0.21749 143 2PX 0.26736 -0.05481 0.34321 -0.03132 0.07849 144 2PY -0.37396 0.06595 0.25215 0.11482 -0.13219 145 2PZ -0.03923 0.06645 -0.26288 -0.31492 -0.41593 146 3S -1.13319 0.11439 0.18515 -0.24538 -0.75770 147 3PX -0.45564 0.15819 -0.71590 0.24740 -0.11959 148 3PY 0.66014 -0.20914 -0.38827 -0.20320 0.16325 149 3PZ 0.00468 -0.18382 0.30267 0.61985 0.73003 150 4XX 0.12959 -0.07343 -0.09958 0.01246 0.14769 151 4YY 0.09200 -0.03542 0.04622 0.03110 -0.03203 152 4ZZ 0.21131 -0.01637 0.04738 0.00736 0.08803 153 4XY 0.01522 -0.05136 -0.01399 0.00632 0.04816 154 4XZ 0.00421 -0.00413 0.06620 0.02082 0.00934 155 4YZ 0.01368 0.04622 -0.00119 -0.01453 -0.02437 156 20 O 1S -0.00629 -0.00083 -0.00161 0.00674 0.01301 157 2S -0.45967 -0.13043 0.00482 0.07677 0.21721 158 2PX -0.26724 -0.05580 -0.34317 -0.03198 0.07797 159 2PY -0.37327 -0.06771 0.25218 -0.11441 0.13233 160 2PZ 0.03916 0.06637 0.26403 -0.31423 -0.41609 161 3S 1.13222 0.11975 -0.18366 -0.24563 -0.75808 162 3PX 0.45518 0.16005 0.71540 0.24863 -0.11796 163 3PY 0.65891 0.21230 -0.38818 0.20265 -0.16331 164 3PZ -0.00434 -0.18343 -0.30490 0.61889 0.73070 165 4XX -0.12930 -0.07416 0.09931 0.01270 0.14773 166 4YY -0.09180 -0.03590 -0.04623 0.03103 -0.03220 167 4ZZ -0.21126 -0.01729 -0.04757 0.00725 0.08791 168 4XY 0.01512 0.05141 -0.01384 -0.00635 -0.04810 169 4XZ -0.00422 -0.00419 -0.06626 0.02070 0.00917 170 4YZ 0.01391 -0.04618 -0.00127 0.01452 0.02442 171 21 C 1S -0.00005 -0.00094 -0.00001 0.02840 -0.03479 172 2S -0.00155 0.28479 -0.00029 0.55366 -0.49378 173 2PX -0.00075 0.33917 0.00002 0.10075 -0.03322 174 2PY 0.25330 0.00066 -0.00513 0.00002 0.00002 175 2PZ -0.00023 0.09405 0.00010 -0.02670 0.02148 176 3S 0.00392 -0.94791 0.00120 -1.65098 0.76676 177 3PX 0.00216 -1.00427 -0.00008 -0.29818 0.20800 178 3PY -0.75511 -0.00206 -0.36892 -0.00039 -0.00079 179 3PZ 0.00066 -0.17277 0.00038 -0.32317 -0.47149 180 4XX -0.00025 0.12181 0.00004 0.01964 -0.10752 181 4YY -0.00024 0.04730 -0.00001 0.02848 0.00335 182 4ZZ 0.00020 -0.11854 0.00001 0.01459 -0.03345 183 4XY -0.00346 -0.00004 0.14951 0.00014 0.00004 184 4XZ -0.00005 0.04078 0.00019 -0.05204 -0.15561 185 4YZ -0.10161 -0.00021 -0.05827 -0.00008 -0.00002 186 22 H 1S -0.00010 0.03435 -0.00008 0.10095 -0.05026 187 2S -0.00184 0.62711 -0.00016 0.47145 -0.32686 188 23 H 1S 0.00079 -0.47964 -0.00026 0.10588 -0.03821 189 2S -0.00242 1.02163 -0.00012 0.55906 0.19897 111 112 113 114 115 V V V V V Eigenvalues -- 1.14917 1.15185 1.18943 1.20406 1.25128 1 1 C 1S -0.02843 -0.00259 -0.03864 -0.01362 0.01257 2 2S -0.38632 -0.05448 -0.80639 -0.18873 0.28810 3 2PX 0.08602 -0.01481 -0.11808 0.00190 -0.15149 4 2PY -0.01168 0.04209 0.04727 -0.04688 0.01428 5 2PZ -0.12760 0.10702 0.03629 -0.16533 0.03507 6 3S 1.27737 -0.35391 2.25857 1.55668 -0.92267 7 3PX -0.42786 -0.06709 0.05036 -0.38277 0.81741 8 3PY 0.53883 -0.16669 0.30075 -1.06462 0.24120 9 3PZ 0.56685 -0.05073 -0.52426 0.43473 -0.39186 10 4XX 0.01104 0.00147 0.00533 0.00939 -0.00430 11 4YY -0.01725 0.01414 -0.07316 0.01414 0.01324 12 4ZZ -0.05099 -0.02485 -0.05716 -0.03760 0.02253 13 4XY 0.00173 0.00967 -0.06085 -0.00515 -0.00776 14 4XZ 0.06495 -0.04532 -0.00090 0.04327 -0.09958 15 4YZ 0.03492 0.00089 -0.08688 -0.06312 -0.00481 16 2 C 1S 0.00787 -0.00319 0.00510 -0.02077 -0.00104 17 2S -0.40073 -0.27194 0.07720 -0.20098 -0.27003 18 2PX 0.03868 -0.16553 -0.02923 -0.02832 0.02075 19 2PY 0.29263 -0.05654 -0.10045 -0.33615 0.05179 20 2PZ 0.14139 -0.01260 0.08608 0.02038 0.06972 21 3S -0.28120 0.38084 -0.78138 1.58074 0.88916 22 3PX 0.01269 0.43440 -0.17034 0.24518 -0.55974 23 3PY -0.60789 0.03850 0.86970 1.77753 -0.14126 24 3PZ -0.63088 0.26779 -0.95488 -0.38557 -0.33117 25 4XX 0.02638 0.03268 -0.05389 0.00346 0.04304 26 4YY -0.02251 -0.01584 -0.01803 -0.13682 0.00387 27 4ZZ -0.02474 -0.04196 0.06161 0.08054 -0.04660 28 4XY 0.04109 0.01487 0.01862 0.05782 -0.05128 29 4XZ -0.10566 -0.00337 0.00811 0.01911 0.02166 30 4YZ -0.03871 0.01703 0.00909 0.02219 0.07806 31 3 C 1S -0.00786 -0.00319 0.00505 0.02080 0.00095 32 2S 0.39962 -0.27324 0.07609 0.20137 0.26895 33 2PX -0.03918 -0.16528 -0.02930 0.02842 -0.02124 34 2PY 0.29297 0.05570 0.10105 -0.33584 0.05173 35 2PZ -0.14138 -0.01226 0.08622 -0.01993 -0.06987 36 3S 0.28365 0.38134 -0.77664 -1.58298 -0.88606 37 3PX -0.01169 0.43380 -0.17043 -0.24653 0.56171 38 3PY -0.60817 -0.03621 -0.87350 1.77545 -0.14217 39 3PZ 0.63095 0.26566 -0.95622 0.38150 0.33330 40 4XX -0.02622 0.03276 -0.05380 -0.00356 -0.04313 41 4YY 0.02235 -0.01592 -0.01837 0.13683 -0.00400 42 4ZZ 0.02463 -0.04205 0.06171 -0.08045 0.04674 43 4XY 0.04117 -0.01498 -0.01876 0.05775 -0.05126 44 4XZ 0.10575 -0.00364 0.00810 -0.01905 -0.02191 45 4YZ -0.03886 -0.01696 -0.00907 0.02201 0.07799 46 4 C 1S 0.02840 -0.00267 -0.03869 0.01350 -0.01243 47 2S 0.38584 -0.05573 -0.80718 0.18655 -0.28608 48 2PX -0.08559 -0.01457 -0.11802 -0.00208 0.15077 49 2PY -0.01187 -0.04191 -0.04716 -0.04694 0.01424 50 2PZ 0.12806 0.10667 0.03594 0.16545 -0.03505 51 3S -1.27791 -0.34998 2.26308 -1.55010 0.91620 52 3PX 0.42590 -0.06782 0.04944 0.38316 -0.81594 53 3PY 0.53932 0.16478 -0.29932 -1.06572 0.24306 54 3PZ -0.56778 -0.04916 -0.52302 -0.43582 0.39228 55 4XX -0.01106 0.00147 0.00533 -0.00948 0.00468 56 4YY 0.01730 0.01408 -0.07303 -0.01439 -0.01308 57 4ZZ 0.05087 -0.02499 -0.05738 0.03759 -0.02271 58 4XY 0.00171 -0.00969 0.06092 -0.00513 -0.00734 59 4XZ -0.06524 -0.04517 -0.00088 -0.04331 0.09961 60 4YZ 0.03507 -0.00104 0.08698 -0.06284 -0.00480 61 5 H 1S 0.00094 -0.08630 -0.10659 0.14342 -0.08652 62 2S -0.46074 0.24106 -0.36874 -0.08327 0.02836 63 6 H 1S -0.25534 -0.04398 -0.13622 -0.08337 0.18576 64 2S -0.49829 0.06771 -0.13500 -0.21038 0.35804 65 7 H 1S -0.00145 -0.08637 -0.10637 -0.14392 0.08714 66 2S 0.46304 0.23940 -0.36929 0.08249 -0.02819 67 8 H 1S 0.25502 -0.04459 -0.13657 0.08297 -0.18516 68 2S 0.49789 0.06616 -0.13577 0.20996 -0.35635 69 9 C 1S -0.00046 0.02009 -0.00440 0.00220 -0.00737 70 2S -0.58341 0.13869 0.00683 0.10211 -0.25456 71 2PX 0.10275 0.04477 0.03918 -0.09901 0.16286 72 2PY 0.09989 -0.07463 0.06226 0.14000 0.04399 73 2PZ -0.10541 0.14736 0.11877 0.07895 0.13907 74 3S 2.40205 0.24556 0.10523 0.94604 0.57605 75 3PX 0.78358 0.10052 0.27494 0.81610 -0.99955 76 3PY -1.00181 0.32087 -0.35996 -0.65105 -0.10753 77 3PZ 0.95127 -0.09125 0.11990 0.13900 -1.11215 78 4XX 0.01196 0.09069 -0.08428 0.02709 0.08973 79 4YY 0.00063 0.00655 -0.02579 0.00736 -0.00793 80 4ZZ 0.01226 -0.04731 0.10284 0.02366 -0.11850 81 4XY -0.00273 0.10460 0.12488 -0.01361 -0.00757 82 4XZ -0.01119 -0.03153 -0.02080 0.05652 -0.02430 83 4YZ -0.00632 -0.00931 -0.02986 0.01875 0.03734 84 10 H 1S 0.19166 0.04886 0.24734 0.01500 -0.33491 85 2S 0.19941 -0.18524 -0.10103 0.16660 -0.33929 86 11 C 1S 0.00049 0.02010 -0.00438 -0.00223 0.00743 87 2S 0.58304 0.13751 0.00671 -0.10247 0.25585 88 2PX -0.10218 0.04502 0.03911 0.09922 -0.16336 89 2PY 0.10002 0.07441 -0.06256 0.13991 0.04352 90 2PZ 0.10590 0.14709 0.11880 -0.07867 -0.13908 91 3S -2.40085 0.25057 0.10877 -0.94515 -0.57776 92 3PX -0.78374 0.10263 0.27757 -0.81578 1.00125 93 3PY -1.00242 -0.31882 0.36210 -0.65070 -0.10591 94 3PZ -0.95103 -0.08899 0.12135 -0.13869 1.11298 95 4XX -0.01171 0.09084 -0.08412 -0.02741 -0.08918 96 4YY -0.00074 0.00651 -0.02580 -0.00739 0.00788 97 4ZZ -0.01233 -0.04731 0.10289 -0.02344 0.11834 98 4XY -0.00303 -0.10458 -0.12486 -0.01407 -0.00718 99 4XZ 0.01109 -0.03151 -0.02063 -0.05659 0.02444 100 4YZ -0.00617 0.00931 0.02988 0.01880 0.03745 101 12 H 1S -0.19120 0.04924 0.24761 -0.01448 0.33501 102 2S -0.20033 -0.18466 -0.10018 -0.16732 0.34075 103 13 H 1S -0.09827 0.04714 -0.13640 0.54252 0.05577 104 2S -0.29851 -0.20086 -0.30736 0.82742 0.06678 105 14 H 1S 0.09849 0.04689 -0.13529 -0.54275 -0.05660 106 2S 0.29733 -0.20166 -0.30561 -0.82829 -0.06729 107 15 C 1S 0.00260 -0.00064 -0.00166 -0.00951 -0.04032 108 2S 0.01286 -0.04093 -0.18427 -0.35376 -0.90642 109 2PX 0.00677 0.01627 0.00067 -0.08105 -0.03413 110 2PY 0.05909 0.07524 -0.04395 -0.07638 -0.00023 111 2PZ 0.05694 0.02473 0.05193 -0.11855 0.15836 112 3S 0.39130 0.43492 0.02440 -0.07445 3.44889 113 3PX -0.62474 -0.04762 0.10549 0.45851 -0.04245 114 3PY -0.22603 -0.32196 0.42720 -0.85373 0.19746 115 3PZ -1.04010 -0.08305 0.14510 0.27961 -0.76981 116 4XX 0.05801 -0.02328 -0.00624 -0.02536 -0.04040 117 4YY -0.00406 0.00949 -0.02814 -0.01240 -0.01625 118 4ZZ -0.06672 0.00597 0.02304 -0.00041 -0.03167 119 4XY -0.03512 0.01177 -0.11165 0.02825 -0.06147 120 4XZ 0.01250 0.00405 0.00690 -0.05163 -0.07670 121 4YZ -0.05356 -0.04249 0.12680 0.00006 -0.01149 122 16 H 1S -0.39931 -0.07242 0.14182 -0.05148 -0.37777 123 2S -0.39266 -0.13720 -0.02432 0.02733 -0.65723 124 17 C 1S -0.00255 -0.00065 -0.00170 0.00952 0.04028 125 2S -0.01184 -0.04129 -0.18549 0.35363 0.90524 126 2PX -0.00639 0.01630 0.00046 0.08115 0.03373 127 2PY 0.05874 -0.07541 0.04409 -0.07618 -0.00007 128 2PZ -0.05668 0.02497 0.05168 0.11874 -0.15875 129 3S -0.39227 0.43788 0.02669 0.07354 -3.44680 130 3PX 0.62364 -0.04896 0.10667 -0.45840 0.04379 131 3PY -0.22462 0.32272 -0.42485 -0.85532 0.19741 132 3PZ 1.03938 -0.08585 0.14578 -0.27882 0.77104 133 4XX -0.05806 -0.02312 -0.00627 0.02529 0.04056 134 4YY 0.00419 0.00952 -0.02831 0.01239 0.01599 135 4ZZ 0.06672 0.00571 0.02310 0.00048 0.03175 136 4XY -0.03513 -0.01166 0.11164 0.02856 -0.06141 137 4XZ -0.01238 0.00407 0.00672 0.05167 0.07658 138 4YZ -0.05342 0.04265 -0.12671 -0.00024 -0.01160 139 18 H 1S 0.39913 -0.07357 0.14139 0.05191 0.37795 140 2S 0.39215 -0.13842 -0.02462 -0.02732 0.65797 141 19 O 1S -0.00268 0.01390 0.01445 -0.00264 0.00393 142 2S 0.06959 0.27708 0.18835 -0.02811 0.01532 143 2PX 0.01652 -0.42861 -0.05332 0.14107 0.02025 144 2PY 0.03299 -0.16090 0.23469 -0.02774 -0.10508 145 2PZ 0.25446 0.11271 -0.00031 0.24998 -0.09660 146 3S 0.37821 -0.66850 -0.37414 0.15423 -0.47943 147 3PX -0.37936 0.80420 0.10670 -0.46128 0.17467 148 3PY 0.01414 0.27298 -0.48036 0.08429 0.17074 149 3PZ -0.59797 -0.13518 0.12037 -0.65424 0.22207 150 4XX 0.03599 0.09327 0.09066 0.00400 0.08630 151 4YY 0.04312 -0.04861 0.04929 -0.00809 -0.01451 152 4ZZ -0.01514 0.20007 0.00756 -0.00421 -0.05335 153 4XY -0.00156 -0.01897 0.01808 0.03721 0.00447 154 4XZ 0.05760 0.05028 0.05261 -0.02281 -0.06191 155 4YZ 0.00750 0.05380 0.06404 0.03466 0.00259 156 20 O 1S 0.00270 0.01389 0.01443 0.00269 -0.00398 157 2S -0.06909 0.27726 0.18820 0.02870 -0.01550 158 2PX -0.01787 -0.42873 -0.05291 -0.14106 -0.02111 159 2PY 0.03283 0.16092 -0.23468 -0.02830 -0.10521 160 2PZ -0.25359 0.11349 0.00061 -0.24981 0.09633 161 3S -0.37879 -0.66760 -0.37303 -0.15571 0.48127 162 3PX 0.38180 0.80349 0.10509 0.46114 -0.17248 163 3PY 0.01444 -0.27311 0.48024 0.08570 0.17039 164 3PZ 0.59671 -0.13689 0.11811 0.65410 -0.22095 165 4XX -0.03593 0.09344 0.09067 -0.00367 -0.08673 166 4YY -0.04313 -0.04857 0.04920 0.00817 0.01485 167 4ZZ 0.01547 0.20002 0.00752 0.00433 0.05308 168 4XY -0.00146 0.01899 -0.01814 0.03711 0.00470 169 4XZ -0.05743 0.05037 0.05262 0.02292 0.06200 170 4YZ 0.00729 -0.05371 -0.06413 0.03444 0.00286 171 21 C 1S 0.00002 -0.02222 0.04282 0.00003 0.00009 172 2S 0.00042 -0.30594 0.74490 0.00050 0.00144 173 2PX -0.00023 -0.06293 -0.29012 -0.00040 0.00011 174 2PY -0.03740 0.00000 -0.00003 0.00608 0.05643 175 2PZ -0.00028 -0.17972 -0.02052 -0.00003 -0.00006 176 3S -0.00060 0.52487 -1.16733 -0.00020 -0.00455 177 3PX -0.00043 -0.47161 0.39198 0.00067 -0.00032 178 3PY -0.44399 0.00061 0.00086 -0.60863 0.11042 179 3PZ 0.00127 0.72117 -0.41117 -0.00044 0.00066 180 4XX 0.00007 -0.00505 -0.00721 -0.00006 0.00017 181 4YY 0.00012 0.04369 0.11022 0.00020 -0.00018 182 4ZZ -0.00017 -0.15103 0.01039 -0.00005 0.00011 183 4XY 0.00364 0.00001 -0.00005 0.01961 -0.07458 184 4XZ -0.00015 -0.20512 0.00424 -0.00005 0.00011 185 4YZ 0.07040 -0.00019 -0.00012 0.06270 0.01602 186 22 H 1S 0.00044 0.23490 0.17264 0.00010 0.00046 187 2S 0.00014 -0.03994 -0.11334 -0.00041 0.00095 188 23 H 1S 0.00012 -0.03248 0.16196 0.00009 0.00040 189 2S -0.00085 -0.59691 0.58191 0.00053 0.00024 116 117 118 119 120 V V V V V Eigenvalues -- 1.26438 1.36723 1.37046 1.39831 1.42704 1 1 C 1S -0.04198 -0.03938 0.02409 0.00602 0.02055 2 2S -0.63773 -0.62126 0.27006 0.37920 0.22999 3 2PX 0.18502 -0.11347 -0.14766 -0.00647 0.08362 4 2PY -0.01353 0.10141 0.05277 -0.06498 0.01100 5 2PZ 0.00074 0.20080 0.08386 -0.15513 0.03376 6 3S 1.87213 1.35197 -1.30648 0.00495 -1.58743 7 3PX -0.37706 0.22338 0.85321 -0.05250 -0.28455 8 3PY 0.53946 0.18459 0.30682 0.18246 0.32638 9 3PZ -0.11755 -0.40646 -0.29800 -0.02069 0.36316 10 4XX -0.07911 -0.08705 -0.02691 -0.07011 0.05223 11 4YY -0.04826 -0.05712 -0.01136 0.00785 -0.00248 12 4ZZ 0.01809 0.07184 0.07528 0.09491 -0.03777 13 4XY 0.09054 0.07383 0.04441 0.07258 -0.02567 14 4XZ -0.00994 -0.00389 -0.08847 0.00100 0.00888 15 4YZ -0.01381 0.13552 0.04189 0.00588 0.02395 16 2 C 1S 0.02393 -0.00356 -0.00683 0.03048 -0.00199 17 2S 0.22047 -0.04101 -0.01160 0.38650 -0.13152 18 2PX 0.09517 0.00116 0.04870 0.08850 -0.04680 19 2PY 0.00792 0.08452 0.06435 -0.07724 0.07165 20 2PZ 0.04010 0.00442 -0.04316 0.00873 -0.01696 21 3S -0.72204 -0.19436 -0.47873 -1.03508 1.48769 22 3PX -0.49330 -0.09047 -0.14412 -0.30337 -0.17341 23 3PY -0.42726 -0.06667 -0.29202 0.47394 -1.33233 24 3PZ -0.58875 -0.42370 0.46120 -0.25010 0.28042 25 4XX -0.00532 0.08737 0.09618 0.19344 -0.03530 26 4YY 0.06305 0.05481 0.02981 -0.05790 0.06527 27 4ZZ -0.04330 -0.15648 -0.12178 -0.07249 0.00225 28 4XY -0.00125 0.05307 -0.03315 0.04488 -0.05940 29 4XZ 0.07342 0.05162 0.01935 -0.00065 -0.01892 30 4YZ -0.00006 -0.09225 -0.08034 -0.16043 0.08221 31 3 C 1S 0.02391 -0.00361 0.00677 0.03048 0.00198 32 2S 0.22110 -0.04069 0.01082 0.38699 0.13121 33 2PX 0.09511 0.00185 -0.04881 0.08874 0.04646 34 2PY -0.00751 -0.08517 0.06330 0.07747 0.07127 35 2PZ 0.03986 0.00411 0.04316 0.00878 0.01696 36 3S -0.72416 -0.20289 0.47699 -1.03825 -1.48679 37 3PX -0.49138 -0.09197 0.14332 -0.30292 0.17532 38 3PY 0.42497 0.06753 -0.29050 -0.47739 -1.32978 39 3PZ -0.58818 -0.41913 -0.46564 -0.25086 -0.27710 40 4XX -0.00543 0.08842 -0.09543 0.19329 0.03440 41 4YY 0.06292 0.05518 -0.02920 -0.05787 -0.06498 42 4ZZ -0.04312 -0.15785 0.12022 -0.07244 -0.00159 43 4XY 0.00104 -0.05275 -0.03375 -0.04501 -0.05940 44 4XZ 0.07332 0.05178 -0.01877 -0.00070 0.01831 45 4YZ 0.00030 0.09310 -0.07935 0.16054 0.08161 46 4 C 1S -0.04206 -0.03912 -0.02456 0.00596 -0.02048 47 2S -0.63919 -0.61837 -0.27764 0.37859 -0.22937 48 2PX 0.18546 -0.11514 0.14643 -0.00640 -0.08293 49 2PY 0.01369 -0.10189 0.05161 0.06497 0.01090 50 2PZ 0.00043 0.20168 -0.08155 -0.15539 -0.03368 51 3S 1.87767 1.33946 1.32231 0.00932 1.58335 52 3PX -0.37934 0.23329 -0.85081 -0.05308 0.28276 53 3PY -0.53811 -0.18808 0.30444 -0.18165 0.32729 54 3PZ -0.11528 -0.41026 0.29354 -0.02096 -0.36221 55 4XX -0.07908 -0.08734 0.02608 -0.07012 -0.05173 56 4YY -0.04835 -0.05740 0.01073 0.00781 0.00268 57 4ZZ 0.01799 0.07286 -0.07469 0.09491 0.03714 58 4XY -0.09059 -0.07433 0.04380 -0.07260 -0.02476 59 4XZ -0.00948 -0.00469 0.08842 0.00127 -0.00827 60 4YZ 0.01386 -0.13586 0.04033 -0.00572 0.02379 61 5 H 1S -0.15639 -0.17566 -0.07204 -0.03535 0.13043 62 2S -0.12852 -0.30936 -0.06395 0.14638 0.17756 63 6 H 1S -0.17066 -0.21745 0.17130 0.02044 0.00135 64 2S -0.47010 0.10920 0.39368 0.00498 -0.05633 65 7 H 1S -0.15617 -0.17657 0.07005 -0.03549 -0.13010 66 2S -0.12930 -0.31059 0.06014 0.14619 -0.17608 67 8 H 1S -0.17138 -0.21548 -0.17382 0.02034 -0.00114 68 2S -0.47157 0.11364 -0.39269 0.00454 0.05584 69 9 C 1S -0.01133 0.01598 0.02513 -0.02887 -0.00971 70 2S -0.31899 0.38055 0.35172 -0.50941 -0.36846 71 2PX 0.13243 -0.07653 -0.03683 0.15017 0.07913 72 2PY -0.11105 -0.03985 -0.00283 0.04250 -0.06988 73 2PZ 0.01325 0.17758 0.08900 -0.10651 0.00330 74 3S 0.36190 -0.57091 -1.53034 1.15043 1.28462 75 3PX -0.44782 -0.20907 0.41910 0.05018 0.35553 76 3PY 0.23800 0.10232 1.91694 0.10849 0.33899 77 3PZ -0.25053 -0.51277 -0.14506 0.49883 -0.18224 78 4XX -0.14359 -0.02842 0.15306 -0.13913 0.01056 79 4YY 0.02602 0.05762 -0.01338 -0.09245 -0.00069 80 4ZZ 0.02849 -0.01578 -0.08851 0.22942 0.00684 81 4XY 0.12678 -0.24459 0.03227 0.07506 0.01079 82 4XZ -0.04371 0.17067 0.07259 -0.01101 -0.02497 83 4YZ 0.00768 0.10529 0.00106 0.09726 0.09789 84 10 H 1S -0.00587 -0.04379 -0.14594 -0.04199 -0.15834 85 2S -0.37817 -0.19419 -0.30028 -0.02674 -0.29778 86 11 C 1S -0.01129 0.01622 -0.02493 -0.02890 0.00974 87 2S -0.31787 0.38413 -0.34709 -0.50920 0.36850 88 2PX 0.13173 -0.07700 0.03586 0.14995 -0.07921 89 2PY 0.11108 0.03987 -0.00233 -0.04252 -0.06969 90 2PZ 0.01279 0.17844 -0.08697 -0.10650 -0.00339 91 3S 0.36013 -0.58644 1.52293 1.15102 -1.28447 92 3PX -0.44329 -0.20449 -0.42186 0.05036 -0.35521 93 3PY -0.23860 -0.12269 1.91572 -0.10621 0.33856 94 3PZ -0.24642 -0.51380 0.13832 0.49873 0.18256 95 4XX -0.14381 -0.02693 -0.15332 -0.13942 -0.01173 96 4YY 0.02599 0.05750 0.01411 -0.09253 0.00078 97 4ZZ 0.02896 -0.01664 0.08818 0.22970 -0.00568 98 4XY -0.12686 0.24426 0.03485 -0.07507 0.01155 99 4XZ -0.04349 0.17137 -0.07076 -0.01091 0.02499 100 4YZ -0.00759 -0.10529 0.00000 -0.09712 0.09687 101 12 H 1S -0.00474 -0.04540 0.14556 -0.04181 0.15853 102 2S -0.37689 -0.19722 0.29817 -0.02636 0.29774 103 13 H 1S 0.24027 -0.07926 -0.12315 0.04781 -0.16427 104 2S 0.14672 0.05438 -0.11999 -0.05632 -0.33893 105 14 H 1S 0.24044 -0.08040 0.12242 0.04831 0.16457 106 2S 0.14714 0.05343 0.12088 -0.05554 0.34008 107 15 C 1S 0.01219 0.00309 0.02937 -0.00469 -0.01972 108 2S 0.34679 0.08306 0.56252 -0.12342 -0.40195 109 2PX 0.10629 0.06323 0.03761 0.02801 -0.00553 110 2PY 0.08214 0.00702 -0.01940 -0.06953 0.02626 111 2PZ 0.10547 0.03844 0.07512 -0.05096 -0.09490 112 3S -0.62035 -0.19915 -1.91055 0.03760 2.71598 113 3PX -0.43446 -0.22460 -0.59812 0.29109 0.89821 114 3PY -0.20035 -0.02090 -0.41312 0.41528 1.27140 115 3PZ -0.40591 -0.17035 -0.25874 0.39960 1.29727 116 4XX -0.00596 -0.15241 0.12072 -0.19847 -0.08115 117 4YY 0.06991 0.04887 0.00254 -0.04170 0.00141 118 4ZZ -0.05187 0.09914 -0.07716 0.22912 0.07006 119 4XY -0.00338 0.04172 -0.00445 0.02384 -0.01584 120 4XZ 0.04853 0.05805 0.05514 -0.06699 0.00703 121 4YZ -0.01384 -0.05328 0.02828 -0.11086 0.01257 122 16 H 1S -0.06984 -0.04124 0.01198 0.19151 0.23502 123 2S -0.22220 -0.14714 -0.04772 0.24189 0.43610 124 17 C 1S 0.01235 0.00345 -0.02933 -0.00466 0.01972 125 2S 0.35004 0.08998 -0.56139 -0.12283 0.40232 126 2PX 0.10637 0.06364 -0.03693 0.02802 0.00523 127 2PY -0.08199 -0.00677 -0.01965 0.06950 0.02598 128 2PZ 0.10494 0.03939 -0.07460 -0.05095 0.09534 129 3S -0.63376 -0.22495 1.90818 0.03245 -2.71403 130 3PX -0.43444 -0.23288 0.59516 0.28944 -0.89868 131 3PY 0.20197 0.02740 -0.41193 -0.41224 1.27322 132 3PZ -0.40365 -0.17560 0.25656 0.39730 -1.29967 133 4XX -0.00577 -0.15100 -0.12216 -0.19846 0.08245 134 4YY 0.06997 0.04895 -0.00192 -0.04158 -0.00146 135 4ZZ -0.05182 0.09817 0.07794 0.22897 -0.07111 136 4XY 0.00316 -0.04166 -0.00497 -0.02396 -0.01598 137 4XZ 0.04878 0.05865 -0.05445 -0.06706 -0.00704 138 4YZ 0.01372 0.05306 0.02884 0.11116 0.01223 139 18 H 1S -0.06868 -0.04157 -0.01273 0.19098 -0.23596 140 2S -0.22002 -0.14841 0.04573 0.24100 -0.43710 141 19 O 1S 0.01456 -0.01719 0.00028 0.01508 -0.01365 142 2S 0.05311 -0.18642 -0.11998 0.14227 -0.27616 143 2PX 0.21534 -0.03903 0.30905 -0.07750 0.05396 144 2PY -0.04600 0.02548 0.10739 -0.03023 -0.03007 145 2PZ 0.10978 0.10905 0.23878 -0.01652 0.19745 146 3S -0.51543 0.73220 0.08170 -0.51157 0.78359 147 3PX -0.58184 -0.02495 -0.94711 0.49651 -0.27054 148 3PY -0.07575 0.04505 -0.50125 0.07264 0.00198 149 3PZ -0.39517 -0.27441 -0.86157 0.17999 -0.64983 150 4XX 0.11663 -0.05546 0.01885 0.19814 -0.23000 151 4YY -0.11170 0.05148 0.03187 0.00881 -0.05936 152 4ZZ 0.09465 -0.18488 -0.12888 -0.06393 0.07436 153 4XY 0.06696 -0.09017 0.06527 -0.06212 -0.20208 154 4XZ -0.02406 -0.00033 -0.10050 -0.04657 -0.06418 155 4YZ 0.07713 -0.01192 0.05898 0.12314 0.19191 156 20 O 1S 0.01454 -0.01718 -0.00048 0.01508 0.01366 157 2S 0.05299 -0.18745 0.11785 0.14232 0.27651 158 2PX 0.21550 -0.03579 -0.30933 -0.07792 -0.05432 159 2PY 0.04570 -0.02669 0.10693 0.03033 -0.03010 160 2PZ 0.11044 0.11167 -0.23760 -0.01679 -0.19732 161 3S -0.51357 0.73273 -0.07352 -0.51147 -0.78453 162 3PX -0.58323 -0.03504 0.94624 0.49781 0.27158 163 3PY 0.07619 -0.03959 -0.50104 -0.07309 0.00208 164 3PZ -0.39693 -0.28369 0.85851 0.18098 0.64899 165 4XX 0.11630 -0.05526 -0.01961 0.19791 0.23133 166 4YY -0.11172 0.05198 -0.03133 0.00869 0.05921 167 4ZZ 0.09489 -0.18624 0.12695 -0.06357 -0.07521 168 4XY -0.06690 0.08941 0.06619 0.06228 -0.20162 169 4XZ -0.02383 -0.00132 0.10047 -0.04643 0.06376 170 4YZ -0.07713 0.01124 0.05926 -0.12312 0.19118 171 21 C 1S -0.05236 -0.00939 -0.00007 0.02835 -0.00001 172 2S -0.82042 0.04638 -0.00004 0.32654 -0.00018 173 2PX -0.05171 0.02874 0.00020 -0.04114 0.00001 174 2PY 0.00014 0.00100 -0.17746 -0.00012 -0.06165 175 2PZ 0.00183 0.03016 0.00017 0.01052 -0.00010 176 3S 2.59798 -0.03890 0.00068 -1.08381 0.00052 177 3PX 0.02746 -0.30933 -0.00165 0.26523 -0.00032 178 3PY 0.00059 0.00530 -0.98891 -0.00059 -0.27185 179 3PZ -0.30542 0.12300 0.00073 0.05749 0.00081 180 4XX -0.08370 0.07461 0.00032 0.08348 0.00013 181 4YY 0.10590 -0.07447 -0.00031 -0.00388 0.00002 182 4ZZ -0.08517 -0.01005 -0.00009 -0.05406 -0.00015 183 4XY -0.00024 -0.00029 0.06795 -0.00002 0.36292 184 4XZ -0.07625 0.12747 0.00064 -0.04454 -0.00013 185 4YZ -0.00005 -0.00092 0.16860 0.00017 -0.29091 186 22 H 1S -0.23099 0.05447 0.00025 0.04446 0.00002 187 2S -0.48231 0.12574 0.00061 -0.00439 -0.00002 188 23 H 1S -0.24466 -0.12879 -0.00080 0.14231 -0.00009 189 2S -0.15182 0.08192 0.00038 0.16890 -0.00051 121 122 123 124 125 V V V V V Eigenvalues -- 1.43216 1.43858 1.47573 1.49202 1.52643 1 1 C 1S -0.00873 -0.01125 0.02547 -0.00801 -0.01519 2 2S -0.07613 -0.10895 0.31946 -0.14593 -0.17861 3 2PX -0.11628 -0.14109 -0.01982 0.00552 -0.05063 4 2PY -0.01544 -0.00995 -0.01879 0.03489 0.04833 5 2PZ -0.02686 -0.05512 0.00834 0.10763 -0.09707 6 3S 0.60295 1.66273 -0.92376 -0.13071 0.98779 7 3PX 0.27267 0.75639 0.16030 -0.29069 0.03757 8 3PY 0.14128 -0.05652 -0.25680 0.06371 0.19500 9 3PZ -0.15516 -0.73052 0.07771 0.12551 -0.26379 10 4XX -0.08174 -0.09643 -0.16005 0.01241 0.03922 11 4YY -0.02738 -0.00414 0.03125 -0.01737 0.05387 12 4ZZ 0.09951 0.10358 0.15504 -0.01147 -0.09872 13 4XY 0.16089 0.02396 0.28756 0.04558 0.05584 14 4XZ -0.09818 -0.01793 -0.20227 -0.06233 -0.13135 15 4YZ -0.04293 -0.00987 -0.06541 0.02534 -0.19138 16 2 C 1S -0.00104 0.00083 -0.03062 -0.03115 -0.00607 17 2S 0.01615 0.20920 -0.35349 -0.64144 0.04252 18 2PX 0.05023 0.19413 -0.06778 -0.11835 -0.00950 19 2PY -0.07891 -0.06689 -0.03647 0.04186 -0.03936 20 2PZ -0.00577 0.09664 0.03730 0.03270 0.02641 21 3S -0.02074 -2.13897 1.31179 2.40663 -0.17729 22 3PX -0.27459 -0.16749 -0.12651 -0.12795 -0.23804 23 3PY 0.49243 1.88614 0.33216 -0.76044 0.54438 24 3PZ -0.38754 -0.68999 0.03779 -0.54746 -0.84034 25 4XX 0.14725 0.03028 -0.03539 0.20751 0.05028 26 4YY -0.04481 -0.07793 0.03745 -0.07448 0.00714 27 4ZZ -0.11611 0.00349 -0.03368 -0.14425 -0.06469 28 4XY -0.01060 0.03772 -0.25406 0.00248 -0.01531 29 4XZ 0.10687 0.01945 0.18626 0.00488 0.01446 30 4YZ -0.10240 -0.14849 0.08573 -0.09059 0.06493 31 3 C 1S -0.00107 -0.00079 -0.03064 0.03114 -0.00605 32 2S 0.01601 -0.20871 -0.35401 0.64133 0.04302 33 2PX 0.05013 -0.19402 -0.06793 0.11833 -0.00943 34 2PY 0.07929 -0.06714 0.03652 0.04198 0.03945 35 2PZ -0.00584 -0.09660 0.03728 -0.03273 0.02640 36 3S -0.02356 2.13747 1.31435 -2.40605 -0.17950 37 3PX -0.27325 0.16700 -0.12616 0.12809 -0.23791 38 3PY -0.49735 1.88741 -0.33170 -0.76049 -0.54615 39 3PZ -0.38802 0.68850 0.03807 0.54849 -0.83955 40 4XX 0.14755 -0.03023 -0.03523 -0.20754 0.05009 41 4YY -0.04505 0.07784 0.03733 0.07436 0.00713 42 4ZZ -0.11633 -0.00337 -0.03372 0.14438 -0.06450 43 4XY 0.01037 0.03757 0.25413 0.00273 0.01540 44 4XZ 0.10689 -0.01958 0.18608 -0.00457 0.01450 45 4YZ 0.10270 -0.14841 -0.08575 -0.09057 -0.06511 46 4 C 1S -0.00883 0.01123 0.02546 0.00804 -0.01518 47 2S -0.07723 0.10896 0.31939 0.14619 -0.17842 48 2PX -0.11647 0.14124 -0.01976 -0.00562 -0.05067 49 2PY 0.01541 -0.00983 0.01877 0.03490 -0.04837 50 2PZ -0.02692 0.05505 0.00834 -0.10761 -0.09714 51 3S 0.60907 -1.66212 -0.92402 0.12983 0.98806 52 3PX 0.27263 -0.75646 0.15960 0.29079 0.03791 53 3PY -0.13927 -0.05686 0.25731 0.06398 -0.19492 54 3PZ -0.15574 0.73066 0.07822 -0.12539 -0.26385 55 4XX -0.08181 0.09645 -0.15992 -0.01260 0.03915 56 4YY -0.02743 0.00409 0.03112 0.01738 0.05404 57 4ZZ 0.09954 -0.10356 0.15502 0.01167 -0.09881 58 4XY -0.16109 0.02411 -0.28775 0.04538 -0.05587 59 4XZ -0.09807 0.01803 -0.20208 0.06214 -0.13140 60 4YZ 0.04313 -0.01008 0.06545 0.02534 0.19129 61 5 H 1S -0.01728 -0.18254 0.06173 -0.03243 -0.07639 62 2S -0.28450 -0.32801 0.15920 0.17288 -0.09885 63 6 H 1S -0.01861 0.13071 0.14760 -0.17147 -0.01198 64 2S 0.07832 0.20071 0.12159 -0.03240 -0.03460 65 7 H 1S -0.01769 0.18230 0.06178 0.03265 -0.07636 66 2S -0.28475 0.32822 0.15947 -0.17296 -0.09903 67 8 H 1S -0.01893 -0.13079 0.14738 0.17150 -0.01181 68 2S 0.07821 -0.20091 0.12136 0.03250 -0.03450 69 9 C 1S -0.00386 -0.01662 0.00716 0.02111 -0.00047 70 2S 0.00325 0.08789 0.14038 0.09078 0.17211 71 2PX 0.01524 -0.10451 -0.06917 0.00588 -0.07962 72 2PY 0.03581 0.01775 -0.00623 0.03432 0.05615 73 2PZ 0.01502 0.08276 0.02819 0.02013 0.02916 74 3S -0.10893 0.19076 -0.34526 0.74517 -0.30709 75 3PX -0.06402 0.01954 0.08161 0.98335 0.21269 76 3PY -0.12058 -0.28236 -0.09873 -0.90121 -0.22919 77 3PZ -0.07578 -0.57109 -0.02762 0.70315 0.03693 78 4XX 0.21498 -0.10760 -0.09946 0.02332 -0.07296 79 4YY -0.00061 -0.00401 0.03983 0.00392 0.03296 80 4ZZ -0.22857 0.06529 0.04309 0.06352 0.00143 81 4XY 0.14671 0.01605 -0.06082 0.00415 0.02553 82 4XZ -0.02643 0.04682 0.02054 -0.01967 0.01795 83 4YZ -0.19376 0.04318 0.07855 -0.04875 -0.01807 84 10 H 1S -0.01425 -0.10269 0.05896 0.24382 0.04617 85 2S 0.03205 -0.14220 0.06955 0.38023 0.11095 86 11 C 1S -0.00377 0.01659 0.00717 -0.02112 -0.00048 87 2S 0.00528 -0.08827 0.14027 -0.09112 0.17214 88 2PX 0.01491 0.10461 -0.06911 -0.00581 -0.07964 89 2PY -0.03619 0.01776 0.00618 0.03431 -0.05612 90 2PZ 0.01487 -0.08282 0.02822 -0.02020 0.02915 91 3S -0.11579 -0.18965 -0.34386 -0.74473 -0.30820 92 3PX -0.06505 -0.01947 0.08210 -0.98325 0.21182 93 3PY 0.12296 -0.28256 0.09999 -0.90162 0.22833 94 3PZ -0.07322 0.57153 -0.02729 -0.70255 0.03625 95 4XX 0.21507 0.10713 -0.09948 -0.02313 -0.07299 96 4YY -0.00053 0.00397 0.03981 -0.00400 0.03297 97 4ZZ -0.22871 -0.06476 0.04319 -0.06363 0.00138 98 4XY -0.14656 0.01629 0.06081 0.00405 -0.02555 99 4XZ -0.02639 -0.04675 0.02053 0.01958 0.01799 100 4YZ 0.19430 0.04270 -0.07853 -0.04872 0.01803 101 12 H 1S -0.01294 0.10262 0.05912 -0.24376 0.04599 102 2S 0.03435 0.14197 0.06982 -0.38025 0.11067 103 13 H 1S -0.06495 0.25071 -0.19624 0.00855 -0.13871 104 2S -0.22080 0.43236 -0.27315 -0.00684 -0.19658 105 14 H 1S -0.06426 -0.25051 -0.19613 -0.00855 -0.13863 106 2S -0.21926 -0.43179 -0.27305 0.00654 -0.19637 107 15 C 1S -0.00004 0.03415 0.00421 -0.00385 0.00339 108 2S -0.06331 0.63073 -0.15323 -0.09940 -0.13765 109 2PX 0.05035 0.00824 -0.08888 -0.03787 -0.19643 110 2PY -0.06084 0.00135 -0.08892 -0.00148 -0.07037 111 2PZ -0.08107 0.14289 -0.10372 -0.05486 -0.03984 112 3S -0.34353 -4.16303 -0.46610 1.29765 -0.47986 113 3PX 0.08292 -1.46089 0.14957 0.99539 0.18033 114 3PY 0.49973 -2.49512 0.53994 -0.16294 0.59595 115 3PZ 0.27639 -2.11209 0.14218 1.13927 0.31922 116 4XX -0.21142 0.12324 0.07425 0.14246 0.17053 117 4YY 0.00849 -0.00997 0.00952 -0.01627 -0.07046 118 4ZZ 0.16896 -0.11268 -0.07832 -0.12410 -0.07477 119 4XY -0.03961 0.01277 -0.09510 0.01598 0.42484 120 4XZ 0.00124 0.00781 -0.00427 0.04649 0.09809 121 4YZ -0.03347 -0.02786 0.17956 0.03418 -0.26605 122 16 H 1S 0.17058 -0.44255 0.09229 0.12985 0.09603 123 2S 0.18659 -0.85209 0.23683 0.35060 0.29668 124 17 C 1S 0.00002 -0.03416 0.00419 0.00384 0.00340 125 2S -0.06203 -0.63066 -0.15368 0.09927 -0.13737 126 2PX 0.05034 -0.00825 -0.08897 0.03800 -0.19637 127 2PY 0.06094 0.00123 0.08885 -0.00140 0.07033 128 2PZ -0.08088 -0.14282 -0.10389 0.05478 -0.03983 129 3S -0.35215 4.16309 -0.46389 -1.29744 -0.48214 130 3PX 0.08078 1.46090 0.15073 -0.99512 0.17919 131 3PY -0.49571 -2.49325 -0.54058 -0.16402 -0.59518 132 3PZ 0.27352 2.11360 0.14390 -1.13906 0.31826 133 4XX -0.21104 -0.12327 0.07430 -0.14263 0.17043 134 4YY 0.00853 0.00993 0.00932 0.01638 -0.07021 135 4ZZ 0.16859 0.11280 -0.07819 0.12409 -0.07491 136 4XY 0.03948 0.01257 0.09509 0.01647 -0.42474 137 4XZ 0.00118 -0.00786 -0.00430 -0.04663 0.09833 138 4YZ 0.03360 -0.02762 -0.17966 0.03388 0.26608 139 18 H 1S 0.17003 0.44242 0.09249 -0.12970 0.09585 140 2S 0.18568 0.85196 0.23731 -0.35053 0.29620 141 19 O 1S -0.00043 -0.00260 -0.00126 -0.05077 0.01114 142 2S -0.04622 -0.00005 0.00767 -0.82342 0.14835 143 2PX 0.08903 -0.12817 0.00102 -0.02278 0.03663 144 2PY 0.02570 -0.04656 0.00164 -0.19772 0.05589 145 2PZ -0.02676 -0.03050 0.04208 -0.07309 -0.00280 146 3S 0.09647 -0.03220 -0.00602 2.36720 -0.47463 147 3PX -0.27676 0.39673 -0.05302 0.04334 -0.15538 148 3PY -0.09999 0.14731 -0.02864 0.79122 -0.27360 149 3PZ 0.13725 0.08143 -0.17973 0.16050 -0.03681 150 4XX -0.22427 -0.16235 0.08910 -0.13927 0.05496 151 4YY 0.02314 -0.01331 -0.04482 -0.39749 0.04817 152 4ZZ 0.15893 0.16958 -0.04354 -0.10216 0.01043 153 4XY 0.08407 -0.11711 -0.01308 0.03643 0.01816 154 4XZ 0.08429 0.00764 -0.03143 -0.15584 0.03338 155 4YZ -0.12823 0.05718 0.06726 -0.03014 0.01963 156 20 O 1S -0.00038 0.00262 -0.00130 0.05076 0.01118 157 2S -0.04516 0.00012 0.00703 0.82336 0.14911 158 2PX 0.08884 0.12803 0.00097 0.02277 0.03665 159 2PY -0.02580 -0.04642 -0.00142 -0.19766 -0.05606 160 2PZ -0.02782 0.03062 0.04199 0.07314 -0.00270 161 3S 0.09373 0.03189 -0.00419 -2.36697 -0.47681 162 3PX -0.27573 -0.39602 -0.05284 -0.04336 -0.15544 163 3PY 0.09967 0.14690 0.02778 0.79102 0.27428 164 3PZ 0.14078 -0.08173 -0.17947 -0.16064 -0.03704 165 4XX -0.22285 0.16293 0.08899 0.13912 0.05508 166 4YY 0.02329 0.01322 -0.04520 0.39741 0.04852 167 4ZZ 0.15818 -0.16996 -0.04356 0.10233 0.01054 168 4XY -0.08543 -0.11684 0.01309 0.03633 -0.01811 169 4XZ 0.08455 -0.00781 -0.03152 0.15587 0.03355 170 4YZ 0.12947 0.05679 -0.06725 -0.03014 -0.01966 171 21 C 1S 0.00074 0.00001 -0.00743 0.00001 -0.00682 172 2S 0.01634 0.00008 -0.12551 0.00014 -0.07193 173 2PX -0.00489 -0.00001 0.01571 -0.00001 -0.06207 174 2PY -0.00021 0.03483 -0.00012 0.22519 0.00010 175 2PZ 0.03081 -0.00003 -0.04164 -0.00005 -0.01870 176 3S 0.03848 -0.00035 0.46554 -0.00054 0.66527 177 3PX 0.12285 -0.00011 -0.11297 -0.00014 0.01771 178 3PY -0.00084 0.28298 -0.00035 0.72646 0.00028 179 3PZ -0.34185 0.00029 0.18409 -0.00003 -0.18306 180 4XX -0.09719 0.00006 0.02630 0.00001 -0.03334 181 4YY 0.02025 -0.00004 0.02672 -0.00002 0.04150 182 4ZZ 0.08015 -0.00002 -0.04831 0.00001 -0.00088 183 4XY 0.00116 0.21212 0.00004 -0.06639 -0.00004 184 4XZ 0.03031 -0.00002 -0.04430 -0.00003 0.03235 185 4YZ -0.00095 -0.27143 0.00003 -0.09138 -0.00005 186 22 H 1S -0.02912 0.00004 -0.03794 0.00005 -0.03858 187 2S -0.02221 0.00003 -0.00251 0.00012 -0.13442 188 23 H 1S 0.01685 0.00002 -0.03693 0.00004 -0.03038 189 2S 0.19131 -0.00011 -0.23561 0.00006 -0.00640 126 127 128 129 130 V V V V V Eigenvalues -- 1.58530 1.63999 1.66109 1.72045 1.72343 1 1 C 1S 0.02589 0.00196 -0.01451 0.01493 0.00467 2 2S 0.33585 0.04640 -0.26339 0.19449 0.08281 3 2PX 0.02972 0.06855 -0.04863 0.04068 0.00008 4 2PY 0.00510 -0.00558 -0.01058 0.07067 -0.04903 5 2PZ 0.05340 -0.03424 0.02592 -0.06401 -0.05713 6 3S -1.44848 -0.35051 0.94917 -0.58970 -0.13976 7 3PX 0.02087 -0.41073 0.21784 -0.11548 0.01445 8 3PY -0.48951 0.20983 -0.30303 -0.12820 0.17169 9 3PZ 0.32283 0.20101 -0.00168 0.25012 0.19633 10 4XX -0.03711 0.00060 0.00064 -0.04806 0.08652 11 4YY 0.01485 -0.02178 0.01087 0.20144 0.05154 12 4ZZ 0.03331 0.01300 -0.01290 -0.13248 -0.14709 13 4XY -0.00070 0.05662 -0.00544 0.04798 -0.05438 14 4XZ 0.12907 0.07509 -0.04098 -0.07487 -0.04506 15 4YZ 0.21147 0.06647 -0.06011 0.10790 -0.20457 16 2 C 1S -0.06585 0.00886 -0.02090 -0.00383 -0.00655 17 2S -0.86157 0.21301 -0.24294 0.00542 -0.14051 18 2PX -0.12201 0.04611 -0.02960 0.01773 0.00298 19 2PY -0.03382 -0.05609 0.01736 -0.01752 0.04924 20 2PZ 0.06051 -0.11510 0.03233 0.09076 -0.03209 21 3S 2.89510 0.70121 0.02484 0.21549 0.44707 22 3PX 0.56257 -0.18137 0.19337 0.07442 0.04831 23 3PY 0.24656 -0.40128 0.29731 -0.31056 -0.56070 24 3PZ 0.09238 0.11853 -0.17441 0.12498 -0.11848 25 4XX 0.01472 0.21315 -0.09793 0.05644 0.09145 26 4YY -0.05885 -0.01242 -0.03542 -0.02358 -0.08416 27 4ZZ -0.01473 -0.20035 0.09812 -0.01152 0.00681 28 4XY 0.13106 0.18238 -0.08463 0.04314 0.02087 29 4XZ -0.08625 0.04663 0.01111 -0.09265 -0.04622 30 4YZ -0.10413 -0.21171 0.09606 0.16257 -0.01171 31 3 C 1S -0.06583 -0.00884 0.02089 -0.00375 -0.00653 32 2S -0.86143 -0.21268 0.24284 0.00638 -0.14045 33 2PX -0.12202 -0.04608 0.02961 0.01769 0.00297 34 2PY 0.03387 -0.05598 0.01730 0.01729 -0.04924 35 2PZ 0.06057 0.11515 -0.03238 0.09000 -0.03191 36 3S 2.89419 -0.70216 -0.02462 0.21151 0.44697 37 3PX 0.56293 0.18139 -0.19355 0.07217 0.04853 38 3PY -0.24671 -0.40148 0.29739 0.31184 0.56052 39 3PZ 0.09321 -0.11803 0.17421 0.12271 -0.11857 40 4XX 0.01458 -0.21321 0.09783 0.05638 0.09148 41 4YY -0.05873 0.01223 0.03560 -0.02373 -0.08409 42 4ZZ -0.01467 0.20063 -0.09823 -0.01147 0.00678 43 4XY -0.13104 0.18245 -0.08468 -0.04405 -0.02071 44 4XZ -0.08628 -0.04664 -0.01104 -0.09231 -0.04624 45 4YZ 0.10404 -0.21168 0.09599 -0.16260 0.01176 46 4 C 1S 0.02593 -0.00197 0.01450 0.01445 0.00475 47 2S 0.33644 -0.04639 0.26321 0.18878 0.08374 48 2PX 0.02968 -0.06848 0.04858 0.04071 0.00012 49 2PY -0.00506 -0.00560 -0.01059 -0.07045 0.04895 50 2PZ 0.05334 0.03428 -0.02588 -0.06353 -0.05726 51 3S -1.45044 0.35052 -0.94889 -0.56956 -0.14288 52 3PX 0.02128 0.41038 -0.21747 -0.11517 0.01396 53 3PY 0.48959 0.20992 -0.30311 0.13148 -0.17229 54 3PZ 0.32272 -0.20128 0.00176 0.24729 0.19693 55 4XX -0.03705 -0.00070 -0.00058 -0.04805 0.08646 56 4YY 0.01468 0.02186 -0.01101 0.20142 0.05175 57 4ZZ 0.03347 -0.01297 0.01297 -0.13273 -0.14719 58 4XY 0.00080 0.05658 -0.00545 -0.04797 0.05434 59 4XZ 0.12916 -0.07519 0.04104 -0.07495 -0.04522 60 4YZ -0.21141 0.06637 -0.06007 -0.10780 0.20433 61 5 H 1S 0.10222 0.11416 -0.05496 0.01434 0.05435 62 2S 0.14276 0.01918 -0.21794 0.17323 -0.08177 63 6 H 1S 0.13076 -0.04101 -0.04361 0.01029 0.03387 64 2S 0.13296 -0.18517 0.02254 -0.03707 -0.05578 65 7 H 1S 0.10232 -0.11419 0.05491 0.01252 0.05466 66 2S 0.14281 -0.01895 0.21777 0.17206 -0.08144 67 8 H 1S 0.13100 0.04094 0.04363 0.00887 0.03399 68 2S 0.13319 0.18512 -0.02246 -0.03807 -0.05582 69 9 C 1S 0.04040 -0.01154 0.02961 0.00005 0.02807 70 2S 0.60435 -0.17862 0.43689 -0.07029 0.23480 71 2PX -0.05272 0.03014 -0.15241 0.05053 -0.06218 72 2PY 0.06554 0.02312 0.05140 0.06836 0.02264 73 2PZ 0.00408 0.03317 0.03689 -0.00819 0.05298 74 3S -1.95122 0.16315 -1.51090 0.30030 -1.27178 75 3PX -0.02012 -0.73264 0.44742 0.16814 -0.10990 76 3PY -0.80137 -0.35677 -0.20445 -0.04473 -0.70120 77 3PZ -0.31309 -0.42159 0.50374 0.12697 0.00427 78 4XX -0.13154 0.09392 0.25051 0.00268 0.10752 79 4YY 0.01156 -0.00609 0.00864 0.02813 -0.02760 80 4ZZ 0.14566 -0.11780 -0.23971 -0.02996 -0.03022 81 4XY 0.13898 -0.06844 -0.04757 -0.04220 -0.33948 82 4XZ -0.05059 -0.04501 -0.06148 0.05962 -0.19642 83 4YZ -0.14712 0.01673 -0.15480 -0.04144 0.13413 84 10 H 1S 0.16766 -0.00487 0.34669 -0.04668 0.33500 85 2S 0.33032 -0.10430 0.44322 0.02414 0.31092 86 11 C 1S 0.04040 0.01152 -0.02962 0.00003 0.02804 87 2S 0.60450 0.17835 -0.43684 -0.07025 0.23443 88 2PX -0.05272 -0.03011 0.15243 0.05062 -0.06208 89 2PY -0.06547 0.02309 0.05152 -0.06803 -0.02257 90 2PZ 0.00409 -0.03316 -0.03695 -0.00776 0.05288 91 3S -1.95207 -0.16196 1.51118 0.29762 -1.26976 92 3PX -0.02026 0.73288 -0.44746 0.16478 -0.10956 93 3PY 0.80015 -0.35693 -0.20521 0.04090 0.70144 94 3PZ -0.31314 0.42181 -0.50385 0.12202 0.00463 95 4XX -0.13148 -0.09385 -0.25056 0.00259 0.10717 96 4YY 0.01159 0.00613 -0.00881 0.02819 -0.02752 97 4ZZ 0.14555 0.11764 0.23993 -0.03016 -0.02993 98 4XY -0.13910 -0.06843 -0.04794 0.04185 0.33940 99 4XZ -0.05054 0.04517 0.06160 0.05993 -0.19649 100 4YZ 0.14718 0.01680 -0.15457 0.04125 -0.13430 101 12 H 1S 0.16764 0.00471 -0.34687 -0.04769 0.33487 102 2S 0.33030 0.10410 -0.44346 0.02136 0.31100 103 13 H 1S -0.40054 0.01182 0.04635 0.09545 0.09159 104 2S -0.42927 -0.12552 0.12465 0.08836 0.24742 105 14 H 1S -0.40059 -0.01169 -0.04644 0.09488 0.09162 106 2S -0.42922 0.12555 -0.12472 0.08735 0.24746 107 15 C 1S 0.00885 -0.01622 0.01318 0.00184 0.00715 108 2S 0.08462 -0.44162 0.29732 0.04374 0.01893 109 2PX -0.01937 -0.14542 0.08110 0.00719 -0.00714 110 2PY -0.03677 -0.02996 -0.00644 0.10086 0.03035 111 2PZ -0.01438 -0.03084 0.01755 -0.01867 -0.04835 112 3S -0.58675 1.82377 -1.23297 0.06607 -0.30066 113 3PX -0.22926 1.09047 -0.48597 -0.06931 -0.19680 114 3PY 0.24812 0.85285 -0.67181 -0.29268 -0.08731 115 3PZ -0.11383 1.25703 -0.60947 -0.09073 -0.08348 116 4XX -0.04488 0.24407 -0.08614 -0.01703 -0.17759 117 4YY 0.03287 -0.01237 -0.00090 -0.09016 -0.00055 118 4ZZ 0.04297 -0.20726 0.08492 0.11964 0.20289 119 4XY 0.07920 0.01578 0.01741 -0.12184 -0.03220 120 4XZ 0.03921 -0.06685 0.03817 -0.04675 -0.02560 121 4YZ 0.04073 0.09577 -0.05260 0.01513 0.00598 122 16 H 1S -0.02217 0.27190 -0.14142 -0.03460 -0.03781 123 2S 0.01982 0.52941 -0.24124 -0.09471 -0.04115 124 17 C 1S 0.00886 0.01622 -0.01318 0.00176 0.00715 125 2S 0.08483 0.44164 -0.29736 0.04260 0.01899 126 2PX -0.01931 0.14547 -0.08114 0.00712 -0.00714 127 2PY 0.03674 -0.02994 -0.00644 -0.10094 -0.03038 128 2PZ -0.01438 0.03093 -0.01756 -0.01859 -0.04834 129 3S -0.58786 -1.82339 1.23295 0.07224 -0.30117 130 3PX -0.23014 -1.09036 0.48599 -0.06625 -0.19727 131 3PY -0.24840 0.85204 -0.67139 0.29002 0.08729 132 3PZ -0.11458 -1.25762 0.60984 -0.08765 -0.08405 133 4XX -0.04503 -0.24400 0.08623 -0.01691 -0.17765 134 4YY 0.03283 0.01249 0.00085 -0.09004 -0.00057 135 4ZZ 0.04315 0.20704 -0.08499 0.11960 0.20293 136 4XY -0.07916 0.01592 0.01728 0.12172 0.03221 137 4XZ 0.03929 0.06672 -0.03804 -0.04734 -0.02558 138 4YZ -0.04068 0.09589 -0.05267 -0.01497 -0.00584 139 18 H 1S -0.02229 -0.27183 0.14133 -0.03375 -0.03792 140 2S 0.01953 -0.52944 0.24121 -0.09329 -0.04137 141 19 O 1S -0.00353 0.02180 0.00016 0.05701 -0.00341 142 2S -0.06701 0.45285 0.05978 0.81966 0.01182 143 2PX 0.13680 -0.07077 -0.01656 0.03071 0.04638 144 2PY 0.08834 0.04996 0.02744 0.07805 0.15158 145 2PZ 0.12573 -0.05566 -0.10650 -0.02443 0.07594 146 3S 0.23645 -1.24119 -0.04588 -2.74873 0.08417 147 3PX -0.73362 0.35980 0.25377 -0.19601 -0.55423 148 3PY -0.42547 -0.15268 0.05234 -0.89461 -0.48557 149 3PZ -0.60137 0.22889 0.24564 -0.12109 -0.58449 150 4XX 0.00877 0.20339 0.27283 0.14546 0.00325 151 4YY -0.08094 0.11517 -0.10893 0.38262 -0.10122 152 4ZZ 0.02450 -0.01751 -0.14068 0.03593 0.11399 153 4XY -0.01820 -0.13331 -0.15343 -0.04216 0.14745 154 4XZ -0.05816 0.11002 -0.01008 0.24485 -0.08094 155 4YZ 0.08772 0.15751 0.29339 0.07019 0.05634 156 20 O 1S -0.00353 -0.02177 -0.00020 0.05709 -0.00343 157 2S -0.06708 -0.45238 -0.06042 0.82034 0.01152 158 2PX 0.13687 0.07068 0.01650 0.03083 0.04642 159 2PY -0.08828 0.05002 0.02764 -0.07791 -0.15151 160 2PZ 0.12582 0.05556 0.10646 -0.02443 0.07611 161 3S 0.23666 1.23967 0.04801 -2.75254 0.08528 162 3PX -0.73401 -0.35940 -0.25333 -0.19616 -0.55476 163 3PY 0.42524 -0.15268 0.05119 0.89524 0.48513 164 3PZ -0.60179 -0.22851 -0.24523 -0.12152 -0.58508 165 4XX 0.00869 -0.20329 -0.27285 0.14533 0.00304 166 4YY -0.08095 -0.11486 0.10880 0.38327 -0.10131 167 4ZZ 0.02453 0.01741 0.14037 0.03607 0.11410 168 4XY 0.01824 -0.13335 -0.15344 0.04217 -0.14752 169 4XZ -0.05819 -0.10984 0.00983 0.24445 -0.08090 170 4YZ -0.08768 0.15761 0.29346 -0.06996 -0.05608 171 21 C 1S -0.04133 0.00000 0.00002 -0.05841 -0.02187 172 2S -0.49559 -0.00009 0.00035 -0.84468 -0.20561 173 2PX 0.01203 -0.00002 0.00002 -0.02717 -0.06459 174 2PY 0.00003 -0.01600 0.08172 0.00021 -0.00001 175 2PZ -0.09206 0.00003 0.00006 -0.07424 -0.13702 176 3S 2.24393 0.00031 -0.00177 3.62607 1.60238 177 3PX -0.26801 -0.00006 0.00025 -0.60172 -0.20756 178 3PY 0.00007 0.03149 0.23327 0.00023 0.00008 179 3PZ -0.11197 -0.00019 0.00020 -0.76183 0.11014 180 4XX 0.02130 -0.00002 0.00004 -0.00164 -0.11156 181 4YY 0.05038 -0.00002 -0.00016 0.14108 0.23131 182 4ZZ -0.03711 0.00003 0.00012 -0.11796 -0.09495 183 4XY -0.00005 0.03194 0.10568 -0.00016 -0.00008 184 4XZ -0.01868 0.00010 0.00001 0.19820 -0.22663 185 4YZ -0.00001 -0.04256 -0.13032 -0.00002 -0.00013 186 22 H 1S -0.23760 0.00000 0.00011 -0.28520 -0.09794 187 2S -0.17544 -0.00005 0.00014 -0.31567 -0.10292 188 23 H 1S -0.18731 0.00001 0.00010 -0.12625 -0.17725 189 2S -0.33601 -0.00001 0.00018 -0.33199 -0.27351 131 132 133 134 135 V V V V V Eigenvalues -- 1.75842 1.77089 1.79419 1.85999 1.87776 1 1 C 1S 0.12516 -0.00067 -0.00855 -0.00081 -0.00963 2 2S 1.56380 0.13738 -0.14282 -0.27173 -0.08489 3 2PX 0.02254 0.05753 0.02212 0.12184 0.03201 4 2PY 0.06132 -0.22726 0.09260 0.00460 -0.05463 5 2PZ -0.12536 0.09441 0.00634 0.05126 0.02300 6 3S -5.60447 -0.20966 0.62221 0.87404 0.29281 7 3PX -0.03209 -0.14684 -0.25710 -1.41121 -0.02984 8 3PY 0.91798 0.24661 -0.20264 -0.29341 0.23005 9 3PZ 0.81655 0.02536 -0.31856 -0.05417 0.08183 10 4XX 0.02107 0.10452 -0.10932 -0.23064 0.11899 11 4YY -0.02872 -0.30984 -0.03409 -0.03613 -0.07210 12 4ZZ 0.05570 0.19216 0.16298 0.28330 -0.03568 13 4XY -0.00612 -0.11430 0.01456 0.26249 0.02212 14 4XZ 0.08632 0.09054 0.10675 0.01437 -0.06951 15 4YZ 0.13211 -0.16766 0.36419 0.03459 -0.02349 16 2 C 1S -0.02080 0.00899 0.01306 0.01184 -0.00027 17 2S -0.21992 -0.14957 0.42534 -0.02975 -0.08274 18 2PX 0.01521 -0.10631 0.05177 -0.04972 -0.09434 19 2PY -0.08120 0.01640 -0.17794 0.05551 -0.03132 20 2PZ 0.16262 -0.16059 0.07981 -0.02028 -0.01122 21 3S 1.44352 0.16248 -1.04338 -0.80905 0.31517 22 3PX 0.51008 0.19224 0.05037 0.53062 0.05494 23 3PY -0.00106 -0.12642 1.24071 0.64345 -0.40452 24 3PZ 0.64827 0.22731 -0.24998 -0.03756 -0.19168 25 4XX 0.03784 0.00100 0.03388 -0.00854 0.15847 26 4YY -0.00276 -0.04592 -0.07289 0.12202 -0.12132 27 4ZZ 0.01918 0.08861 0.02352 -0.11661 0.04450 28 4XY -0.13164 -0.12402 -0.15876 -0.36406 -0.14612 29 4XZ -0.14237 0.04014 -0.01919 0.33723 -0.15204 30 4YZ -0.03694 -0.24391 0.06030 -0.09706 0.01489 31 3 C 1S 0.02086 0.00889 0.01302 -0.01184 -0.00030 32 2S 0.21948 -0.15053 0.42501 0.02938 -0.08298 33 2PX -0.01585 -0.10622 0.05181 0.04976 -0.09434 34 2PY -0.08118 -0.01607 0.17811 0.05537 0.03116 35 2PZ -0.16370 -0.15979 0.07984 0.02011 -0.01127 36 3S -1.44423 0.16998 -1.04002 0.80966 0.31639 37 3PX -0.50882 0.19481 0.05049 -0.53059 0.05452 38 3PY -0.00417 0.12682 -1.23972 0.64378 0.40526 39 3PZ -0.64776 0.23075 -0.24799 0.03779 -0.19198 40 4XX -0.03795 0.00120 0.03392 0.00831 0.15840 41 4YY 0.00248 -0.04561 -0.07299 -0.12212 -0.12105 42 4ZZ -0.01868 0.08839 0.02367 0.11686 0.04431 43 4XY -0.13059 0.12459 0.15849 -0.36456 0.14591 44 4XZ 0.14301 0.03919 -0.01986 -0.33664 -0.15229 45 4YZ -0.03500 0.24428 -0.06011 -0.09678 -0.01493 46 4 C 1S -0.12521 -0.00003 -0.00838 0.00083 -0.00967 47 2S -1.56375 0.14557 -0.14056 0.27198 -0.08511 48 2PX -0.02237 0.05764 0.02205 -0.12185 0.03192 49 2PY 0.06273 0.22702 -0.09269 0.00463 0.05460 50 2PZ 0.12601 0.09360 0.00626 -0.05129 0.02296 51 3S 5.60584 -0.23894 0.61359 -0.87486 0.29348 52 3PX 0.03084 -0.14691 -0.25549 1.41147 -0.02896 53 3PY 0.91611 -0.25155 0.20095 -0.29286 -0.22990 54 3PZ -0.81807 0.02983 -0.31765 0.05443 0.08198 55 4XX -0.02062 0.10457 -0.10902 0.23045 0.11904 56 4YY 0.02650 -0.30976 -0.03450 0.03643 -0.07207 57 4ZZ -0.05406 0.19223 0.16311 -0.28346 -0.03577 58 4XY -0.00531 0.11457 -0.01422 0.26269 -0.02209 59 4XZ -0.08545 0.09094 0.10720 -0.01457 -0.06963 60 4YZ 0.13287 0.16723 -0.36429 0.03487 0.02332 61 5 H 1S 0.43486 0.00153 -0.03736 0.28153 -0.05722 62 2S 0.33042 0.06307 0.15429 0.34525 -0.13392 63 6 H 1S 0.40210 -0.04205 -0.08501 -0.20805 -0.09652 64 2S 0.24793 -0.03942 -0.04012 -0.39233 -0.06906 65 7 H 1S -0.43474 0.00374 -0.03715 -0.28134 -0.05746 66 2S -0.33061 0.06476 0.15441 -0.34542 -0.13436 67 8 H 1S -0.40238 -0.03992 -0.08421 0.20831 -0.09659 68 2S -0.24806 -0.03819 -0.03921 0.39231 -0.06889 69 9 C 1S 0.00439 0.00093 -0.01068 -0.00720 0.01815 70 2S -0.02480 -0.01274 -0.11727 -0.15410 0.34211 71 2PX 0.00460 -0.01384 -0.05847 0.03459 0.09219 72 2PY 0.10182 0.04633 0.07230 0.00399 0.02084 73 2PZ -0.09582 -0.03123 -0.02685 -0.01805 0.19951 74 3S 0.55793 0.01934 -0.05550 0.62416 -0.43588 75 3PX 0.66904 0.11172 0.00030 0.02061 -0.01801 76 3PY -0.83919 -0.08579 -0.39862 -0.30245 -0.01225 77 3PZ 0.98698 0.07550 0.28692 0.09377 -0.18405 78 4XX -0.00603 0.01910 0.05974 -0.01985 -0.08690 79 4YY -0.01853 0.02050 -0.03287 0.00552 0.11525 80 4ZZ 0.08131 -0.05445 -0.03544 0.03312 -0.06626 81 4XY -0.10646 -0.07365 -0.16387 -0.04417 0.20456 82 4XZ -0.09137 0.07393 -0.11044 0.00132 -0.13723 83 4YZ -0.02603 -0.05054 -0.00499 0.04278 0.26334 84 10 H 1S 0.17749 -0.04807 0.09544 -0.00911 0.26094 85 2S 0.60157 0.10058 0.21653 0.01269 -0.08154 86 11 C 1S -0.00438 0.00094 -0.01066 0.00722 0.01815 87 2S 0.02516 -0.01293 -0.11715 0.15400 0.34222 88 2PX -0.00500 -0.01377 -0.05841 -0.03450 0.09216 89 2PY 0.10171 -0.04689 -0.07248 0.00408 -0.02106 90 2PZ 0.09574 -0.03167 -0.02692 0.01811 0.19956 91 3S -0.56003 0.02215 -0.05582 -0.62385 -0.43771 92 3PX -0.66892 0.11476 0.00082 -0.02060 -0.01788 93 3PY -0.83839 0.08977 0.39911 -0.30284 0.01051 94 3PZ -0.98651 0.07994 0.28747 -0.09368 -0.18545 95 4XX 0.00621 0.01901 0.05964 0.01993 -0.08683 96 4YY 0.01852 0.02045 -0.03285 -0.00550 0.11492 97 4ZZ -0.08158 -0.05403 -0.03527 -0.03317 -0.06603 98 4XY -0.10585 0.07425 0.16397 -0.04428 -0.20426 99 4XZ 0.09138 0.07344 -0.11066 -0.00139 -0.13678 100 4YZ -0.02607 0.05063 0.00498 0.04247 -0.26333 101 12 H 1S -0.17718 -0.04736 0.09556 0.00929 0.26040 102 2S -0.60076 0.10336 0.21709 -0.01294 -0.08212 103 13 H 1S 0.13450 0.06170 -0.09444 0.13462 0.14740 104 2S 0.17743 -0.00757 -0.38261 0.15260 0.13392 105 14 H 1S -0.13490 0.06239 -0.09438 -0.13469 0.14756 106 2S -0.17855 -0.00673 -0.38269 -0.15253 0.13363 107 15 C 1S 0.01122 0.00159 0.00062 0.01332 0.01749 108 2S 0.12792 -0.04633 0.03937 -0.04283 0.13394 109 2PX -0.01429 0.02885 0.06885 -0.03675 0.04031 110 2PY 0.00410 -0.10433 -0.07958 -0.10492 0.01533 111 2PZ -0.01983 0.05762 0.12900 -0.06131 0.05686 112 3S -0.66224 0.03840 0.15134 -1.12858 -0.50269 113 3PX -0.42140 -0.01392 0.38233 -0.36588 -0.20997 114 3PY -0.18811 0.12033 0.49052 -0.44281 0.04630 115 3PZ -0.38518 -0.05012 0.43171 -0.50668 -0.15033 116 4XX -0.00192 -0.02480 0.17809 -0.03279 0.00848 117 4YY -0.01825 0.17842 -0.02478 -0.12596 0.01555 118 4ZZ -0.02532 -0.15684 -0.15841 0.13246 0.04048 119 4XY -0.03936 0.08703 0.00662 0.05167 0.00703 120 4XZ 0.11738 -0.11016 -0.22741 0.01523 -0.28995 121 4YZ 0.01837 0.01881 -0.20122 -0.00347 -0.00605 122 16 H 1S -0.12055 0.05703 0.39231 -0.13927 0.12555 123 2S -0.17639 0.00049 0.22474 -0.18615 -0.04284 124 17 C 1S -0.01123 0.00164 0.00062 -0.01334 0.01748 125 2S -0.12847 -0.04586 0.03931 0.04242 0.13397 126 2PX 0.01446 0.02870 0.06878 0.03657 0.04034 127 2PY 0.00520 0.10432 0.07956 -0.10487 -0.01545 128 2PZ 0.02028 0.05745 0.12892 0.06123 0.05691 129 3S 0.66270 0.03590 0.15279 1.12938 -0.50147 130 3PX 0.42225 -0.01569 0.38270 0.36595 -0.20943 131 3PY -0.19037 -0.12003 -0.49100 -0.44202 -0.04680 132 3PZ 0.38629 -0.05158 0.43290 0.50684 -0.14951 133 4XX 0.00197 -0.02470 0.17818 0.03253 0.00846 134 4YY 0.01947 0.17831 -0.02449 0.12612 0.01563 135 4ZZ 0.02400 -0.15706 -0.15884 -0.13247 0.04042 136 4XY -0.04045 -0.08690 -0.00664 0.05156 -0.00707 137 4XZ -0.11803 -0.10951 -0.22728 -0.01462 -0.29007 138 4YZ 0.01853 -0.01920 0.20105 -0.00375 0.00606 139 18 H 1S 0.12144 0.05655 0.39245 0.13881 0.12581 140 2S 0.17723 -0.00021 0.22501 0.18600 -0.04261 141 19 O 1S -0.01609 0.02683 0.00079 -0.00055 0.00939 142 2S -0.12796 0.43396 0.07319 0.01516 0.12931 143 2PX -0.01724 0.01199 -0.05327 -0.01838 0.00223 144 2PY 0.04210 0.02607 0.06272 0.00845 0.03881 145 2PZ 0.02562 -0.01229 0.00887 0.00864 0.05840 146 3S 0.75092 -1.42104 -0.10862 0.04189 -0.41748 147 3PX -0.02020 -0.14212 -0.02434 -0.00773 0.09674 148 3PY 0.13154 -0.46550 -0.19561 0.00555 -0.16510 149 3PZ 0.02598 -0.09732 -0.15993 -0.01412 -0.09796 150 4XX 0.00911 0.05153 -0.01738 -0.02086 0.00725 151 4YY -0.16050 0.18266 -0.03374 0.01694 0.08582 152 4ZZ 0.01580 0.03319 0.09921 0.00419 0.00929 153 4XY 0.02342 -0.06695 0.12527 -0.00407 0.02779 154 4XZ 0.13646 0.16367 0.01419 0.05725 -0.07942 155 4YZ 0.05592 0.10438 -0.00212 0.01786 -0.15693 156 20 O 1S 0.01602 0.02675 0.00077 0.00054 0.00938 157 2S 0.12729 0.43339 0.07294 -0.01547 0.12949 158 2PX 0.01716 0.01193 -0.05322 0.01835 0.00217 159 2PY 0.04202 -0.02631 -0.06274 0.00850 -0.03911 160 2PZ -0.02555 -0.01212 0.00893 -0.00861 0.05849 161 3S -0.74821 -1.41757 -0.10782 -0.04098 -0.41780 162 3PX 0.01977 -0.14235 -0.02444 0.00814 0.09703 163 3PY 0.13126 0.46485 0.19540 0.00510 0.16566 164 3PZ -0.02661 -0.09738 -0.15997 0.01427 -0.09817 165 4XX -0.00937 0.05153 -0.01736 0.02090 0.00739 166 4YY 0.16002 0.18180 -0.03402 -0.01702 0.08527 167 4ZZ -0.01561 0.03342 0.09928 -0.00433 0.00969 168 4XY 0.02313 0.06680 -0.12534 -0.00418 -0.02822 169 4XZ -0.13659 0.16441 0.01434 -0.05736 -0.07914 170 4YZ 0.05571 -0.10464 0.00216 0.01810 0.15663 171 21 C 1S 0.00003 -0.02976 0.01145 0.00001 -0.03005 172 2S 0.00043 -0.45850 0.14945 0.00017 -0.28459 173 2PX 0.00002 0.02919 -0.09251 0.00001 0.07304 174 2PY 0.10026 -0.00025 -0.00008 0.01889 -0.00002 175 2PZ -0.00008 -0.06274 -0.04586 0.00005 0.02808 176 3S -0.00134 1.87803 0.00917 -0.00088 0.93795 177 3PX 0.00014 -0.31815 0.12492 -0.00010 -0.72127 178 3PY 0.19512 -0.00059 -0.00007 -0.01322 -0.00025 179 3PZ 0.00031 -0.47315 0.13211 0.00029 0.04952 180 4XX -0.00003 0.03861 -0.15258 0.00002 0.15345 181 4YY 0.00023 0.15515 0.19578 -0.00014 -0.39587 182 4ZZ -0.00020 -0.17950 -0.04510 0.00012 0.27175 183 4XY -0.09808 0.00025 -0.00004 -0.03604 0.00013 184 4XZ -0.00034 0.05054 -0.12549 0.00002 0.20778 185 4YZ 0.00604 -0.00004 -0.00005 0.06803 0.00021 186 22 H 1S 0.00006 -0.20712 0.07898 0.00014 -0.03273 187 2S 0.00020 -0.14020 -0.06816 0.00018 0.20166 188 23 H 1S 0.00003 -0.00293 0.01399 -0.00011 -0.36275 189 2S 0.00031 -0.09468 -0.09017 0.00008 -0.08663 136 137 138 139 140 V V V V V Eigenvalues -- 1.88534 1.90843 1.93559 1.95825 1.97652 1 1 C 1S -0.03185 0.03097 0.00557 -0.00096 -0.01530 2 2S -0.31297 -0.12503 -0.24103 0.14930 -0.04498 3 2PX -0.02999 0.00915 -0.06667 0.02872 -0.05575 4 2PY 0.00266 0.08243 0.11097 -0.10584 -0.05543 5 2PZ 0.01178 0.02286 0.01432 -0.08724 0.03114 6 3S 1.12399 -0.29449 0.18917 -0.13737 0.32599 7 3PX 0.19286 -0.10151 -0.10155 -0.52065 0.16789 8 3PY -0.21041 -0.29204 -0.05822 0.60646 0.18201 9 3PZ -0.16953 -0.03780 0.05720 0.36534 -0.12769 10 4XX 0.01130 -0.29046 -0.00270 0.07569 0.10343 11 4YY 0.02369 0.32131 0.22698 0.05307 -0.18761 12 4ZZ -0.03332 -0.02361 -0.18594 -0.16065 0.08907 13 4XY 0.01939 -0.13201 -0.24642 0.05113 -0.00633 14 4XZ -0.06190 0.21202 -0.09381 -0.16643 -0.05286 15 4YZ 0.00765 -0.04132 0.01606 -0.30089 -0.03008 16 2 C 1S -0.00093 0.00088 -0.00047 0.02235 0.00853 17 2S 0.06234 -0.07413 -0.00442 0.45052 -0.14049 18 2PX 0.02036 0.03819 -0.06485 0.04112 0.10327 19 2PY 0.06494 -0.02097 -0.06610 -0.15558 0.12420 20 2PZ -0.04863 -0.01931 0.02251 0.05154 0.06919 21 3S -0.27048 -0.14533 0.11454 -1.31169 -0.14594 22 3PX -0.18415 0.20298 0.21473 0.07960 -0.23909 23 3PY -0.21592 0.34608 -0.24139 -0.16990 -0.17835 24 3PZ -0.03405 0.25666 -0.17190 -0.13931 -0.16051 25 4XX -0.03788 -0.09750 0.18791 0.25799 -0.00256 26 4YY 0.10522 -0.03098 -0.08149 -0.40735 0.00075 27 4ZZ -0.08166 0.07860 -0.04237 0.09305 -0.03771 28 4XY 0.04928 -0.01386 -0.29694 -0.13415 0.06834 29 4XZ 0.01247 0.25126 -0.00975 0.11370 0.09541 30 4YZ 0.07509 -0.04719 0.10370 0.15508 0.06293 31 3 C 1S 0.00094 0.00089 -0.00047 -0.02236 0.00857 32 2S -0.06228 -0.07431 -0.00395 -0.45036 -0.14044 33 2PX -0.02055 0.03810 -0.06478 -0.04139 0.10333 34 2PY 0.06497 0.02099 0.06637 -0.15533 -0.12429 35 2PZ 0.04863 -0.01935 0.02274 -0.05154 0.06894 36 3S 0.27075 -0.14502 0.11390 1.31216 -0.14659 37 3PX 0.18384 0.20377 0.21454 -0.07875 -0.23991 38 3PY -0.21434 -0.34624 0.24226 -0.16941 0.17838 39 3PZ 0.03350 0.25730 -0.17321 0.13965 -0.15986 40 4XX 0.03834 -0.09751 0.18861 -0.25765 -0.00307 41 4YY -0.10532 -0.03099 -0.08218 0.40732 0.00071 42 4ZZ 0.08155 0.07865 -0.04247 -0.09317 -0.03716 43 4XY 0.04965 0.01436 0.29703 -0.13373 -0.06850 44 4XZ -0.01310 0.25151 -0.00986 -0.11378 0.09538 45 4YZ 0.07507 0.04766 -0.10452 0.15462 -0.06230 46 4 C 1S 0.03179 0.03105 0.00551 0.00099 -0.01528 47 2S 0.31290 -0.12455 -0.24070 -0.14970 -0.04570 48 2PX 0.03003 0.00940 -0.06671 -0.02877 -0.05581 49 2PY 0.00284 -0.08240 -0.11082 -0.10611 0.05541 50 2PZ -0.01176 0.02301 0.01397 0.08732 0.03154 51 3S -1.12297 -0.29695 0.18974 0.13694 0.32665 52 3PX -0.19264 -0.10309 -0.10221 0.52020 0.16950 53 3PY -0.21122 0.29167 0.05728 0.60692 -0.18175 54 3PZ 0.16981 -0.03766 0.05856 -0.36545 -0.12907 55 4XX -0.01066 -0.29072 -0.00248 -0.07577 0.10334 56 4YY -0.02418 0.32134 0.22734 -0.05258 -0.18776 57 4ZZ 0.03319 -0.02338 -0.18663 0.16032 0.08940 58 4XY 0.01921 0.13183 0.24588 0.05160 0.00706 59 4XZ 0.06149 0.21228 -0.09471 0.16636 -0.05241 60 4YZ 0.00769 0.04111 -0.01569 -0.30063 0.03014 61 5 H 1S -0.12410 0.25352 0.17376 0.12608 -0.08065 62 2S -0.13153 -0.00182 -0.06368 -0.03137 -0.07958 63 6 H 1S -0.09062 0.22361 -0.12131 -0.12740 -0.08446 64 2S 0.01339 -0.03376 -0.02085 -0.28877 0.07742 65 7 H 1S 0.12359 0.25407 0.17382 -0.12565 -0.08095 66 2S 0.13136 -0.00125 -0.06394 0.03135 -0.07973 67 8 H 1S 0.09014 0.22373 -0.12180 0.12732 -0.08403 68 2S -0.01346 -0.03403 -0.02140 0.28875 0.07800 69 9 C 1S -0.00835 0.01018 -0.00142 -0.01406 -0.00143 70 2S -0.12221 0.02907 0.13446 -0.13303 0.21297 71 2PX 0.01875 0.08764 -0.07043 0.06235 0.12020 72 2PY 0.18558 -0.00114 0.00903 -0.04379 0.02226 73 2PZ 0.02122 0.05430 -0.04892 -0.02426 0.07430 74 3S -0.22267 0.09931 -0.25546 0.61303 0.16965 75 3PX 0.07297 -0.01365 0.06494 0.08283 -0.17729 76 3PY 0.80610 0.07411 0.03976 0.01455 0.29360 77 3PZ -0.63153 0.06499 -0.25041 0.35307 -0.34397 78 4XX 0.00749 0.04181 -0.13773 -0.01678 -0.10791 79 4YY -0.04542 0.02476 0.08105 0.04662 0.10557 80 4ZZ 0.03297 -0.02759 0.00744 0.00824 -0.01170 81 4XY -0.27369 0.03967 0.00617 -0.03154 -0.09382 82 4XZ 0.17040 -0.17981 0.14913 -0.05847 -0.22178 83 4YZ -0.05611 0.13136 -0.22143 0.02787 -0.22534 84 10 H 1S -0.36604 0.12211 -0.22670 -0.01857 -0.25874 85 2S -0.35120 -0.04435 0.01585 0.05899 -0.19289 86 11 C 1S 0.00835 0.01018 -0.00142 0.01405 -0.00145 87 2S 0.12262 0.02889 0.13484 0.13302 0.21208 88 2PX -0.01877 0.08771 -0.07045 -0.06266 0.12023 89 2PY 0.18554 0.00139 -0.00901 -0.04380 -0.02233 90 2PZ -0.02109 0.05422 -0.04891 0.02404 0.07418 91 3S 0.22224 0.10100 -0.25695 -0.61357 0.17191 92 3PX -0.07306 -0.01360 0.06524 -0.08262 -0.17775 93 3PY 0.80621 -0.07235 -0.04063 0.01441 -0.29339 94 3PZ 0.63084 0.06630 -0.25032 -0.35344 -0.34354 95 4XX -0.00759 0.04183 -0.13787 0.01648 -0.10767 96 4YY 0.04543 0.02470 0.08128 -0.04645 0.10556 97 4ZZ -0.03300 -0.02748 0.00735 -0.00821 -0.01193 98 4XY -0.27406 -0.03998 -0.00622 -0.03149 0.09391 99 4XZ -0.17021 -0.18009 0.14905 0.05918 -0.22170 100 4YZ -0.05635 -0.13156 0.22151 0.02833 0.22527 101 12 H 1S 0.36617 0.12264 -0.22670 0.01808 -0.25895 102 2S 0.35107 -0.04373 0.01586 -0.05882 -0.19294 103 13 H 1S 0.00748 -0.00972 0.16470 -0.51572 0.04245 104 2S -0.15074 -0.14789 0.07192 -0.05845 0.06099 105 14 H 1S -0.00702 -0.00966 0.16385 0.51603 0.04243 106 2S 0.15137 -0.14769 0.07171 0.05859 0.06080 107 15 C 1S -0.00127 -0.01174 0.00808 0.00054 0.00030 108 2S 0.06166 -0.33182 -0.05960 0.08533 0.04707 109 2PX 0.03107 -0.04510 0.02088 0.05797 0.01292 110 2PY 0.04206 -0.10023 -0.08212 -0.17764 0.07770 111 2PZ 0.02367 0.00552 0.01650 0.05971 0.00769 112 3S 0.13724 0.61192 -0.13713 -0.17722 -0.20513 113 3PX 0.05575 0.25419 -0.13862 -0.34536 0.05856 114 3PY 0.15312 0.10525 0.10855 0.33935 -0.04991 115 3PZ 0.19315 0.21527 -0.02327 -0.46795 0.09384 116 4XX -0.01897 -0.15556 -0.20998 0.10422 0.10930 117 4YY 0.03066 0.21562 0.20234 -0.01430 -0.12295 118 4ZZ 0.00122 -0.14532 0.00763 -0.05833 0.00005 119 4XY -0.03814 -0.03268 0.01389 0.09672 -0.19648 120 4XZ -0.06285 0.12713 -0.14354 0.11600 0.04830 121 4YZ -0.01228 -0.14883 -0.00733 0.15056 -0.20367 122 16 H 1S 0.10300 0.10263 0.07342 -0.19713 0.17359 123 2S 0.07090 0.01808 -0.02617 -0.03621 0.02144 124 17 C 1S 0.00131 -0.01173 0.00807 -0.00053 0.00030 125 2S -0.06103 -0.33213 -0.05904 -0.08555 0.04661 126 2PX -0.03093 -0.04521 0.02116 -0.05794 0.01275 127 2PY 0.04190 0.10041 0.08227 -0.17740 -0.07768 128 2PZ -0.02358 0.00531 0.01676 -0.05962 0.00757 129 3S -0.13889 0.61163 -0.13681 0.17749 -0.20432 130 3PX -0.05649 0.25408 -0.13884 0.34491 0.05887 131 3PY 0.15312 -0.10501 -0.10888 0.33959 0.04963 132 3PZ -0.19388 0.21510 -0.02365 0.46750 0.09436 133 4XX 0.01917 -0.15556 -0.20977 -0.10490 0.10927 134 4YY -0.03086 0.21560 0.20253 0.01514 -0.12280 135 4ZZ -0.00103 -0.14535 0.00734 0.05816 -0.00010 136 4XY -0.03808 0.03257 -0.01396 0.09629 0.19635 137 4XZ 0.06219 0.12725 -0.14354 -0.11632 0.04822 138 4YZ -0.01242 0.14858 0.00681 0.15025 0.20398 139 18 H 1S -0.10289 0.10241 0.07328 0.19688 0.17363 140 2S -0.07106 0.01800 -0.02619 0.03608 0.02160 141 19 O 1S -0.01508 0.01041 -0.01790 -0.01367 -0.01445 142 2S 0.01763 0.27007 -0.24386 0.03163 0.28925 143 2PX -0.00856 -0.05246 0.06140 0.03507 -0.05771 144 2PY 0.21166 0.03285 -0.02581 0.07720 0.09305 145 2PZ 0.05543 -0.00182 -0.07256 0.09202 -0.13601 146 3S 0.17683 -0.76204 0.83157 0.28325 -0.27755 147 3PX 0.05455 0.15240 -0.20874 -0.15308 -0.06842 148 3PY -0.29767 -0.19226 0.27859 -0.07016 -0.02815 149 3PZ -0.14132 -0.01432 0.20875 -0.18046 0.27637 150 4XX 0.07839 0.05585 -0.05232 -0.00817 -0.03652 151 4YY -0.44195 0.11088 -0.10655 -0.08129 0.07370 152 4ZZ 0.29935 -0.01649 0.01162 0.03808 0.05509 153 4XY 0.24531 0.00672 -0.11398 -0.05711 -0.15938 154 4XZ 0.17117 -0.00804 -0.07744 0.04338 -0.21503 155 4YZ 0.12712 -0.06811 0.13201 -0.02400 0.12376 156 20 O 1S 0.01509 0.01042 -0.01791 0.01362 -0.01443 157 2S -0.01767 0.26984 -0.24340 -0.03285 0.28854 158 2PX 0.00858 -0.05243 0.06140 -0.03495 -0.05784 159 2PY 0.21166 -0.03255 0.02558 0.07733 -0.09275 160 2PZ -0.05545 -0.00189 -0.07235 -0.09210 -0.13636 161 3S -0.17689 -0.76168 0.83104 -0.27977 -0.27658 162 3PX -0.05451 0.15216 -0.20859 0.15282 -0.06846 163 3PY -0.29763 0.19173 -0.27819 -0.07117 0.02778 164 3PZ 0.14145 -0.01415 0.20847 0.18081 0.27685 165 4XX -0.07851 0.05573 -0.05238 0.00810 -0.03661 166 4YY 0.44217 0.11143 -0.10663 0.08081 0.07367 167 4ZZ -0.29943 -0.01694 0.01186 -0.03820 0.05502 168 4XY 0.24513 -0.00646 0.11411 -0.05717 0.15882 169 4XZ -0.17133 -0.00823 -0.07727 -0.04336 -0.21508 170 4YZ 0.12684 0.06819 -0.13190 -0.02414 -0.12411 171 21 C 1S -0.00001 -0.01995 0.01313 0.00004 -0.02276 172 2S -0.00012 -0.21828 0.13205 0.00041 -0.06189 173 2PX 0.00005 0.01870 0.04904 0.00003 -0.00806 174 2PY 0.04623 -0.00003 0.00016 -0.10064 -0.00032 175 2PZ 0.00001 -0.00156 -0.00198 0.00008 -0.03357 176 3S 0.00029 0.83188 -0.80845 -0.00210 0.47157 177 3PX -0.00026 -0.40649 0.51724 0.00062 0.37558 178 3PY 0.19173 0.00003 0.00001 0.04581 0.00015 179 3PZ -0.00007 -0.04819 -0.11538 0.00027 -0.39537 180 4XX 0.00011 0.08991 0.10183 -0.00010 0.28098 181 4YY -0.00024 -0.16363 -0.00991 0.00009 -0.30438 182 4ZZ 0.00013 0.09572 -0.09594 -0.00003 0.02636 183 4XY -0.05573 0.00004 0.00016 -0.16898 -0.00034 184 4XZ 0.00015 0.10494 -0.11033 -0.00010 -0.07869 185 4YZ -0.10777 -0.00007 0.00013 -0.09134 -0.00034 186 22 H 1S -0.00004 -0.05471 -0.13275 0.00020 -0.38087 187 2S 0.00007 0.06048 -0.06752 0.00003 -0.19191 188 23 H 1S -0.00009 -0.16473 0.21636 0.00023 0.02253 189 2S -0.00001 -0.10744 0.17346 0.00020 0.12472 141 142 143 144 145 V V V V V Eigenvalues -- 1.97839 1.98100 2.00053 2.01936 2.04162 1 1 C 1S 0.01829 -0.02091 0.01872 -0.00579 0.00656 2 2S -0.03580 0.17792 0.10150 -0.02118 -0.13108 3 2PX 0.02013 -0.00578 0.00914 -0.03793 0.01764 4 2PY -0.03410 0.02562 -0.06332 0.02075 -0.02100 5 2PZ 0.08727 -0.14467 0.05683 -0.00174 0.07402 6 3S -0.33616 0.09133 -0.61302 0.16341 -0.07759 7 3PX 0.13700 -0.39086 0.03429 -0.06071 0.12366 8 3PY 0.28768 -0.07502 0.01311 -0.01444 0.08593 9 3PZ -0.18043 0.39689 0.17318 -0.07501 0.00366 10 4XX 0.01291 0.06820 -0.03365 0.02161 -0.05655 11 4YY -0.05047 0.06878 -0.00808 -0.03815 0.05095 12 4ZZ 0.04598 -0.16839 0.06967 0.01602 0.03167 13 4XY -0.18545 0.21299 -0.05158 -0.10335 0.03727 14 4XZ 0.09530 -0.20502 0.01134 -0.03189 0.00576 15 4YZ -0.08437 -0.01035 -0.10399 0.04263 -0.13141 16 2 C 1S 0.02256 -0.02575 -0.01446 -0.00221 -0.00016 17 2S 0.24380 -0.15843 -0.71224 0.00304 -0.31254 18 2PX 0.03040 0.00240 0.05462 0.04535 -0.01672 19 2PY -0.04114 -0.00869 0.15636 0.01487 0.08937 20 2PZ -0.06819 0.13005 0.08275 0.04350 -0.02948 21 3S -0.71660 0.76403 1.44937 -0.11377 0.58123 22 3PX -0.14927 0.12300 -0.01440 -0.00472 -0.12300 23 3PY -0.17854 -0.02019 -0.63492 0.17821 -0.64164 24 3PZ 0.23814 -0.47583 -0.12719 -0.17879 0.01709 25 4XX -0.02581 0.15891 0.02142 -0.03437 0.00173 26 4YY -0.19707 0.07244 -0.15597 0.05890 -0.07018 27 4ZZ 0.20238 -0.23429 0.14169 -0.05447 0.11669 28 4XY -0.03841 -0.02529 0.10317 -0.07691 -0.00344 29 4XZ 0.01685 -0.02121 0.03524 0.07358 -0.00934 30 4YZ -0.14835 0.26448 0.05136 0.06665 0.00907 31 3 C 1S -0.02255 0.02576 -0.01440 -0.00222 -0.00016 32 2S -0.24481 0.15962 -0.71196 0.00287 -0.31249 33 2PX -0.03005 -0.00266 0.05458 0.04535 -0.01673 34 2PY -0.04159 -0.00838 -0.15630 -0.01494 -0.08938 35 2PZ 0.06838 -0.13019 0.08253 0.04348 -0.02946 36 3S 0.71741 -0.76575 1.44814 -0.11351 0.58106 37 3PX 0.14858 -0.12260 -0.01472 -0.00492 -0.12308 38 3PY -0.17799 -0.02038 0.63546 -0.17855 0.64190 39 3PZ -0.23814 0.47582 -0.12644 -0.17870 0.01679 40 4XX 0.02560 -0.15865 0.02123 -0.03458 0.00176 41 4YY 0.19677 -0.07198 -0.15642 0.05913 -0.07032 42 4ZZ -0.20202 0.23369 0.14238 -0.05448 0.11680 43 4XY -0.03905 -0.02469 -0.10304 0.07680 0.00345 44 4XZ -0.01655 0.02101 0.03528 0.07351 -0.00935 45 4YZ -0.14866 0.26466 -0.05046 -0.06665 -0.00889 46 4 C 1S -0.01829 0.02087 0.01877 -0.00580 0.00656 47 2S 0.03583 -0.17821 0.10100 -0.02144 -0.13110 48 2PX -0.02017 0.00573 0.00917 -0.03799 0.01767 49 2PY -0.03395 0.02551 0.06342 -0.02083 0.02109 50 2PZ -0.08709 0.14452 0.05720 -0.00167 0.07405 51 3S 0.33600 -0.09019 -0.61364 0.16419 -0.07773 52 3PX -0.13664 0.39078 0.03507 -0.06027 0.12371 53 3PY 0.28748 -0.07515 -0.01338 0.01484 -0.08612 54 3PZ 0.18001 -0.39687 0.17237 -0.07531 0.00361 55 4XX -0.01292 -0.06798 -0.03376 0.02153 -0.05656 56 4YY 0.04986 -0.06844 -0.00816 -0.03816 0.05105 57 4ZZ -0.04533 0.16781 0.06995 0.01615 0.03156 58 4XY -0.18569 0.21321 0.05221 0.10337 -0.03721 59 4XZ -0.09512 0.20477 0.01176 -0.03190 0.00578 60 4YZ -0.08423 -0.01029 0.10406 -0.04271 0.13144 61 5 H 1S 0.00105 0.01211 0.10605 0.03101 0.01848 62 2S 0.00993 0.11439 0.02938 0.04751 -0.10340 63 6 H 1S 0.08816 -0.16798 0.05718 -0.08969 0.07403 64 2S 0.02301 -0.12202 0.03635 0.02506 0.02165 65 7 H 1S -0.00109 -0.01224 0.10607 0.03088 0.01850 66 2S -0.01004 -0.11463 0.02919 0.04746 -0.10351 67 8 H 1S -0.08804 0.16771 0.05751 -0.08965 0.07405 68 2S -0.02280 0.12191 0.03659 0.02525 0.02164 69 9 C 1S -0.01337 0.01656 0.00851 0.00492 0.00219 70 2S -0.43924 0.26912 -0.04362 0.16502 0.30813 71 2PX 0.01037 -0.12695 -0.12071 -0.04867 -0.03434 72 2PY 0.04898 0.03978 0.09396 -0.20072 -0.19565 73 2PZ -0.08633 -0.02114 -0.04851 0.05662 -0.01682 74 3S 1.16977 -1.14777 -0.52615 -0.21002 -0.08154 75 3PX -0.05285 0.25809 0.27763 0.15622 0.01627 76 3PY -0.20574 -0.00925 -0.39396 0.09618 0.43803 77 3PZ 0.30907 -0.16807 0.07138 0.09108 -0.23724 78 4XX 0.08935 -0.08040 -0.09523 0.33021 0.02761 79 4YY -0.07781 -0.05525 0.18172 -0.35607 -0.29931 80 4ZZ -0.00966 0.07444 -0.14896 0.05712 0.28477 81 4XY -0.12906 0.00442 0.07238 0.12482 -0.02139 82 4XZ 0.08374 0.09711 0.23348 0.06507 0.17918 83 4YZ 0.02002 -0.02353 0.11057 0.25492 -0.18329 84 10 H 1S -0.09626 0.07493 0.16464 0.28133 -0.27940 85 2S 0.04950 0.07078 0.21029 -0.03584 -0.09326 86 11 C 1S 0.01337 -0.01657 0.00847 0.00492 0.00219 87 2S 0.43948 -0.26894 -0.04442 0.16488 0.30810 88 2PX -0.01016 0.12700 -0.12053 -0.04874 -0.03435 89 2PY 0.04887 0.03990 -0.09398 0.20075 0.19561 90 2PZ 0.08645 0.02114 -0.04852 0.05655 -0.01690 91 3S -1.16944 1.14785 -0.52382 -0.20927 -0.08157 92 3PX 0.05261 -0.25841 0.27695 0.15642 0.01612 93 3PY -0.20626 -0.00954 0.39381 -0.09580 -0.43819 94 3PZ -0.30951 0.16773 0.07128 0.09128 -0.23704 95 4XX -0.08959 0.08032 -0.09496 0.33035 0.02763 96 4YY 0.07817 0.05510 0.18163 -0.35627 -0.29919 97 4ZZ 0.00948 -0.07418 -0.14909 0.05720 0.28465 98 4XY -0.12893 0.00441 -0.07224 -0.12467 0.02155 99 4XZ -0.08409 -0.09722 0.23367 0.06520 0.17908 100 4YZ 0.02023 -0.02332 -0.11074 -0.25470 0.18361 101 12 H 1S 0.09594 -0.07526 0.16431 0.28138 -0.27942 102 2S -0.04977 -0.07101 0.21007 -0.03582 -0.09326 103 13 H 1S -0.26787 0.11288 0.07327 -0.05718 0.14417 104 2S -0.08954 0.06227 0.06750 -0.07638 0.16294 105 14 H 1S 0.26791 -0.11280 0.07274 -0.05687 0.14400 106 2S 0.08967 -0.06221 0.06723 -0.07639 0.16286 107 15 C 1S 0.00031 -0.00209 0.01314 -0.00284 0.01247 108 2S -0.16985 0.20775 0.04763 -0.06067 0.08292 109 2PX -0.04758 0.07196 -0.00701 -0.02301 0.00574 110 2PY -0.10063 0.07432 0.11719 0.01899 0.06560 111 2PZ -0.04825 0.07040 0.05063 0.02868 0.03873 112 3S 0.34363 -0.15809 -0.65801 0.06095 -0.45315 113 3PX -0.01868 0.05780 -0.13789 0.11144 -0.18131 114 3PY 0.37526 -0.35140 -0.05315 0.05201 -0.10259 115 3PZ 0.00166 0.00255 -0.09397 0.08001 -0.20334 116 4XX 0.05234 -0.02175 0.08304 0.06103 0.03498 117 4YY -0.06015 0.07490 -0.10653 -0.08438 -0.02096 118 4ZZ 0.01107 -0.04633 0.05049 0.04576 0.01067 119 4XY 0.10973 -0.11561 -0.24352 -0.02828 -0.07996 120 4XZ 0.10221 -0.07799 -0.08635 0.00266 -0.14114 121 4YZ 0.01544 0.05121 -0.32332 -0.08100 -0.12299 122 16 H 1S -0.09588 0.05741 0.30297 0.06121 0.12977 123 2S 0.06189 -0.04340 -0.07945 0.02736 -0.10688 124 17 C 1S -0.00030 0.00208 0.01313 -0.00284 0.01247 125 2S 0.17011 -0.20789 0.04679 -0.06057 0.08280 126 2PX 0.04762 -0.07196 -0.00725 -0.02300 0.00573 127 2PY -0.10095 0.07457 -0.11690 -0.01909 -0.06552 128 2PZ 0.04840 -0.07056 0.05047 0.02869 0.03876 129 3S -0.34452 0.15888 -0.65612 0.06054 -0.45262 130 3PX 0.01881 -0.05792 -0.13759 0.11146 -0.18124 131 3PY 0.37554 -0.35159 0.05157 -0.05150 0.10206 132 3PZ -0.00173 -0.00240 -0.09354 0.08015 -0.20335 133 4XX -0.05183 0.02128 0.08309 0.06097 0.03499 134 4YY 0.05966 -0.07440 -0.10638 -0.08425 -0.02083 135 4ZZ -0.01111 0.04629 0.05028 0.04567 0.01054 136 4XY 0.11037 -0.11615 0.24320 0.02837 0.07983 137 4XZ -0.10219 0.07802 -0.08625 0.00252 -0.14114 138 4YZ 0.01621 0.05054 0.32347 0.08121 0.12298 139 18 H 1S 0.09658 -0.05807 0.30278 0.06135 0.12972 140 2S -0.06189 0.04344 -0.07913 0.02730 -0.10681 141 19 O 1S 0.00884 0.02005 -0.00313 0.02233 0.00280 142 2S -0.28742 0.06692 -0.39918 0.05205 0.17521 143 2PX -0.11686 -0.16965 0.06283 0.24740 0.05464 144 2PY -0.16444 -0.14939 -0.06934 0.00240 0.03525 145 2PZ -0.14118 -0.09150 0.01796 0.08269 0.12258 146 3S 0.50774 -0.47603 0.83367 -0.45884 -0.38177 147 3PX 0.01378 0.37185 -0.07054 -0.42613 -0.07589 148 3PY 0.19351 0.08961 0.17940 -0.20355 -0.08819 149 3PZ 0.14163 0.15570 0.01041 -0.01460 -0.29296 150 4XX -0.05240 -0.08597 0.01653 -0.09475 0.10439 151 4YY -0.00651 0.19267 -0.13261 -0.01321 0.09066 152 4ZZ -0.03967 -0.03415 -0.04865 0.18358 -0.14714 153 4XY 0.19155 0.04090 0.06280 -0.26874 0.02664 154 4XZ 0.03880 0.11397 0.08635 0.02826 -0.01751 155 4YZ 0.14715 0.09565 0.06431 0.06521 -0.22762 156 20 O 1S -0.00886 -0.02007 -0.00315 0.02232 0.00280 157 2S 0.28785 -0.06694 -0.39937 0.05201 0.17523 158 2PX 0.11670 0.16966 0.06290 0.24746 0.05467 159 2PY -0.16449 -0.14936 0.06923 -0.00236 -0.03519 160 2PZ 0.14100 0.09152 0.01792 0.08270 0.12260 161 3S -0.50815 0.47651 0.83439 -0.45853 -0.38190 162 3PX -0.01367 -0.37195 -0.07092 -0.42633 -0.07595 163 3PY 0.19345 0.08931 -0.17929 0.20338 0.08813 164 3PZ -0.14126 -0.15571 0.01035 -0.01472 -0.29298 165 4XX 0.05233 0.08584 0.01663 -0.09485 0.10445 166 4YY 0.00684 -0.19261 -0.13294 -0.01313 0.09074 167 4ZZ 0.03955 0.03417 -0.04852 0.18359 -0.14727 168 4XY 0.19163 0.04099 -0.06289 0.26873 -0.02664 169 4XZ -0.03920 -0.11416 0.08620 0.02800 -0.01752 170 4YZ 0.14699 0.09578 -0.06423 -0.06503 0.22750 171 21 C 1S -0.00001 0.00000 0.03153 -0.02236 -0.03147 172 2S -0.00012 0.00009 0.08924 0.02825 -0.02704 173 2PX -0.00001 -0.00007 0.09458 -0.04565 -0.12539 174 2PY 0.29310 0.18062 0.00004 0.00001 -0.00002 175 2PZ -0.00003 -0.00002 0.03843 -0.15601 -0.01709 176 3S 0.00027 -0.00016 -0.97358 0.82097 0.86607 177 3PX 0.00005 0.00015 0.03280 0.54374 -0.39842 178 3PY -0.16634 -0.14105 0.00003 -0.00002 0.00003 179 3PZ -0.00017 0.00001 0.15124 -0.47342 0.46212 180 4XX 0.00008 -0.00012 -0.04342 0.31216 -0.24928 181 4YY -0.00001 0.00010 0.15798 -0.06865 -0.06599 182 4ZZ -0.00007 0.00002 -0.12881 -0.19918 0.34020 183 4XY 0.39091 0.32585 0.00004 0.00008 -0.00010 184 4XZ -0.00009 -0.00019 0.10986 -0.11673 -0.35834 185 4YZ 0.41064 0.30402 0.00001 0.00009 0.00001 186 22 H 1S -0.00016 -0.00001 0.16953 -0.50493 0.10688 187 2S -0.00004 -0.00005 0.13285 -0.24565 0.04501 188 23 H 1S -0.00002 -0.00009 0.21892 0.19758 -0.60103 189 2S 0.00006 0.00013 0.00902 0.03175 -0.13659 146 147 148 149 150 V V V V V Eigenvalues -- 2.08891 2.12021 2.14082 2.16018 2.23015 1 1 C 1S -0.00782 0.01014 0.01555 -0.01197 -0.00446 2 2S 0.42792 0.26076 -0.19507 -0.04648 -0.11319 3 2PX -0.01441 -0.00895 0.02598 -0.02387 -0.03456 4 2PY -0.12059 -0.03421 0.08262 -0.03313 0.02771 5 2PZ -0.09782 -0.05375 0.09478 0.00021 0.00954 6 3S -0.16626 -0.44257 -0.12638 0.23910 0.51412 7 3PX 0.06202 0.09115 0.57222 -0.00731 0.04666 8 3PY 0.21720 0.15900 -0.09726 0.15061 -0.11314 9 3PZ 0.33228 0.00000 -0.17784 0.01209 -0.03853 10 4XX 0.41128 -0.14034 0.15260 0.01578 0.12142 11 4YY -0.21628 0.07216 0.17049 -0.06562 -0.01473 12 4ZZ -0.24218 0.03009 -0.24557 0.02984 -0.07177 13 4XY 0.00437 0.13825 0.42636 -0.10212 -0.10177 14 4XZ 0.03485 -0.05570 0.17102 -0.01761 -0.12095 15 4YZ 0.15238 -0.13874 -0.07750 -0.04718 0.00655 16 2 C 1S -0.00631 0.00566 -0.00621 0.00599 -0.00036 17 2S -0.02703 0.18615 0.02873 -0.13028 0.16866 18 2PX 0.11306 0.10395 0.02681 -0.00501 -0.01198 19 2PY -0.01543 0.04329 -0.03278 0.07843 -0.03853 20 2PZ 0.21727 0.01083 0.02867 -0.00452 0.02000 21 3S -0.13415 -0.69477 0.20366 -0.00829 -0.26114 22 3PX 0.16397 -0.42045 -0.44367 0.05188 0.04431 23 3PY 0.18491 0.14913 -0.35682 -0.25390 0.29861 24 3PZ -0.09347 0.06922 0.07528 -0.06399 -0.18505 25 4XX 0.19716 -0.22913 0.08150 0.02935 -0.14381 26 4YY -0.02405 0.09749 -0.17596 0.06590 0.14430 27 4ZZ -0.20293 0.06122 0.12666 -0.07169 -0.00875 28 4XY -0.04153 0.27314 0.16204 -0.11510 -0.07023 29 4XZ 0.10186 0.19407 -0.08322 0.06204 -0.02303 30 4YZ 0.09028 0.06872 -0.09280 0.05988 0.00253 31 3 C 1S -0.00634 -0.00565 -0.00624 0.00600 0.00035 32 2S -0.02753 -0.18565 0.02829 -0.13025 -0.16864 33 2PX 0.11298 -0.10398 0.02679 -0.00508 0.01197 34 2PY 0.01549 0.04342 0.03271 -0.07838 -0.03853 35 2PZ 0.21722 -0.01095 0.02864 -0.00450 -0.02004 36 3S -0.13299 0.69371 0.20502 -0.00852 0.26124 37 3PX 0.16429 0.42056 -0.44418 0.05232 -0.04425 38 3PY -0.18452 0.14812 0.35789 0.25355 0.29838 39 3PZ -0.09349 -0.06919 0.07491 -0.06440 0.18465 40 4XX 0.19725 0.22876 0.08163 0.02954 0.14365 41 4YY -0.02405 -0.09721 -0.17615 0.06586 -0.14403 42 4ZZ -0.20296 -0.06119 0.12672 -0.07179 0.00863 43 4XY 0.04173 0.27301 -0.16224 0.11545 -0.06999 44 4XZ 0.10183 -0.19429 -0.08319 0.06177 0.02314 45 4YZ -0.09045 0.06875 0.09303 -0.05993 0.00262 46 4 C 1S -0.00784 -0.01014 0.01554 -0.01201 0.00446 47 2S 0.42774 -0.26080 -0.19537 -0.04690 0.11308 48 2PX -0.01441 0.00897 0.02599 -0.02387 0.03456 49 2PY 0.12055 -0.03423 -0.08257 0.03310 0.02765 50 2PZ -0.09785 0.05373 0.09498 0.00020 -0.00956 51 3S -0.16589 0.44279 -0.12636 0.24071 -0.51388 52 3PX 0.06171 -0.09142 0.57258 -0.00747 -0.04656 53 3PY -0.21675 0.15921 0.09726 -0.15032 -0.11306 54 3PZ 0.33250 -0.00025 -0.17842 0.01205 0.03837 55 4XX 0.41119 0.14008 0.15302 0.01583 -0.12121 56 4YY -0.21637 -0.07217 0.17024 -0.06555 0.01470 57 4ZZ -0.24201 -0.02983 -0.24569 0.02975 0.07159 58 4XY -0.00424 0.13840 -0.42629 0.10237 -0.10189 59 4XZ 0.03474 0.05558 0.17097 -0.01758 0.12143 60 4YZ -0.15238 -0.13883 0.07743 0.04708 0.00673 61 5 H 1S -0.21127 0.04522 -0.40545 0.05420 -0.05627 62 2S -0.06028 0.05272 0.02614 -0.15324 -0.00847 63 6 H 1S -0.10241 0.12151 0.36355 -0.08135 -0.12638 64 2S -0.02387 -0.01792 0.17081 -0.01670 0.05209 65 7 H 1S -0.21118 -0.04507 -0.40557 0.05413 0.05608 66 2S -0.06024 -0.05262 0.02616 -0.15348 0.00853 67 8 H 1S -0.10250 -0.12156 0.36355 -0.08156 0.12661 68 2S -0.02401 0.01789 0.17100 -0.01675 -0.05207 69 9 C 1S 0.00260 -0.00053 0.00371 0.02931 -0.00924 70 2S 0.02965 -0.33206 0.22710 0.49888 -0.01134 71 2PX -0.07168 0.14982 -0.01847 0.01365 0.02897 72 2PY 0.00538 0.00778 -0.11554 -0.20716 -0.07000 73 2PZ -0.04596 -0.02250 0.03373 0.07229 0.00204 74 3S -0.18156 1.23264 -0.07162 -0.52614 0.67116 75 3PX 0.23753 -0.15625 -0.08346 -0.35567 0.19260 76 3PY -0.15440 -0.12915 0.30705 0.47155 -0.42089 77 3PZ 0.20190 0.63383 -0.20169 -0.40929 0.26710 78 4XX 0.01392 0.06118 0.04925 -0.15267 -0.09905 79 4YY -0.04354 -0.01530 -0.10315 -0.22265 0.06353 80 4ZZ 0.02232 0.09766 0.03659 0.42241 0.03393 81 4XY 0.05154 -0.05836 -0.05416 -0.03075 -0.19493 82 4XZ 0.02487 -0.41777 -0.01238 -0.16824 0.07725 83 4YZ 0.04533 0.00703 -0.01932 -0.00791 0.34118 84 10 H 1S 0.09718 0.04062 -0.07790 -0.13450 0.14453 85 2S 0.15455 0.04301 -0.09105 -0.18502 0.08737 86 11 C 1S 0.00262 0.00048 0.00369 0.02930 0.00924 87 2S 0.03006 0.33152 0.22706 0.49903 0.01114 88 2PX -0.07178 -0.14973 -0.01860 0.01343 -0.02894 89 2PY -0.00543 0.00762 0.11560 0.20716 -0.07009 90 2PZ -0.04591 0.02247 0.03365 0.07222 -0.00205 91 3S -0.18345 -1.23138 -0.07157 -0.52686 -0.67113 92 3PX 0.23753 0.15642 -0.08310 -0.35550 -0.19251 93 3PY 0.15394 -0.12941 -0.30715 -0.47177 -0.42079 94 3PZ 0.20102 -0.63350 -0.20168 -0.40955 -0.26696 95 4XX 0.01386 -0.06093 0.04921 -0.15270 0.09930 96 4YY -0.04359 0.01544 -0.10307 -0.22266 -0.06327 97 4ZZ 0.02236 -0.09809 0.03647 0.42231 -0.03443 98 4XY -0.05158 -0.05818 0.05418 0.03052 -0.19494 99 4XZ 0.02509 0.41786 -0.01199 -0.16781 -0.07729 100 4YZ -0.04524 0.00715 0.01940 0.00836 0.34125 101 12 H 1S 0.09712 -0.04069 -0.07798 -0.13459 -0.14445 102 2S 0.15437 -0.04310 -0.09108 -0.18506 -0.08738 103 13 H 1S 0.01154 0.04464 0.16807 0.02315 0.12654 104 2S -0.10632 -0.06183 0.15024 0.08952 0.03827 105 14 H 1S 0.01164 -0.04482 0.16783 0.02317 -0.12680 106 2S -0.10638 0.06153 0.15000 0.08964 -0.03837 107 15 C 1S -0.02420 0.00766 0.00693 0.00305 -0.00496 108 2S -0.50739 0.37225 -0.10818 0.03809 0.03609 109 2PX -0.05218 0.14156 -0.00793 0.00357 -0.00813 110 2PY -0.16461 0.05267 -0.06215 0.02746 0.07311 111 2PZ -0.06281 0.11547 -0.02158 0.00769 -0.03321 112 3S 0.61316 -0.94841 -0.35065 -0.08739 -0.28788 113 3PX 0.36088 -0.37279 -0.04530 -0.05113 0.09269 114 3PY 0.22675 -0.32722 0.19158 -0.08942 -0.22253 115 3PZ 0.36914 -0.32225 -0.14607 0.00198 -0.13516 116 4XX -0.07838 0.04194 0.05239 -0.01356 0.09953 117 4YY 0.24071 0.11402 0.18205 -0.03681 0.03277 118 4ZZ -0.22857 -0.11376 -0.25478 0.06711 -0.18352 119 4XY -0.17186 0.08368 -0.04920 -0.05164 0.09621 120 4XZ 0.21395 -0.18801 -0.15461 0.01408 0.06078 121 4YZ -0.07733 -0.08037 0.00140 -0.06116 -0.18875 122 16 H 1S 0.09184 0.09749 0.14131 0.02331 0.04700 123 2S 0.12195 -0.14751 -0.03602 -0.01540 -0.05375 124 17 C 1S -0.02420 -0.00767 0.00692 0.00305 0.00496 125 2S -0.50746 -0.37223 -0.10829 0.03779 -0.03576 126 2PX -0.05220 -0.14155 -0.00788 0.00341 0.00820 127 2PY 0.16454 0.05264 0.06215 -0.02742 0.07306 128 2PZ -0.06291 -0.11552 -0.02162 0.00760 0.03323 129 3S 0.61381 0.94911 -0.34891 -0.08722 0.28762 130 3PX 0.36119 0.37298 -0.04474 -0.05100 -0.09284 131 3PY -0.22656 -0.32700 -0.19208 0.08936 -0.22244 132 3PZ 0.36957 0.32269 -0.14515 0.00195 0.13527 133 4XX -0.07839 -0.04213 0.05222 -0.01358 -0.09959 134 4YY 0.24080 -0.11410 0.18209 -0.03686 -0.03317 135 4ZZ -0.22865 0.11400 -0.25460 0.06712 0.18398 136 4XY 0.17205 0.08359 0.04902 0.05184 0.09610 137 4XZ 0.21381 0.18807 -0.15466 0.01420 -0.06093 138 4YZ 0.07697 -0.08031 -0.00173 0.06111 -0.18858 139 18 H 1S 0.09190 -0.09771 0.14133 0.02322 -0.04702 140 2S 0.12200 0.14761 -0.03577 -0.01535 0.05373 141 19 O 1S 0.00837 0.00358 -0.00121 0.01026 -0.00637 142 2S 0.02715 -0.40711 -0.09770 -0.16451 -0.09731 143 2PX 0.02097 0.12339 0.01862 -0.10017 0.04300 144 2PY 0.00424 -0.11666 -0.03763 -0.13024 -0.01735 145 2PZ 0.04384 0.05929 -0.05916 -0.07366 -0.06354 146 3S -0.25954 0.82575 0.30545 0.11115 0.36322 147 3PX 0.03702 -0.33791 -0.15697 -0.05127 -0.24579 148 3PY -0.11352 0.20452 0.14649 0.09951 0.13453 149 3PZ -0.12577 -0.09388 0.17307 -0.12509 0.17420 150 4XX 0.13467 -0.00339 -0.09113 -0.21690 -0.11170 151 4YY 0.02522 -0.08755 -0.06113 0.01727 -0.00475 152 4ZZ -0.12160 -0.04425 0.11947 0.19809 0.08531 153 4XY 0.09791 0.02210 -0.15995 0.00503 -0.29773 154 4XZ 0.04815 0.06919 -0.03871 0.05680 -0.05766 155 4YZ -0.09334 0.01362 0.10210 0.01154 0.24725 156 20 O 1S 0.00837 -0.00359 -0.00122 0.01026 0.00636 157 2S 0.02744 0.40750 -0.09742 -0.16411 0.09728 158 2PX 0.02092 -0.12327 0.01849 -0.10036 -0.04300 159 2PY -0.00430 -0.11688 0.03749 0.13009 -0.01737 160 2PZ 0.04385 -0.05925 -0.05921 -0.07376 0.06358 161 3S -0.26037 -0.82636 0.30527 0.11037 -0.36293 162 3PX 0.03728 0.33800 -0.15678 -0.05084 0.24581 163 3PY 0.11372 0.20473 -0.14630 -0.09937 0.13450 164 3PZ -0.12579 0.09413 0.17310 -0.12501 -0.17426 165 4XX 0.13473 0.00362 -0.09122 -0.21680 0.11212 166 4YY 0.02527 0.08763 -0.06110 0.01735 0.00470 167 4ZZ -0.12159 0.04404 0.11955 0.19803 -0.08575 168 4XY -0.09784 0.02211 0.15994 -0.00521 -0.29775 169 4XZ 0.04818 -0.06937 -0.03882 0.05668 0.05766 170 4YZ 0.09331 0.01361 -0.10204 -0.01133 0.24723 171 21 C 1S 0.00180 0.00000 -0.00352 -0.02379 0.00001 172 2S -0.06296 0.00025 0.11889 -0.54515 0.00005 173 2PX 0.01952 -0.00007 -0.08054 0.08809 0.00000 174 2PY 0.00005 0.09745 0.00004 0.00008 0.02691 175 2PZ 0.00600 -0.00005 -0.03119 0.05958 0.00001 176 3S 0.19909 -0.00033 -0.19513 0.89106 -0.00020 177 3PX -0.36950 0.00040 0.56834 -0.79435 0.00001 178 3PY -0.00003 -0.07224 -0.00002 -0.00022 0.03457 179 3PZ 0.29283 0.00017 -0.40677 -0.46866 0.00014 180 4XX -0.07069 0.00022 0.01237 -0.37020 0.00026 181 4YY 0.05357 -0.00020 0.04668 0.32822 -0.00008 182 4ZZ 0.04979 -0.00002 -0.10220 0.04607 -0.00019 183 4XY -0.00003 0.05185 0.00004 -0.00016 -0.49485 184 4XZ -0.07271 -0.00037 0.17985 0.59077 -0.00005 185 4YZ 0.00003 0.11402 0.00006 0.00019 0.43029 186 22 H 1S 0.11017 -0.00026 -0.08766 0.37359 -0.00005 187 2S 0.14950 -0.00003 -0.26587 0.05194 0.00006 188 23 H 1S -0.18804 -0.00009 0.31879 0.05117 0.00000 189 2S -0.11898 0.00005 0.06768 0.04134 -0.00004 151 152 153 154 155 V V V V V Eigenvalues -- 2.25488 2.26202 2.27991 2.29194 2.30959 1 1 C 1S -0.00906 -0.04518 -0.00310 0.00477 0.00359 2 2S -0.01629 -0.23776 -0.13712 0.32535 0.38939 3 2PX 0.04408 -0.02995 -0.02812 0.03941 0.02857 4 2PY 0.02305 -0.00247 -0.01275 -0.05421 -0.02508 5 2PZ -0.00974 -0.12411 0.05874 -0.04434 -0.13813 6 3S 0.08018 2.46557 0.15535 -0.94988 -0.09602 7 3PX -0.00344 -0.42899 0.12918 -0.40417 -0.46735 8 3PY -0.03226 -0.59315 0.02615 0.00685 0.10947 9 3PZ -0.13637 -0.41313 -0.04009 0.34815 -0.10784 10 4XX 0.18302 0.12490 -0.03163 -0.22145 -0.14581 11 4YY -0.02474 0.09672 -0.04739 0.13082 0.09676 12 4ZZ -0.18515 -0.22732 0.11071 0.00514 -0.02675 13 4XY 0.12612 -0.41858 0.00483 0.10453 -0.03513 14 4XZ 0.45789 0.18542 -0.21437 -0.01833 0.21780 15 4YZ -0.10110 0.11228 0.04531 0.03146 0.12394 16 2 C 1S -0.00557 0.03002 -0.00757 -0.00576 0.01777 17 2S -0.15797 0.63377 -0.02557 -0.14897 0.21112 18 2PX -0.02925 0.06892 0.00078 -0.05993 0.14281 19 2PY 0.01431 -0.11305 -0.00629 -0.00800 0.01607 20 2PZ -0.04409 0.04565 -0.00852 -0.01400 0.14966 21 3S 0.43571 -2.75688 0.11616 1.10249 -1.61180 22 3PX 0.19255 0.53694 0.00402 0.18837 -0.05143 23 3PY 0.15527 1.83000 -0.18123 -0.50596 0.87359 24 3PZ -0.23972 -0.43126 -0.01542 -0.01532 -0.25133 25 4XX -0.18972 -0.06190 -0.12245 -0.13301 0.09637 26 4YY 0.33483 0.21204 -0.07651 0.03816 -0.09333 27 4ZZ -0.12007 -0.24645 0.19495 0.14486 -0.08880 28 4XY -0.27610 -0.29410 0.03558 -0.05682 0.13924 29 4XZ 0.10768 0.20846 -0.09801 -0.04901 0.20205 30 4YZ 0.11957 0.14904 0.08358 0.22503 0.12035 31 3 C 1S -0.00562 -0.02999 -0.00759 0.00576 -0.01777 32 2S -0.15907 -0.63344 -0.02585 0.14891 -0.21097 33 2PX -0.02941 -0.06890 0.00079 0.05997 -0.14278 34 2PY -0.01456 -0.11312 0.00623 -0.00793 0.01610 35 2PZ -0.04417 -0.04553 -0.00841 0.01401 -0.14964 36 3S 0.44029 2.75566 0.11749 -1.10259 1.61146 37 3PX 0.19175 -0.53726 0.00369 -0.18789 0.05183 38 3PY -0.15249 1.83008 0.18198 -0.50634 0.87286 39 3PZ -0.23920 0.43047 -0.01541 0.01553 0.25067 40 4XX -0.18983 0.06261 -0.12256 0.13222 -0.09733 41 4YY 0.33453 -0.21234 -0.07669 -0.03779 0.09359 42 4ZZ -0.11950 0.24599 0.19526 -0.14442 0.08946 43 4XY 0.27555 -0.29452 -0.03594 -0.05663 0.13910 44 4XZ 0.10717 -0.20832 -0.09787 0.04870 -0.20246 45 4YZ -0.11989 0.14972 -0.08344 0.22435 0.11972 46 4 C 1S -0.00899 0.04518 -0.00305 -0.00478 -0.00359 47 2S -0.01572 0.23777 -0.13654 -0.32502 -0.38902 48 2PX 0.04411 0.02985 -0.02808 -0.03937 -0.02850 49 2PY -0.02301 -0.00242 0.01279 -0.05406 -0.02489 50 2PZ -0.00956 0.12399 0.05870 0.04437 0.13812 51 3S 0.07603 -2.46522 0.15304 0.94967 0.09576 52 3PX -0.00308 0.42892 0.12913 0.40432 0.46744 53 3PY 0.03139 -0.59292 -0.02678 0.00678 0.10976 54 3PZ -0.13588 0.41358 -0.03939 -0.34831 0.10757 55 4XX 0.18283 -0.12518 -0.03185 0.22156 0.14585 56 4YY -0.02478 -0.09676 -0.04742 -0.13111 -0.09699 57 4ZZ -0.18495 0.22765 0.11091 -0.00506 0.02686 58 4XY -0.12630 -0.41808 -0.00521 0.10440 -0.03550 59 4XZ 0.45738 -0.18586 -0.21445 0.01820 -0.21790 60 4YZ 0.10132 0.11239 -0.04526 0.03149 0.12385 61 5 H 1S -0.26152 -0.06677 0.05942 0.20430 0.07092 62 2S 0.12491 0.01794 -0.17045 0.13619 0.21273 63 6 H 1S 0.26810 -0.19112 -0.11762 0.03175 0.08328 64 2S -0.02714 -0.06619 0.08282 -0.08566 -0.11626 65 7 H 1S -0.26117 0.06748 0.05963 -0.20455 -0.07113 66 2S 0.12503 -0.01824 -0.17051 -0.13610 -0.21257 67 8 H 1S 0.26833 0.19051 -0.11753 -0.03167 -0.08318 68 2S -0.02693 0.06609 0.08271 0.08583 0.11639 69 9 C 1S 0.00916 -0.00589 0.01450 -0.00446 -0.03591 70 2S 0.06248 -0.06759 0.41324 -0.33446 -0.81732 71 2PX 0.03251 0.02022 0.01628 -0.05104 -0.11559 72 2PY 0.01089 0.02203 -0.15943 -0.00266 -0.05863 73 2PZ 0.00225 0.04070 0.03557 -0.10925 -0.22800 74 3S -0.24797 0.58274 -0.43011 0.89345 3.33651 75 3PX -0.02492 -0.12279 -0.08160 0.33071 0.96812 76 3PY -0.10541 -0.24409 0.23470 -0.65955 -1.54080 77 3PZ -0.16601 0.03505 -0.40342 0.38246 1.83975 78 4XX 0.08582 0.02563 0.32995 0.17240 0.14926 79 4YY 0.02629 -0.01460 -0.20871 -0.01940 0.02537 80 4ZZ -0.10170 0.01331 -0.14987 -0.10868 -0.07794 81 4XY 0.03443 0.03345 0.04768 0.01947 -0.00139 82 4XZ 0.00394 -0.14636 -0.16213 0.20614 0.20420 83 4YZ -0.08977 -0.07221 -0.14672 -0.02098 0.06629 84 10 H 1S -0.00914 -0.01745 -0.00128 0.06440 0.22740 85 2S -0.01758 -0.05157 -0.15388 0.23274 0.60846 86 11 C 1S 0.00915 0.00587 0.01446 0.00447 0.03591 87 2S 0.06232 0.06739 0.41213 0.33474 0.81752 88 2PX 0.03243 -0.02028 0.01612 0.05109 0.11567 89 2PY -0.01080 0.02198 0.15953 -0.00252 -0.05847 90 2PZ 0.00209 -0.04070 0.03519 0.10932 0.22810 91 3S -0.24752 -0.58220 -0.42617 -0.89375 -3.33643 92 3PX -0.02416 0.12276 -0.08046 -0.33051 -0.96771 93 3PY 0.10581 -0.24425 -0.23296 -0.65980 -1.54187 94 3PZ -0.16530 -0.03462 -0.40126 -0.38241 -1.83920 95 4XX 0.08577 -0.02594 0.33023 -0.17231 -0.14919 96 4YY 0.02639 0.01457 -0.20859 0.01927 -0.02543 97 4ZZ -0.10178 -0.01294 -0.15014 0.10869 0.07791 98 4XY -0.03426 0.03359 -0.04759 0.01929 -0.00148 99 4XZ 0.00445 0.14631 -0.16180 -0.20607 -0.20408 100 4YZ 0.08934 -0.07241 0.14666 -0.02095 0.06624 101 12 H 1S -0.00892 0.01743 -0.00104 -0.06437 -0.22738 102 2S -0.01716 0.05157 -0.15310 -0.23285 -0.60861 103 13 H 1S -0.24471 0.21682 0.06737 -0.00596 -0.01332 104 2S -0.10001 0.41341 0.06039 -0.08649 0.18089 105 14 H 1S -0.24496 -0.21657 0.06731 0.00591 0.01319 106 2S -0.10069 -0.41335 0.06021 0.08628 -0.18130 107 15 C 1S 0.00536 0.02239 0.00026 -0.01256 0.02773 108 2S 0.29629 0.28948 -0.03809 -0.16925 0.54330 109 2PX 0.06231 -0.02094 -0.01866 0.03341 0.11258 110 2PY 0.06907 -0.02392 -0.03762 0.04641 -0.05135 111 2PZ 0.07944 0.02838 0.01438 -0.04454 0.11657 112 3S -0.32580 -3.02133 -0.05407 1.28500 -2.45270 113 3PX -0.23343 -0.87984 -0.07274 0.80516 -1.07247 114 3PY -0.03646 -1.01186 0.01005 0.62207 -0.85978 115 3PZ -0.03824 -1.37654 -0.03890 0.43725 -0.91850 116 4XX -0.14060 0.20827 -0.13586 0.32712 -0.16355 117 4YY -0.15678 -0.06698 0.10480 0.06433 0.03703 118 4ZZ 0.28953 -0.20365 0.00994 -0.33997 0.13011 119 4XY 0.02773 -0.02006 0.03270 0.34217 -0.02242 120 4XZ -0.10421 -0.02004 -0.02592 0.00192 -0.17956 121 4YZ -0.08109 0.06082 -0.05732 -0.30641 0.22930 122 16 H 1S 0.03550 -0.08611 0.01515 0.16530 -0.11673 123 2S -0.05469 -0.44758 -0.03312 0.25687 -0.33562 124 17 C 1S 0.00531 -0.02240 0.00026 0.01253 -0.02775 125 2S 0.29602 -0.28967 -0.03789 0.16893 -0.54366 126 2PX 0.06243 0.02092 -0.01852 -0.03350 -0.11266 127 2PY -0.06918 -0.02396 0.03761 0.04669 -0.05116 128 2PZ 0.07947 -0.02848 0.01441 0.04460 -0.11643 129 3S -0.32092 3.02202 -0.05350 -1.28438 2.45359 130 3PX -0.23182 0.88032 -0.07251 -0.80516 1.07264 131 3PY 0.03478 -1.01068 -0.01025 0.62156 -0.85929 132 3PZ -0.03613 1.37727 -0.03860 -0.43732 0.91955 133 4XX -0.14077 -0.20765 -0.13587 -0.32809 0.16261 134 4YY -0.15642 0.06698 0.10497 -0.06420 -0.03632 135 4ZZ 0.28942 0.20307 0.00984 0.34069 -0.13000 136 4XY -0.02797 -0.01998 -0.03305 0.34201 -0.02247 137 4XZ -0.10426 0.02027 -0.02603 -0.00202 0.17968 138 4YZ 0.08174 0.06065 0.05747 -0.30578 0.22957 139 18 H 1S 0.03579 0.08594 0.01525 -0.16533 0.11673 140 2S -0.05397 0.44766 -0.03302 -0.25681 0.33568 141 19 O 1S -0.00068 0.00381 0.01181 -0.01391 -0.02466 142 2S -0.02161 -0.11114 -0.11469 0.16108 -0.08566 143 2PX -0.01398 0.03724 0.00236 -0.11137 -0.07175 144 2PY -0.00738 -0.03272 -0.05191 0.05850 0.06699 145 2PZ 0.00976 0.02406 -0.05030 -0.03629 -0.09270 146 3S 0.11240 0.14880 0.07763 0.09087 1.26668 147 3PX -0.04667 -0.03950 -0.20887 0.15592 -0.32735 148 3PY -0.01694 0.08065 -0.02039 0.01669 0.15829 149 3PZ -0.04925 -0.03906 0.01842 -0.01336 0.02212 150 4XX 0.15555 0.05790 0.44496 -0.03013 -0.07595 151 4YY -0.03042 -0.00518 -0.04905 0.04217 -0.07292 152 4ZZ -0.13749 -0.06459 -0.35888 -0.02532 0.06399 153 4XY 0.02992 0.06703 0.10021 0.11025 -0.04056 154 4XZ -0.03531 0.02323 -0.13953 -0.11940 -0.32518 155 4YZ 0.01257 -0.07518 -0.01339 -0.13099 0.08753 156 20 O 1S -0.00070 -0.00382 0.01178 0.01392 0.02468 157 2S -0.02142 0.11123 -0.11460 -0.16110 0.08572 158 2PX -0.01411 -0.03726 0.00218 0.11139 0.07179 159 2PY 0.00728 -0.03274 0.05177 0.05856 0.06705 160 2PZ 0.00961 -0.02405 -0.05043 0.03626 0.09266 161 3S 0.11276 -0.14909 0.07886 -0.09095 -1.26708 162 3PX -0.04679 0.03973 -0.20908 -0.15609 0.32722 163 3PY 0.01691 0.08061 0.02024 0.01675 0.15851 164 3PZ -0.04901 0.03898 0.01838 0.01342 -0.02200 165 4XX 0.15535 -0.05840 0.44493 0.03018 0.07601 166 4YY -0.03047 0.00534 -0.04918 -0.04229 0.07284 167 4ZZ -0.13726 0.06492 -0.35881 0.02547 -0.06386 168 4XY -0.02949 0.06700 -0.10012 0.11035 -0.04040 169 4XZ -0.03548 -0.02308 -0.13985 0.11926 0.32500 170 4YZ -0.01299 -0.07511 0.01322 -0.13094 0.08753 171 21 C 1S -0.00306 0.00000 -0.01733 -0.00001 -0.00001 172 2S -0.02630 -0.00011 -0.22524 0.00010 0.00011 173 2PX -0.01467 0.00007 -0.00264 -0.00006 -0.00006 174 2PY 0.00002 0.02986 0.00003 -0.02847 0.00331 175 2PZ -0.00714 0.00003 -0.00541 -0.00004 -0.00006 176 3S 0.14802 -0.00002 0.59233 0.00007 0.00008 177 3PX -0.09919 -0.00016 -0.38702 0.00010 0.00013 178 3PY -0.00005 -0.00451 -0.00013 0.05832 0.00054 179 3PZ 0.03680 0.00006 -0.23911 -0.00017 -0.00015 180 4XX 0.05820 -0.00016 0.22068 0.00002 0.00009 181 4YY 0.02476 0.00000 0.17281 0.00001 -0.00002 182 4ZZ -0.08566 0.00019 -0.39346 -0.00006 -0.00010 183 4XY 0.00035 0.12324 0.00010 0.11968 -0.18091 184 4XZ 0.07827 -0.00011 0.33394 0.00014 0.00011 185 4YZ -0.00028 -0.11213 -0.00006 -0.20521 0.11554 186 22 H 1S 0.00472 0.00006 -0.01856 -0.00004 -0.00005 187 2S 0.02711 0.00007 0.07720 -0.00007 -0.00007 188 23 H 1S 0.04241 -0.00015 0.21637 0.00013 0.00011 189 2S -0.10814 0.00009 -0.07889 0.00001 0.00001 156 157 158 159 160 V V V V V Eigenvalues -- 2.31856 2.37115 2.40152 2.43434 2.44809 1 1 C 1S 0.00909 0.03634 0.01018 -0.08731 0.01624 2 2S -0.14182 0.30655 0.04524 -0.54296 0.09209 3 2PX 0.00448 0.07037 -0.01126 0.00262 0.01850 4 2PY 0.05585 0.08808 0.06824 -0.06174 -0.01357 5 2PZ 0.02252 -0.08777 -0.01363 -0.13760 0.05355 6 3S -0.08429 -0.74506 -0.00253 4.01453 -0.49882 7 3PX -0.06822 -0.12549 0.19937 -0.77254 0.05866 8 3PY -0.01915 0.46701 -0.08530 -0.99705 -0.07814 9 3PZ 0.13292 0.51233 0.12037 -1.13557 0.18626 10 4XX 0.00163 0.41702 0.31049 -0.37365 0.08980 11 4YY 0.18380 -0.17478 -0.12053 0.21774 0.05270 12 4ZZ -0.13444 -0.23376 -0.15818 0.14962 -0.13874 13 4XY -0.13959 0.32208 0.11036 0.11676 0.03269 14 4XZ 0.02871 0.05768 -0.08469 -0.01616 -0.14710 15 4YZ -0.06186 -0.28806 0.41447 0.14873 0.03445 16 2 C 1S -0.01284 0.00979 -0.01345 0.05972 -0.02220 17 2S -0.11737 0.49851 0.39351 1.20379 -0.07015 18 2PX -0.04361 0.06011 0.08589 -0.02547 0.00552 19 2PY 0.03149 -0.14170 -0.11419 -0.20225 -0.03052 20 2PZ -0.01811 0.05728 0.20369 -0.13378 0.04876 21 3S 0.57150 -0.59627 -0.55195 -3.64805 0.75108 22 3PX -0.12469 -0.09687 -0.11138 -0.00970 -0.11037 23 3PY -0.33367 0.76939 0.42852 1.91335 -0.19267 24 3PZ 0.10543 0.00641 0.15109 -0.47600 0.09134 25 4XX 0.39083 -0.17600 0.12071 -0.05100 -0.25215 26 4YY -0.00112 0.20276 -0.14004 -0.05751 0.21235 27 4ZZ -0.38157 -0.08513 -0.12877 -0.08249 0.04054 28 4XY 0.03406 -0.06821 0.11122 0.02352 0.08622 29 4XZ 0.19142 0.00705 0.08917 -0.23937 0.05727 30 4YZ -0.31864 -0.21548 -0.07671 0.14076 -0.09967 31 3 C 1S -0.01282 -0.00981 0.01346 -0.05955 -0.02234 32 2S -0.11676 -0.49844 -0.39330 -1.20331 -0.07336 33 2PX -0.04374 -0.06014 -0.08593 0.02545 0.00561 34 2PY -0.03134 -0.14167 -0.11429 -0.20238 0.03003 35 2PZ -0.01835 -0.05720 -0.20367 0.13357 0.04905 36 3S 0.57023 0.59670 0.55151 3.64280 0.76071 37 3PX -0.12455 0.09680 0.11114 0.01015 -0.11042 38 3PY 0.33271 0.76935 0.42837 1.91219 0.19770 39 3PZ 0.10540 -0.00677 -0.15140 0.47436 0.09240 40 4XX 0.39070 0.17617 -0.12084 0.05247 -0.25203 41 4YY -0.00031 -0.20302 0.13982 0.05639 0.21262 42 4ZZ -0.38223 0.08518 0.12909 0.08223 0.04075 43 4XY -0.03341 -0.06832 0.11099 0.02431 -0.08608 44 4XZ 0.19105 -0.00681 -0.08933 0.23889 0.05791 45 4YZ 0.31902 -0.21503 -0.07683 0.14015 0.09985 46 4 C 1S 0.00907 -0.03632 -0.01018 0.08721 0.01647 47 2S -0.14307 -0.30647 -0.04534 0.54240 0.09376 48 2PX 0.00439 -0.07041 0.01122 -0.00272 0.01854 49 2PY -0.05598 0.08814 0.06825 -0.06176 0.01350 50 2PZ 0.02273 0.08776 0.01360 0.13735 0.05386 51 3S -0.08112 0.74473 0.00276 -4.01169 -0.50983 52 3PX -0.06699 0.12508 -0.19933 0.77281 0.06070 53 3PY 0.01957 0.46680 -0.08543 -0.99647 0.07554 54 3PZ 0.13247 -0.51238 -0.12044 1.13443 0.18912 55 4XX 0.00240 -0.41728 -0.31065 0.37298 0.09068 56 4YY 0.18360 0.17480 0.12097 -0.21789 0.05220 57 4ZZ -0.13472 0.23402 0.15793 -0.14883 -0.13919 58 4XY 0.13991 0.32198 0.11021 0.11710 -0.03276 59 4XZ 0.02844 -0.05781 0.08450 0.01698 -0.14676 60 4YZ 0.06206 -0.28811 0.41447 0.14908 -0.03405 61 5 H 1S 0.09835 -0.23940 -0.21521 -0.05898 -0.02828 62 2S -0.04130 0.08087 0.02158 0.20907 0.13078 63 6 H 1S -0.00825 0.12691 -0.10420 -0.23173 -0.01698 64 2S -0.08657 -0.28064 0.06006 -0.08815 0.01983 65 7 H 1S 0.09779 0.23967 0.21524 0.05899 -0.02829 66 2S -0.04196 -0.08085 -0.02162 -0.20937 0.13050 67 8 H 1S -0.00848 -0.12709 0.10418 0.23204 -0.01600 68 2S -0.08638 0.28060 -0.06002 0.08820 0.01994 69 9 C 1S 0.00621 -0.02960 -0.01475 -0.03474 0.00272 70 2S 0.11021 -0.67380 -0.06281 -0.35697 -0.06215 71 2PX -0.00164 -0.02412 0.06267 -0.00335 -0.01794 72 2PY -0.04715 -0.04973 -0.03669 -0.07568 -0.00743 73 2PZ -0.00449 -0.14777 0.03062 -0.01431 -0.01527 74 3S -0.18457 2.73154 0.64383 1.86792 -0.01910 75 3PX -0.07499 0.45806 -0.12503 -0.26822 -0.16615 76 3PY 0.06466 -1.25494 -0.13845 -0.59154 0.04358 77 3PZ -0.14774 1.20091 0.05222 0.40824 0.02871 78 4XX 0.09670 0.22686 0.02324 -0.08737 -0.28041 79 4YY -0.05350 0.02304 0.04599 0.07912 0.03318 80 4ZZ -0.04830 -0.14130 -0.06398 0.03178 0.26980 81 4XY 0.01204 -0.07972 -0.09020 -0.17186 -0.04729 82 4XZ -0.06993 0.02411 -0.06037 -0.10253 0.01933 83 4YZ -0.05571 0.06463 0.06178 0.15484 -0.00540 84 10 H 1S -0.01144 0.15658 -0.01286 -0.00703 -0.11074 85 2S -0.03547 0.40316 -0.02579 0.00590 0.03427 86 11 C 1S 0.00625 0.02960 0.01474 0.03473 0.00282 87 2S 0.11166 0.67403 0.06275 0.35731 -0.06144 88 2PX -0.00138 0.02417 -0.06265 0.00329 -0.01800 89 2PY 0.04710 -0.04955 -0.03671 -0.07562 0.00718 90 2PZ -0.00400 0.14785 -0.03060 0.01443 -0.01532 91 3S -0.18931 -2.73143 -0.64359 -1.86779 -0.02369 92 3PX -0.07692 -0.45787 0.12508 0.26860 -0.16526 93 3PY -0.06738 -1.25587 -0.13854 -0.59183 -0.04487 94 3PZ -0.15068 -1.20056 -0.05213 -0.40817 0.02806 95 4XX 0.09629 -0.22676 -0.02309 0.08795 -0.28003 96 4YY -0.05343 -0.02320 -0.04600 -0.07925 0.03291 97 4ZZ -0.04813 0.14134 0.06385 -0.03237 0.26968 98 4XY -0.01199 -0.07973 -0.09014 -0.17178 0.04667 99 4XZ -0.07061 -0.02404 0.06038 0.10248 0.01964 100 4YZ 0.05581 0.06468 0.06179 0.15486 0.00594 101 12 H 1S -0.01187 -0.15663 0.01289 0.00723 -0.11062 102 2S -0.03668 -0.40333 0.02576 -0.00610 0.03442 103 13 H 1S -0.03016 0.21465 -0.02766 0.01743 -0.15641 104 2S 0.11507 0.17114 0.11872 0.36909 0.05517 105 14 H 1S -0.02981 -0.21472 0.02777 -0.01641 -0.15647 106 2S 0.11525 -0.17120 -0.11870 -0.36955 0.05422 107 15 C 1S 0.01659 0.00557 0.00278 -0.03287 0.01158 108 2S 0.20408 0.04817 0.02187 -0.20633 0.07405 109 2PX 0.04290 -0.07429 0.03289 -0.12598 0.00390 110 2PY 0.14726 0.04619 -0.07465 0.16094 -0.02569 111 2PZ -0.05274 -0.04219 0.00970 -0.08325 0.00880 112 3S -0.48681 -1.15293 -0.53283 -0.60384 -0.43608 113 3PX -0.10930 -0.29288 -0.32151 -0.39572 -0.15718 114 3PY -0.08623 -0.70943 -0.16965 0.16541 0.10280 115 3PZ -0.24522 -0.28051 -0.36025 -0.42423 -0.11095 116 4XX 0.43975 -0.02157 -0.22380 -0.14414 -0.08036 117 4YY -0.22109 -0.03281 -0.03913 0.25313 0.08867 118 4ZZ -0.16266 -0.01987 0.27738 -0.13169 -0.01226 119 4XY -0.06860 -0.17697 0.44816 -0.15899 -0.02580 120 4XZ -0.12307 0.08347 0.11292 0.29294 -0.14926 121 4YZ 0.15346 -0.04237 -0.19915 0.12975 -0.07029 122 16 H 1S 0.02365 -0.00514 -0.18325 -0.13602 0.11066 123 2S -0.04900 -0.19327 -0.09149 -0.02021 -0.03325 124 17 C 1S 0.01657 -0.00556 -0.00278 0.03280 0.01167 125 2S 0.20351 -0.04817 -0.02191 0.20618 0.07458 126 2PX 0.04253 0.07427 -0.03293 0.12600 0.00420 127 2PY -0.14737 0.04616 -0.07464 0.16082 0.02614 128 2PZ -0.05283 0.04209 -0.00967 0.08317 0.00897 129 3S -0.48705 1.15280 0.53289 0.60661 -0.43476 130 3PX -0.10932 0.29293 0.32150 0.39657 -0.15601 131 3PY 0.08649 -0.70925 -0.16941 0.16658 -0.10225 132 3PZ -0.24531 0.28094 0.36034 0.42476 -0.10968 133 4XX 0.43969 0.02179 0.22363 0.14459 -0.07979 134 4YY -0.22148 0.03266 0.03904 -0.25363 0.08801 135 4ZZ -0.16241 0.01981 -0.27716 0.13172 -0.01210 136 4XY 0.06940 -0.17703 0.44801 -0.15932 0.02534 137 4XZ -0.12266 -0.08346 -0.11318 -0.29179 -0.15012 138 4YZ -0.15357 -0.04252 -0.19944 0.12958 0.07051 139 18 H 1S 0.02358 0.00515 0.18319 0.13524 0.11109 140 2S -0.04918 0.19329 0.09149 0.02036 -0.03318 141 19 O 1S -0.00069 -0.01627 -0.00067 0.01018 -0.01356 142 2S -0.09047 -0.07091 -0.09539 -0.11020 -0.05428 143 2PX -0.00621 -0.05270 0.02079 0.05454 -0.04939 144 2PY -0.02221 0.02571 -0.02712 -0.03274 -0.00420 145 2PZ -0.01252 -0.02571 0.02204 -0.01994 0.03762 146 3S 0.18001 0.84451 0.19579 0.22044 0.34065 147 3PX -0.06600 -0.13222 -0.06449 -0.21252 0.13712 148 3PY 0.04569 0.16198 0.07934 0.05626 0.15576 149 3PZ -0.04357 -0.05401 -0.06380 0.05599 -0.23224 150 4XX 0.15017 -0.03302 0.03749 0.22051 -0.18442 151 4YY 0.01112 -0.01457 0.00468 -0.03525 0.04271 152 4ZZ -0.17873 -0.02766 -0.06716 -0.15288 0.07260 153 4XY 0.08740 0.09222 0.03302 0.02654 0.24392 154 4XZ -0.02579 -0.17208 0.04473 -0.16069 0.10048 155 4YZ -0.04774 -0.10958 -0.07838 -0.03224 -0.35382 156 20 O 1S -0.00064 0.01629 0.00067 -0.01016 -0.01359 157 2S -0.09070 0.07084 0.09541 0.11035 -0.05395 158 2PX -0.00593 0.05273 -0.02077 -0.05447 -0.04957 159 2PY 0.02240 0.02577 -0.02713 -0.03274 0.00409 160 2PZ -0.01235 0.02564 -0.02205 0.01990 0.03760 161 3S 0.17837 -0.84464 -0.19587 -0.22110 0.34020 162 3PX -0.06585 0.13208 0.06445 0.21230 0.13774 163 3PY -0.04556 0.16202 0.07937 0.05651 -0.15565 164 3PZ -0.04361 0.05408 0.06393 -0.05567 -0.23220 165 4XX 0.15040 0.03304 -0.03750 -0.22021 -0.18501 166 4YY 0.01112 0.01450 -0.00472 0.03520 0.04287 167 4ZZ -0.17884 0.02779 0.06720 0.15271 0.07296 168 4XY -0.08730 0.09220 0.03312 0.02691 -0.24390 169 4XZ -0.02515 0.17192 -0.04474 0.16057 0.10072 170 4YZ 0.04768 -0.10940 -0.07853 -0.03272 0.35372 171 21 C 1S -0.00229 -0.00001 0.00000 -0.00001 0.00407 172 2S -0.17433 0.00002 0.00004 -0.00002 -0.01234 173 2PX 0.05153 -0.00002 -0.00002 -0.00002 0.03036 174 2PY -0.00001 0.00368 0.01964 -0.01623 -0.00003 175 2PZ 0.02231 -0.00004 0.00000 0.00001 -0.00117 176 3S 0.19968 0.00008 -0.00008 0.00020 -0.14573 177 3PX -0.24723 0.00000 0.00009 -0.00009 0.04759 178 3PY 0.00001 0.03443 -0.01721 -0.10845 -0.00011 179 3PZ 0.02393 -0.00014 -0.00006 -0.00019 0.23902 180 4XX 0.14736 0.00015 -0.00015 -0.00054 0.64429 181 4YY 0.08180 0.00004 -0.00002 0.00000 0.01971 182 4ZZ -0.19882 -0.00020 0.00016 0.00051 -0.64539 183 4XY -0.00006 0.06844 0.09080 0.15303 0.00036 184 4XZ 0.06416 0.00010 0.00000 0.00007 -0.10435 185 4YZ -0.00009 -0.12401 -0.08204 -0.03673 -0.00023 186 22 H 1S -0.02661 -0.00010 0.00006 0.00027 -0.34706 187 2S 0.11130 0.00002 -0.00007 -0.00012 0.17198 188 23 H 1S 0.07227 0.00017 -0.00004 -0.00027 0.33228 189 2S -0.08989 -0.00001 0.00008 0.00025 -0.28891 161 162 163 164 165 V V V V V Eigenvalues -- 2.45144 2.48407 2.52224 2.54537 2.59889 1 1 C 1S 0.02630 0.01999 -0.05255 0.00480 0.00359 2 2S 0.16666 0.23789 -0.42381 0.09503 -0.24024 3 2PX 0.05135 0.01960 -0.03155 0.04956 -0.03300 4 2PY -0.04570 0.03118 -0.05657 0.04502 0.03166 5 2PZ 0.06979 -0.02879 0.01273 -0.09533 0.10850 6 3S -0.78122 -0.74818 2.12621 0.32493 0.06639 7 3PX 0.02731 -0.09957 0.48399 -0.90815 0.19612 8 3PY -0.07081 0.27928 -0.64340 -0.11214 -0.08467 9 3PZ 0.54302 0.24637 -0.90303 0.32839 -0.21598 10 4XX 0.16162 0.09312 -0.01397 -0.04834 0.08425 11 4YY 0.09024 -0.09092 0.18761 -0.10942 0.01261 12 4ZZ -0.25573 -0.03804 -0.15173 0.14357 -0.00200 13 4XY -0.03648 0.02008 0.32920 -0.16409 0.06076 14 4XZ -0.31623 -0.09029 0.41001 -0.42655 0.02354 15 4YZ 0.10870 -0.03785 0.06747 0.10378 0.03725 16 2 C 1S -0.05663 0.01407 0.02280 0.01259 -0.00751 17 2S -0.15050 0.27663 0.29605 0.67669 -0.01994 18 2PX -0.01069 0.03313 -0.00377 -0.00825 -0.03722 19 2PY -0.07956 -0.03905 -0.06415 -0.15935 -0.00594 20 2PZ 0.07189 0.04807 -0.08615 0.03363 -0.02219 21 3S 1.68082 -0.51828 -0.92617 -1.33171 0.15570 22 3PX -0.09743 -0.08481 -0.32172 0.36660 -0.06609 23 3PY -0.42542 0.12689 0.48762 0.98480 -0.15568 24 3PZ 0.16880 0.24186 -0.24994 0.14842 -0.07518 25 4XX -0.37511 -0.05321 0.01650 -0.11731 0.03200 26 4YY 0.36560 0.02806 -0.03785 0.00350 -0.18661 27 4ZZ -0.02306 -0.01884 0.00718 -0.07035 0.15721 28 4XY 0.17728 -0.01731 -0.06987 0.04215 -0.02847 29 4XZ 0.17461 0.02679 -0.10188 -0.03898 0.09876 30 4YZ -0.21328 -0.08789 0.12825 -0.10913 0.05446 31 3 C 1S -0.05676 -0.01405 -0.02278 -0.01263 -0.00747 32 2S -0.15289 -0.27658 -0.29593 -0.67689 -0.01985 33 2PX -0.01060 -0.03316 0.00380 0.00816 -0.03732 34 2PY 0.07923 -0.03907 -0.06414 -0.15927 0.00586 35 2PZ 0.07218 -0.04807 0.08620 -0.03357 -0.02244 36 3S 1.68835 0.51778 0.92544 1.33324 0.15441 37 3PX -0.09731 0.08486 0.32144 -0.36655 -0.06680 38 3PY 0.42933 0.12643 0.48787 0.98487 0.15526 39 3PZ 0.16972 -0.24199 0.24930 -0.14871 -0.07609 40 4XX -0.37495 0.05331 -0.01639 0.11718 0.03221 41 4YY 0.36588 -0.02824 0.03793 -0.00354 -0.18668 42 4ZZ -0.02312 0.01894 -0.00738 0.07053 0.15712 43 4XY -0.17730 -0.01730 -0.06975 0.04209 0.02857 44 4XZ 0.17522 -0.02677 0.10176 0.03922 0.09861 45 4YZ 0.21341 -0.08795 0.12819 -0.10903 -0.05449 46 4 C 1S 0.02650 -0.02000 0.05253 -0.00478 0.00350 47 2S 0.16798 -0.23785 0.42361 -0.09478 -0.24127 48 2PX 0.05135 -0.01962 0.03152 -0.04949 -0.03310 49 2PY 0.04562 0.03120 -0.05660 0.04514 -0.03158 50 2PZ 0.06999 0.02873 -0.01271 0.09535 0.10859 51 3S -0.79013 0.74839 -2.12557 -0.32579 0.07041 52 3PX 0.02884 0.09937 -0.48350 0.90797 0.19695 53 3PY 0.06889 0.27916 -0.64321 -0.11189 0.08557 54 3PZ 0.54587 -0.24665 0.90311 -0.32797 -0.21810 55 4XX 0.16220 -0.09313 0.01350 0.04872 0.08422 56 4YY 0.08968 0.09083 -0.18734 0.10940 0.01272 57 4ZZ -0.25575 0.03811 0.15195 -0.14397 -0.00193 58 4XY 0.03668 0.02006 0.32905 -0.16378 -0.06096 59 4XZ -0.31656 0.09042 -0.41014 0.42644 0.02421 60 4YZ -0.10879 -0.03783 0.06752 0.10374 -0.03717 61 5 H 1S 0.07916 0.01598 -0.46449 0.31671 -0.11670 62 2S -0.05441 0.09429 0.07204 0.10227 0.06652 63 6 H 1S -0.13335 -0.02077 0.28852 -0.42936 0.03822 64 2S -0.06037 -0.07876 0.13399 -0.20608 0.15154 65 7 H 1S 0.07949 -0.01597 0.46444 -0.31657 -0.11734 66 2S -0.05497 -0.09429 -0.07207 -0.10226 0.06661 67 8 H 1S -0.13305 0.02079 -0.28852 0.42929 0.03861 68 2S -0.06032 0.07875 -0.13391 0.20597 0.15195 69 9 C 1S 0.00837 0.01127 0.00395 -0.01698 0.03377 70 2S -0.12573 -0.50984 0.11087 -0.54540 0.01578 71 2PX 0.03149 -0.09573 0.00958 -0.06922 -0.22965 72 2PY 0.02409 0.16252 0.01935 0.01112 -0.15512 73 2PZ -0.03394 -0.09468 0.07560 -0.10291 -0.09663 74 3S -0.04717 0.01707 -0.83542 1.62191 -0.72295 75 3PX 0.02355 -0.66284 -0.75515 -0.05506 -0.40305 76 3PY -0.08005 0.40238 0.73928 -0.67671 0.21178 77 3PZ 0.01327 0.27140 -0.74665 0.52648 -0.53789 78 4XX 0.10286 -0.29384 0.01481 0.30045 -0.09007 79 4YY 0.04528 -0.23439 -0.00364 -0.03097 0.09000 80 4ZZ -0.07613 0.62810 -0.04078 -0.17385 0.03618 81 4XY 0.03103 0.29746 0.31643 0.32432 0.04141 82 4XZ -0.03658 0.02315 -0.13639 -0.14552 -0.39521 83 4YZ 0.02706 -0.11500 -0.23716 -0.26322 -0.00603 84 10 H 1S 0.05361 -0.23435 -0.20479 0.01242 0.01957 85 2S 0.02901 -0.00317 -0.36672 0.13944 -0.19903 86 11 C 1S 0.00843 -0.01128 -0.00393 0.01696 0.03372 87 2S -0.12506 0.51001 -0.11116 0.54575 0.01634 88 2PX 0.03151 0.09573 -0.00978 0.06947 -0.22952 89 2PY -0.02423 0.16264 0.01935 0.01113 0.15533 90 2PZ -0.03394 0.09466 -0.07574 0.10306 -0.09643 91 3S -0.05032 -0.01680 0.83515 -1.62157 -0.72261 92 3PX 0.02450 0.66279 0.75462 0.05547 -0.40364 93 3PY 0.07932 0.40216 0.73967 -0.67705 -0.21227 94 3PZ 0.01284 -0.27158 0.74626 -0.52620 -0.53865 95 4XX 0.10328 0.29372 -0.01524 -0.30038 -0.09055 96 4YY 0.04508 0.23431 0.00380 0.03079 0.09058 97 4ZZ -0.07638 -0.62797 0.04115 0.17387 0.03596 98 4XY -0.03127 0.29753 0.31645 0.32426 -0.04155 99 4XZ -0.03641 -0.02317 0.13601 0.14581 -0.39514 100 4YZ -0.02687 -0.11534 -0.23713 -0.26315 0.00608 101 12 H 1S 0.05380 0.23422 0.20472 -0.01248 0.01925 102 2S 0.02919 0.00314 0.36676 -0.13948 -0.19941 103 13 H 1S -0.32022 -0.03200 -0.05153 0.09854 0.11052 104 2S 0.12330 0.03038 0.11483 0.25486 0.02784 105 14 H 1S -0.32023 0.03205 0.05164 -0.09868 0.11043 106 2S 0.12257 -0.03053 -0.11475 -0.25494 0.02786 107 15 C 1S 0.02258 0.00318 -0.00734 -0.00398 0.00822 108 2S 0.09575 -0.06929 -0.30693 -0.10890 0.07351 109 2PX -0.01360 -0.02444 -0.06985 -0.07498 -0.03979 110 2PY -0.00926 0.00219 0.00292 0.03053 0.07345 111 2PZ -0.00590 -0.00904 -0.05346 -0.03736 -0.03020 112 3S -0.79944 -0.16759 0.41291 -0.71824 -0.26828 113 3PX -0.29675 -0.11866 0.28548 -0.31739 -0.12926 114 3PY 0.16628 0.05132 0.02289 0.10351 -0.01913 115 3PZ -0.25926 -0.17644 0.13647 -0.37580 -0.06736 116 4XX -0.06633 0.00703 0.09887 -0.04652 -0.02791 117 4YY 0.12621 -0.01330 -0.00125 0.04097 -0.06584 118 4ZZ -0.05646 0.02231 -0.01875 0.00886 0.08423 119 4XY -0.02840 0.08759 0.08459 -0.05400 0.08137 120 4XZ -0.31939 -0.02706 0.11481 0.08584 -0.00752 121 4YZ -0.07896 -0.10159 -0.01055 -0.01097 0.03909 122 16 H 1S 0.19010 0.00539 -0.05265 -0.03162 -0.03704 123 2S -0.08705 -0.06925 0.08889 -0.07048 -0.00650 124 17 C 1S 0.02266 -0.00318 0.00734 0.00400 0.00818 125 2S 0.09633 0.06920 0.30711 0.10899 0.07321 126 2PX -0.01332 0.02441 0.06991 0.07489 -0.03983 127 2PY 0.00960 0.00221 0.00297 0.03045 -0.07368 128 2PZ -0.00571 0.00902 0.05349 0.03731 -0.03019 129 3S -0.79880 0.16789 -0.41308 0.71786 -0.26659 130 3PX -0.29623 0.11877 -0.28557 0.31712 -0.12868 131 3PY -0.16604 0.05144 0.02279 0.10387 0.01867 132 3PZ -0.25848 0.17656 -0.13651 0.37545 -0.06697 133 4XX -0.06611 -0.00708 -0.09890 0.04651 -0.02803 134 4YY 0.12577 0.01319 0.00122 -0.04102 -0.06552 135 4ZZ -0.05624 -0.02216 0.01875 -0.00881 0.08411 136 4XY 0.02789 0.08757 0.08453 -0.05414 -0.08151 137 4XZ -0.32001 0.02709 -0.11480 -0.08599 -0.00729 138 4YZ 0.07902 -0.10166 -0.01055 -0.01102 -0.03893 139 18 H 1S 0.19036 -0.00546 0.05263 0.03161 -0.03710 140 2S -0.08708 0.06932 -0.08890 0.07035 -0.00629 141 19 O 1S 0.00143 0.00301 0.02141 -0.00516 -0.06146 142 2S -0.08093 0.21712 0.01866 0.11472 -0.92383 143 2PX 0.02068 0.00670 0.06423 -0.05069 -0.01500 144 2PY -0.01419 0.08674 -0.00865 0.02706 -0.08652 145 2PZ -0.02214 -0.05664 -0.02609 -0.01076 -0.02236 146 3S 0.11471 -0.43963 -0.63057 0.06463 3.05757 147 3PX -0.05130 -0.10917 -0.04508 0.01808 -0.25915 148 3PY 0.05113 -0.32745 -0.19708 -0.05771 1.28062 149 3PZ 0.09563 0.24645 0.10300 -0.03714 -0.01313 150 4XX 0.02518 0.38474 -0.11897 -0.26081 -0.22176 151 4YY 0.04343 -0.12825 -0.07754 -0.08051 0.37417 152 4ZZ -0.06041 -0.21919 0.31312 0.30773 -0.42554 153 4XY -0.11170 0.02717 -0.05741 0.04560 -0.09099 154 4XZ -0.00795 -0.23583 0.06029 -0.03284 0.31716 155 4YZ 0.20573 0.24634 0.16015 0.04160 0.09792 156 20 O 1S 0.00140 -0.00298 -0.02147 0.00523 -0.06143 157 2S -0.08079 -0.21691 -0.01918 -0.11417 -0.92408 158 2PX 0.02054 -0.00671 -0.06431 0.05072 -0.01487 159 2PY 0.01414 0.08676 -0.00860 0.02705 0.08661 160 2PZ -0.02209 0.05659 0.02613 0.01071 -0.02238 161 3S 0.11468 0.43876 0.63261 -0.06678 3.05724 162 3PX -0.05084 0.10930 0.04522 -0.01803 -0.25913 163 3PY -0.05116 -0.32723 -0.19805 -0.05688 -1.28069 164 3PZ 0.09544 -0.24627 -0.10325 0.03735 -0.01284 165 4XX 0.02452 -0.38466 0.11868 0.26104 -0.22167 166 4YY 0.04350 0.12827 0.07794 0.08041 0.37409 167 4ZZ -0.05991 0.21922 -0.31358 -0.30752 -0.42538 168 4XY 0.11173 0.02703 -0.05753 0.04568 0.09111 169 4XZ -0.00758 0.23560 -0.05988 0.03237 0.31731 170 4YZ -0.20572 0.24654 0.16017 0.04144 -0.09809 171 21 C 1S 0.01003 -0.00001 0.00003 -0.00003 0.07428 172 2S -0.17432 0.00005 -0.00026 0.00007 -0.43908 173 2PX 0.08377 -0.00005 0.00018 -0.00012 0.37895 174 2PY -0.00001 -0.08065 -0.00676 -0.02807 0.00016 175 2PZ 0.05890 -0.00005 0.00017 -0.00013 0.41722 176 3S -0.06256 0.00031 -0.00066 0.00087 -2.14710 177 3PX -0.11053 -0.00008 0.00013 -0.00030 0.79008 178 3PY -0.00015 -0.05015 -0.12137 -0.02709 0.00040 179 3PZ 0.03573 -0.00019 0.00039 -0.00029 0.57054 180 4XX -0.37000 0.00002 0.00027 -0.00012 0.10358 181 4YY 0.01282 0.00003 0.00006 0.00010 0.02705 182 4ZZ 0.41746 -0.00007 -0.00025 -0.00002 0.04164 183 4XY 0.00009 0.03660 -0.16060 -0.09181 -0.00013 184 4XZ -0.04239 0.00013 -0.00033 0.00024 -0.56709 185 4YZ 0.00005 0.00428 0.31421 0.17760 -0.00026 186 22 H 1S 0.22031 -0.00002 -0.00010 0.00006 -0.01720 187 2S -0.01312 -0.00002 0.00013 -0.00005 0.04489 188 23 H 1S -0.23352 0.00005 0.00007 -0.00005 0.09790 189 2S 0.09476 0.00004 -0.00010 0.00001 0.06379 166 167 168 169 170 V V V V V Eigenvalues -- 2.62742 2.64518 2.67569 2.69296 2.69442 1 1 C 1S 0.02344 -0.02591 -0.04800 0.00118 0.04187 2 2S 0.03966 0.03621 -0.01576 0.28988 -0.04249 3 2PX 0.04955 -0.01443 -0.02150 0.00939 0.06555 4 2PY -0.11843 -0.01557 -0.20957 0.01908 -0.08265 5 2PZ 0.11420 -0.11241 0.02081 -0.06882 0.18443 6 3S -0.48897 1.44587 0.82921 -0.89576 -0.80575 7 3PX -0.03140 -0.28927 0.31670 -0.25703 0.07136 8 3PY 0.04161 -0.42388 -0.69455 0.43157 -0.20037 9 3PZ 0.33117 -0.32334 0.11586 0.21898 0.46091 10 4XX 0.20411 -0.12019 -0.36893 -0.12634 0.22761 11 4YY -0.04509 0.07525 0.65242 -0.02216 0.13053 12 4ZZ -0.11235 -0.03893 -0.40756 0.03279 -0.29289 13 4XY -0.00302 0.01508 -0.08538 -0.16080 0.07769 14 4XZ 0.00051 -0.04243 -0.02760 0.13488 -0.16296 15 4YZ 0.20618 0.04400 -0.11854 -0.33016 0.25498 16 2 C 1S -0.05661 0.05185 -0.01610 0.00462 -0.00418 17 2S 0.00749 0.62628 -0.01423 -0.19454 -0.06806 18 2PX -0.18043 0.13253 -0.07428 -0.14082 0.18654 19 2PY -0.15222 -0.03951 -0.04993 0.03539 0.06820 20 2PZ -0.10570 0.11442 -0.06717 -0.11993 0.26169 21 3S 1.49187 -3.28247 0.56763 0.85158 -0.12921 22 3PX -0.29001 0.49621 -0.24037 -0.09299 0.61727 23 3PY -0.66631 1.76872 -0.22739 -0.50883 0.02161 24 3PZ -0.09906 0.14072 0.18682 -0.10079 0.86612 25 4XX 0.03642 0.08735 0.19015 0.30066 -0.21363 26 4YY -0.39024 -0.18180 0.02098 0.13678 -0.24626 27 4ZZ 0.29661 0.00322 -0.14522 -0.34043 0.39914 28 4XY 0.19824 -0.21195 0.07114 0.08713 -0.43651 29 4XZ 0.63487 -0.23515 0.05623 0.08748 -0.03723 30 4YZ 0.18523 -0.10321 -0.17801 -0.02841 -0.52096 31 3 C 1S -0.05664 -0.05182 0.01604 -0.00466 -0.00418 32 2S 0.00738 -0.62630 0.01414 0.19417 -0.06914 33 2PX -0.18057 -0.13244 0.07446 0.14182 0.18566 34 2PY 0.15219 -0.03966 -0.04985 0.03514 -0.06814 35 2PZ -0.10585 -0.11434 0.06755 0.12132 0.26093 36 3S 1.49369 3.28181 -0.56644 -0.85215 -0.12374 37 3PX -0.29023 -0.49616 0.24098 0.09662 0.61648 38 3PY 0.66702 1.76809 -0.22688 -0.50891 -0.01786 39 3PZ -0.09930 -0.14166 -0.18539 0.10595 0.86584 40 4XX 0.03677 -0.08729 -0.19054 -0.30178 -0.21169 41 4YY -0.39037 0.18185 -0.02182 -0.13843 -0.24477 42 4ZZ 0.29638 -0.00329 0.14628 0.34282 0.39637 43 4XY -0.19796 -0.21174 0.07158 0.08954 0.43591 44 4XZ 0.63520 0.23497 -0.05568 -0.08749 -0.03696 45 4YZ -0.18441 -0.10316 -0.17716 -0.02522 0.52185 46 4 C 1S 0.02345 0.02590 0.04809 -0.00094 0.04179 47 2S 0.04005 -0.03619 0.01576 -0.29026 -0.04087 48 2PX 0.04959 0.01443 0.02176 -0.00902 0.06560 49 2PY 0.11861 -0.01555 -0.20933 0.01956 0.08300 50 2PZ 0.11409 0.11236 -0.02032 0.06993 0.18398 51 3S -0.49022 -1.44574 -0.83094 0.89119 -0.80933 52 3PX -0.03171 0.28949 -0.31639 0.25736 0.07033 53 3PY -0.04166 -0.42356 -0.69447 0.43276 0.19929 54 3PZ 0.33207 0.32342 -0.11430 -0.21683 0.46228 55 4XX 0.20382 0.12008 0.36952 0.12777 0.22621 56 4YY -0.04499 -0.07517 -0.65239 0.02248 0.13115 57 4ZZ -0.11230 0.03894 0.40707 -0.03411 -0.29298 58 4XY 0.00322 0.01521 -0.08504 -0.16137 -0.07673 59 4XZ 0.00021 0.04236 0.02738 -0.13557 -0.16234 60 4YZ -0.20598 0.04417 -0.11849 -0.33167 -0.25317 61 5 H 1S -0.02386 -0.01136 0.07774 0.16903 -0.03589 62 2S 0.04292 0.05048 -0.15065 0.06236 -0.04627 63 6 H 1S -0.06351 -0.07371 0.10671 0.08909 -0.03609 64 2S -0.05803 -0.03255 0.01689 -0.15812 -0.03097 65 7 H 1S -0.02346 0.01141 -0.07779 -0.16934 -0.03474 66 2S 0.04284 -0.05052 0.15055 -0.06252 -0.04622 67 8 H 1S -0.06360 0.07374 -0.10685 -0.08924 -0.03549 68 2S -0.05829 0.03257 -0.01704 0.15807 -0.03193 69 9 C 1S -0.00065 -0.03922 0.02973 -0.03024 0.00192 70 2S -0.05814 -0.17732 0.08301 -0.10930 0.00297 71 2PX 0.10503 -0.08483 0.01838 -0.00639 -0.00620 72 2PY 0.02313 -0.24132 0.18960 -0.23531 0.00096 73 2PZ 0.02049 -0.06658 0.03224 -0.03754 -0.02226 74 3S 0.22493 1.67157 -1.23674 1.21618 -0.08032 75 3PX 0.08593 0.03274 -0.12157 -0.01691 -0.00550 76 3PY 0.04055 -0.89121 0.76084 -0.74893 -0.05084 77 3PZ 0.09777 0.46085 -0.27547 0.09551 0.01963 78 4XX 0.01250 -0.21781 0.22583 -0.23849 -0.00981 79 4YY -0.00167 0.43711 -0.37418 0.48178 0.00565 80 4ZZ 0.05112 -0.17943 0.11277 -0.16607 -0.00858 81 4XY -0.01043 -0.10118 0.03289 0.02035 -0.03011 82 4XZ 0.14128 -0.13134 -0.01443 0.02454 0.00823 83 4YZ -0.00170 -0.05121 0.13372 -0.15506 -0.02635 84 10 H 1S -0.05748 0.00431 0.07113 -0.11218 -0.00914 85 2S 0.02607 0.19606 -0.19756 0.15487 0.06675 86 11 C 1S -0.00060 0.03922 -0.02974 0.03027 0.00179 87 2S -0.05837 0.17745 -0.08308 0.10954 0.00248 88 2PX 0.10495 0.08483 -0.01825 0.00634 -0.00616 89 2PY -0.02346 -0.24126 0.18950 -0.23520 0.00004 90 2PZ 0.02041 0.06668 -0.03229 0.03751 -0.02239 91 3S 0.22351 -1.67172 1.23712 -1.21706 -0.07509 92 3PX 0.08603 -0.03258 0.12160 0.01684 -0.00568 93 3PY -0.04110 -0.89147 0.76109 -0.74888 0.05389 94 3PZ 0.09785 -0.46060 0.27553 -0.09558 0.01983 95 4XX 0.01303 0.21784 -0.22582 0.23841 -0.01078 96 4YY -0.00237 -0.43720 0.37426 -0.48183 0.00777 97 4ZZ 0.05133 0.17946 -0.11283 0.16607 -0.00936 98 4XY 0.01037 -0.10094 0.03280 0.02061 0.02994 99 4XZ 0.14123 0.13132 0.01468 -0.02467 0.00838 100 4YZ 0.00160 -0.05096 0.13356 -0.15463 0.02699 101 12 H 1S -0.05726 -0.00428 -0.07121 0.11214 -0.00967 102 2S 0.02604 -0.19611 0.19779 -0.15470 0.06730 103 13 H 1S 0.20368 -0.05732 0.01480 0.06965 0.12367 104 2S 0.03412 0.33771 -0.13678 -0.13083 -0.05787 105 14 H 1S 0.20379 0.05718 -0.01447 -0.06884 0.12408 106 2S 0.03393 -0.33779 0.13674 0.13041 -0.05880 107 15 C 1S 0.03653 0.09124 0.00240 -0.05534 -0.02266 108 2S -0.07585 0.29576 0.03107 -0.06251 0.08155 109 2PX -0.27701 -0.11486 0.01122 0.02888 0.16192 110 2PY 0.27522 -0.18531 -0.12227 0.22597 -0.03409 111 2PZ -0.20705 -0.07055 0.02526 0.04528 0.16260 112 3S -0.96223 -4.83450 -0.18280 2.08787 0.94333 113 3PX -0.41370 -1.32160 0.09875 0.44817 0.33492 114 3PY 0.05203 -1.45862 -0.45537 0.74452 -0.40709 115 3PZ -0.39137 -1.40686 0.32147 0.36608 0.28541 116 4XX -0.07527 0.19381 -0.09678 -0.37182 0.13190 117 4YY -0.08980 -0.44869 -0.24124 0.44410 -0.21055 118 4ZZ 0.16397 0.23929 0.26535 -0.09731 0.19709 119 4XY 0.31761 -0.10311 -0.11033 0.11559 -0.10454 120 4XZ -0.24137 -0.46364 0.11150 0.17558 0.39474 121 4YZ 0.24390 -0.23588 -0.32432 -0.27925 -0.13629 122 16 H 1S -0.09977 0.20984 0.07964 -0.00877 -0.11829 123 2S -0.07869 -0.56180 -0.02356 0.12853 0.10399 124 17 C 1S 0.03648 -0.09126 -0.00240 0.05523 -0.02297 125 2S -0.07588 -0.29570 -0.03106 0.06289 0.08129 126 2PX -0.27692 0.11503 -0.01119 -0.02807 0.16208 127 2PY -0.27547 -0.18511 -0.12246 0.22604 0.03315 128 2PZ -0.20683 0.07080 -0.02511 -0.04458 0.16288 129 3S -0.96028 4.83512 0.18338 -2.08259 0.95441 130 3PX -0.41321 1.32188 -0.09849 -0.44634 0.33743 131 3PY -0.05285 -1.45746 -0.45506 0.74650 0.40393 132 3PZ -0.39068 1.40805 -0.32105 -0.36493 0.28769 133 4XX -0.07561 -0.19378 0.09698 0.37255 0.12958 134 4YY -0.08993 0.44844 0.24046 -0.44564 -0.20828 135 4ZZ 0.16437 -0.23905 -0.26455 0.09883 0.19688 136 4XY -0.31776 -0.10269 -0.11048 0.11605 0.10440 137 4XZ -0.24085 0.46386 -0.11096 -0.17338 0.39577 138 4YZ -0.24348 -0.23623 -0.32469 -0.27817 0.13875 139 18 H 1S -0.09980 -0.20980 -0.07988 0.00805 -0.11817 140 2S -0.07850 0.56181 0.02369 -0.12788 0.10465 141 19 O 1S 0.01854 0.02776 -0.01416 0.01327 0.00095 142 2S 0.21325 0.11726 -0.06494 0.19116 0.10032 143 2PX 0.00917 0.04493 -0.02454 0.00803 -0.01144 144 2PY 0.01345 -0.02123 0.01437 -0.01865 0.00598 145 2PZ -0.00168 0.01135 -0.01155 0.01807 0.00423 146 3S -0.78472 -0.39764 0.19228 -0.51125 -0.27485 147 3PX 0.09414 -0.18566 0.13896 -0.10533 -0.02400 148 3PY -0.29153 -0.22035 0.11322 -0.21878 -0.14992 149 3PZ 0.03304 -0.07103 0.08058 -0.13597 -0.08437 150 4XX 0.04064 0.11735 -0.07675 0.05984 0.04813 151 4YY -0.06705 -0.13530 0.09215 -0.16112 -0.09907 152 4ZZ 0.11383 0.10236 -0.04297 0.08565 0.04291 153 4XY 0.05747 -0.05741 0.08111 -0.10487 -0.03397 154 4XZ -0.08954 -0.21053 0.10411 -0.09133 0.02059 155 4YZ -0.01688 -0.08577 0.06944 -0.10024 -0.03981 156 20 O 1S 0.01851 -0.02776 0.01419 -0.01327 0.00100 157 2S 0.21336 -0.11743 0.06566 -0.19113 0.10117 158 2PX 0.00905 -0.04493 0.02451 -0.00809 -0.01144 159 2PY -0.01352 -0.02122 0.01433 -0.01862 -0.00590 160 2PZ -0.00170 -0.01136 0.01157 -0.01808 0.00431 161 3S -0.78450 0.39813 -0.19453 0.51128 -0.27701 162 3PX 0.09442 0.18574 -0.13877 0.10507 -0.02447 163 3PY 0.29147 -0.22055 0.11411 -0.21859 0.15079 164 3PZ 0.03312 0.07111 -0.08075 0.13564 -0.08509 165 4XX 0.04046 -0.11738 0.07686 -0.05961 0.04831 166 4YY -0.06696 0.13534 -0.09242 0.16081 -0.09976 167 4ZZ 0.11379 -0.10239 0.04319 -0.08560 0.04327 168 4XY -0.05763 -0.05744 0.08106 -0.10462 0.03450 169 4XZ -0.08950 0.21060 -0.10427 0.09149 0.02029 170 4YZ 0.01684 -0.08581 0.06956 -0.10012 0.04031 171 21 C 1S -0.01675 0.00001 -0.00003 -0.00002 -0.01206 172 2S 0.00890 -0.00008 0.00003 -0.00016 -0.01434 173 2PX -0.06123 0.00009 -0.00013 0.00003 -0.03734 174 2PY -0.00012 -0.25151 0.17476 -0.26590 0.00056 175 2PZ -0.08963 0.00008 -0.00018 -0.00003 -0.06563 176 3S 0.59895 -0.00019 0.00099 0.00061 0.41515 177 3PX -0.27667 0.00008 -0.00056 -0.00035 -0.24203 178 3PY -0.00027 -0.35143 0.23150 -0.32602 0.00064 179 3PZ -0.12382 0.00013 -0.00020 0.00004 -0.04759 180 4XX 0.00337 -0.00005 0.00003 -0.00016 -0.02296 181 4YY -0.01662 0.00016 -0.00012 0.00028 0.00875 182 4ZZ 0.00412 -0.00009 0.00009 0.00000 0.03940 183 4XY 0.00014 0.26235 -0.17504 0.26211 -0.00055 184 4XZ 0.14413 -0.00014 0.00028 0.00002 0.09200 185 4YZ 0.00017 0.26598 -0.18251 0.26997 -0.00056 186 22 H 1S -0.00074 0.00000 0.00002 0.00007 0.02312 187 2S 0.02563 0.00003 0.00007 0.00009 0.04222 188 23 H 1S -0.03127 0.00001 -0.00010 -0.00011 -0.05776 189 2S -0.06393 -0.00001 -0.00007 -0.00007 -0.03434 171 172 173 174 175 V V V V V Eigenvalues -- 2.73616 2.76593 2.80386 2.86684 2.87996 1 1 C 1S -0.03529 -0.00445 -0.01175 0.00772 -0.00607 2 2S -0.21528 -0.04659 -0.27638 0.03909 0.02170 3 2PX -0.06096 -0.00918 -0.05050 0.01276 0.01710 4 2PY 0.12098 0.01047 0.04002 -0.01733 -0.00858 5 2PZ -0.20594 -0.00098 0.06667 0.02578 -0.00320 6 3S 2.28262 0.12432 0.19924 -0.33573 0.03999 7 3PX -0.34308 0.03064 0.49671 -0.02462 -0.05196 8 3PY 0.21057 0.01836 0.04625 0.02019 0.04513 9 3PZ -0.97256 -0.04576 -0.40365 0.15960 0.01757 10 4XX -0.01242 -0.00316 0.06133 0.01237 -0.01492 11 4YY -0.35556 -0.00834 -0.13326 0.04040 -0.02515 12 4ZZ 0.36203 0.01985 0.14068 -0.04833 0.00301 13 4XY -0.04684 -0.00774 -0.04518 0.00380 -0.02317 14 4XZ 0.17540 -0.00246 0.08614 -0.02020 -0.01354 15 4YZ -0.15757 -0.01574 -0.03228 0.01505 -0.01003 16 2 C 1S 0.07981 -0.00422 -0.01699 -0.00218 -0.01092 17 2S 0.83708 -0.03458 -0.48228 -0.16636 -0.07345 18 2PX 0.12899 -0.01675 -0.04250 0.00103 -0.02461 19 2PY 0.01611 -0.00266 0.08051 0.02811 -0.00836 20 2PZ -0.01720 -0.01864 -0.09848 0.04600 -0.02216 21 3S -4.27668 0.16141 1.05783 0.35887 0.44499 22 3PX 0.17228 -0.02283 -0.05207 0.08364 -0.04684 23 3PY 1.91977 -0.03062 -0.68756 -0.18273 -0.15626 24 3PZ -0.39772 -0.11332 -0.18532 0.05321 -0.17422 25 4XX 0.24007 0.02713 0.18557 -0.02002 0.03288 26 4YY -0.16946 0.01129 0.00210 0.02499 0.00309 27 4ZZ -0.29034 -0.03078 -0.05344 0.06301 -0.02614 28 4XY -0.19872 0.03004 -0.03039 -0.01939 0.04580 29 4XZ -0.28916 0.00060 -0.04605 0.01698 0.03650 30 4YZ 0.07338 0.02826 0.12961 -0.04423 0.04017 31 3 C 1S -0.07982 -0.00423 0.01698 0.00219 -0.01091 32 2S -0.83698 -0.03453 0.48227 0.16645 -0.07342 33 2PX -0.12902 -0.01674 0.04248 -0.00099 -0.02469 34 2PY 0.01616 0.00266 0.08056 0.02806 0.00837 35 2PZ 0.01719 -0.01860 0.09841 -0.04598 -0.02227 36 3S 4.27683 0.16146 -1.05750 -0.35950 0.44511 37 3PX -0.17238 -0.02304 0.05176 -0.08353 -0.04710 38 3PY 1.91996 0.03061 -0.68676 -0.18302 0.15624 39 3PZ 0.39660 -0.11320 0.18552 -0.05286 -0.17451 40 4XX -0.24003 0.02696 -0.18559 0.01998 0.03297 41 4YY 0.16940 0.01126 -0.00197 -0.02504 0.00308 42 4ZZ 0.29032 -0.03057 0.05335 -0.06293 -0.02619 43 4XY -0.19855 -0.03009 -0.03044 -0.01933 -0.04588 44 4XZ 0.28948 0.00067 0.04622 -0.01705 0.03655 45 4YZ 0.07352 -0.02825 0.12954 -0.04421 -0.04033 46 4 C 1S 0.03530 -0.00444 0.01175 -0.00772 -0.00607 47 2S 0.21531 -0.04670 0.27630 -0.03909 0.02164 48 2PX 0.06097 -0.00918 0.05049 -0.01278 0.01707 49 2PY 0.12114 -0.01041 0.04001 -0.01736 0.00853 50 2PZ 0.20589 -0.00091 -0.06668 -0.02577 -0.00323 51 3S -2.28284 0.12454 -0.19913 0.33566 0.04006 52 3PX 0.34314 0.03091 -0.49661 0.02463 -0.05176 53 3PY 0.21128 -0.01810 0.04618 0.02016 -0.04541 54 3PZ 0.97248 -0.04574 0.40374 -0.15965 0.01742 55 4XX 0.01241 -0.00315 -0.06134 -0.01236 -0.01489 56 4YY 0.35539 -0.00814 0.13322 -0.04036 -0.02529 57 4ZZ -0.36184 0.01968 -0.14059 0.04830 0.00316 58 4XY -0.04712 0.00766 -0.04529 0.00380 0.02316 59 4XZ -0.17542 -0.00249 -0.08617 0.02023 -0.01348 60 4YZ -0.15815 0.01564 -0.03254 0.01511 0.01009 61 5 H 1S -0.09116 0.00560 -0.11184 0.02475 0.02017 62 2S -0.08262 -0.05638 -0.10173 0.00541 0.00231 63 6 H 1S -0.08219 -0.00732 0.06372 0.00167 -0.02116 64 2S -0.07233 0.01778 0.22399 -0.01485 -0.02810 65 7 H 1S 0.09117 0.00551 0.11181 -0.02478 0.02011 66 2S 0.08266 -0.05644 0.10168 -0.00537 0.00218 67 8 H 1S 0.08218 -0.00728 -0.06378 -0.00163 -0.02114 68 2S 0.07233 0.01785 -0.22400 0.01488 -0.02806 69 9 C 1S -0.02041 0.02614 0.10185 -0.01589 0.02801 70 2S -0.15119 -0.09139 0.64183 0.06181 -0.18663 71 2PX 0.04674 -0.25709 -0.27620 -0.09514 -0.32201 72 2PY 0.13901 -0.17849 0.23355 -0.28258 -0.08292 73 2PZ 0.05910 -0.16151 -0.03079 -0.07249 -0.22881 74 3S 1.07874 -0.61049 -5.68162 0.43153 -0.96959 75 3PX 0.11841 -0.18950 -0.75618 -0.02154 -0.37006 76 3PY -0.02885 -0.16170 2.30507 -0.29547 -0.32807 77 3PZ 0.50486 -0.19736 -1.89535 -0.01286 -0.33059 78 4XX 0.21056 -0.03737 0.18627 -0.23071 -0.22117 79 4YY -0.32761 -0.04508 -0.47794 0.55711 0.21590 80 4ZZ 0.03544 0.09113 0.11919 -0.30828 -0.07984 81 4XY 0.04327 -0.25623 -0.00791 0.44735 -0.13230 82 4XZ 0.00900 -0.18782 -0.42147 -0.10631 -0.37877 83 4YZ 0.05481 -0.18854 0.38968 0.50462 -0.10478 84 10 H 1S 0.04893 -0.02755 0.25016 0.27600 0.05051 85 2S -0.04062 0.05102 -0.71636 -0.10439 0.01787 86 11 C 1S 0.02040 0.02610 -0.10187 0.01585 0.02805 87 2S 0.15116 -0.09149 -0.64200 -0.06156 -0.18661 88 2PX -0.04673 -0.25694 0.27634 0.09564 -0.32192 89 2PY 0.13893 0.17838 0.23341 -0.28267 0.08239 90 2PZ -0.05912 -0.16147 0.03076 0.07290 -0.22871 91 3S -1.07845 -0.60872 5.68203 -0.43025 -0.97072 92 3PX -0.11836 -0.18934 0.75594 0.02211 -0.37019 93 3PY -0.02924 0.16206 2.30620 -0.29586 0.32714 94 3PZ -0.50476 -0.19681 1.89485 0.01340 -0.33079 95 4XX -0.21060 -0.03764 -0.18620 0.23081 -0.22099 96 4YY 0.32768 -0.04479 0.47828 -0.55685 0.21532 97 4ZZ -0.03543 0.09114 -0.11952 0.30800 -0.07945 98 4XY 0.04313 0.25634 -0.00810 0.44742 0.13256 99 4XZ -0.00894 -0.18768 0.42160 0.10653 -0.37872 100 4YZ 0.05458 0.18875 0.38942 0.50485 0.10514 101 12 H 1S -0.04896 -0.02779 -0.25012 -0.27605 0.05019 102 2S 0.04059 0.05124 0.71654 0.10435 0.01793 103 13 H 1S -0.11619 -0.02563 -0.04143 0.01885 -0.02168 104 2S 0.44595 0.01669 -0.11977 -0.05357 0.03659 105 14 H 1S 0.11622 -0.02565 0.04154 -0.01883 -0.02169 106 2S -0.44602 0.01663 0.12003 0.05351 0.03659 107 15 C 1S 0.03641 0.00323 -0.00783 -0.00508 0.00693 108 2S 0.29407 0.05995 -0.04154 0.01523 0.13548 109 2PX -0.12049 -0.00291 0.03300 0.00524 -0.01193 110 2PY 0.19066 0.00784 -0.00854 0.03247 0.04023 111 2PZ -0.08430 -0.01760 0.01749 -0.00476 -0.02915 112 3S -3.14440 -0.20782 1.03481 0.26975 -0.42646 113 3PX -1.22946 -0.08265 0.40683 0.03837 -0.19549 114 3PY -0.53665 0.05184 0.22302 0.14418 0.04303 115 3PZ -1.31371 -0.02260 0.38879 0.03339 -0.09457 116 4XX -0.22858 -0.02252 -0.00537 -0.01799 -0.04932 117 4YY 0.29251 0.00212 0.00568 0.04843 -0.01550 118 4ZZ -0.05804 -0.00931 0.01547 -0.05297 0.00260 119 4XY 0.06442 0.00881 0.03100 0.01528 0.02447 120 4XZ -0.34512 -0.03737 0.02869 -0.03091 -0.06118 121 4YZ -0.20065 0.00513 -0.01933 0.04906 0.01945 122 16 H 1S 0.12363 0.02204 0.01170 -0.00246 0.02007 123 2S -0.42536 -0.00039 0.13480 0.01617 -0.02760 124 17 C 1S -0.03641 0.00323 0.00785 0.00507 0.00694 125 2S -0.29399 0.05992 0.04150 -0.01543 0.13543 126 2PX 0.12044 -0.00289 -0.03309 -0.00522 -0.01189 127 2PY 0.19065 -0.00775 -0.00863 0.03254 -0.04013 128 2PZ 0.08418 -0.01759 -0.01754 0.00478 -0.02909 129 3S 3.14443 -0.20797 -1.03540 -0.26913 -0.42628 130 3PX 1.22938 -0.08262 -0.40705 -0.03809 -0.19524 131 3PY -0.53554 -0.05169 0.22268 0.14422 -0.04293 132 3PZ 1.31402 -0.02247 -0.38922 -0.03333 -0.09434 133 4XX 0.22851 -0.02238 0.00534 0.01805 -0.04922 134 4YY -0.29280 0.00194 -0.00566 -0.04834 -0.01569 135 4ZZ 0.05837 -0.00927 -0.01546 0.05292 0.00272 136 4XY 0.06462 -0.00879 0.03092 0.01535 -0.02449 137 4XZ 0.34510 -0.03733 -0.02883 0.03099 -0.06103 138 4YZ -0.20040 -0.00524 -0.01937 0.04917 -0.01936 139 18 H 1S -0.12369 0.02201 -0.01169 0.00243 0.02006 140 2S 0.42530 -0.00037 -0.13489 -0.01613 -0.02753 141 19 O 1S -0.02197 -0.04851 0.03129 -0.03037 0.00135 142 2S -0.42690 -0.32901 0.85447 -0.04179 0.00696 143 2PX 0.00657 0.00125 -0.05074 -0.02993 0.04381 144 2PY 0.00614 0.07701 0.04190 0.02981 0.05008 145 2PZ -0.01052 0.00312 -0.01562 -0.02247 0.03255 146 3S 1.35510 1.35264 -2.86429 0.44226 -0.02046 147 3PX -0.11321 -0.25798 0.65523 0.18066 -1.07623 148 3PY 0.45645 0.17161 -0.96892 0.06301 -0.44133 149 3PZ 0.05624 -0.12547 0.17169 0.15533 -0.86886 150 4XX -0.07416 0.23274 -0.02388 0.04057 0.31509 151 4YY 0.17117 -0.51160 -0.23116 -0.15037 -0.30449 152 4ZZ -0.09893 0.06931 0.25487 -0.07264 0.05398 153 4XY 0.11078 0.11524 0.06529 0.43340 -0.64955 154 4XZ 0.16060 0.60820 -0.24032 0.17613 0.18692 155 4YZ 0.13748 0.14064 -0.13005 0.28935 -0.54285 156 20 O 1S 0.02198 -0.04852 -0.03127 0.03038 0.00139 157 2S 0.42697 -0.32950 -0.85392 0.04182 0.00706 158 2PX -0.00656 0.00133 0.05071 0.02987 0.04385 159 2PY 0.00617 -0.07698 0.04192 0.02990 -0.05003 160 2PZ 0.01051 0.00316 0.01566 0.02242 0.03259 161 3S -1.35546 1.35402 2.86267 -0.44242 -0.02114 162 3PX 0.11316 -0.25826 -0.65470 -0.17933 -1.07657 163 3PY 0.45647 -0.17223 -0.96857 0.06238 0.44090 164 3PZ -0.05631 -0.12550 -0.17153 -0.15425 -0.86926 165 4XX 0.07404 0.23282 0.02370 -0.04118 0.31469 166 4YY -0.17095 -0.51154 0.23124 0.15121 -0.30370 167 4ZZ 0.09887 0.06922 -0.25475 0.07237 0.05380 168 4XY 0.11083 -0.11468 0.06532 0.43252 0.65035 169 4XZ -0.16078 0.60845 0.23997 -0.17672 0.18637 170 4YZ 0.13755 -0.14030 -0.12997 0.28864 0.54341 171 21 C 1S 0.00000 0.02773 -0.00002 0.00005 -0.07866 172 2S -0.00004 -0.01874 0.00009 -0.00011 0.25251 173 2PX -0.00006 0.05924 0.00000 0.00011 -0.29568 174 2PY 0.39078 -0.00012 -0.51830 0.34026 0.00014 175 2PZ -0.00008 0.07560 -0.00001 0.00014 -0.32737 176 3S 0.00012 -0.75674 0.00064 -0.00131 2.15278 177 3PX -0.00007 0.00928 -0.00009 0.00022 -0.37834 178 3PY 0.38409 -0.00009 -0.28906 0.32208 0.00010 179 3PZ -0.00002 -0.03203 0.00001 0.00017 -0.35552 180 4XX 0.00009 0.39410 -0.00026 0.00021 -0.35335 181 4YY -0.00013 -0.74232 0.00043 -0.00039 0.56676 182 4ZZ 0.00007 0.40250 -0.00023 0.00019 -0.24787 183 4XY -0.35223 0.00035 0.39844 -0.12340 -0.00023 184 4XZ 0.00009 0.14360 -0.00009 -0.00005 0.16512 185 4YZ -0.31666 0.00032 0.32477 -0.27980 -0.00030 186 22 H 1S -0.00001 -0.07778 0.00003 0.00001 0.00247 187 2S -0.00001 0.16848 -0.00007 0.00007 -0.15180 188 23 H 1S 0.00002 -0.09325 0.00000 0.00005 -0.05902 189 2S -0.00010 0.22035 -0.00011 0.00009 -0.15265 176 177 178 179 180 V V V V V Eigenvalues -- 2.94458 3.10575 3.13121 4.00621 4.10571 1 1 C 1S 0.00107 0.00686 -0.03691 0.06651 0.01622 2 2S -0.06636 0.19567 0.02981 -0.46062 0.06789 3 2PX 0.03444 0.02766 -0.02568 -0.01903 0.03803 4 2PY -0.12625 0.00900 0.05805 0.02755 -0.01918 5 2PZ 0.12795 -0.05884 -0.14378 0.00918 0.03091 6 3S -0.24498 -0.11383 1.19774 -0.20603 -0.86981 7 3PX 0.09393 -0.34154 -0.16144 0.12567 0.03449 8 3PY -0.72591 0.15670 -0.02085 -0.03461 0.17304 9 3PZ 0.55389 0.09774 -0.32376 0.00236 0.47701 10 4XX -0.01173 -0.01206 -0.20097 0.28873 0.05253 11 4YY 0.36529 -0.06424 -0.00106 0.24068 0.00146 12 4ZZ -0.34542 -0.00597 0.07867 0.24862 -0.04202 13 4XY 0.04016 0.02389 -0.06247 -0.00046 -0.00710 14 4XZ -0.11563 -0.00298 -0.01335 -0.02079 -0.06515 15 4YZ 0.10555 0.03759 -0.31208 0.00147 0.01850 16 2 C 1S 0.00270 0.00739 0.05160 0.01870 0.02618 17 2S -0.22324 0.37736 0.09966 -0.25439 -0.58095 18 2PX 0.21129 0.01247 0.17928 -0.02140 -0.05975 19 2PY 0.14429 -0.05422 0.05567 0.00593 0.00031 20 2PZ 0.24006 0.02629 0.11044 -0.02747 -0.03782 21 3S -0.36162 -0.85357 -1.91390 0.29208 1.23076 22 3PX 0.85890 -0.08775 0.11739 -0.05147 0.09005 23 3PY -0.03491 0.47550 0.86029 -0.18147 -0.81108 24 3PZ 1.12984 -0.03610 -0.21930 -0.07149 0.20563 25 4XX -0.15717 -0.07178 -0.09808 0.13824 0.26083 26 4YY -0.04335 -0.11017 0.46052 0.10316 0.20106 27 4ZZ 0.17151 0.02587 -0.34379 0.09633 0.23234 28 4XY -0.39087 0.01014 0.01666 0.03130 0.01398 29 4XZ -0.17237 0.07707 -0.44749 0.01481 0.08637 30 4YZ -0.46125 0.01159 -0.00100 0.04408 -0.00805 31 3 C 1S -0.00270 -0.00738 -0.05161 0.01876 -0.02609 32 2S 0.22322 -0.37740 -0.09969 -0.25500 0.58016 33 2PX -0.21133 -0.01249 -0.17929 -0.02146 0.05979 34 2PY 0.14410 -0.05420 0.05558 -0.00597 0.00028 35 2PZ -0.24015 -0.02625 -0.11046 -0.02756 0.03782 36 3S 0.36173 0.85348 1.91408 0.29248 -1.23052 37 3PX -0.85922 0.08798 -0.11734 -0.05161 -0.09007 38 3PY -0.03558 0.47515 0.86036 0.18180 -0.81076 39 3PZ -1.12980 0.03598 0.21884 -0.07144 -0.20516 40 4XX 0.15726 0.07176 0.09815 0.13859 -0.26044 41 4YY 0.04275 0.11022 -0.46054 0.10337 -0.20066 42 4ZZ -0.17099 -0.02585 0.34373 0.09668 -0.23195 43 4XY -0.39082 0.01012 0.01704 -0.03132 0.01392 44 4XZ 0.17267 -0.07711 0.44756 0.01485 -0.08638 45 4YZ -0.46137 0.01152 -0.00031 -0.04411 -0.00812 46 4 C 1S -0.00107 -0.00686 0.03692 0.06659 -0.01614 47 2S 0.06633 -0.19556 -0.02976 -0.46158 -0.06845 48 2PX -0.03443 -0.02765 0.02572 -0.01908 -0.03801 49 2PY -0.12632 0.00903 0.05816 -0.02751 -0.01923 50 2PZ -0.12786 0.05883 0.14376 0.00927 -0.03085 51 3S 0.24507 0.11362 -1.19793 -0.20576 0.86945 52 3PX -0.09367 0.34137 0.16149 0.12628 -0.03459 53 3PY -0.72631 0.15686 -0.02058 0.03514 0.17283 54 3PZ -0.55346 -0.09783 0.32382 0.00204 -0.47710 55 4XX 0.01177 0.01205 0.20101 0.28914 -0.05215 56 4YY -0.36516 0.06428 0.00073 0.24122 -0.00115 57 4ZZ 0.34527 0.00590 -0.07838 0.24894 0.04226 58 4XY 0.04042 0.02386 -0.06242 0.00049 -0.00705 59 4XZ 0.11565 0.00298 0.01339 -0.02081 0.06512 60 4YZ 0.10601 0.03756 -0.31215 -0.00153 0.01853 61 5 H 1S 0.01113 0.03984 0.04582 -0.01857 0.10068 62 2S -0.00861 0.10167 -0.09751 -0.03420 -0.14536 63 6 H 1S 0.00178 -0.03760 -0.01599 -0.02333 -0.01834 64 2S 0.00278 -0.13852 -0.07814 0.11731 -0.05999 65 7 H 1S -0.01116 -0.03982 -0.04578 -0.01869 -0.10073 66 2S 0.00854 -0.10158 0.09752 -0.03426 0.14550 67 8 H 1S -0.00178 0.03763 0.01597 -0.02332 0.01830 68 2S -0.00277 0.13849 0.07813 0.11767 0.06012 69 9 C 1S 0.01521 -0.05496 -0.02318 -0.01583 -0.08286 70 2S 0.20090 -0.14343 -0.05585 0.24659 0.76999 71 2PX -0.01436 0.40494 0.06157 -0.05276 -0.15497 72 2PY 0.06656 0.23597 0.03984 -0.04198 0.10379 73 2PZ 0.03112 0.19926 0.03797 -0.00441 -0.06218 74 3S -1.13232 2.85748 1.07462 -0.87131 -2.53982 75 3PX -0.19101 1.00643 0.26678 -0.33892 -1.11925 76 3PY 0.48955 -0.28780 -0.34344 -0.07324 0.49154 77 3PZ -0.48581 1.49285 0.47151 -0.33609 -1.34348 78 4XX 0.03894 0.30780 0.04749 -0.04373 -0.40547 79 4YY -0.12587 -0.24498 -0.03986 -0.07665 -0.50463 80 4ZZ 0.00489 -0.00973 -0.03495 -0.05297 -0.37514 81 4XY -0.02557 0.44158 0.06471 0.08594 0.01250 82 4XZ -0.03141 0.47068 0.07842 -0.05429 -0.12131 83 4YZ -0.01447 0.33462 0.07129 0.06453 0.03975 84 10 H 1S -0.01791 0.14803 0.05649 0.08757 0.07020 85 2S -0.14511 0.20820 0.09773 -0.04027 -0.39989 86 11 C 1S -0.01522 0.05496 0.02318 -0.01590 0.08297 87 2S -0.20087 0.14354 0.05586 0.24751 -0.77053 88 2PX 0.01443 -0.40503 -0.06160 -0.05292 0.15492 89 2PY 0.06652 0.23584 0.03982 0.04185 0.10386 90 2PZ -0.03109 -0.19929 -0.03798 -0.00442 0.06215 91 3S 1.13253 -2.85739 -1.07466 -0.87412 2.53862 92 3PX 0.19099 -1.00646 -0.26672 -0.34021 1.11884 93 3PY 0.48975 -0.28882 -0.34371 0.07196 0.49243 94 3PZ 0.48573 -1.49282 -0.47140 -0.33770 1.34285 95 4XX -0.03888 -0.30805 -0.04754 -0.04411 0.40594 96 4YY 0.12582 0.24535 0.03995 -0.07733 0.50502 97 4ZZ -0.00487 0.00956 0.03493 -0.05331 0.37550 98 4XY -0.02565 0.44128 0.06469 -0.08593 0.01242 99 4XZ 0.03151 -0.47093 -0.07846 -0.05443 0.12123 100 4YZ -0.01454 0.33438 0.07126 -0.06457 0.03969 101 12 H 1S 0.01791 -0.14807 -0.05650 0.08759 -0.07017 102 2S 0.14514 -0.20833 -0.09776 -0.04092 0.39997 103 13 H 1S -0.03105 -0.04409 0.20523 -0.01769 0.00164 104 2S -0.00279 0.13998 0.04740 0.08721 -0.23759 105 14 H 1S 0.03107 0.04402 -0.20526 -0.01769 -0.00167 106 2S 0.00285 -0.14015 -0.04746 0.08704 0.23788 107 15 C 1S 0.00100 0.00439 0.05713 -0.03380 0.00897 108 2S -0.02734 0.22676 -0.08224 0.31099 -0.39578 109 2PX -0.17681 0.01766 -0.08613 -0.02377 0.02794 110 2PY 0.40581 -0.01756 -0.07883 0.03268 0.02160 111 2PZ -0.16383 -0.00507 -0.04914 -0.03627 0.03554 112 3S 0.11092 -1.02873 -2.10516 -0.18999 1.45191 113 3PX -0.68066 -0.37088 -0.61944 -0.12038 0.55472 114 3PY 1.46884 -0.34363 -0.58823 0.03460 0.60853 115 3PZ -0.46072 -0.21253 -0.71448 -0.05108 0.45504 116 4XX -0.35292 -0.04128 0.14034 -0.18809 0.15014 117 4YY 0.64495 -0.00468 -0.38756 -0.14235 0.22133 118 4ZZ -0.26169 -0.05588 0.35604 -0.15362 0.10036 119 4XY 0.27723 -0.13506 0.55075 0.01524 -0.01977 120 4XZ -0.38735 -0.03615 -0.02819 -0.03913 0.07219 121 4YZ 0.30989 -0.08194 0.45085 0.01226 -0.04290 122 16 H 1S 0.00032 0.07438 -0.29575 0.03219 0.00481 123 2S 0.02803 -0.12662 -0.07915 -0.03821 0.21908 124 17 C 1S -0.00099 -0.00440 -0.05713 -0.03379 -0.00885 125 2S 0.02729 -0.22672 0.08225 0.31068 0.39507 126 2PX 0.17674 -0.01762 0.08612 -0.02374 -0.02797 127 2PY 0.40593 -0.01754 -0.07880 -0.03272 0.02157 128 2PZ 0.16355 0.00510 0.04920 -0.03622 -0.03560 129 3S -0.11113 1.02911 2.10525 -0.18910 -1.45256 130 3PX 0.68047 0.37101 0.61946 -0.12001 -0.55492 131 3PY 1.46916 -0.34339 -0.58765 -0.03501 0.60814 132 3PZ 0.45971 0.21289 0.71490 -0.05073 -0.45556 133 4XX 0.35285 0.04128 -0.14043 -0.18797 -0.14971 134 4YY -0.64453 0.00453 0.38815 -0.14220 -0.22096 135 4ZZ 0.26136 0.05598 -0.35654 -0.15351 -0.09987 136 4XY 0.27758 -0.13502 0.55069 -0.01526 -0.01982 137 4XZ 0.38711 0.03628 0.02781 -0.03906 -0.07222 138 4YZ 0.31063 -0.08190 0.45030 -0.01223 -0.04282 139 18 H 1S -0.00031 -0.07441 0.29573 0.03219 -0.00484 140 2S -0.02803 0.12665 0.07914 -0.03805 -0.21901 141 19 O 1S 0.00777 0.00148 0.00816 -0.38235 0.39989 142 2S 0.14688 -0.41012 -0.13640 -0.38952 0.57595 143 2PX 0.00759 -0.00745 0.00148 0.05586 -0.07598 144 2PY 0.00947 0.02952 0.00256 -0.13505 0.17060 145 2PZ 0.00771 -0.00941 -0.00616 0.02059 -0.00399 146 3S -0.59125 1.45527 0.40866 4.65533 -5.24032 147 3PX 0.06275 -1.36965 -0.28215 -0.18096 0.81927 148 3PY -0.20469 -0.03435 0.06786 0.95556 -0.82479 149 3PZ -0.02819 -0.98145 -0.16609 -0.01616 0.39212 150 4XX -0.00152 0.50076 0.12323 -1.23349 1.20294 151 4YY -0.04092 -0.38790 -0.02766 -1.13428 1.25912 152 4ZZ 0.04665 0.13372 0.04516 -1.29838 1.35526 153 4XY -0.04395 -0.42470 -0.07199 0.03967 0.14549 154 4XZ -0.02099 0.40054 0.06575 0.08301 -0.23280 155 4YZ -0.07269 -0.38069 -0.05768 0.08584 0.07050 156 20 O 1S -0.00778 -0.00147 -0.00815 -0.38205 -0.40019 157 2S -0.14681 0.41002 0.13640 -0.38906 -0.57636 158 2PX -0.00762 0.00747 -0.00147 0.05579 0.07600 159 2PY 0.00948 0.02954 0.00257 0.13495 0.17071 160 2PZ -0.00772 0.00938 0.00616 0.02054 0.00399 161 3S 0.59117 -1.45523 -0.40873 4.65112 5.24430 162 3PX -0.06242 1.36957 0.28208 -0.17996 -0.81921 163 3PY -0.20474 -0.03376 0.06801 -0.95490 -0.82599 164 3PZ 0.02842 0.98163 0.16604 -0.01548 -0.39191 165 4XX 0.00145 -0.50043 -0.12316 -1.23263 -1.20402 166 4YY 0.04089 0.38756 0.02760 -1.13342 -1.25983 167 4ZZ -0.04663 -0.13354 -0.04512 -1.29732 -1.35631 168 4XY -0.04409 -0.42508 -0.07204 -0.03982 0.14549 169 4XZ 0.02097 -0.40034 -0.06571 0.08284 0.23279 170 4YZ -0.07281 -0.38103 -0.05770 -0.08595 0.07041 171 21 C 1S 0.00001 0.00000 0.00000 -0.11844 -0.00012 172 2S 0.00000 -0.00004 -0.00004 0.95143 0.00080 173 2PX 0.00005 0.00007 0.00001 0.13751 0.00006 174 2PY -0.14721 -0.36059 -0.02374 0.00006 -0.06090 175 2PZ 0.00005 0.00008 0.00000 0.11878 0.00008 176 3S -0.00023 -0.00007 0.00010 -2.06047 -0.00054 177 3PX 0.00004 0.00017 -0.00002 0.55605 0.00042 178 3PY -0.11066 -0.80268 -0.11774 0.00033 -0.41062 179 3PZ 0.00004 0.00010 0.00003 0.60170 0.00028 180 4XX -0.00001 -0.00010 -0.00001 -0.55708 -0.00048 181 4YY 0.00000 0.00021 0.00004 -0.37545 -0.00049 182 4ZZ -0.00001 -0.00009 0.00000 -0.55291 -0.00046 183 4XY 0.09550 0.36571 0.03331 -0.00002 -0.04179 184 4XZ -0.00004 -0.00012 -0.00001 -0.05092 0.00000 185 4YZ 0.09448 0.34663 0.03835 -0.00001 -0.11136 186 22 H 1S 0.00001 0.00000 0.00000 0.22759 0.00009 187 2S 0.00002 -0.00001 0.00001 0.00610 -0.00014 188 23 H 1S 0.00000 0.00001 -0.00001 0.22973 0.00013 189 2S 0.00005 0.00002 -0.00004 -0.03670 -0.00011 181 182 183 184 185 V V V V V Eigenvalues -- 4.12767 4.25203 4.26809 4.36205 4.37016 1 1 C 1S -0.14561 -0.21558 -0.11472 -0.13212 0.11881 2 2S 0.90784 1.08857 0.64730 0.60806 -0.81852 3 2PX -0.00338 0.01853 -0.01042 -0.04726 0.01342 4 2PY -0.02245 -0.00010 -0.01531 0.01502 -0.03976 5 2PZ -0.01939 0.03381 0.03517 0.03765 -0.02195 6 3S 0.48716 0.94706 0.35321 0.53389 0.08011 7 3PX 0.01736 -0.02348 0.07102 0.18609 -0.21788 8 3PY 0.06777 0.06729 0.01877 0.02711 -0.13389 9 3PZ 0.08601 -0.04609 0.02126 -0.07349 -0.30274 10 4XX -0.57846 -0.82332 -0.44155 -0.48591 0.48217 11 4YY -0.50052 -0.70375 -0.39417 -0.42842 0.56131 12 4ZZ -0.56884 -0.80154 -0.46369 -0.45722 0.46793 13 4XY -0.00710 0.00232 0.00009 0.00626 0.01884 14 4XZ 0.00274 0.01461 -0.01211 0.01375 -0.02757 15 4YZ -0.01477 -0.01448 -0.00126 -0.04849 0.03753 16 2 C 1S -0.10988 -0.06751 -0.02800 -0.12755 0.19347 17 2S 0.69579 0.34301 0.06245 0.56008 -0.67568 18 2PX -0.05141 0.09097 -0.03157 -0.00749 0.09421 19 2PY -0.04692 0.05459 -0.00658 0.02429 -0.04387 20 2PZ -0.00559 0.10238 -0.00154 0.01733 0.02719 21 3S 0.23795 0.50315 0.05700 0.68394 -1.49443 22 3PX -0.03896 -0.16170 0.10914 0.07487 0.08028 23 3PY -0.00524 -0.15516 -0.10783 -0.10426 0.70465 24 3PZ -0.03946 -0.19919 0.06670 -0.13892 -0.01845 25 4XX -0.38354 -0.31953 -0.04978 -0.40356 0.61200 26 4YY -0.43485 -0.27963 -0.10339 -0.49637 0.60372 27 4ZZ -0.33202 -0.22098 -0.01365 -0.40775 0.54817 28 4XY 0.03500 -0.07467 -0.01677 -0.03129 -0.05366 29 4XZ 0.07329 -0.04741 0.02946 -0.03577 -0.13782 30 4YZ -0.00682 -0.09563 -0.01759 -0.00654 -0.01184 31 3 C 1S -0.10994 -0.06745 -0.02796 -0.12652 -0.19421 32 2S 0.69649 0.34269 0.06214 0.55662 0.67895 33 2PX -0.05138 0.09099 -0.03158 -0.00704 -0.09422 34 2PY 0.04692 -0.05450 0.00658 -0.02404 -0.04406 35 2PZ -0.00559 0.10240 -0.00155 0.01742 -0.02706 36 3S 0.23740 0.50310 0.05715 0.67535 1.49855 37 3PX -0.03900 -0.16181 0.10917 0.07520 -0.07997 38 3PY 0.00469 0.15505 0.10803 0.10005 0.70530 39 3PZ -0.03959 -0.19925 0.06661 -0.13916 0.01728 40 4XX -0.38389 -0.31933 -0.04959 -0.40031 -0.61435 41 4YY -0.43517 -0.27930 -0.10321 -0.49318 -0.60659 42 4ZZ -0.33239 -0.22088 -0.01351 -0.40493 -0.55059 43 4XY -0.03493 0.07464 0.01680 0.03152 -0.05337 44 4XZ 0.07329 -0.04746 0.02947 -0.03652 0.13763 45 4YZ 0.00691 0.09566 0.01764 0.00655 -0.01173 46 4 C 1S -0.14564 -0.21553 -0.11469 -0.13129 -0.11949 47 2S 0.90795 1.08832 0.64715 0.60239 0.82157 48 2PX -0.00341 0.01850 -0.01040 -0.04726 -0.01368 49 2PY 0.02242 0.00015 0.01534 -0.01477 -0.03984 50 2PZ -0.01944 0.03381 0.03516 0.03755 0.02218 51 3S 0.48776 0.94682 0.35299 0.53368 -0.07735 52 3PX 0.01732 -0.02324 0.07098 0.18529 0.21908 53 3PY -0.06764 -0.06738 -0.01882 -0.02632 -0.13379 54 3PZ 0.08584 -0.04603 0.02138 -0.07560 0.30241 55 4XX -0.57858 -0.82314 -0.44144 -0.48257 -0.48466 56 4YY -0.50061 -0.70352 -0.39408 -0.42446 -0.56346 57 4ZZ -0.56890 -0.80143 -0.46361 -0.45400 -0.47029 58 4XY 0.00708 -0.00236 -0.00013 -0.00635 0.01888 59 4XZ 0.00278 0.01460 -0.01214 0.01366 0.02762 60 4YZ 0.01475 0.01442 0.00120 0.04829 0.03787 61 5 H 1S 0.06196 0.06902 0.03396 0.02843 -0.03709 62 2S -0.18203 -0.21806 -0.14849 -0.26814 0.21332 63 6 H 1S 0.05449 0.05963 0.04200 0.05742 -0.08164 64 2S -0.17675 -0.22843 -0.07682 -0.01620 0.14864 65 7 H 1S 0.06194 0.06902 0.03398 0.02811 0.03725 66 2S -0.18200 -0.21816 -0.14854 -0.26687 -0.21486 67 8 H 1S 0.05448 0.05965 0.04197 0.05702 0.08193 68 2S -0.17678 -0.22834 -0.07685 -0.01499 -0.14865 69 9 C 1S -0.19134 -0.07296 0.14514 0.25540 0.11866 70 2S 1.23055 0.54253 -0.63411 -1.30679 -0.93129 71 2PX -0.05220 -0.01533 0.00532 0.01086 0.03729 72 2PY -0.06972 -0.06630 -0.00608 0.03798 -0.08648 73 2PZ -0.03586 -0.00409 0.04881 0.08633 0.03217 74 3S 0.46647 -0.12371 -0.41143 -1.23850 -0.31950 75 3PX 0.05149 -0.27409 0.01905 0.02087 -0.32881 76 3PY 0.03797 0.04781 0.18470 -0.09208 -0.03850 77 3PZ -0.00278 -0.29392 -0.16505 -0.24589 0.02289 78 4XX -0.77691 -0.32339 0.50705 0.99548 0.56233 79 4YY -0.69181 -0.27498 0.44727 0.87095 0.64301 80 4ZZ -0.76269 -0.32063 0.52724 0.98063 0.52227 81 4XY -0.01172 -0.00351 0.02673 0.04979 0.03232 82 4XZ -0.01774 -0.06142 -0.00856 0.06504 0.00610 83 4YZ 0.00492 -0.02032 -0.00692 -0.00395 -0.00793 84 10 H 1S 0.09948 0.01252 -0.08138 -0.07068 -0.08978 85 2S -0.18711 -0.17308 0.01697 0.20763 0.13779 86 11 C 1S -0.19127 -0.07294 0.14514 0.25606 -0.11728 87 2S 1.22993 0.54238 -0.63418 -1.31200 0.92445 88 2PX -0.05212 -0.01536 0.00530 0.01110 -0.03725 89 2PY 0.06978 0.06631 0.00610 -0.03745 -0.08666 90 2PZ -0.03585 -0.00413 0.04879 0.08650 -0.03166 91 3S 0.46824 -0.12393 -0.41181 -1.23972 0.31258 92 3PX 0.05227 -0.27427 0.01890 0.01938 0.32879 93 3PY -0.03746 -0.04791 -0.18476 0.09220 -0.03804 94 3PZ -0.00178 -0.29387 -0.16514 -0.24530 -0.02442 95 4XX -0.77659 -0.32333 0.50710 0.99864 -0.55704 96 4YY -0.69138 -0.27486 0.44729 0.87450 -0.63836 97 4ZZ -0.76239 -0.32057 0.52725 0.98352 -0.51704 98 4XY 0.01168 0.00347 -0.02672 -0.04990 0.03209 99 4XZ -0.01764 -0.06144 -0.00856 0.06512 -0.00579 100 4YZ -0.00493 0.02028 0.00693 0.00404 -0.00786 101 12 H 1S 0.09945 0.01253 -0.08136 -0.07113 0.08940 102 2S -0.18676 -0.17301 0.01695 0.20850 -0.13674 103 13 H 1S 0.06191 0.03233 0.03186 0.04745 0.07635 104 2S -0.09586 -0.01850 0.01565 -0.11226 0.06899 105 14 H 1S 0.06189 0.03234 0.03188 0.04786 -0.07609 106 2S -0.09566 -0.01854 0.01558 -0.11181 -0.06962 107 15 C 1S -0.19905 0.26093 -0.08459 -0.04488 -0.23413 108 2S 1.36000 -1.42323 0.52572 0.30668 1.44070 109 2PX -0.01079 0.10547 -0.01642 0.01681 -0.05123 110 2PY 0.05855 -0.05464 0.03045 -0.00748 -0.17051 111 2PZ 0.00893 0.06998 0.00806 0.04122 -0.00994 112 3S 0.35672 -1.13001 0.30782 -0.08079 0.43187 113 3PX -0.04289 -0.24742 0.00216 -0.07850 -0.22279 114 3PY -0.02060 0.03247 -0.08960 0.01347 0.12366 115 3PZ -0.06990 -0.16178 -0.04675 -0.08549 -0.35848 116 4XX -0.78710 1.01446 -0.31978 -0.14863 -0.89795 117 4YY -0.73397 0.88732 -0.30690 -0.16090 -1.13807 118 4ZZ -0.78817 1.02357 -0.33936 -0.17110 -0.89973 119 4XY 0.00315 -0.02558 0.00046 -0.02797 0.02954 120 4XZ -0.01734 0.02811 -0.01101 0.00845 -0.00804 121 4YZ -0.00189 -0.03107 -0.00868 -0.04184 -0.00223 122 16 H 1S 0.08718 -0.09945 0.02931 0.04016 0.06165 123 2S -0.18569 0.14602 -0.12022 -0.08974 -0.28270 124 17 C 1S -0.19903 0.26091 -0.08460 -0.04595 0.23397 125 2S 1.36005 -1.42311 0.52570 0.31345 -1.43947 126 2PX -0.01081 0.10547 -0.01640 0.01658 0.05138 127 2PY -0.05857 0.05472 -0.03044 0.00832 -0.17043 128 2PZ 0.00893 0.06995 0.00809 0.04120 0.01031 129 3S 0.35571 -1.12983 0.30816 -0.08033 -0.43271 130 3PX -0.04321 -0.24736 0.00228 -0.08004 0.22223 131 3PY 0.02096 -0.03265 0.08944 -0.01359 0.12387 132 3PZ -0.07016 -0.16171 -0.04672 -0.08771 0.35787 133 4XX -0.78708 1.01437 -0.31977 -0.15276 0.89746 134 4YY -0.73396 0.88728 -0.30688 -0.16612 1.13748 135 4ZZ -0.78813 1.02347 -0.33939 -0.17526 0.89915 136 4XY -0.00318 0.02563 -0.00045 0.02784 0.02970 137 4XZ -0.01739 0.02810 -0.01099 0.00839 0.00808 138 4YZ 0.00181 0.03120 0.00867 0.04188 -0.00217 139 18 H 1S 0.08717 -0.09943 0.02932 0.04042 -0.06147 140 2S -0.18579 0.14604 -0.12018 -0.09126 0.28224 141 19 O 1S -0.01886 -0.09700 0.06212 -0.11362 0.05491 142 2S -0.04186 -0.20543 -0.03594 -0.09095 0.03423 143 2PX -0.03448 -0.00222 0.04233 0.04611 -0.02256 144 2PY -0.00358 -0.02744 0.05073 -0.07981 0.03079 145 2PZ -0.03322 -0.00117 0.03426 0.01608 -0.02035 146 3S 0.27574 1.47906 -0.67488 1.52674 -0.68043 147 3PX -0.02094 -0.14855 0.04658 -0.11342 -0.04107 148 3PY 0.10396 0.36502 0.07372 0.10074 -0.06006 149 3PZ 0.01870 -0.05689 0.08283 0.00385 0.00979 150 4XX -0.00385 -0.26633 0.16907 -0.44090 0.23124 151 4YY -0.07082 -0.25350 0.41469 -0.46505 0.18733 152 4ZZ -0.03485 -0.31350 0.17549 -0.43574 0.19780 153 4XY -0.04937 -0.01880 0.14317 -0.01997 -0.03242 154 4XZ 0.06878 0.07569 0.01339 -0.13472 0.04341 155 4YZ -0.02814 0.01155 0.14873 -0.02485 -0.02482 156 20 O 1S -0.01910 -0.09693 0.06221 -0.11337 -0.05556 157 2S -0.04222 -0.20534 -0.03581 -0.09090 -0.03486 158 2PX -0.03445 -0.00226 0.04231 0.04597 0.02282 159 2PY 0.00366 0.02740 -0.05075 0.07968 0.03124 160 2PZ -0.03323 -0.00118 0.03428 0.01595 0.02043 161 3S 0.27894 1.47824 -0.67604 1.52399 0.68934 162 3PX -0.02144 -0.14833 0.04676 -0.11383 0.04036 163 3PY -0.10448 -0.36496 -0.07351 -0.10055 -0.06082 164 3PZ 0.01846 -0.05673 0.08291 0.00382 -0.00977 165 4XX -0.00457 -0.26610 0.16946 -0.43978 -0.23370 166 4YY -0.07151 -0.25326 0.41484 -0.46417 -0.18993 167 4ZZ -0.03564 -0.31324 0.17589 -0.43487 -0.20028 168 4XY 0.04952 0.01880 -0.14327 0.02015 -0.03236 169 4XZ 0.06891 0.07567 0.01345 -0.13446 -0.04407 170 4YZ 0.02822 -0.01155 -0.14882 0.02496 -0.02475 171 21 C 1S 0.06725 -0.05280 -0.40593 0.21155 0.00050 172 2S -0.25831 0.37100 2.24818 -1.34971 -0.00323 173 2PX 0.00837 0.05117 0.11163 -0.04493 -0.00009 174 2PY -0.00002 0.00002 0.00004 -0.00002 0.00151 175 2PZ 0.00505 0.06354 0.10705 -0.04135 -0.00008 176 3S -0.67849 -0.51203 2.05273 -1.32876 -0.00341 177 3PX 0.13196 0.20290 -0.09313 -0.02952 -0.00004 178 3PY -0.00009 0.00009 0.00003 0.00037 -0.14475 179 3PZ 0.09212 0.13862 -0.02568 -0.04792 -0.00009 180 4XX 0.21284 -0.22457 -1.53740 0.88470 0.00210 181 4YY 0.23200 -0.21322 -1.73831 0.98697 0.00236 182 4ZZ 0.22389 -0.24392 -1.56215 0.85077 0.00201 183 4XY -0.00002 0.00000 0.00004 0.00001 -0.00710 184 4XZ -0.03895 -0.03609 -0.03270 0.07873 0.00020 185 4YZ -0.00004 0.00000 0.00004 -0.00001 -0.00642 186 22 H 1S 0.00424 0.05875 0.08712 -0.02327 -0.00003 187 2S 0.07080 -0.04076 -0.42367 0.27739 0.00069 188 23 H 1S 0.00038 0.06945 0.08061 -0.02109 -0.00003 189 2S 0.13002 0.03733 -0.44946 0.33237 0.00086 186 187 188 189 V V V V Eigenvalues -- 4.44857 4.48934 4.64962 4.87447 1 1 C 1S 0.16803 0.21039 -0.29789 0.02104 2 2S -0.86779 -1.00699 1.24080 -0.07128 3 2PX -0.01014 -0.02446 -0.02141 -0.03684 4 2PY 0.02348 -0.03248 0.02926 0.01347 5 2PZ -0.07699 -0.03350 0.10516 0.09485 6 3S -1.27618 -1.69170 2.92558 -2.19368 7 3PX 0.00810 0.11111 0.25121 0.69980 8 3PY -0.12511 0.16545 -0.45996 0.13026 9 3PZ 0.23334 0.09165 -0.38964 0.65230 10 4XX 0.64218 0.75567 -1.00223 0.04237 11 4YY 0.57661 0.86620 -1.18721 0.08409 12 4ZZ 0.75209 0.74057 -1.07436 0.10633 13 4XY -0.02895 -0.02894 0.00101 -0.03450 14 4XZ 0.05157 -0.00087 -0.01518 0.05018 15 4YZ -0.09796 -0.01055 0.07552 -0.09364 16 2 C 1S -0.31022 0.01773 0.06330 -0.39728 17 2S 1.68124 -0.20927 -0.63543 0.86951 18 2PX 0.01693 -0.06183 -0.02303 -0.03926 19 2PY 0.09742 -0.04330 -0.02358 0.23825 20 2PZ 0.00160 -0.06095 -0.02870 0.00251 21 3S 2.08483 -0.18165 -0.58283 5.57544 22 3PX 0.10558 0.23114 0.07547 0.02218 23 3PY -0.20666 0.16625 0.01713 -2.17149 24 3PZ 0.09645 0.15226 -0.18171 0.16738 25 4XX -1.20506 0.20771 0.35220 -1.24846 26 4YY -1.18920 0.11256 0.29725 -1.23884 27 4ZZ -1.30370 0.06114 0.44326 -1.26346 28 4XY -0.03526 0.04982 -0.04072 -0.05452 29 4XZ -0.10802 0.04980 0.03873 -0.08150 30 4YZ 0.01141 0.09007 -0.02052 -0.02982 31 3 C 1S -0.31018 -0.01757 -0.06325 0.39728 32 2S 1.68129 0.20826 0.63529 -0.86955 33 2PX 0.01702 0.06183 0.02306 0.03926 34 2PY -0.09744 -0.04321 -0.02357 0.23820 35 2PZ 0.00172 0.06098 0.02871 -0.00267 36 3S 2.08442 0.18043 0.58255 -5.57538 37 3PX 0.10541 -0.23123 -0.07571 -0.02224 38 3PY 0.20665 0.16610 0.01754 -2.17111 39 3PZ 0.09626 -0.15260 0.18170 -0.16614 40 4XX -1.20510 -0.20701 -0.35209 1.24850 41 4YY -1.18914 -0.11185 -0.29710 1.23878 42 4ZZ -1.30360 -0.06044 -0.44308 1.26351 43 4XY 0.03523 0.04978 -0.04076 -0.05448 44 4XZ -0.10813 -0.04976 -0.03869 0.08157 45 4YZ -0.01142 0.09011 -0.02064 -0.02982 46 4 C 1S 0.16790 -0.21065 0.29790 -0.02106 47 2S -0.86715 1.00819 -1.24081 0.07132 48 2PX -0.01012 0.02443 0.02139 0.03683 49 2PY -0.02354 -0.03246 0.02922 0.01342 50 2PZ -0.07696 0.03362 -0.10519 -0.09484 51 3S -1.27502 1.69341 -2.92555 2.19385 52 3PX 0.00795 -0.11093 -0.25102 -0.69990 53 3PY 0.12533 0.16519 -0.45989 0.12958 54 3PZ 0.23317 -0.09201 0.38996 -0.65228 55 4XX 0.64172 -0.75663 1.00223 -0.04243 56 4YY 0.57618 -0.86708 1.18731 -0.08425 57 4ZZ 0.75150 -0.74160 1.07430 -0.10631 58 4XY 0.02900 -0.02892 0.00097 -0.03454 59 4XZ 0.05157 0.00086 0.01515 -0.05015 60 4YZ 0.09807 -0.01051 0.07543 -0.09367 61 5 H 1S -0.01868 -0.00392 -0.06362 0.04790 62 2S 0.21770 0.17478 -0.41156 -0.18186 63 6 H 1S -0.01388 0.00442 0.00312 0.14581 64 2S 0.13804 0.27338 -0.14871 0.16921 65 7 H 1S -0.01871 0.00395 0.06360 -0.04796 66 2S 0.21766 -0.17530 0.41160 0.18185 67 8 H 1S -0.01388 -0.00435 -0.00315 -0.14580 68 2S 0.13782 -0.27350 0.14867 -0.16922 69 9 C 1S 0.00642 0.17844 0.24155 0.21131 70 2S 0.16478 -0.98199 -0.91661 -0.15196 71 2PX -0.00814 0.01939 -0.00518 -0.08696 72 2PY 0.00335 -0.09664 -0.10298 -0.04910 73 2PZ -0.01509 0.02685 0.11072 0.04972 74 3S -0.34629 -1.01660 -3.28266 -5.19102 75 3PX 0.09590 0.41263 -0.36039 -0.33778 76 3PY -0.12761 0.07966 1.05904 1.23511 77 3PZ -0.04654 0.34416 -0.93850 -1.67688 78 4XX -0.07533 0.72334 0.85713 0.48344 79 4YY -0.01696 0.85098 0.97496 0.67519 80 4ZZ -0.02124 0.68727 0.83941 0.56721 81 4XY 0.01694 0.02066 -0.00861 -0.00885 82 4XZ 0.01708 0.07023 -0.00943 -0.01514 83 4YZ -0.00891 0.04283 0.04803 0.04242 84 10 H 1S 0.03108 0.03380 -0.07908 0.01541 85 2S 0.07599 0.31714 -0.14404 -0.19363 86 11 C 1S 0.00630 -0.17826 -0.24165 -0.21137 87 2S 0.16542 0.98111 0.91694 0.15210 88 2PX -0.00814 -0.01939 0.00525 0.08701 89 2PY -0.00342 -0.09664 -0.10311 -0.04916 90 2PZ -0.01509 -0.02673 -0.11073 -0.04974 91 3S -0.34545 1.01568 3.28346 5.19114 92 3PX 0.09545 -0.41282 0.36035 0.33765 93 3PY 0.12753 0.07936 1.05964 1.23621 94 3PZ -0.04687 -0.34451 0.93853 1.67661 95 4XX -0.07581 -0.72263 -0.85750 -0.48360 96 4YY -0.01752 -0.85034 -0.97522 -0.67531 97 4ZZ -0.02171 -0.68661 -0.83981 -0.56744 98 4XY -0.01691 0.02064 -0.00855 -0.00885 99 4XZ 0.01702 -0.07024 0.00946 0.01513 100 4YZ 0.00895 0.04288 0.04809 0.04251 101 12 H 1S 0.03101 -0.03386 0.07911 -0.01534 102 2S 0.07572 -0.31714 0.14414 0.19376 103 13 H 1S 0.05469 0.03349 0.00484 -0.08315 104 2S -0.29991 0.04607 -0.07276 -0.13410 105 14 H 1S 0.05467 -0.03348 -0.00479 0.08324 106 2S -0.29994 -0.04588 0.07296 0.13433 107 15 C 1S 0.04292 0.24215 0.03737 -0.11025 108 2S -0.21280 -1.19010 -0.29998 0.33674 109 2PX 0.09763 0.08939 0.01814 -0.05855 110 2PY -0.08010 0.11218 0.02024 0.02652 111 2PZ 0.08315 0.06547 0.01299 -0.07671 112 3S -0.59636 -2.23752 -0.13862 3.99581 113 3PX -0.15498 -0.42193 0.08793 1.25022 114 3PY 0.05329 -0.47962 0.09233 0.81500 115 3PZ -0.11888 -0.33603 0.07149 1.24647 116 4XX 0.21955 0.88220 0.17575 -0.40037 117 4YY 0.18410 1.09640 0.25487 -0.47319 118 4ZZ 0.22515 0.90356 0.16783 -0.40678 119 4XY -0.10512 -0.05593 -0.05224 0.12981 120 4XZ 0.07645 0.02438 0.04122 -0.07588 121 4YZ -0.07636 -0.05269 0.00124 0.11048 122 16 H 1S 0.00534 -0.07284 -0.00564 0.04271 123 2S 0.02415 0.06613 0.11383 0.30466 124 17 C 1S 0.04267 -0.24222 -0.03736 0.11022 125 2S -0.21144 1.19047 0.29995 -0.33661 126 2PX 0.09752 -0.08947 -0.01816 0.05850 127 2PY 0.08031 0.11207 0.02021 0.02657 128 2PZ 0.08305 -0.06559 -0.01300 0.07666 129 3S -0.59459 2.23793 0.13848 -3.99606 130 3PX -0.15478 0.42203 -0.08800 -1.25028 131 3PY -0.05381 -0.47934 0.09233 0.81396 132 3PZ -0.11876 0.33641 -0.07171 -1.24713 133 4XX 0.21856 -0.88248 -0.17570 0.40023 134 4YY 0.18301 -1.09675 -0.25485 0.47325 135 4ZZ 0.22411 -0.90381 -0.16783 0.40651 136 4XY 0.10511 -0.05599 -0.05227 0.12984 137 4XZ 0.07634 -0.02440 -0.04121 0.07575 138 4YZ 0.07637 -0.05258 0.00129 0.11045 139 18 H 1S 0.00541 0.07287 0.00563 -0.04267 140 2S 0.02399 -0.06621 -0.11390 -0.30468 141 19 O 1S 0.02247 0.02121 0.07056 0.15859 142 2S 0.01410 -0.04400 0.13008 0.41043 143 2PX 0.00744 -0.03172 -0.02764 -0.06406 144 2PY 0.01812 0.02820 0.03203 0.06994 145 2PZ 0.01784 -0.00970 -0.01484 -0.00947 146 3S -0.30173 -0.07492 -1.41526 -3.01476 147 3PX -0.05699 -0.15170 0.21154 0.68386 148 3PY -0.08103 0.00427 -0.18158 -0.45742 149 3PZ -0.09220 -0.14391 0.03790 0.20506 150 4XX 0.09223 0.15329 0.24715 0.44279 151 4YY 0.09751 0.07871 0.24833 0.51738 152 4ZZ 0.06836 0.10285 0.25777 0.55340 153 4XY 0.02037 -0.06395 -0.02896 0.03262 154 4XZ 0.02571 0.09103 0.09143 -0.00222 155 4YZ 0.01580 -0.05790 -0.02232 -0.00449 156 20 O 1S 0.02243 -0.02138 -0.07039 -0.15853 157 2S 0.01409 0.04374 -0.12974 -0.41032 158 2PX 0.00748 0.03176 0.02757 0.06400 159 2PY -0.01806 0.02831 0.03196 0.06993 160 2PZ 0.01785 0.00968 0.01485 0.00947 161 3S -0.30136 0.07741 1.41272 3.01407 162 3PX -0.05695 0.15152 -0.21125 -0.68361 163 3PY 0.08091 0.00393 -0.18108 -0.45743 164 3PZ -0.09212 0.14403 -0.03796 -0.20502 165 4XX 0.09203 -0.15384 -0.24659 -0.44264 166 4YY 0.09735 -0.07937 -0.24785 -0.51722 167 4ZZ 0.06820 -0.10343 -0.25718 -0.55318 168 4XY -0.02041 -0.06396 -0.02902 0.03263 169 4XZ 0.02567 -0.09109 -0.09139 0.00222 170 4YZ -0.01585 -0.05794 -0.02231 -0.00449 171 21 C 1S -0.08861 0.00009 -0.00002 0.00002 172 2S 0.39732 -0.00046 0.00009 -0.00003 173 2PX 0.04050 -0.00001 -0.00002 -0.00002 174 2PY -0.00002 -0.01241 -0.02390 -0.07389 175 2PZ -0.00769 0.00002 -0.00003 0.00000 176 3S 0.79364 -0.00104 0.00079 0.00004 177 3PX -0.21547 0.00022 -0.00016 0.00007 178 3PY -0.00008 -0.15138 -0.07412 -0.10266 179 3PZ 0.06602 0.00001 -0.00005 0.00000 180 4XX -0.33194 0.00034 -0.00008 0.00005 181 4YY -0.33333 0.00039 -0.00011 0.00004 182 4ZZ -0.31756 0.00032 -0.00007 0.00007 183 4XY 0.00001 0.01474 -0.01884 0.00690 184 4XZ 0.00227 0.00001 0.00001 0.00000 185 4YZ 0.00000 -0.00053 -0.02229 -0.04362 186 22 H 1S 0.02021 0.00000 -0.00003 -0.00001 187 2S -0.02660 0.00008 -0.00004 -0.00003 188 23 H 1S -0.02610 0.00004 -0.00006 -0.00001 189 2S -0.23879 0.00026 -0.00013 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05092 2 2S -0.05341 0.30682 3 2PX -0.00089 0.00094 0.41187 4 2PY -0.00199 0.00122 0.00499 0.38125 5 2PZ -0.00339 0.00249 -0.00313 0.00574 0.38895 6 3S -0.18586 0.27976 -0.00647 -0.00794 -0.02478 7 3PX -0.00226 0.00385 0.18595 0.00355 0.00070 8 3PY 0.00044 0.00254 -0.00075 0.17353 0.00966 9 3PZ -0.00163 0.00937 0.00744 0.00608 0.17987 10 4XX -0.01787 0.00019 0.01071 0.01030 0.01116 11 4YY -0.01551 -0.00514 0.00057 -0.01508 -0.00102 12 4ZZ -0.01630 -0.00351 -0.01052 0.00819 -0.00581 13 4XY -0.00056 0.00106 0.01582 0.00030 -0.00039 14 4XZ 0.00050 -0.00110 0.01495 0.00053 -0.01186 15 4YZ -0.00140 0.00269 0.00003 0.00070 0.01284 16 2 C 1S 0.01252 -0.02336 0.01708 -0.02347 0.06433 17 2S -0.02297 0.03914 -0.03372 0.04862 -0.13742 18 2PX -0.02143 0.04298 0.00052 0.02053 -0.10107 19 2PY 0.02954 -0.05543 0.02744 -0.03147 0.12199 20 2PZ -0.05186 0.10799 -0.08299 0.11032 -0.23463 21 3S -0.00158 0.01521 -0.03856 0.03616 -0.11067 22 3PX -0.00447 0.01064 0.00012 0.00742 -0.03884 23 3PY 0.00707 -0.01663 0.00296 -0.01294 0.01880 24 3PZ -0.00575 0.02431 -0.01549 0.05081 -0.09080 25 4XX 0.00165 -0.00383 0.00730 -0.00064 0.00545 26 4YY 0.00169 -0.00346 0.00096 -0.00950 0.00365 27 4ZZ -0.00512 0.00885 -0.00570 0.00772 0.00067 28 4XY 0.00133 -0.00249 -0.00081 0.00065 0.00406 29 4XZ -0.00200 0.00368 0.00911 0.00272 -0.00359 30 4YZ 0.00340 -0.00663 0.00319 0.00440 0.00853 31 3 C 1S -0.00202 0.00459 -0.00180 -0.01024 -0.00336 32 2S 0.00420 -0.00918 0.00336 0.02612 0.01374 33 2PX 0.00310 -0.00431 0.00565 0.00235 0.00369 34 2PY 0.00914 -0.01814 0.00361 0.03529 0.00754 35 2PZ 0.00489 -0.01663 0.00159 0.03067 0.02387 36 3S 0.00385 -0.00945 0.01294 0.02808 -0.00624 37 3PX 0.00368 -0.00479 -0.00201 0.00942 0.01452 38 3PY 0.00397 -0.00900 0.00016 0.01240 -0.02513 39 3PZ 0.00182 -0.00699 -0.00415 0.02231 0.02494 40 4XX 0.00030 -0.00104 0.00016 0.00101 0.00235 41 4YY -0.00148 0.00319 -0.00053 -0.00818 -0.00101 42 4ZZ 0.00048 -0.00116 0.00018 0.00393 0.00006 43 4XY -0.00034 0.00074 0.00001 -0.00173 -0.00056 44 4XZ 0.00008 -0.00026 -0.00082 0.00099 -0.00056 45 4YZ -0.00110 0.00198 -0.00032 -0.00724 -0.00107 46 4 C 1S 0.01015 -0.01940 0.00025 0.06234 0.00366 47 2S -0.01940 0.03034 -0.00109 -0.12842 -0.00764 48 2PX 0.00028 -0.00114 -0.00075 -0.00191 0.00493 49 2PY -0.06233 0.12841 0.00204 -0.31488 -0.00202 50 2PZ 0.00370 -0.00771 0.00493 0.00220 0.00695 51 3S 0.00627 0.00956 0.00449 -0.12580 -0.00420 52 3PX 0.00052 -0.00150 -0.00513 -0.00283 -0.00110 53 3PY -0.01397 0.04158 0.00016 -0.14639 0.01483 54 3PZ 0.00321 -0.00963 -0.00072 -0.00204 -0.00677 55 4XX 0.00206 -0.00506 -0.00024 0.00708 0.00043 56 4YY -0.00682 0.01180 -0.00036 -0.00827 0.00047 57 4ZZ 0.00208 -0.00477 0.00063 0.00813 0.00081 58 4XY 0.00001 -0.00002 0.01155 0.00034 -0.00029 59 4XZ -0.00011 0.00018 -0.00064 0.00060 0.00059 60 4YZ -0.00031 0.00030 -0.00043 0.00008 0.01048 61 5 H 1S -0.05306 0.10305 0.24403 0.09291 0.06750 62 2S -0.00471 0.02008 0.21322 0.07589 0.05575 63 6 H 1S -0.05287 0.10195 -0.18027 0.08047 0.17915 64 2S -0.00700 0.02105 -0.16495 0.06623 0.15930 65 7 H 1S 0.00761 -0.01999 -0.02273 0.02938 -0.00278 66 2S 0.00792 -0.01755 -0.04409 0.05180 -0.00224 67 8 H 1S 0.00840 -0.02009 0.01884 0.02734 -0.01615 68 2S 0.01010 -0.02085 0.03499 0.05263 -0.02230 69 9 C 1S -0.00160 0.00237 0.00275 -0.00037 -0.00219 70 2S 0.00232 -0.00724 -0.00838 -0.00112 0.01167 71 2PX -0.00601 0.01600 0.01449 -0.00148 -0.01969 72 2PY 0.00138 -0.00411 -0.00285 0.00184 0.00129 73 2PZ 0.00521 -0.01806 -0.01389 -0.00169 0.01864 74 3S 0.00606 -0.00124 -0.00167 0.00812 -0.01872 75 3PX -0.00470 0.01725 0.02393 -0.00043 -0.03173 76 3PY 0.00098 -0.01047 -0.00749 -0.00130 0.02064 77 3PZ 0.00664 -0.00698 -0.00779 0.00013 0.00120 78 4XX -0.00063 0.00056 0.00092 -0.00003 -0.00036 79 4YY 0.00003 -0.00028 -0.00017 -0.00039 0.00086 80 4ZZ -0.00062 0.00051 0.00050 -0.00048 -0.00154 81 4XY 0.00037 -0.00055 0.00007 0.00037 0.00068 82 4XZ 0.00066 -0.00101 -0.00114 -0.00007 0.00209 83 4YZ -0.00023 0.00046 -0.00049 -0.00025 -0.00104 84 10 H 1S 0.00045 0.00109 0.00160 0.00109 -0.00103 85 2S 0.00048 0.00573 0.00505 -0.00099 -0.00801 86 11 C 1S -0.00135 0.00331 0.00010 -0.00131 -0.00447 87 2S 0.00251 -0.00446 -0.00034 0.00181 0.00621 88 2PX -0.00749 0.01643 -0.00553 -0.00836 -0.02316 89 2PY -0.00026 0.00226 -0.00293 -0.00295 0.00041 90 2PZ 0.00676 -0.01383 0.00339 0.00671 0.01780 91 3S 0.00524 -0.02179 -0.00053 0.00382 0.04388 92 3PX -0.00501 0.00780 -0.01194 -0.01242 -0.01015 93 3PY -0.00098 -0.00160 -0.00919 -0.00418 0.00923 94 3PZ 0.00472 -0.01516 0.00205 0.00048 0.02306 95 4XX 0.00003 0.00002 -0.00010 0.00020 -0.00037 96 4YY -0.00008 0.00002 -0.00039 -0.00053 0.00052 97 4ZZ -0.00049 0.00104 0.00049 -0.00051 -0.00123 98 4XY -0.00020 0.00069 0.00069 0.00008 -0.00080 99 4XZ -0.00001 -0.00019 -0.00064 -0.00001 0.00047 100 4YZ 0.00011 -0.00086 -0.00045 -0.00028 0.00108 101 12 H 1S -0.00132 0.00099 -0.00111 -0.00171 -0.00124 102 2S -0.00232 0.00125 -0.00626 -0.00757 -0.00090 103 13 H 1S -0.00717 0.01458 -0.00151 -0.03618 -0.00433 104 2S -0.00907 0.01876 -0.00483 -0.06046 -0.01992 105 14 H 1S 0.01166 -0.02374 0.00668 -0.03132 0.03241 106 2S 0.01409 -0.02635 0.01507 -0.05914 0.06670 107 15 C 1S -0.00267 0.00479 -0.00207 -0.00390 -0.00786 108 2S 0.00503 -0.00883 0.00443 0.00857 0.01255 109 2PX 0.00128 0.00214 -0.00674 0.02848 -0.01134 110 2PY 0.00375 -0.00681 0.00763 -0.01160 0.02368 111 2PZ 0.00577 -0.01508 0.00880 0.00382 0.02036 112 3S 0.01091 -0.02105 0.01310 0.01908 0.07872 113 3PX 0.00010 0.00217 -0.00581 0.01993 0.00220 114 3PY 0.00349 -0.00598 0.01726 -0.00707 0.02450 115 3PZ 0.00343 -0.00989 0.00097 -0.00330 0.03397 116 4XX 0.00000 0.00002 0.00032 0.00082 -0.00066 117 4YY -0.00020 0.00036 0.00066 -0.00190 0.00059 118 4ZZ -0.00037 0.00057 -0.00085 0.00047 -0.00074 119 4XY 0.00004 -0.00040 -0.00037 0.00034 0.00159 120 4XZ 0.00009 -0.00017 -0.00006 0.00073 0.00000 121 4YZ 0.00021 -0.00066 0.00122 -0.00083 0.00020 122 16 H 1S -0.00090 0.00147 0.00009 -0.00103 -0.00298 123 2S -0.00047 -0.00004 0.00382 -0.00097 0.00411 124 17 C 1S -0.00300 0.00650 -0.00839 0.00131 -0.01208 125 2S 0.00562 -0.01505 0.02186 -0.00318 0.03132 126 2PX 0.00514 -0.01443 -0.00069 -0.00227 0.04903 127 2PY 0.00156 -0.00593 0.01088 0.00421 0.00704 128 2PZ 0.01145 -0.02805 0.03289 -0.00688 0.02308 129 3S 0.00523 -0.00898 0.02770 0.00918 0.00219 130 3PX 0.00086 0.00033 -0.00836 0.00779 0.01027 131 3PY 0.00403 -0.00850 0.02936 0.00648 0.03196 132 3PZ 0.00805 -0.01521 0.02849 -0.00236 -0.00730 133 4XX -0.00046 0.00036 -0.00027 0.00009 -0.00133 134 4YY 0.00081 -0.00158 0.00138 -0.00124 0.00397 135 4ZZ -0.00156 0.00302 -0.00377 0.00209 -0.00733 136 4XY 0.00079 -0.00173 0.00102 -0.00250 0.00401 137 4XZ -0.00073 0.00157 -0.00129 0.00115 -0.00608 138 4YZ 0.00027 -0.00069 0.00014 0.00024 0.00074 139 18 H 1S -0.00710 0.01561 -0.01137 0.01105 -0.03376 140 2S -0.00909 0.02150 -0.02681 0.01591 -0.06650 141 19 O 1S 0.00035 -0.00090 -0.00001 0.00021 0.00074 142 2S -0.00036 0.00121 0.00059 -0.00149 -0.00001 143 2PX 0.00404 -0.00894 0.00208 -0.00085 0.00993 144 2PY 0.00108 -0.00204 -0.00350 0.00314 0.00004 145 2PZ -0.00486 0.01105 0.00420 -0.00133 -0.00777 146 3S -0.00302 0.00783 -0.00132 0.00365 -0.01229 147 3PX 0.00391 -0.00956 0.00211 -0.00073 0.01197 148 3PY 0.00036 -0.00118 -0.00402 0.00359 -0.00176 149 3PZ -0.00479 0.00937 0.00351 -0.00254 -0.00680 150 4XX 0.00039 -0.00038 0.00086 -0.00007 0.00102 151 4YY 0.00020 -0.00039 -0.00015 -0.00010 0.00069 152 4ZZ 0.00013 0.00006 -0.00014 -0.00042 -0.00005 153 4XY 0.00012 -0.00032 0.00017 0.00007 0.00049 154 4XZ -0.00004 0.00003 -0.00017 -0.00007 -0.00004 155 4YZ -0.00012 0.00006 -0.00007 -0.00019 0.00002 156 20 O 1S -0.00055 0.00098 0.00447 0.00124 -0.00164 157 2S 0.00228 -0.00251 -0.00961 -0.00340 0.00099 158 2PX -0.00379 0.01216 0.01821 0.00614 -0.00593 159 2PY 0.00114 0.00118 -0.00506 -0.00452 -0.00074 160 2PZ 0.00311 -0.00876 -0.02211 -0.00844 -0.00282 161 3S -0.00116 -0.00487 -0.02701 -0.00435 0.01799 162 3PX -0.00096 0.00699 0.01208 0.00447 -0.00653 163 3PY 0.00086 0.00247 0.00198 -0.00335 -0.00534 164 3PZ 0.00116 -0.00346 -0.01266 -0.00584 -0.00685 165 4XX 0.00046 -0.00072 -0.00018 -0.00039 0.00000 166 4YY 0.00040 -0.00041 -0.00023 0.00003 -0.00064 167 4ZZ 0.00021 0.00056 0.00142 0.00010 -0.00159 168 4XY 0.00008 -0.00060 -0.00078 -0.00045 0.00066 169 4XZ 0.00030 -0.00048 -0.00179 -0.00033 0.00045 170 4YZ -0.00031 0.00067 0.00146 0.00046 0.00005 171 21 C 1S -0.00065 0.00136 0.00329 0.00005 0.00042 172 2S 0.00156 -0.00372 -0.00906 0.00032 -0.00083 173 2PX -0.00189 0.00416 0.00787 -0.00096 0.00238 174 2PY -0.00001 -0.00041 -0.00185 0.00005 -0.00246 175 2PZ 0.00280 -0.00422 -0.01833 -0.00433 -0.00495 176 3S 0.00356 -0.00478 -0.01118 -0.00019 -0.00240 177 3PX 0.00052 -0.00167 -0.00734 0.00476 0.00092 178 3PY -0.00086 0.00110 0.00495 0.00071 -0.00067 179 3PZ 0.00189 -0.00206 -0.01919 -0.00415 -0.00710 180 4XX -0.00032 0.00025 0.00064 -0.00036 0.00001 181 4YY -0.00006 0.00027 0.00022 -0.00026 -0.00012 182 4ZZ 0.00026 -0.00041 -0.00038 0.00035 -0.00005 183 4XY -0.00015 0.00060 0.00009 0.00014 -0.00029 184 4XZ 0.00001 -0.00004 -0.00050 -0.00006 0.00002 185 4YZ 0.00031 -0.00062 -0.00027 -0.00019 0.00046 186 22 H 1S -0.00148 0.00243 0.00373 -0.00104 0.00045 187 2S -0.00291 0.00563 0.00934 -0.00523 -0.00186 188 23 H 1S 0.00270 -0.00473 -0.00804 0.00102 -0.00060 189 2S -0.00010 -0.00130 0.01067 0.00203 0.00672 6 7 8 9 10 6 3S 0.30209 7 3PX -0.00137 0.08585 8 3PY -0.00729 0.00186 0.08589 9 3PZ -0.00699 0.00654 0.00766 0.09073 10 4XX -0.00035 0.00491 0.00456 0.00529 0.00113 11 4YY -0.00513 0.00020 -0.00601 -0.00086 -0.00033 12 4ZZ -0.00016 -0.00477 0.00318 -0.00239 -0.00017 13 4XY 0.00117 0.00724 -0.00004 0.00023 0.00040 14 4XZ -0.00236 0.00665 -0.00025 -0.00508 0.00023 15 4YZ 0.00251 0.00016 0.00092 0.00611 0.00042 16 2 C 1S 0.00258 0.00270 -0.00571 0.01309 0.00197 17 2S 0.02396 -0.01328 0.01146 -0.04403 -0.00450 18 2PX 0.09359 -0.00002 0.01356 -0.04350 -0.00735 19 2PY -0.11177 0.01601 0.00265 0.05769 0.00167 20 2PZ 0.08689 -0.03734 0.05334 -0.11720 -0.00376 21 3S 0.00025 -0.01153 0.00987 -0.02321 -0.00464 22 3PX 0.04852 -0.00164 0.00132 -0.01621 -0.00411 23 3PY -0.02852 -0.00036 -0.00474 0.00273 -0.00008 24 3PZ -0.00061 -0.00753 0.02376 -0.04788 0.00009 25 4XX -0.00365 0.00317 -0.00081 0.00129 0.00055 26 4YY -0.00685 0.00064 -0.00362 0.00257 -0.00029 27 4ZZ 0.01172 -0.00266 0.00391 -0.00033 0.00004 28 4XY -0.00382 -0.00044 -0.00012 0.00239 0.00017 29 4XZ 0.00373 0.00422 0.00107 -0.00117 0.00026 30 4YZ -0.00654 0.00139 0.00183 0.00426 0.00039 31 3 C 1S -0.00082 0.00044 -0.00685 0.00016 -0.00043 32 2S -0.01381 0.00407 0.01928 0.00715 0.00104 33 2PX -0.04768 0.00897 0.00923 0.01327 0.00160 34 2PY -0.07650 0.00859 0.05189 0.00332 0.00085 35 2PZ 0.00220 -0.00186 0.01856 0.01588 -0.00003 36 3S -0.01020 0.00772 0.01837 -0.00340 0.00059 37 3PX -0.04237 0.00407 0.01155 0.01372 0.00185 38 3PY -0.02365 0.00201 0.01565 -0.01143 -0.00079 39 3PZ 0.01384 -0.00494 0.00894 0.01345 -0.00002 40 4XX -0.00084 0.00010 0.00038 0.00078 0.00012 41 4YY 0.00541 -0.00059 -0.00566 0.00003 -0.00023 42 4ZZ -0.00338 0.00022 0.00313 -0.00023 0.00006 43 4XY 0.00077 0.00018 -0.00045 -0.00014 -0.00006 44 4XZ -0.00033 -0.00058 0.00110 -0.00060 -0.00005 45 4YZ 0.00249 -0.00018 -0.00317 -0.00055 -0.00021 46 4 C 1S 0.00627 0.00051 0.01398 0.00321 0.00206 47 2S 0.00956 -0.00148 -0.04159 -0.00961 -0.00506 48 2PX 0.00445 -0.00514 -0.00011 -0.00074 -0.00023 49 2PY 0.12579 0.00288 -0.14640 0.00212 -0.00708 50 2PZ -0.00427 -0.00109 -0.01475 -0.00677 0.00044 51 3S -0.03255 0.00254 -0.03365 -0.00814 -0.00420 52 3PX 0.00252 -0.00533 -0.00179 -0.00276 -0.00048 53 3PY 0.03364 0.00181 -0.06475 0.00908 -0.00296 54 3PZ -0.00816 -0.00275 -0.00905 -0.00863 -0.00045 55 4XX -0.00420 -0.00048 0.00296 -0.00045 0.00013 56 4YY 0.01297 -0.00017 -0.00461 0.00072 -0.00014 57 4ZZ -0.00656 0.00073 0.00444 0.00071 0.00028 58 4XY 0.00016 0.00535 -0.00020 0.00024 0.00031 59 4XZ 0.00163 -0.00063 0.00052 0.00015 -0.00004 60 4YZ 0.00038 -0.00012 0.00010 0.00526 0.00030 61 5 H 1S 0.08095 0.11186 0.04144 0.03913 0.01148 62 2S -0.00679 0.09432 0.03001 0.02565 0.01043 63 6 H 1S 0.09108 -0.07909 0.04180 0.08293 0.00243 64 2S 0.01901 -0.07322 0.03400 0.07120 0.00131 65 7 H 1S -0.01940 -0.01474 0.01811 -0.00846 -0.00094 66 2S -0.00378 -0.02329 0.02464 -0.00582 -0.00070 67 8 H 1S -0.03336 0.00937 0.01271 -0.01225 0.00038 68 2S -0.03229 0.01822 0.02122 -0.01142 0.00188 69 9 C 1S 0.00255 0.00447 -0.00152 -0.00310 -0.00041 70 2S -0.00748 -0.00430 -0.00069 0.00600 0.00046 71 2PX 0.01136 0.01166 0.00822 -0.00175 0.00106 72 2PY 0.00173 -0.00523 0.00237 -0.00097 0.00006 73 2PZ -0.00090 0.00415 -0.00976 0.00681 -0.00134 74 3S 0.00820 -0.00074 0.00022 -0.00599 0.00009 75 3PX 0.00615 0.01151 0.00630 -0.01038 0.00074 76 3PY -0.01294 -0.00524 -0.00020 0.00826 0.00012 77 3PZ 0.00618 -0.00038 -0.00481 -0.00124 -0.00114 78 4XX 0.00265 0.00163 0.00104 0.00221 -0.00015 79 4YY -0.00173 -0.00055 -0.00030 -0.00003 0.00004 80 4ZZ 0.00032 -0.00056 -0.00096 -0.00250 0.00005 81 4XY -0.00252 0.00074 0.00040 0.00078 0.00009 82 4XZ -0.00127 -0.00019 -0.00011 0.00054 0.00012 83 4YZ 0.00140 -0.00029 -0.00086 -0.00121 -0.00013 84 10 H 1S -0.00629 -0.00653 0.00366 -0.00270 0.00098 85 2S -0.00090 -0.00370 0.00287 -0.00756 0.00068 86 11 C 1S 0.00485 -0.00199 0.00085 -0.00127 -0.00017 87 2S -0.00904 0.00102 -0.00100 0.00195 0.00043 88 2PX 0.04192 -0.01622 -0.00752 -0.01813 -0.00142 89 2PY -0.00883 -0.00246 -0.00146 0.00012 0.00011 90 2PZ -0.03613 0.00600 0.01049 0.01476 0.00137 91 3S -0.04200 0.00318 0.00215 0.02033 0.00139 92 3PX 0.02839 -0.01261 -0.00969 -0.00941 -0.00147 93 3PY -0.00535 -0.00702 -0.00077 0.00151 -0.00037 94 3PZ -0.03138 0.00618 0.00396 0.01530 0.00129 95 4XX -0.00109 -0.00048 0.00025 -0.00021 0.00000 96 4YY 0.00032 0.00016 -0.00050 0.00046 0.00000 97 4ZZ 0.00204 0.00013 -0.00008 -0.00077 -0.00004 98 4XY 0.00000 0.00060 0.00040 -0.00015 0.00007 99 4XZ 0.00124 -0.00079 -0.00020 -0.00018 -0.00003 100 4YZ 0.00020 0.00027 -0.00075 0.00029 -0.00007 101 12 H 1S 0.01424 0.00071 -0.00473 -0.00305 -0.00050 102 2S 0.01824 -0.00230 -0.00674 -0.00338 -0.00091 103 13 H 1S 0.04599 -0.00395 -0.03698 -0.00018 -0.00081 104 2S 0.05206 -0.00609 -0.04915 -0.00657 -0.00228 105 14 H 1S -0.06426 0.00613 -0.00753 0.02545 -0.00156 106 2S -0.06878 0.00961 -0.01768 0.03803 -0.00043 107 15 C 1S 0.01324 -0.00105 -0.00348 -0.00485 -0.00029 108 2S -0.02297 0.00171 0.00738 0.00736 0.00034 109 2PX -0.02356 -0.00052 0.02761 -0.00615 -0.00037 110 2PY -0.03018 0.00183 -0.00891 0.02433 -0.00022 111 2PZ -0.00944 0.00166 -0.00191 0.00451 0.00077 112 3S -0.06109 0.00819 0.01691 0.04098 0.00343 113 3PX -0.01894 -0.00075 0.01748 0.00211 0.00067 114 3PY -0.02946 0.00912 -0.00054 0.01699 0.00109 115 3PZ -0.00434 -0.00003 -0.00539 0.01556 0.00115 116 4XX -0.00152 0.00052 0.00108 -0.00033 0.00006 117 4YY 0.00205 -0.00004 -0.00223 0.00057 0.00000 118 4ZZ 0.00193 -0.00043 0.00055 -0.00069 -0.00005 119 4XY 0.00050 -0.00021 0.00015 0.00145 -0.00006 120 4XZ -0.00079 0.00014 0.00102 -0.00003 0.00003 121 4YZ -0.00335 0.00073 -0.00066 0.00060 0.00020 122 16 H 1S 0.00353 0.00130 0.00023 -0.00070 0.00044 123 2S -0.00168 0.00383 0.00067 0.00421 0.00114 124 17 C 1S 0.00759 -0.00454 0.00411 -0.00802 -0.00114 125 2S -0.01647 0.00903 -0.00872 0.01864 0.00235 126 2PX 0.00176 -0.00130 -0.00733 0.04076 -0.00086 127 2PY 0.01087 0.00744 0.00450 -0.00836 0.00219 128 2PZ -0.07810 0.01496 -0.02096 0.02262 0.00525 129 3S 0.01675 0.00631 -0.01092 -0.00610 0.00156 130 3PX 0.02532 -0.00640 0.00284 0.00785 -0.00185 131 3PY -0.02145 0.01540 0.00708 0.01123 0.00296 132 3PZ -0.03849 0.01190 -0.00932 -0.00484 0.00260 133 4XX 0.00276 -0.00006 -0.00007 -0.00042 -0.00019 134 4YY -0.00435 0.00070 0.00008 0.00203 0.00007 135 4ZZ 0.00350 -0.00170 0.00119 -0.00435 -0.00013 136 4XY -0.00172 0.00039 -0.00209 0.00270 0.00006 137 4XZ 0.00278 -0.00059 0.00025 -0.00305 -0.00013 138 4YZ -0.00356 0.00016 -0.00024 0.00127 0.00012 139 18 H 1S 0.04176 -0.00462 0.01303 -0.02991 -0.00119 140 2S 0.05147 -0.01220 0.01569 -0.04622 -0.00276 141 19 O 1S -0.00140 0.00066 0.00032 0.00119 0.00004 142 2S 0.00520 -0.00117 -0.00170 -0.00313 -0.00018 143 2PX -0.02578 0.00457 -0.00796 0.00206 0.00035 144 2PY -0.00376 -0.01137 0.00147 -0.00662 -0.00002 145 2PZ 0.01643 0.00984 0.00790 0.00189 -0.00015 146 3S 0.00764 -0.00274 0.00054 -0.01042 -0.00035 147 3PX -0.02367 0.00319 -0.00614 0.00362 0.00055 148 3PY -0.00329 -0.00885 0.00120 -0.00583 0.00000 149 3PZ 0.01702 0.00549 0.00421 -0.00021 -0.00026 150 4XX -0.00092 0.00070 0.00017 0.00061 0.00007 151 4YY -0.00005 -0.00042 -0.00011 0.00010 0.00001 152 4ZZ 0.00064 -0.00017 -0.00046 0.00006 -0.00005 153 4XY -0.00066 0.00030 -0.00028 0.00015 0.00001 154 4XZ 0.00026 -0.00021 -0.00025 -0.00019 -0.00001 155 4YZ 0.00011 0.00039 0.00016 0.00026 0.00000 156 20 O 1S 0.00837 0.00231 0.00265 0.00095 0.00014 157 2S -0.01855 -0.00415 -0.00504 -0.00118 -0.00029 158 2PX 0.01249 0.01344 0.01907 0.02775 -0.00092 159 2PY -0.03111 -0.01810 -0.00896 -0.01364 -0.00024 160 2PZ -0.02060 -0.03040 -0.03010 -0.04819 0.00025 161 3S -0.02748 -0.01420 -0.00734 0.00314 -0.00059 162 3PX 0.00874 0.01045 0.01351 0.01960 -0.00078 163 3PY -0.01881 -0.00959 -0.00612 -0.01100 -0.00013 164 3PZ -0.01342 -0.01982 -0.02008 -0.03600 0.00032 165 4XX -0.00045 -0.00034 -0.00079 -0.00089 -0.00003 166 4YY 0.00149 0.00081 0.00051 0.00054 -0.00002 167 4ZZ -0.00030 0.00048 0.00047 -0.00017 0.00005 168 4XY -0.00034 -0.00029 -0.00084 -0.00070 0.00005 169 4XZ -0.00070 -0.00073 0.00010 0.00054 -0.00002 170 4YZ 0.00141 0.00148 0.00139 0.00194 0.00000 171 21 C 1S 0.00215 0.00092 0.00061 -0.00086 -0.00002 172 2S -0.00212 -0.00274 -0.00099 0.00004 -0.00013 173 2PX 0.00324 0.00253 0.00027 -0.00164 -0.00008 174 2PY 0.00568 -0.00021 -0.00102 -0.00025 -0.00010 175 2PZ -0.01752 -0.00967 -0.00548 0.00069 -0.00011 176 3S -0.00295 -0.00371 -0.00051 0.00040 -0.00031 177 3PX -0.00221 -0.00299 0.00296 0.00092 -0.00023 178 3PY 0.00041 -0.00015 -0.00061 -0.00171 0.00022 179 3PZ -0.00572 -0.01055 -0.00459 -0.00644 -0.00043 180 4XX 0.00118 -0.00002 -0.00041 -0.00132 0.00004 181 4YY -0.00037 -0.00006 -0.00036 -0.00059 -0.00002 182 4ZZ -0.00068 0.00030 0.00069 0.00184 -0.00001 183 4XY 0.00087 0.00002 0.00096 0.00079 -0.00006 184 4XZ 0.00079 -0.00006 0.00017 0.00014 -0.00002 185 4YZ -0.00189 -0.00109 -0.00100 -0.00153 0.00005 186 22 H 1S 0.00559 0.00050 -0.00113 -0.00515 0.00001 187 2S 0.00913 0.00122 -0.00426 -0.01008 0.00014 188 23 H 1S -0.01211 -0.00231 -0.00034 0.00659 0.00011 189 2S -0.00944 0.00804 0.00286 0.01557 0.00053 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00033 0.00105 13 4XY -0.00003 -0.00038 0.00096 14 4XZ 0.00007 -0.00033 0.00054 0.00130 15 4YZ -0.00025 -0.00018 0.00004 -0.00042 0.00091 16 2 C 1S 0.00081 -0.00457 0.00115 -0.00264 0.00410 17 2S -0.00223 0.00848 -0.00204 0.00524 -0.00767 18 2PX -0.00073 0.00573 0.00143 -0.00785 -0.00392 19 2PY 0.00982 -0.00738 -0.00103 -0.00343 -0.00342 20 2PZ -0.00225 0.00104 -0.00360 0.00571 -0.00869 21 3S -0.00177 0.00861 -0.00248 0.00331 -0.00612 22 3PX -0.00125 0.00456 0.00119 -0.00506 -0.00155 23 3PY 0.00342 -0.00229 -0.00060 -0.00034 -0.00277 24 3PZ -0.00015 -0.00148 -0.00104 0.00512 -0.00415 25 4XX -0.00011 -0.00043 0.00026 0.00024 0.00030 26 4YY 0.00084 -0.00039 -0.00005 -0.00016 -0.00031 27 4ZZ -0.00055 0.00029 -0.00009 -0.00052 0.00033 28 4XY -0.00004 0.00001 -0.00006 0.00012 0.00008 29 4XZ -0.00019 -0.00011 0.00038 0.00062 -0.00002 30 4YZ -0.00020 0.00009 0.00013 -0.00011 0.00031 31 3 C 1S -0.00057 0.00018 -0.00034 -0.00007 -0.00151 32 2S 0.00088 -0.00091 0.00060 0.00013 0.00341 33 2PX 0.00258 -0.00295 -0.00054 0.00227 0.00257 34 2PY 0.00192 -0.00151 0.00070 0.00068 0.00454 35 2PZ 0.00053 0.00092 0.00295 -0.00232 0.00723 36 3S 0.00051 -0.00049 0.00114 -0.00027 0.00211 37 3PX 0.00138 -0.00227 -0.00075 0.00192 0.00124 38 3PY 0.00036 0.00067 0.00018 0.00021 0.00039 39 3PZ -0.00117 0.00161 0.00084 -0.00237 0.00342 40 4XX -0.00021 0.00010 -0.00020 -0.00014 -0.00004 41 4YY 0.00009 -0.00009 -0.00003 -0.00003 -0.00020 42 4ZZ 0.00022 -0.00005 0.00017 0.00008 0.00002 43 4XY 0.00008 -0.00001 -0.00002 -0.00002 0.00012 44 4XZ 0.00008 0.00003 -0.00028 0.00001 0.00009 45 4YZ 0.00034 -0.00021 0.00007 0.00004 0.00018 46 4 C 1S -0.00682 0.00208 -0.00001 -0.00011 0.00032 47 2S 0.01180 -0.00477 0.00001 0.00018 -0.00031 48 2PX -0.00037 0.00063 -0.01155 -0.00063 0.00043 49 2PY 0.00827 -0.00813 0.00033 -0.00060 0.00006 50 2PZ 0.00045 0.00083 0.00029 0.00059 -0.01048 51 3S 0.01297 -0.00656 -0.00016 0.00163 -0.00039 52 3PX -0.00018 0.00073 -0.00535 -0.00063 0.00012 53 3PY 0.00461 -0.00444 -0.00021 -0.00052 0.00009 54 3PZ 0.00071 0.00072 -0.00024 0.00016 -0.00526 55 4XX -0.00014 0.00028 -0.00031 -0.00004 -0.00030 56 4YY -0.00006 -0.00018 0.00002 -0.00013 0.00010 57 4ZZ -0.00018 0.00010 0.00028 0.00008 0.00016 58 4XY -0.00002 -0.00028 0.00089 0.00042 -0.00003 59 4XZ -0.00013 0.00008 -0.00042 -0.00011 0.00036 60 4YZ -0.00010 -0.00016 -0.00003 -0.00036 0.00065 61 5 H 1S -0.00486 -0.00663 0.01024 0.00741 0.00360 62 2S -0.00281 -0.00647 0.00917 0.00856 0.00244 63 6 H 1S -0.00576 0.00363 -0.00696 -0.01312 0.00750 64 2S -0.00434 0.00445 -0.00698 -0.01252 0.00650 65 7 H 1S 0.00174 0.00161 -0.00762 -0.00092 -0.00178 66 2S -0.00149 0.00325 -0.00741 -0.00198 -0.00143 67 8 H 1S 0.00276 -0.00025 0.00568 0.00207 -0.00549 68 2S -0.00032 0.00040 0.00580 0.00284 -0.00499 69 9 C 1S 0.00002 -0.00071 0.00011 0.00080 -0.00005 70 2S -0.00044 0.00039 -0.00043 -0.00161 0.00026 71 2PX 0.00241 -0.00460 0.00026 0.00572 -0.00064 72 2PY -0.00090 0.00118 0.00006 -0.00109 0.00024 73 2PZ -0.00246 0.00367 -0.00017 -0.00603 0.00063 74 3S -0.00193 0.00176 -0.00003 -0.00100 -0.00123 75 3PX 0.00187 -0.00343 0.00086 0.00534 -0.00131 76 3PY -0.00015 0.00076 -0.00052 -0.00189 0.00081 77 3PZ -0.00175 0.00268 -0.00002 -0.00366 -0.00021 78 4XX -0.00006 0.00024 0.00009 -0.00014 0.00006 79 4YY 0.00009 -0.00008 -0.00002 0.00004 -0.00002 80 4ZZ 0.00005 -0.00017 0.00000 0.00017 -0.00005 81 4XY -0.00006 -0.00003 0.00001 -0.00001 0.00004 82 4XZ 0.00001 -0.00016 -0.00005 -0.00002 0.00003 83 4YZ 0.00004 0.00000 0.00000 -0.00001 -0.00004 84 10 H 1S 0.00039 -0.00090 -0.00011 0.00130 -0.00010 85 2S 0.00064 -0.00134 0.00020 0.00175 -0.00041 86 11 C 1S 0.00005 0.00010 0.00010 0.00018 -0.00019 87 2S -0.00014 -0.00004 0.00004 -0.00024 -0.00007 88 2PX 0.00111 -0.00045 -0.00026 0.00165 -0.00050 89 2PY 0.00098 -0.00111 -0.00047 0.00062 -0.00022 90 2PZ -0.00090 0.00048 0.00017 -0.00135 0.00023 91 3S 0.00026 -0.00033 -0.00040 -0.00187 0.00163 92 3PX 0.00078 0.00014 -0.00082 0.00007 0.00037 93 3PY 0.00090 -0.00036 -0.00056 -0.00044 0.00061 94 3PZ -0.00035 -0.00008 -0.00005 -0.00093 0.00080 95 4XX 0.00006 0.00003 -0.00005 0.00004 0.00002 96 4YY -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 97 4ZZ -0.00001 -0.00004 0.00004 0.00010 -0.00001 98 4XY 0.00012 -0.00024 0.00000 0.00029 -0.00005 99 4XZ -0.00006 0.00009 0.00003 -0.00008 -0.00005 100 4YZ -0.00013 0.00020 -0.00001 -0.00030 0.00005 101 12 H 1S -0.00037 0.00053 0.00014 -0.00044 0.00009 102 2S -0.00020 0.00066 -0.00005 -0.00083 0.00029 103 13 H 1S -0.00011 -0.00001 -0.00030 -0.00020 -0.00198 104 2S 0.00023 0.00044 -0.00036 -0.00044 -0.00306 105 14 H 1S 0.00649 -0.00182 -0.00121 -0.00093 -0.00479 106 2S 0.00718 -0.00457 -0.00058 -0.00158 -0.00206 107 15 C 1S -0.00010 0.00024 0.00007 0.00019 0.00020 108 2S 0.00024 -0.00041 -0.00035 -0.00044 -0.00082 109 2PX 0.00060 0.00010 -0.00023 0.00102 -0.00129 110 2PY 0.00192 -0.00197 0.00100 -0.00088 0.00015 111 2PZ -0.00177 0.00059 -0.00059 -0.00064 -0.00008 112 3S 0.00111 -0.00283 -0.00078 0.00000 0.00127 113 3PX 0.00062 -0.00075 -0.00013 0.00164 0.00001 114 3PY 0.00183 -0.00254 0.00123 0.00060 0.00086 115 3PZ -0.00139 0.00033 -0.00081 -0.00082 0.00131 116 4XX 0.00004 -0.00006 -0.00002 0.00009 0.00003 117 4YY -0.00008 0.00004 0.00002 0.00005 -0.00008 118 4ZZ 0.00000 0.00005 0.00008 -0.00005 0.00019 119 4XY -0.00012 0.00026 0.00008 -0.00014 0.00027 120 4XZ 0.00001 -0.00002 0.00002 0.00004 0.00018 121 4YZ 0.00000 -0.00013 0.00000 0.00038 0.00006 122 16 H 1S -0.00008 0.00018 0.00020 0.00062 0.00110 123 2S -0.00032 -0.00007 0.00069 0.00148 0.00253 124 17 C 1S 0.00068 -0.00030 -0.00024 -0.00130 -0.00054 125 2S -0.00152 0.00016 0.00073 0.00293 0.00141 126 2PX -0.00309 0.00630 0.00134 -0.00157 0.00384 127 2PY -0.00171 0.00095 -0.00012 0.00304 0.00173 128 2PZ -0.00200 -0.00133 -0.00011 0.00928 0.00056 129 3S -0.00276 0.00089 0.00124 0.00203 -0.00073 130 3PX -0.00146 0.00367 0.00085 -0.00284 0.00128 131 3PY 0.00003 -0.00189 0.00104 0.00236 0.00182 132 3PZ -0.00033 -0.00192 0.00038 0.00493 -0.00127 133 4XX -0.00015 0.00036 0.00004 -0.00027 0.00005 134 4YY 0.00035 -0.00033 -0.00002 -0.00010 -0.00011 135 4ZZ -0.00005 0.00003 -0.00015 0.00019 -0.00019 136 4XY 0.00000 0.00010 0.00001 -0.00001 0.00008 137 4XZ -0.00017 0.00024 -0.00004 0.00024 -0.00012 138 4YZ 0.00008 -0.00004 -0.00002 0.00032 -0.00005 139 18 H 1S 0.00007 -0.00017 -0.00039 -0.00149 -0.00084 140 2S -0.00017 0.00099 -0.00092 -0.00196 -0.00199 141 19 O 1S -0.00004 -0.00007 -0.00020 -0.00011 0.00014 142 2S 0.00000 0.00014 0.00047 0.00016 -0.00015 143 2PX 0.00056 0.00002 -0.00080 -0.00059 0.00081 144 2PY -0.00024 0.00066 -0.00022 -0.00033 0.00016 145 2PZ -0.00030 -0.00126 0.00112 0.00133 -0.00077 146 3S 0.00020 -0.00016 0.00093 0.00111 -0.00109 147 3PX 0.00032 0.00000 -0.00060 -0.00060 0.00079 148 3PY -0.00020 0.00047 -0.00006 -0.00009 -0.00008 149 3PZ -0.00007 -0.00093 0.00079 0.00110 -0.00050 150 4XX -0.00005 -0.00002 0.00004 -0.00003 0.00003 151 4YY -0.00003 0.00003 0.00000 -0.00006 0.00005 152 4ZZ 0.00001 0.00004 -0.00004 -0.00004 0.00005 153 4XY 0.00001 0.00001 -0.00002 -0.00002 0.00005 154 4XZ -0.00001 0.00001 0.00005 -0.00001 -0.00001 155 4YZ -0.00005 0.00000 0.00005 -0.00002 -0.00001 156 20 O 1S -0.00007 0.00013 0.00014 0.00013 -0.00001 157 2S 0.00012 -0.00040 -0.00034 -0.00031 -0.00010 158 2PX -0.00022 0.00224 0.00076 0.00009 0.00011 159 2PY 0.00054 0.00010 -0.00014 0.00041 -0.00023 160 2PZ 0.00078 -0.00182 -0.00109 0.00040 -0.00069 161 3S 0.00044 -0.00016 -0.00080 -0.00116 0.00073 162 3PX -0.00045 0.00192 0.00051 -0.00035 -0.00011 163 3PY 0.00037 -0.00007 0.00004 0.00063 -0.00034 164 3PZ 0.00083 -0.00189 -0.00072 0.00109 -0.00072 165 4XX -0.00008 0.00010 -0.00001 -0.00016 -0.00002 166 4YY -0.00001 0.00000 -0.00003 0.00000 -0.00004 167 4ZZ 0.00006 -0.00010 0.00003 0.00024 -0.00005 168 4XY 0.00001 -0.00010 -0.00004 -0.00003 0.00002 169 4XZ 0.00002 0.00001 -0.00007 -0.00005 0.00001 170 4YZ 0.00001 0.00001 0.00006 0.00007 0.00002 171 21 C 1S 0.00007 -0.00007 0.00013 0.00031 -0.00004 172 2S -0.00026 0.00031 -0.00022 -0.00060 0.00002 173 2PX 0.00029 -0.00045 0.00040 0.00058 -0.00003 174 2PY 0.00006 0.00004 -0.00023 -0.00013 -0.00015 175 2PZ 0.00016 0.00025 -0.00062 -0.00055 -0.00015 176 3S -0.00036 0.00070 -0.00022 -0.00098 0.00006 177 3PX -0.00004 0.00033 0.00002 -0.00021 0.00001 178 3PY 0.00001 -0.00011 0.00030 0.00028 -0.00003 179 3PZ 0.00024 -0.00014 -0.00032 -0.00007 -0.00027 180 4XX 0.00000 -0.00014 0.00004 0.00008 -0.00003 181 4YY 0.00003 -0.00003 0.00002 0.00005 -0.00002 182 4ZZ -0.00002 0.00014 -0.00004 -0.00010 0.00005 183 4XY -0.00003 0.00009 0.00003 -0.00001 -0.00001 184 4XZ 0.00000 0.00001 0.00000 -0.00002 0.00000 185 4YZ 0.00004 -0.00005 -0.00003 0.00002 0.00002 186 22 H 1S 0.00012 -0.00060 0.00026 0.00048 -0.00011 187 2S 0.00038 -0.00132 0.00035 0.00118 -0.00027 188 23 H 1S -0.00020 0.00062 -0.00045 -0.00073 0.00012 189 2S -0.00023 0.00073 -0.00022 -0.00062 0.00042 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.06133 0.32633 18 2PX 0.00315 -0.00483 0.35438 19 2PY -0.00191 -0.00376 0.02303 0.41151 20 2PZ 0.00214 0.00093 0.04000 -0.00391 0.38401 21 3S -0.19781 0.29069 0.01224 0.00349 -0.02807 22 3PX -0.00758 0.01604 0.19639 -0.01983 -0.03216 23 3PY 0.00758 0.00820 0.00466 0.13003 0.01759 24 3PZ 0.00297 -0.00462 -0.04853 0.01430 0.17018 25 4XX -0.01132 -0.01297 -0.00888 -0.00494 -0.00137 26 4YY -0.01838 0.00158 0.00429 0.02195 -0.00254 27 4ZZ -0.01398 -0.00730 0.00781 -0.01079 0.00471 28 4XY -0.00162 0.00345 -0.00762 0.00004 -0.00415 29 4XZ -0.00249 0.00560 -0.00453 -0.00528 -0.00115 30 4YZ 0.00081 -0.00153 -0.00335 -0.00231 -0.01081 31 3 C 1S -0.00468 0.00678 0.00444 -0.01024 -0.00218 32 2S 0.00678 -0.01943 -0.01494 0.02846 0.00305 33 2PX 0.00443 -0.01494 -0.09411 0.02688 0.03863 34 2PY 0.01024 -0.02846 -0.02687 0.03619 0.01449 35 2PZ -0.00219 0.00307 0.03867 -0.01455 -0.06997 36 3S 0.02825 -0.03182 0.02299 0.03183 0.02405 37 3PX 0.00346 -0.01217 -0.08554 0.02906 0.03405 38 3PY 0.01061 -0.00751 0.01955 -0.01164 0.01761 39 3PZ -0.00234 0.00645 0.04463 -0.01711 -0.05609 40 4XX -0.00045 -0.00045 0.00092 0.00052 -0.00105 41 4YY -0.00084 0.00068 0.00196 -0.00122 -0.00053 42 4ZZ -0.00046 0.00014 -0.00232 0.00074 0.00066 43 4XY -0.00044 0.00070 -0.00076 -0.00097 -0.00146 44 4XZ 0.00005 0.00038 0.00001 -0.00024 0.00002 45 4YZ 0.00001 -0.00004 -0.00161 0.00042 -0.00128 46 4 C 1S -0.00202 0.00420 0.00310 -0.00914 0.00490 47 2S 0.00459 -0.00918 -0.00432 0.01813 -0.01664 48 2PX -0.00180 0.00337 0.00565 -0.00361 0.00160 49 2PY 0.01024 -0.02611 -0.00236 0.03527 -0.03068 50 2PZ -0.00337 0.01375 0.00368 -0.00755 0.02389 51 3S -0.00082 -0.01382 -0.04770 0.07650 0.00215 52 3PX 0.00044 0.00408 0.00897 -0.00861 -0.00185 53 3PY 0.00685 -0.01928 -0.00922 0.05187 -0.01858 54 3PZ 0.00016 0.00717 0.01325 -0.00333 0.01590 55 4XX -0.00043 0.00105 0.00160 -0.00085 -0.00003 56 4YY -0.00057 0.00087 0.00257 -0.00192 0.00052 57 4ZZ 0.00018 -0.00091 -0.00295 0.00150 0.00092 58 4XY 0.00034 -0.00060 0.00054 0.00070 -0.00295 59 4XZ -0.00007 0.00013 0.00227 -0.00068 -0.00231 60 4YZ 0.00151 -0.00341 -0.00257 0.00453 -0.00723 61 5 H 1S 0.00809 -0.01963 -0.02500 0.00182 -0.02345 62 2S 0.01421 -0.02688 -0.08198 0.01216 -0.02900 63 6 H 1S 0.00810 -0.02346 -0.00301 0.00514 -0.02614 64 2S 0.01255 -0.02988 0.00776 0.01030 -0.05903 65 7 H 1S -0.00421 0.01109 0.01223 -0.01108 0.01092 66 2S -0.00628 0.01442 0.02776 -0.02014 0.01335 67 8 H 1S -0.00194 0.00810 -0.00893 -0.00399 0.02445 68 2S -0.00257 0.00829 -0.01196 -0.01246 0.03388 69 9 C 1S -0.00195 0.00260 -0.00844 0.00428 0.00244 70 2S 0.00085 -0.01172 0.01026 -0.00288 -0.00672 71 2PX 0.00438 -0.00253 -0.10009 0.03475 0.05648 72 2PY 0.00057 -0.00518 0.02520 -0.01767 -0.00962 73 2PZ -0.00771 0.01091 0.08812 -0.02313 -0.05944 74 3S 0.01939 -0.00898 0.03369 -0.03755 0.01773 75 3PX -0.00116 0.00241 -0.06899 0.02650 0.05825 76 3PY -0.00042 -0.00592 0.01877 0.00966 -0.01997 77 3PZ 0.00289 0.00279 0.07190 -0.01844 -0.02542 78 4XX -0.00166 0.00291 0.00639 -0.00237 -0.00506 79 4YY -0.00015 -0.00072 -0.00200 0.00233 0.00114 80 4ZZ 0.00005 -0.00094 -0.00300 0.00031 0.00308 81 4XY 0.00065 -0.00175 -0.00232 -0.00081 0.00135 82 4XZ 0.00087 -0.00215 -0.00444 0.00155 0.00101 83 4YZ -0.00069 0.00189 0.00161 0.00050 -0.00103 84 10 H 1S 0.00600 -0.01492 -0.02504 0.00207 0.02148 85 2S 0.00674 -0.01324 -0.02737 0.00708 0.02821 86 11 C 1S -0.00096 0.00324 0.00345 -0.00441 -0.00066 87 2S 0.00309 -0.00397 -0.00801 0.00651 0.00422 88 2PX -0.00602 0.01970 0.00551 -0.00669 -0.00167 89 2PY 0.00166 -0.00256 -0.02186 0.01611 0.01216 90 2PZ 0.00542 -0.01607 -0.01140 0.00645 0.00572 91 3S -0.00390 -0.01546 -0.01235 0.04105 -0.01991 92 3PX -0.00525 0.01582 0.01447 -0.00810 -0.01702 93 3PY -0.00344 0.00096 -0.00298 0.01500 -0.01067 94 3PZ 0.00095 -0.01385 -0.02188 0.00944 -0.00461 95 4XX -0.00015 0.00009 -0.00100 -0.00029 0.00082 96 4YY 0.00008 -0.00001 0.00030 0.00010 -0.00048 97 4ZZ -0.00011 0.00080 0.00016 -0.00084 0.00001 98 4XY 0.00037 -0.00017 -0.00560 0.00230 0.00325 99 4XZ -0.00016 0.00052 0.00162 -0.00076 -0.00149 100 4YZ -0.00043 0.00030 0.00505 -0.00154 -0.00330 101 12 H 1S -0.00217 0.00569 0.01886 -0.00820 -0.01269 102 2S -0.00428 0.00822 0.02244 -0.01240 -0.02170 103 13 H 1S -0.00252 0.00795 0.01088 -0.00924 -0.00290 104 2S -0.00361 0.01394 0.03433 -0.02541 -0.00577 105 14 H 1S -0.05969 0.11295 0.02939 0.26415 -0.02273 106 2S -0.01311 0.02597 0.00926 0.24493 -0.02206 107 15 C 1S -0.00340 0.00823 -0.00832 -0.01167 -0.00446 108 2S 0.00831 -0.01880 0.02655 0.02676 0.01368 109 2PX 0.00083 -0.00174 -0.00639 0.00247 0.02038 110 2PY 0.01224 -0.03290 0.03169 0.03375 0.01504 111 2PZ 0.00586 -0.01500 0.02710 0.00709 -0.00551 112 3S -0.00303 -0.01977 -0.05037 0.09132 -0.01054 113 3PX -0.00672 0.00622 -0.04990 0.00084 0.00962 114 3PY 0.00509 -0.01885 -0.02126 0.05080 0.00763 115 3PZ -0.00511 -0.00129 -0.00966 -0.00109 -0.02947 116 4XX 0.00018 -0.00040 -0.00314 0.00096 0.00187 117 4YY -0.00096 0.00214 -0.00147 -0.00422 -0.00324 118 4ZZ -0.00025 0.00080 0.00075 -0.00076 -0.00147 119 4XY -0.00180 0.00376 0.00179 -0.00592 -0.00819 120 4XZ -0.00008 0.00016 -0.00173 0.00001 -0.00049 121 4YZ -0.00116 0.00224 -0.01076 -0.00219 0.00079 122 16 H 1S -0.00753 0.01707 -0.03031 -0.01512 -0.01497 123 2S -0.01234 0.02410 -0.06562 -0.03046 -0.02984 124 17 C 1S 0.01788 -0.03384 0.05514 0.03907 0.04363 125 2S -0.03602 0.06176 -0.11748 -0.07549 -0.08979 126 2PX -0.05991 0.12165 0.00715 -0.13792 -0.21170 127 2PY -0.03622 0.07538 -0.13532 -0.05079 -0.08013 128 2PZ -0.04300 0.08347 -0.24254 -0.06405 -0.01514 129 3S 0.01167 0.01681 -0.04579 -0.10484 -0.05013 130 3PX -0.00739 0.03363 0.07531 -0.06147 -0.08997 131 3PY -0.00604 0.00949 -0.09239 0.00966 -0.03205 132 3PZ 0.00475 0.00613 -0.09984 -0.00562 0.03876 133 4XX -0.00160 0.00278 0.00836 -0.00424 -0.00521 134 4YY 0.00118 -0.00343 0.00219 0.01331 0.00246 135 4ZZ -0.00024 0.00008 -0.00219 -0.00189 0.01017 136 4XY -0.00373 0.00671 -0.00235 0.00162 -0.00838 137 4XZ -0.00330 0.00637 -0.00296 -0.00724 0.00074 138 4YZ -0.00332 0.00626 -0.00857 0.00161 -0.00096 139 18 H 1S 0.01338 -0.02791 0.03270 0.00422 0.03215 140 2S 0.01887 -0.03229 0.07740 -0.00139 0.06795 141 19 O 1S -0.00022 -0.00083 -0.00029 0.00057 -0.00038 142 2S -0.00032 0.00189 0.00260 -0.00159 -0.00241 143 2PX 0.00196 -0.01053 -0.00512 0.00636 0.00385 144 2PY -0.00012 0.00068 0.00505 -0.00592 -0.00207 145 2PZ -0.00038 0.00618 -0.01086 0.00506 0.00366 146 3S 0.00417 0.00260 -0.00468 -0.00353 0.01629 147 3PX 0.00087 -0.00950 -0.00800 0.00668 0.00036 148 3PY 0.00084 0.00063 0.00068 -0.00534 0.00212 149 3PZ -0.00100 0.00695 -0.00652 0.00313 0.00013 150 4XX 0.00013 -0.00070 -0.00054 0.00032 -0.00035 151 4YY -0.00035 0.00001 0.00039 -0.00001 -0.00100 152 4ZZ -0.00059 0.00049 0.00161 -0.00047 -0.00143 153 4XY -0.00006 -0.00032 0.00006 -0.00005 -0.00023 154 4XZ -0.00001 0.00012 0.00024 -0.00009 -0.00015 155 4YZ 0.00000 0.00005 0.00046 -0.00022 -0.00048 156 20 O 1S -0.00006 0.00124 0.00404 -0.00016 0.00063 157 2S 0.00144 -0.00357 -0.00922 0.00011 0.00159 158 2PX -0.00871 0.01381 0.06019 -0.01145 -0.01991 159 2PY 0.00185 -0.00158 -0.00860 -0.00100 0.00434 160 2PZ 0.00815 -0.00917 -0.05232 0.01313 0.02772 161 3S -0.00560 -0.00091 -0.01761 0.00057 -0.01792 162 3PX -0.00393 0.01001 0.05169 -0.01067 -0.01444 163 3PY 0.00167 -0.00082 -0.00515 -0.00137 0.00723 164 3PZ 0.00724 -0.00760 -0.04913 0.01410 0.03124 165 4XX 0.00024 -0.00022 0.00249 -0.00102 -0.00083 166 4YY 0.00041 0.00028 0.00014 0.00053 0.00077 167 4ZZ 0.00077 -0.00013 -0.00221 0.00025 0.00242 168 4XY 0.00030 -0.00069 -0.00263 0.00048 0.00036 169 4XZ 0.00009 -0.00043 -0.00078 0.00003 0.00006 170 4YZ -0.00035 0.00059 0.00104 0.00015 -0.00079 171 21 C 1S 0.00031 0.00016 -0.00230 0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 -0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 0.00129 0.00106 174 2PY -0.00028 0.00035 0.00361 0.00069 0.00187 175 2PZ -0.00089 0.00172 -0.00117 0.00104 0.00273 176 3S -0.00167 -0.00067 0.01411 -0.00313 -0.00049 177 3PX 0.00070 0.00067 -0.00054 -0.00011 0.00161 178 3PY 0.00010 -0.00080 -0.00121 -0.00034 0.00116 179 3PZ -0.00012 0.00145 -0.01063 0.00170 0.00865 180 4XX 0.00047 -0.00028 -0.00260 0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 -0.00051 -0.00089 183 4XY -0.00036 0.00075 0.00234 -0.00068 -0.00100 184 4XZ -0.00011 0.00015 0.00004 0.00017 -0.00005 185 4YZ 0.00050 -0.00078 -0.00242 0.00047 0.00097 186 22 H 1S 0.00142 -0.00087 -0.01077 0.00153 0.00282 187 2S 0.00191 -0.00083 -0.02156 0.00370 0.00565 188 23 H 1S -0.00145 0.00102 0.00985 -0.00186 -0.00338 189 2S -0.00191 0.00050 0.01930 -0.00327 -0.01360 21 22 23 24 25 21 3S 0.30061 22 3PX 0.02129 0.12489 23 3PY -0.00564 -0.00625 0.05322 24 3PZ -0.02580 -0.05271 0.01515 0.09656 25 4XX -0.01130 -0.00518 -0.00167 0.00075 0.00149 26 4YY 0.00386 0.00113 0.00652 -0.00038 -0.00052 27 4ZZ -0.00678 0.00449 -0.00330 -0.00005 0.00007 28 4XY 0.00321 -0.00319 -0.00011 -0.00028 0.00000 29 4XZ 0.00351 -0.00169 -0.00145 0.00063 -0.00001 30 4YZ -0.00061 -0.00006 -0.00163 -0.00357 0.00014 31 3 C 1S 0.02825 0.00346 -0.01062 -0.00233 -0.00045 32 2S -0.03182 -0.01217 0.00751 0.00645 -0.00045 33 2PX 0.02301 -0.08553 -0.01954 0.04464 0.00092 34 2PY -0.03182 -0.02905 -0.01165 0.01709 -0.00052 35 2PZ 0.02407 0.03409 -0.01763 -0.05609 -0.00105 36 3S -0.04410 0.00580 0.00615 0.01062 0.00048 37 3PX 0.00581 -0.07057 -0.00672 0.04022 0.00074 38 3PY -0.00615 0.00674 -0.01300 0.00671 -0.00022 39 3PZ 0.01062 0.04023 -0.00672 -0.04211 -0.00188 40 4XX 0.00048 0.00074 0.00022 -0.00188 0.00045 41 4YY 0.00050 0.00168 0.00039 -0.00021 -0.00016 42 4ZZ 0.00055 -0.00204 -0.00018 0.00145 -0.00017 43 4XY 0.00203 -0.00098 -0.00099 -0.00105 0.00001 44 4XZ -0.00018 -0.00004 0.00026 -0.00010 -0.00018 45 4YZ 0.00050 -0.00116 0.00007 -0.00136 0.00007 46 4 C 1S 0.00385 0.00368 -0.00396 0.00182 0.00030 47 2S -0.00945 -0.00480 0.00899 -0.00699 -0.00104 48 2PX 0.01291 -0.00201 -0.00015 -0.00416 0.00016 49 2PY -0.02808 -0.00942 0.01239 -0.02230 -0.00101 50 2PZ -0.00622 0.01452 0.02515 0.02493 0.00235 51 3S -0.01019 -0.04238 0.02364 0.01383 -0.00084 52 3PX 0.00770 0.00407 -0.00201 -0.00494 0.00010 53 3PY -0.01837 -0.01155 0.01564 -0.00894 -0.00038 54 3PZ -0.00339 0.01371 0.01144 0.01345 0.00078 55 4XX 0.00059 0.00185 0.00079 -0.00002 0.00012 56 4YY 0.00051 0.00137 -0.00036 -0.00118 -0.00021 57 4ZZ -0.00049 -0.00226 -0.00067 0.00162 0.00010 58 4XY -0.00113 0.00075 0.00018 -0.00084 0.00020 59 4XZ -0.00028 0.00192 -0.00021 -0.00237 -0.00014 60 4YZ -0.00211 -0.00125 0.00038 -0.00342 0.00004 61 5 H 1S -0.03205 -0.01668 -0.00583 0.00221 0.00458 62 2S -0.04474 -0.04620 0.00374 0.01691 0.00610 63 6 H 1S -0.01621 0.00409 -0.00732 -0.02954 -0.00244 64 2S -0.01438 0.01447 -0.00678 -0.04306 -0.00103 65 7 H 1S 0.01101 0.00908 0.00456 0.00278 -0.00024 66 2S 0.01060 0.02205 0.00342 -0.00199 -0.00114 67 8 H 1S -0.00359 -0.00075 0.00944 0.02498 0.00137 68 2S 0.00099 -0.00617 0.00178 0.02866 0.00250 69 9 C 1S 0.00479 0.00166 0.00191 0.00396 -0.00149 70 2S 0.00189 -0.00231 -0.00686 -0.00722 0.00264 71 2PX -0.00879 -0.06594 0.01522 0.05402 -0.00496 72 2PY 0.00296 0.01542 -0.00273 -0.01962 0.00346 73 2PZ 0.03433 0.06243 -0.01960 -0.05022 0.00291 74 3S 0.00633 0.00810 -0.01663 -0.00658 0.00472 75 3PX -0.01130 -0.04892 0.01406 0.04814 -0.00307 76 3PY 0.00142 0.01364 -0.00006 -0.01788 0.00193 77 3PZ 0.01276 0.04703 -0.01041 -0.03218 0.00247 78 4XX 0.00712 0.00462 -0.00312 -0.00457 -0.00044 79 4YY -0.00221 -0.00123 0.00109 0.00142 0.00004 80 4ZZ -0.00431 -0.00194 0.00251 0.00257 0.00018 81 4XY 0.00026 -0.00166 -0.00187 0.00109 0.00038 82 4XZ -0.00174 -0.00304 0.00075 0.00144 0.00023 83 4YZ -0.00001 0.00252 0.00115 0.00021 -0.00043 84 10 H 1S -0.01940 -0.02450 0.00643 0.01186 0.00237 85 2S -0.02510 -0.02493 0.01126 0.01826 0.00128 86 11 C 1S -0.00040 0.00317 0.00096 -0.00133 -0.00050 87 2S -0.00631 -0.00581 0.00158 0.00434 0.00121 88 2PX -0.01556 0.01645 0.02124 -0.00021 -0.00642 89 2PY -0.00887 -0.01834 0.00078 0.01980 -0.00218 90 2PZ 0.00404 -0.02240 -0.01483 -0.00081 0.00551 91 3S -0.00132 -0.00671 0.00009 -0.00727 0.00314 92 3PX -0.00104 0.01959 0.01035 -0.00998 -0.00457 93 3PY -0.00791 0.00145 0.00611 0.00095 -0.00247 94 3PZ 0.00824 -0.02259 -0.01130 -0.00260 0.00448 95 4XX 0.00048 -0.00095 -0.00073 0.00042 0.00002 96 4YY 0.00091 0.00000 -0.00033 -0.00013 0.00001 97 4ZZ -0.00076 0.00059 0.00107 -0.00012 -0.00011 98 4XY -0.00075 -0.00377 0.00101 0.00331 -0.00023 99 4XZ -0.00094 0.00169 0.00101 -0.00148 -0.00002 100 4YZ 0.00172 0.00388 -0.00112 -0.00305 0.00021 101 12 H 1S 0.00326 0.01990 0.00385 -0.01165 -0.00039 102 2S 0.00517 0.02250 0.00368 -0.01651 -0.00119 103 13 H 1S 0.00543 0.01174 0.00990 -0.00326 -0.00021 104 2S 0.01444 0.02815 0.00401 -0.00905 -0.00090 105 14 H 1S 0.11235 0.00497 0.08410 -0.00409 -0.00852 106 2S 0.03320 -0.01111 0.07232 0.00214 -0.00500 107 15 C 1S 0.00597 -0.00436 -0.00284 -0.00411 0.00055 108 2S -0.02039 0.01394 0.01069 0.00852 -0.00122 109 2PX -0.03769 -0.00492 0.00154 0.03958 -0.00654 110 2PY -0.02417 0.01850 -0.00562 0.02546 -0.00245 111 2PZ -0.04547 0.03620 0.01118 -0.01415 0.00490 112 3S -0.00894 -0.03724 0.02368 0.01301 -0.00039 113 3PX -0.00719 -0.03355 -0.00135 0.03090 -0.00408 114 3PY -0.01227 -0.01961 0.00591 0.01855 -0.00039 115 3PZ -0.00388 0.00656 0.00062 -0.02248 0.00387 116 4XX 0.00001 -0.00305 -0.00037 0.00163 0.00008 117 4YY 0.00136 0.00079 -0.00088 -0.00086 0.00005 118 4ZZ 0.00112 0.00047 0.00001 -0.00208 -0.00004 119 4XY 0.00563 0.00236 -0.00276 -0.00456 -0.00039 120 4XZ 0.00036 -0.00133 -0.00020 -0.00042 -0.00001 121 4YZ 0.00433 -0.00703 -0.00146 0.00175 0.00032 122 16 H 1S 0.04153 -0.02562 -0.00660 -0.01358 0.00034 123 2S 0.04889 -0.04371 -0.01574 -0.01523 0.00109 124 17 C 1S -0.00917 0.01230 0.00984 0.00436 -0.00196 125 2S 0.03347 -0.03508 -0.02574 -0.01208 0.00317 126 2PX 0.13110 0.04978 -0.05360 -0.09569 -0.01090 127 2PY 0.05004 -0.06236 -0.00542 -0.03267 0.00515 128 2PZ 0.09079 -0.12905 -0.02376 0.02876 0.00700 129 3S -0.02631 0.00785 -0.01880 -0.00661 0.00431 130 3PX 0.02878 0.06575 -0.01761 -0.05087 -0.00751 131 3PY 0.00108 -0.05180 0.00217 0.00023 0.00330 132 3PZ 0.00198 -0.06091 0.00262 0.03335 0.00592 133 4XX 0.00396 0.00568 -0.00159 -0.00483 -0.00025 134 4YY -0.00286 -0.00025 0.00408 0.00198 -0.00020 135 4ZZ -0.00162 -0.00269 0.00056 0.00448 0.00012 136 4XY 0.00854 0.00001 0.00026 -0.00455 -0.00005 137 4XZ 0.00402 -0.00054 -0.00162 0.00042 0.00004 138 4YZ 0.00762 -0.00548 0.00012 0.00162 -0.00034 139 18 H 1S -0.05771 0.01769 0.01041 0.00730 0.00307 140 2S -0.05898 0.03768 0.01146 0.01283 0.00157 141 19 O 1S 0.00478 0.00034 -0.00292 -0.00037 0.00005 142 2S -0.01174 0.00062 0.00710 -0.00261 0.00009 143 2PX 0.01338 -0.00598 -0.01718 0.00466 0.00284 144 2PY -0.01503 0.01029 0.00351 -0.00627 0.00057 145 2PZ -0.00938 -0.00677 0.01290 0.01134 -0.00300 146 3S -0.02205 -0.00578 0.01076 0.01417 -0.00127 147 3PX 0.00988 -0.00764 -0.01268 0.00165 0.00285 148 3PY -0.01203 0.00555 0.00296 -0.00118 0.00037 149 3PZ -0.00808 -0.00206 0.01199 0.00637 -0.00271 150 4XX -0.00027 -0.00061 -0.00014 -0.00022 0.00027 151 4YY -0.00009 0.00059 0.00005 -0.00109 0.00006 152 4ZZ 0.00112 0.00155 -0.00034 -0.00116 -0.00011 153 4XY 0.00078 0.00003 -0.00066 -0.00012 0.00012 154 4XZ -0.00042 0.00039 0.00024 -0.00009 -0.00002 155 4YZ 0.00012 0.00021 0.00012 -0.00030 0.00002 156 20 O 1S -0.00071 -0.00229 0.00274 -0.00410 0.00035 157 2S 0.00712 0.00370 -0.00817 0.00912 -0.00046 158 2PX 0.06013 0.03305 -0.03526 -0.03602 -0.00293 159 2PY -0.03807 0.01207 0.00555 0.01763 0.00032 160 2PZ -0.09375 -0.02385 0.05512 0.04418 0.00201 161 3S 0.00111 0.00863 -0.00728 0.00833 -0.00246 162 3PX 0.04691 0.02865 -0.02790 -0.02874 -0.00148 163 3PY -0.02466 0.00708 0.00347 0.01327 0.00033 164 3PZ -0.06962 -0.02556 0.04140 0.04029 0.00128 165 4XX -0.00102 0.00166 0.00027 -0.00089 0.00033 166 4YY 0.00234 -0.00115 -0.00011 -0.00071 -0.00001 167 4ZZ 0.00015 -0.00189 -0.00022 0.00145 -0.00001 168 4XY -0.00189 -0.00172 0.00110 0.00119 0.00010 169 4XZ 0.00061 -0.00060 -0.00050 0.00008 -0.00002 170 4YZ 0.00343 0.00027 -0.00176 -0.00116 -0.00021 171 21 C 1S -0.00426 -0.00077 0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 -0.00097 -0.00391 0.00020 173 2PX -0.01577 -0.00104 0.00454 0.00865 0.00021 174 2PY 0.00789 -0.00268 0.00141 -0.00227 -0.00035 175 2PZ 0.01036 -0.00060 -0.00640 0.00421 -0.00101 176 3S 0.00771 0.00509 -0.00323 -0.00671 0.00069 177 3PX -0.00049 0.00104 -0.00155 0.00251 -0.00030 178 3PY -0.00407 -0.00170 0.00207 0.00056 0.00023 179 3PZ -0.00685 -0.00525 0.00533 0.00992 -0.00113 180 4XX -0.00397 -0.00129 0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 -0.00301 -0.00210 -0.00004 183 4XY 0.00072 0.00172 -0.00061 -0.00133 -0.00015 184 4XZ 0.00050 -0.00014 0.00009 -0.00040 -0.00006 185 4YZ -0.00382 -0.00104 0.00135 0.00158 0.00024 186 22 H 1S -0.01833 -0.00437 0.01006 0.00827 0.00012 187 2S -0.02969 -0.00959 0.01785 0.01472 -0.00027 188 23 H 1S 0.02158 0.00373 -0.01273 -0.00671 -0.00017 189 2S 0.03435 0.00894 -0.02261 -0.01663 0.00052 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00073 0.00145 28 4XY 0.00013 -0.00035 0.00042 29 4XZ -0.00039 0.00006 0.00009 0.00069 30 4YZ -0.00011 -0.00004 0.00027 0.00008 0.00065 31 3 C 1S -0.00084 -0.00046 0.00044 0.00005 -0.00001 32 2S 0.00068 0.00014 -0.00070 0.00038 0.00004 33 2PX 0.00196 -0.00232 0.00076 0.00001 0.00160 34 2PY 0.00122 -0.00074 -0.00097 0.00024 0.00042 35 2PZ -0.00053 0.00066 0.00146 0.00002 0.00128 36 3S 0.00050 0.00055 -0.00203 -0.00018 -0.00050 37 3PX 0.00168 -0.00205 0.00098 -0.00004 0.00116 38 3PY -0.00039 0.00018 -0.00099 -0.00026 0.00008 39 3PZ -0.00021 0.00145 0.00105 -0.00010 0.00136 40 4XX -0.00016 -0.00017 -0.00001 -0.00018 -0.00007 41 4YY 0.00037 -0.00008 0.00015 -0.00005 -0.00004 42 4ZZ -0.00008 0.00018 -0.00005 0.00012 0.00014 43 4XY -0.00015 0.00005 -0.00013 0.00004 -0.00005 44 4XZ -0.00005 0.00012 -0.00004 0.00005 0.00000 45 4YZ 0.00004 -0.00014 -0.00005 0.00000 -0.00025 46 4 C 1S -0.00148 0.00048 0.00034 0.00008 0.00111 47 2S 0.00319 -0.00116 -0.00074 -0.00025 -0.00199 48 2PX -0.00054 0.00019 -0.00001 -0.00082 0.00033 49 2PY 0.00817 -0.00392 -0.00173 -0.00098 -0.00725 50 2PZ -0.00101 0.00006 0.00056 -0.00056 0.00108 51 3S 0.00541 -0.00338 -0.00077 -0.00033 -0.00250 52 3PX -0.00059 0.00022 -0.00018 -0.00058 0.00018 53 3PY 0.00566 -0.00313 -0.00046 -0.00110 -0.00318 54 3PZ 0.00002 -0.00023 0.00014 -0.00060 0.00055 55 4XX -0.00023 0.00006 0.00006 -0.00005 0.00021 56 4YY 0.00009 0.00022 -0.00008 0.00008 -0.00034 57 4ZZ -0.00009 -0.00005 0.00001 0.00003 0.00021 58 4XY 0.00003 -0.00017 -0.00002 0.00028 0.00007 59 4XZ -0.00003 0.00008 0.00002 0.00001 -0.00004 60 4YZ 0.00020 -0.00002 0.00012 -0.00009 0.00018 61 5 H 1S -0.00287 0.00116 0.00002 0.00707 0.00220 62 2S -0.00199 -0.00220 0.00147 0.00575 0.00328 63 6 H 1S -0.00242 0.00811 0.00105 -0.00402 0.00144 64 2S -0.00165 0.00534 0.00102 -0.00503 0.00280 65 7 H 1S -0.00155 0.00123 0.00018 -0.00082 0.00098 66 2S -0.00210 0.00239 0.00041 -0.00093 0.00075 67 8 H 1S -0.00100 -0.00013 0.00010 0.00069 0.00105 68 2S -0.00204 -0.00038 -0.00006 0.00099 0.00117 69 9 C 1S 0.00012 -0.00031 0.00016 0.00082 -0.00007 70 2S -0.00134 -0.00051 -0.00064 -0.00233 0.00042 71 2PX 0.00229 0.00005 0.00256 0.00541 -0.00117 72 2PY -0.00230 0.00012 0.00040 -0.00262 -0.00042 73 2PZ -0.00079 -0.00138 -0.00185 -0.00200 0.00099 74 3S -0.00364 -0.00023 -0.00142 -0.00285 -0.00038 75 3PX 0.00184 -0.00014 0.00135 0.00369 -0.00132 76 3PY 0.00001 -0.00089 0.00003 -0.00203 0.00012 77 3PZ -0.00113 -0.00026 -0.00168 -0.00204 0.00000 78 4XX 0.00003 0.00011 0.00002 0.00022 0.00008 79 4YY 0.00015 -0.00007 -0.00001 -0.00004 -0.00001 80 4ZZ -0.00003 0.00003 0.00004 -0.00003 -0.00010 81 4XY -0.00013 -0.00018 -0.00002 -0.00006 -0.00001 82 4XZ -0.00003 -0.00010 0.00009 -0.00003 0.00000 83 4YZ 0.00015 0.00011 0.00003 0.00023 -0.00001 84 10 H 1S -0.00130 0.00016 0.00041 -0.00177 -0.00041 85 2S -0.00061 0.00053 0.00025 -0.00071 -0.00067 86 11 C 1S -0.00011 0.00057 0.00027 0.00026 -0.00015 87 2S 0.00040 -0.00090 -0.00041 -0.00034 0.00011 88 2PX 0.00097 0.00319 0.00142 0.00302 -0.00055 89 2PY 0.00126 0.00002 -0.00056 0.00109 0.00046 90 2PZ -0.00060 -0.00255 -0.00099 -0.00228 0.00052 91 3S 0.00159 -0.00306 -0.00029 -0.00172 0.00054 92 3PX 0.00070 0.00203 0.00087 0.00155 -0.00013 93 3PY 0.00134 0.00063 0.00000 0.00055 0.00041 94 3PZ -0.00045 -0.00256 -0.00032 -0.00176 0.00045 95 4XX -0.00003 -0.00003 0.00001 -0.00002 0.00004 96 4YY 0.00000 -0.00004 -0.00001 -0.00003 0.00001 97 4ZZ 0.00000 0.00012 0.00007 0.00008 -0.00007 98 4XY 0.00013 -0.00001 0.00010 0.00023 -0.00004 99 4XZ -0.00001 0.00009 0.00005 -0.00002 0.00000 100 4YZ -0.00009 -0.00009 -0.00009 -0.00015 0.00003 101 12 H 1S -0.00023 0.00048 0.00024 0.00001 -0.00028 102 2S -0.00023 0.00102 0.00025 0.00013 -0.00010 103 13 H 1S 0.00086 -0.00008 0.00059 -0.00023 -0.00041 104 2S 0.00150 -0.00030 0.00078 -0.00062 -0.00057 105 14 H 1S 0.01671 -0.00993 0.00154 -0.00194 -0.00171 106 2S 0.01588 -0.00874 0.00135 -0.00309 -0.00105 107 15 C 1S -0.00185 0.00071 -0.00099 0.00063 -0.00075 108 2S 0.00439 -0.00116 0.00185 -0.00123 0.00145 109 2PX 0.00163 0.00388 -0.00106 0.00247 0.00232 110 2PY 0.00978 -0.00242 0.00569 -0.00138 0.00452 111 2PZ 0.00043 -0.00350 0.00146 -0.00178 -0.00111 112 3S 0.00673 -0.00420 0.00341 -0.00159 0.00236 113 3PX 0.00057 0.00209 0.00024 0.00231 0.00190 114 3PY 0.00498 -0.00247 0.00201 -0.00038 0.00139 115 3PZ -0.00061 -0.00267 0.00151 -0.00107 -0.00022 116 4XX -0.00015 0.00001 -0.00021 0.00001 -0.00008 117 4YY -0.00003 -0.00001 0.00031 0.00021 0.00023 118 4ZZ -0.00027 0.00015 -0.00018 0.00003 -0.00018 119 4XY -0.00013 0.00015 0.00009 0.00008 0.00029 120 4XZ -0.00009 -0.00001 -0.00005 0.00004 -0.00004 121 4YZ -0.00012 -0.00047 0.00023 0.00001 0.00003 122 16 H 1S -0.00257 0.00002 -0.00085 0.00030 -0.00058 123 2S -0.00387 -0.00050 -0.00037 0.00117 -0.00017 124 17 C 1S 0.00153 0.00017 -0.00334 -0.00415 -0.00299 125 2S -0.00338 -0.00118 0.00665 0.00766 0.00600 126 2PX -0.00153 0.00180 0.00345 0.00320 0.00806 127 2PY -0.01234 0.00099 -0.00259 0.00661 -0.00166 128 2PZ -0.00144 -0.01328 0.00806 0.00046 0.00179 129 3S -0.00596 0.00226 0.00402 0.00598 0.00437 130 3PX -0.00072 0.00471 -0.00042 0.00115 0.00323 131 3PY -0.00312 -0.00134 0.00006 0.00283 0.00034 132 3PZ -0.00082 -0.00632 0.00233 -0.00064 -0.00096 133 4XX -0.00024 0.00025 -0.00028 -0.00010 -0.00001 134 4YY 0.00096 -0.00037 0.00009 -0.00031 -0.00002 135 4ZZ -0.00047 0.00030 -0.00028 0.00010 -0.00044 136 4XY 0.00024 -0.00056 0.00027 -0.00010 0.00010 137 4XZ -0.00056 0.00018 0.00003 0.00045 -0.00005 138 4YZ 0.00029 -0.00043 0.00026 0.00003 0.00013 139 18 H 1S -0.00535 0.00632 -0.00349 0.00387 -0.00210 140 2S -0.00516 0.00695 -0.00520 0.00176 -0.00393 141 19 O 1S -0.00013 -0.00024 -0.00001 -0.00001 0.00001 142 2S 0.00025 0.00047 0.00007 -0.00013 0.00003 143 2PX -0.00074 -0.00252 -0.00087 -0.00149 0.00036 144 2PY -0.00051 0.00016 0.00024 -0.00050 0.00001 145 2PZ 0.00126 0.00186 0.00054 0.00179 -0.00037 146 3S 0.00029 0.00151 -0.00019 0.00050 -0.00001 147 3PX -0.00057 -0.00228 -0.00059 -0.00134 0.00031 148 3PY -0.00046 0.00020 0.00018 -0.00030 -0.00001 149 3PZ 0.00102 0.00155 0.00056 0.00155 -0.00033 150 4XX -0.00002 -0.00012 -0.00002 -0.00009 0.00000 151 4YY -0.00002 -0.00004 0.00003 -0.00004 0.00001 152 4ZZ -0.00001 0.00003 0.00002 0.00003 -0.00001 153 4XY -0.00005 -0.00008 -0.00001 -0.00007 0.00001 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00004 0.00001 -0.00002 -0.00002 156 20 O 1S 0.00017 0.00016 -0.00005 -0.00011 0.00000 157 2S -0.00051 -0.00055 0.00017 0.00025 -0.00013 158 2PX 0.00016 0.00088 -0.00094 0.00017 0.00009 159 2PY 0.00000 0.00001 -0.00031 -0.00046 -0.00005 160 2PZ 0.00057 0.00045 -0.00014 -0.00175 -0.00007 161 3S 0.00011 0.00027 0.00047 0.00071 0.00070 162 3PX -0.00019 0.00035 -0.00083 -0.00011 -0.00009 163 3PY -0.00005 -0.00008 -0.00030 -0.00019 -0.00017 164 3PZ 0.00055 0.00015 0.00014 -0.00076 -0.00036 165 4XX -0.00011 -0.00007 -0.00008 -0.00020 -0.00001 166 4YY 0.00002 -0.00005 0.00002 0.00001 -0.00004 167 4ZZ -0.00003 -0.00002 0.00004 0.00007 -0.00006 168 4XY 0.00001 -0.00005 0.00003 0.00002 0.00002 169 4XZ -0.00003 0.00000 0.00003 -0.00005 0.00000 170 4YZ 0.00004 0.00000 0.00003 0.00017 0.00002 171 21 C 1S 0.00013 0.00003 0.00003 0.00016 0.00007 172 2S -0.00018 0.00009 0.00003 -0.00059 -0.00011 173 2PX 0.00006 -0.00010 -0.00012 0.00040 0.00005 174 2PY 0.00002 0.00026 -0.00017 -0.00029 -0.00002 175 2PZ 0.00037 0.00014 0.00013 0.00018 -0.00016 176 3S -0.00020 -0.00002 -0.00016 -0.00112 -0.00013 177 3PX -0.00012 0.00010 -0.00009 0.00002 0.00009 178 3PY -0.00008 0.00009 -0.00006 -0.00014 0.00004 179 3PZ 0.00041 0.00050 0.00026 0.00024 -0.00028 180 4XX 0.00002 0.00004 0.00004 0.00007 -0.00002 181 4YY 0.00002 0.00002 -0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 -0.00001 0.00000 0.00001 183 4XY 0.00002 0.00010 0.00001 0.00004 -0.00001 184 4XZ 0.00002 0.00001 0.00002 0.00002 0.00000 185 4YZ -0.00002 -0.00009 0.00000 -0.00009 0.00001 186 22 H 1S 0.00009 0.00020 0.00012 0.00031 -0.00004 187 2S 0.00042 0.00041 0.00035 0.00087 -0.00012 188 23 H 1S -0.00012 -0.00023 0.00000 -0.00017 0.00002 189 2S -0.00042 -0.00084 -0.00028 -0.00005 0.00029 31 32 33 34 35 31 3 C 1S 2.05499 32 2S -0.06133 0.32633 33 2PX 0.00315 -0.00483 0.35439 34 2PY 0.00191 0.00376 -0.02301 0.41152 35 2PZ 0.00214 0.00093 0.04002 0.00390 0.38400 36 3S -0.19780 0.29069 0.01223 -0.00351 -0.02807 37 3PX -0.00758 0.01604 0.19638 0.01982 -0.03218 38 3PY -0.00758 -0.00821 -0.00469 0.13001 -0.01757 39 3PZ 0.00298 -0.00461 -0.04853 -0.01429 0.17020 40 4XX -0.01132 -0.01296 -0.00889 0.00493 -0.00137 41 4YY -0.01838 0.00158 0.00429 -0.02196 -0.00251 42 4ZZ -0.01398 -0.00730 0.00780 0.01079 0.00469 43 4XY 0.00161 -0.00345 0.00761 0.00005 0.00415 44 4XZ -0.00249 0.00560 -0.00453 0.00528 -0.00116 45 4YZ -0.00081 0.00153 0.00335 -0.00228 0.01082 46 4 C 1S 0.01252 -0.02297 -0.02143 -0.02957 -0.05184 47 2S -0.02336 0.03914 0.04299 0.05551 0.10795 48 2PX 0.01708 -0.03374 0.00050 -0.02751 -0.08300 49 2PY 0.02351 -0.04871 -0.02059 -0.03162 -0.11046 50 2PZ 0.06431 -0.13739 -0.10107 -0.12213 -0.23446 51 3S 0.00258 0.02397 0.09361 0.11185 0.08680 52 3PX 0.00270 -0.01329 -0.00003 -0.01605 -0.03735 53 3PY 0.00572 -0.01149 -0.01358 0.00258 -0.05342 54 3PZ 0.01309 -0.04402 -0.04351 -0.05778 -0.11712 55 4XX 0.00197 -0.00450 -0.00736 -0.00167 -0.00375 56 4YY 0.00081 -0.00222 -0.00072 -0.00983 -0.00224 57 4ZZ -0.00456 0.00847 0.00573 0.00739 0.00103 58 4XY -0.00115 0.00204 -0.00143 -0.00103 0.00361 59 4XZ -0.00264 0.00524 -0.00785 0.00344 0.00571 60 4YZ -0.00410 0.00768 0.00393 -0.00340 0.00870 61 5 H 1S -0.00421 0.01109 0.01223 0.01110 0.01093 62 2S -0.00628 0.01443 0.02775 0.02016 0.01336 63 6 H 1S -0.00193 0.00809 -0.00893 0.00400 0.02443 64 2S -0.00256 0.00828 -0.01198 0.01246 0.03386 65 7 H 1S 0.00809 -0.01963 -0.02500 -0.00185 -0.02345 66 2S 0.01421 -0.02689 -0.08200 -0.01220 -0.02897 67 8 H 1S 0.00810 -0.02346 -0.00302 -0.00515 -0.02613 68 2S 0.01254 -0.02988 0.00775 -0.01033 -0.05902 69 9 C 1S -0.00096 0.00325 0.00345 0.00441 -0.00066 70 2S 0.00309 -0.00398 -0.00801 -0.00650 0.00422 71 2PX -0.00602 0.01970 0.00550 0.00668 -0.00167 72 2PY -0.00166 0.00257 0.02186 0.01611 -0.01218 73 2PZ 0.00542 -0.01608 -0.01141 -0.00646 0.00573 74 3S -0.00390 -0.01547 -0.01234 -0.04106 -0.01990 75 3PX -0.00525 0.01582 0.01447 0.00809 -0.01702 76 3PY 0.00344 -0.00096 0.00298 0.01500 0.01066 77 3PZ 0.00095 -0.01385 -0.02188 -0.00944 -0.00461 78 4XX -0.00015 0.00009 -0.00100 0.00028 0.00082 79 4YY 0.00008 -0.00002 0.00029 -0.00010 -0.00048 80 4ZZ -0.00011 0.00080 0.00016 0.00085 0.00000 81 4XY -0.00037 0.00017 0.00560 0.00230 -0.00325 82 4XZ -0.00016 0.00052 0.00162 0.00076 -0.00149 83 4YZ 0.00043 -0.00030 -0.00505 -0.00154 0.00330 84 10 H 1S -0.00217 0.00570 0.01887 0.00820 -0.01269 85 2S -0.00428 0.00822 0.02245 0.01240 -0.02171 86 11 C 1S -0.00195 0.00260 -0.00843 -0.00428 0.00245 87 2S 0.00085 -0.01172 0.01025 0.00287 -0.00673 88 2PX 0.00438 -0.00253 -0.10005 -0.03471 0.05651 89 2PY -0.00057 0.00518 -0.02519 -0.01766 0.00962 90 2PZ -0.00771 0.01090 0.08812 0.02311 -0.05947 91 3S 0.01939 -0.00898 0.03368 0.03755 0.01771 92 3PX -0.00116 0.00241 -0.06897 -0.02647 0.05827 93 3PY 0.00042 0.00592 -0.01876 0.00967 0.01998 94 3PZ 0.00289 0.00279 0.07191 0.01843 -0.02545 95 4XX -0.00166 0.00291 0.00639 0.00236 -0.00506 96 4YY -0.00015 -0.00072 -0.00200 -0.00233 0.00114 97 4ZZ 0.00005 -0.00093 -0.00300 -0.00031 0.00307 98 4XY -0.00065 0.00175 0.00232 -0.00081 -0.00135 99 4XZ 0.00087 -0.00215 -0.00444 -0.00155 0.00101 100 4YZ 0.00069 -0.00189 -0.00161 0.00050 0.00103 101 12 H 1S 0.00600 -0.01491 -0.02504 -0.00206 0.02148 102 2S 0.00674 -0.01323 -0.02735 -0.00706 0.02821 103 13 H 1S -0.05969 0.11295 0.02942 -0.26416 -0.02256 104 2S -0.01311 0.02596 0.00928 -0.24494 -0.02191 105 14 H 1S -0.00252 0.00795 0.01087 0.00924 -0.00291 106 2S -0.00361 0.01394 0.03432 0.02541 -0.00579 107 15 C 1S 0.01788 -0.03384 0.05515 -0.03904 0.04366 108 2S -0.03603 0.06176 -0.11749 0.07542 -0.08983 109 2PX -0.05991 0.12167 0.00710 0.13779 -0.21180 110 2PY 0.03619 -0.07531 0.13517 -0.05067 0.08012 111 2PZ -0.04303 0.08351 -0.24264 0.06404 -0.01520 112 3S 0.01166 0.01682 -0.04581 0.10480 -0.05020 113 3PX -0.00740 0.03363 0.07528 0.06142 -0.09002 114 3PY 0.00605 -0.00949 0.09233 0.00970 0.03206 115 3PZ 0.00475 0.00614 -0.09990 0.00562 0.03875 116 4XX -0.00160 0.00278 0.00836 0.00424 -0.00521 117 4YY 0.00118 -0.00344 0.00220 -0.01331 0.00247 118 4ZZ -0.00024 0.00008 -0.00220 0.00190 0.01017 119 4XY 0.00373 -0.00671 0.00235 0.00164 0.00838 120 4XZ -0.00330 0.00637 -0.00296 0.00724 0.00073 121 4YZ 0.00332 -0.00625 0.00857 0.00163 0.00097 122 16 H 1S 0.01338 -0.02791 0.03270 -0.00420 0.03215 123 2S 0.01887 -0.03229 0.07741 0.00145 0.06794 124 17 C 1S -0.00340 0.00823 -0.00832 0.01167 -0.00446 125 2S 0.00831 -0.01880 0.02655 -0.02675 0.01370 126 2PX 0.00083 -0.00174 -0.00638 -0.00245 0.02038 127 2PY -0.01224 0.03289 -0.03168 0.03373 -0.01506 128 2PZ 0.00587 -0.01502 0.02712 -0.00711 -0.00550 129 3S -0.00303 -0.01977 -0.05036 -0.09133 -0.01048 130 3PX -0.00672 0.00622 -0.04990 -0.00084 0.00962 131 3PY -0.00510 0.01885 0.02124 0.05080 -0.00768 132 3PZ -0.00511 -0.00130 -0.00968 0.00104 -0.02946 133 4XX 0.00018 -0.00040 -0.00314 -0.00096 0.00187 134 4YY -0.00096 0.00214 -0.00146 0.00421 -0.00324 135 4ZZ -0.00025 0.00080 0.00074 0.00076 -0.00147 136 4XY 0.00180 -0.00376 -0.00179 -0.00591 0.00819 137 4XZ -0.00009 0.00016 -0.00173 -0.00001 -0.00049 138 4YZ 0.00116 -0.00224 0.01077 -0.00219 -0.00079 139 18 H 1S -0.00753 0.01707 -0.03032 0.01510 -0.01498 140 2S -0.01234 0.02410 -0.06563 0.03043 -0.02985 141 19 O 1S -0.00006 0.00124 0.00403 0.00016 0.00063 142 2S 0.00144 -0.00357 -0.00921 -0.00011 0.00160 143 2PX -0.00871 0.01381 0.06017 0.01144 -0.01992 144 2PY -0.00185 0.00158 0.00860 -0.00100 -0.00434 145 2PZ 0.00815 -0.00917 -0.05233 -0.01311 0.02774 146 3S -0.00560 -0.00091 -0.01759 -0.00057 -0.01792 147 3PX -0.00393 0.01000 0.05168 0.01066 -0.01445 148 3PY -0.00167 0.00082 0.00514 -0.00137 -0.00722 149 3PZ 0.00724 -0.00760 -0.04913 -0.01409 0.03125 150 4XX 0.00024 -0.00022 0.00248 0.00102 -0.00083 151 4YY 0.00041 0.00028 0.00014 -0.00053 0.00077 152 4ZZ 0.00077 -0.00013 -0.00221 -0.00025 0.00242 153 4XY -0.00030 0.00069 0.00263 0.00048 -0.00036 154 4XZ 0.00009 -0.00043 -0.00078 -0.00004 0.00006 155 4YZ 0.00035 -0.00059 -0.00104 0.00015 0.00079 156 20 O 1S -0.00022 -0.00083 -0.00029 -0.00057 -0.00038 157 2S -0.00032 0.00189 0.00260 0.00159 -0.00241 158 2PX 0.00196 -0.01053 -0.00511 -0.00636 0.00385 159 2PY 0.00012 -0.00069 -0.00505 -0.00592 0.00207 160 2PZ -0.00038 0.00618 -0.01085 -0.00505 0.00366 161 3S 0.00417 0.00260 -0.00468 0.00354 0.01629 162 3PX 0.00087 -0.00951 -0.00800 -0.00668 0.00037 163 3PY -0.00084 -0.00063 -0.00068 -0.00534 -0.00212 164 3PZ -0.00100 0.00695 -0.00652 -0.00313 0.00013 165 4XX 0.00013 -0.00070 -0.00054 -0.00032 -0.00035 166 4YY -0.00035 0.00001 0.00039 0.00001 -0.00100 167 4ZZ -0.00059 0.00049 0.00161 0.00047 -0.00143 168 4XY 0.00006 0.00032 -0.00006 -0.00005 0.00023 169 4XZ -0.00001 0.00012 0.00024 0.00009 -0.00015 170 4YZ 0.00000 -0.00005 -0.00046 -0.00022 0.00048 171 21 C 1S 0.00031 0.00016 -0.00230 -0.00028 0.00028 172 2S -0.00014 0.00012 0.00528 0.00125 -0.00036 173 2PX 0.00106 -0.00104 -0.00789 -0.00129 0.00106 174 2PY 0.00028 -0.00035 -0.00361 0.00069 -0.00187 175 2PZ -0.00089 0.00172 -0.00116 -0.00103 0.00274 176 3S -0.00167 -0.00067 0.01412 0.00313 -0.00049 177 3PX 0.00070 0.00067 -0.00054 0.00011 0.00161 178 3PY -0.00010 0.00080 0.00121 -0.00034 -0.00116 179 3PZ -0.00013 0.00145 -0.01062 -0.00169 0.00866 180 4XX 0.00047 -0.00028 -0.00260 -0.00032 0.00062 181 4YY 0.00012 -0.00014 -0.00035 -0.00024 0.00036 182 4ZZ -0.00034 0.00032 0.00261 0.00051 -0.00089 183 4XY 0.00036 -0.00075 -0.00234 -0.00068 0.00100 184 4XZ -0.00011 0.00015 0.00004 -0.00017 -0.00005 185 4YZ -0.00050 0.00078 0.00242 0.00047 -0.00097 186 22 H 1S 0.00142 -0.00087 -0.01076 -0.00153 0.00282 187 2S 0.00191 -0.00083 -0.02156 -0.00370 0.00565 188 23 H 1S -0.00145 0.00102 0.00985 0.00186 -0.00338 189 2S -0.00191 0.00050 0.01929 0.00326 -0.01360 36 37 38 39 40 36 3S 0.30061 37 3PX 0.02129 0.12488 38 3PY 0.00562 0.00623 0.05320 39 3PZ -0.02581 -0.05272 -0.01512 0.09658 40 4XX -0.01129 -0.00518 0.00167 0.00075 0.00149 41 4YY 0.00386 0.00114 -0.00652 -0.00037 -0.00052 42 4ZZ -0.00678 0.00449 0.00330 -0.00006 0.00007 43 4XY -0.00321 0.00319 -0.00011 0.00028 0.00000 44 4XZ 0.00351 -0.00169 0.00145 0.00063 -0.00001 45 4YZ 0.00060 0.00006 -0.00162 0.00357 -0.00014 46 4 C 1S -0.00157 -0.00447 -0.00707 -0.00574 0.00165 47 2S 0.01520 0.01064 0.01664 0.02430 -0.00383 48 2PX -0.03858 0.00011 -0.00298 -0.01549 0.00730 49 2PY -0.03623 -0.00743 -0.01299 -0.05086 0.00065 50 2PZ -0.11062 -0.03884 -0.01885 -0.09075 0.00545 51 3S 0.00025 0.04852 0.02853 -0.00065 -0.00365 52 3PX -0.01153 -0.00165 0.00036 -0.00754 0.00317 53 3PY -0.00988 -0.00132 -0.00476 -0.02379 0.00081 54 3PZ -0.02320 -0.01622 -0.00276 -0.04785 0.00129 55 4XX -0.00464 -0.00411 0.00008 0.00010 0.00055 56 4YY -0.00177 -0.00125 -0.00342 -0.00014 -0.00011 57 4ZZ 0.00860 0.00455 0.00229 -0.00148 -0.00043 58 4XY 0.00249 -0.00119 -0.00060 0.00105 -0.00026 59 4XZ 0.00331 -0.00505 0.00035 0.00512 0.00024 60 4YZ 0.00613 0.00155 -0.00276 0.00415 -0.00030 61 5 H 1S 0.01103 0.00909 -0.00455 0.00280 -0.00024 62 2S 0.01062 0.02204 -0.00341 -0.00197 -0.00114 63 6 H 1S -0.00361 -0.00076 -0.00943 0.02497 0.00137 64 2S 0.00097 -0.00618 -0.00177 0.02866 0.00250 65 7 H 1S -0.03206 -0.01669 0.00582 0.00221 0.00458 66 2S -0.04475 -0.04621 -0.00375 0.01693 0.00610 67 8 H 1S -0.01620 0.00408 0.00731 -0.02954 -0.00244 68 2S -0.01437 0.01446 0.00677 -0.04306 -0.00103 69 9 C 1S -0.00040 0.00317 -0.00096 -0.00133 -0.00050 70 2S -0.00631 -0.00581 -0.00158 0.00434 0.00121 71 2PX -0.01557 0.01645 -0.02124 -0.00018 -0.00642 72 2PY 0.00887 0.01834 0.00077 -0.01980 0.00218 73 2PZ 0.00404 -0.02242 0.01483 -0.00082 0.00550 74 3S -0.00130 -0.00671 -0.00008 -0.00728 0.00314 75 3PX -0.00105 0.01960 -0.01035 -0.00997 -0.00457 76 3PY 0.00791 -0.00145 0.00611 -0.00096 0.00247 77 3PZ 0.00824 -0.02258 0.01129 -0.00261 0.00448 78 4XX 0.00048 -0.00095 0.00073 0.00042 0.00002 79 4YY 0.00091 0.00000 0.00033 -0.00013 0.00001 80 4ZZ -0.00076 0.00059 -0.00107 -0.00013 -0.00011 81 4XY 0.00075 0.00378 0.00101 -0.00331 0.00023 82 4XZ -0.00094 0.00169 -0.00101 -0.00148 -0.00002 83 4YZ -0.00172 -0.00388 -0.00112 0.00305 -0.00021 84 10 H 1S 0.00326 0.01991 -0.00386 -0.01165 -0.00039 85 2S 0.00516 0.02251 -0.00370 -0.01651 -0.00119 86 11 C 1S 0.00479 0.00167 -0.00191 0.00396 -0.00149 87 2S 0.00188 -0.00231 0.00685 -0.00722 0.00264 88 2PX -0.00880 -0.06592 -0.01520 0.05403 -0.00496 89 2PY -0.00295 -0.01542 -0.00271 0.01961 -0.00346 90 2PZ 0.03433 0.06244 0.01958 -0.05025 0.00291 91 3S 0.00633 0.00809 0.01662 -0.00659 0.00472 92 3PX -0.01131 -0.04891 -0.01404 0.04815 -0.00307 93 3PY -0.00142 -0.01363 -0.00005 0.01789 -0.00193 94 3PZ 0.01276 0.04703 0.01040 -0.03220 0.00247 95 4XX 0.00712 0.00462 0.00312 -0.00457 -0.00044 96 4YY -0.00221 -0.00123 -0.00109 0.00142 0.00004 97 4ZZ -0.00431 -0.00194 -0.00251 0.00257 0.00018 98 4XY -0.00026 0.00166 -0.00187 -0.00108 -0.00038 99 4XZ -0.00174 -0.00304 -0.00075 0.00144 0.00023 100 4YZ 0.00001 -0.00253 0.00115 -0.00021 0.00043 101 12 H 1S -0.01940 -0.02450 -0.00643 0.01187 0.00237 102 2S -0.02510 -0.02492 -0.01125 0.01827 0.00128 103 13 H 1S 0.11235 0.00498 -0.08410 -0.00403 -0.00852 104 2S 0.03319 -0.01110 -0.07232 0.00219 -0.00500 105 14 H 1S 0.00542 0.01175 -0.00990 -0.00325 -0.00021 106 2S 0.01443 0.02816 -0.00402 -0.00904 -0.00090 107 15 C 1S -0.00917 0.01230 -0.00984 0.00436 -0.00196 108 2S 0.03347 -0.03508 0.02573 -0.01209 0.00317 109 2PX 0.13109 0.04976 0.05354 -0.09573 -0.01090 110 2PY -0.04997 0.06228 -0.00537 0.03267 -0.00515 111 2PZ 0.09084 -0.12909 0.02378 0.02874 0.00700 112 3S -0.02631 0.00785 0.01880 -0.00662 0.00431 113 3PX 0.02877 0.06574 0.01758 -0.05089 -0.00751 114 3PY -0.00108 0.05176 0.00218 -0.00022 -0.00330 115 3PZ 0.00199 -0.06094 -0.00260 0.03336 0.00592 116 4XX 0.00396 0.00568 0.00159 -0.00484 -0.00025 117 4YY -0.00287 -0.00025 -0.00408 0.00198 -0.00020 118 4ZZ -0.00161 -0.00269 -0.00056 0.00448 0.00012 119 4XY -0.00853 -0.00001 0.00027 0.00454 0.00005 120 4XZ 0.00402 -0.00054 0.00162 0.00042 0.00004 121 4YZ -0.00762 0.00548 0.00013 -0.00162 0.00034 122 16 H 1S -0.05772 0.01770 -0.01040 0.00730 0.00307 123 2S -0.05899 0.03768 -0.01145 0.01283 0.00157 124 17 C 1S 0.00597 -0.00436 0.00283 -0.00411 0.00055 125 2S -0.02039 0.01395 -0.01068 0.00853 -0.00122 126 2PX -0.03771 -0.00491 -0.00152 0.03958 -0.00654 127 2PY 0.02414 -0.01848 -0.00565 -0.02546 0.00245 128 2PZ -0.04546 0.03622 -0.01116 -0.01412 0.00489 129 3S -0.00893 -0.03723 -0.02368 0.01303 -0.00039 130 3PX -0.00721 -0.03355 0.00136 0.03090 -0.00408 131 3PY 0.01227 0.01961 0.00590 -0.01856 0.00039 132 3PZ -0.00387 0.00654 -0.00062 -0.02247 0.00387 133 4XX 0.00001 -0.00305 0.00037 0.00162 0.00008 134 4YY 0.00135 0.00079 0.00088 -0.00087 0.00005 135 4ZZ 0.00112 0.00046 -0.00001 -0.00208 -0.00004 136 4XY -0.00563 -0.00236 -0.00276 0.00457 0.00039 137 4XZ 0.00037 -0.00133 0.00020 -0.00042 -0.00001 138 4YZ -0.00433 0.00703 -0.00147 -0.00175 -0.00032 139 18 H 1S 0.04153 -0.02563 0.00658 -0.01358 0.00034 140 2S 0.04888 -0.04372 0.01572 -0.01524 0.00109 141 19 O 1S -0.00072 -0.00230 -0.00275 -0.00410 0.00035 142 2S 0.00713 0.00370 0.00818 0.00911 -0.00046 143 2PX 0.06013 0.03303 0.03524 -0.03604 -0.00293 144 2PY 0.03803 -0.01206 0.00552 -0.01762 -0.00031 145 2PZ -0.09379 -0.02383 -0.05510 0.04423 0.00201 146 3S 0.00113 0.00864 0.00730 0.00831 -0.00246 147 3PX 0.04691 0.02864 0.02789 -0.02876 -0.00148 148 3PY 0.02464 -0.00708 0.00345 -0.01326 -0.00033 149 3PZ -0.06965 -0.02554 -0.04138 0.04033 0.00128 150 4XX -0.00102 0.00166 -0.00027 -0.00089 0.00033 151 4YY 0.00234 -0.00115 0.00011 -0.00071 -0.00001 152 4ZZ 0.00016 -0.00189 0.00023 0.00145 -0.00001 153 4XY 0.00189 0.00172 0.00110 -0.00119 -0.00010 154 4XZ 0.00061 -0.00060 0.00050 0.00008 -0.00002 155 4YZ -0.00343 -0.00027 -0.00176 0.00116 0.00021 156 20 O 1S 0.00478 0.00034 0.00292 -0.00037 0.00005 157 2S -0.01174 0.00062 -0.00709 -0.00261 0.00009 158 2PX 0.01340 -0.00597 0.01719 0.00465 0.00284 159 2PY 0.01504 -0.01028 0.00351 0.00627 -0.00057 160 2PZ -0.00941 -0.00676 -0.01291 0.01134 -0.00300 161 3S -0.02205 -0.00578 -0.01075 0.01418 -0.00127 162 3PX 0.00990 -0.00764 0.01269 0.00164 0.00285 163 3PY 0.01203 -0.00555 0.00296 0.00118 -0.00037 164 3PZ -0.00810 -0.00206 -0.01200 0.00637 -0.00270 165 4XX -0.00027 -0.00061 0.00014 -0.00022 0.00027 166 4YY -0.00009 0.00059 -0.00005 -0.00109 0.00006 167 4ZZ 0.00112 0.00155 0.00034 -0.00116 -0.00011 168 4XY -0.00078 -0.00003 -0.00066 0.00012 -0.00012 169 4XZ -0.00042 0.00039 -0.00024 -0.00009 -0.00002 170 4YZ -0.00012 -0.00021 0.00012 0.00030 -0.00002 171 21 C 1S -0.00427 -0.00077 -0.00191 0.00078 0.00004 172 2S 0.00569 0.00092 0.00096 -0.00391 0.00020 173 2PX -0.01577 -0.00104 -0.00453 0.00865 0.00021 174 2PY -0.00789 0.00267 0.00142 0.00227 0.00035 175 2PZ 0.01038 -0.00059 0.00641 0.00420 -0.00101 176 3S 0.00771 0.00509 0.00322 -0.00671 0.00069 177 3PX -0.00049 0.00104 0.00155 0.00250 -0.00030 178 3PY 0.00407 0.00170 0.00207 -0.00056 -0.00023 179 3PZ -0.00685 -0.00524 -0.00533 0.00993 -0.00113 180 4XX -0.00398 -0.00129 -0.00246 0.00156 0.00006 181 4YY -0.00117 0.00005 -0.00051 0.00071 -0.00003 182 4ZZ 0.00503 0.00109 0.00301 -0.00210 -0.00004 183 4XY -0.00072 -0.00172 -0.00061 0.00133 0.00015 184 4XZ 0.00050 -0.00014 -0.00009 -0.00040 -0.00006 185 4YZ 0.00382 0.00104 0.00135 -0.00158 -0.00024 186 22 H 1S -0.01834 -0.00436 -0.01006 0.00827 0.00012 187 2S -0.02970 -0.00959 -0.01784 0.01474 -0.00027 188 23 H 1S 0.02159 0.00373 0.01273 -0.00672 -0.00017 189 2S 0.03437 0.00893 0.02261 -0.01664 0.00052 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00073 0.00145 43 4XY -0.00013 0.00035 0.00042 44 4XZ -0.00039 0.00006 -0.00009 0.00069 45 4YZ 0.00011 0.00004 0.00027 -0.00008 0.00065 46 4 C 1S 0.00168 -0.00511 -0.00133 -0.00200 -0.00340 47 2S -0.00345 0.00884 0.00249 0.00367 0.00664 48 2PX 0.00095 -0.00570 0.00081 0.00911 -0.00319 49 2PY 0.00951 -0.00773 0.00065 -0.00272 0.00438 50 2PZ 0.00364 0.00069 -0.00406 -0.00358 -0.00854 51 3S -0.00684 0.01172 0.00382 0.00372 0.00655 52 3PX 0.00064 -0.00266 0.00044 0.00421 -0.00139 53 3PY 0.00362 -0.00391 -0.00012 -0.00107 0.00182 54 3PZ 0.00256 -0.00033 -0.00239 -0.00117 -0.00426 55 4XX -0.00029 0.00004 -0.00017 0.00027 -0.00039 56 4YY 0.00085 -0.00055 0.00004 -0.00019 0.00020 57 4ZZ -0.00039 0.00029 -0.00001 -0.00011 -0.00009 58 4XY 0.00004 0.00009 -0.00006 -0.00038 0.00013 59 4XZ -0.00016 -0.00052 -0.00012 0.00062 0.00011 60 4YZ 0.00031 -0.00033 0.00008 0.00002 0.00031 61 5 H 1S -0.00155 0.00123 -0.00019 -0.00082 -0.00098 62 2S -0.00211 0.00239 -0.00041 -0.00093 -0.00075 63 6 H 1S -0.00100 -0.00013 -0.00010 0.00069 -0.00104 64 2S -0.00204 -0.00038 0.00006 0.00099 -0.00117 65 7 H 1S -0.00287 0.00116 -0.00001 0.00707 -0.00220 66 2S -0.00199 -0.00220 -0.00146 0.00575 -0.00327 67 8 H 1S -0.00242 0.00811 -0.00106 -0.00401 -0.00143 68 2S -0.00166 0.00535 -0.00102 -0.00503 -0.00280 69 9 C 1S -0.00011 0.00057 -0.00027 0.00026 0.00015 70 2S 0.00040 -0.00090 0.00041 -0.00034 -0.00011 71 2PX 0.00097 0.00319 -0.00142 0.00302 0.00055 72 2PY -0.00126 -0.00002 -0.00056 -0.00109 0.00046 73 2PZ -0.00060 -0.00255 0.00099 -0.00228 -0.00052 74 3S 0.00159 -0.00306 0.00029 -0.00172 -0.00055 75 3PX 0.00070 0.00203 -0.00087 0.00155 0.00013 76 3PY -0.00134 -0.00063 0.00000 -0.00055 0.00041 77 3PZ -0.00045 -0.00256 0.00032 -0.00176 -0.00046 78 4XX -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 79 4YY 0.00000 -0.00004 0.00001 -0.00003 -0.00001 80 4ZZ 0.00000 0.00012 -0.00007 0.00008 0.00007 81 4XY -0.00013 0.00002 0.00010 -0.00023 -0.00004 82 4XZ -0.00001 0.00009 -0.00005 -0.00002 0.00000 83 4YZ 0.00009 0.00009 -0.00009 0.00015 0.00003 84 10 H 1S -0.00023 0.00048 -0.00024 0.00001 0.00028 85 2S -0.00023 0.00102 -0.00025 0.00013 0.00010 86 11 C 1S 0.00012 -0.00031 -0.00016 0.00082 0.00007 87 2S -0.00134 -0.00051 0.00064 -0.00233 -0.00042 88 2PX 0.00229 0.00005 -0.00255 0.00541 0.00117 89 2PY 0.00230 -0.00012 0.00041 0.00262 -0.00042 90 2PZ -0.00079 -0.00138 0.00184 -0.00200 -0.00099 91 3S -0.00364 -0.00023 0.00142 -0.00285 0.00038 92 3PX 0.00184 -0.00015 -0.00135 0.00369 0.00132 93 3PY -0.00001 0.00089 0.00003 0.00203 0.00012 94 3PZ -0.00113 -0.00026 0.00168 -0.00204 0.00000 95 4XX 0.00003 0.00011 -0.00002 0.00022 -0.00008 96 4YY 0.00015 -0.00007 0.00001 -0.00004 0.00001 97 4ZZ -0.00003 0.00003 -0.00004 -0.00003 0.00010 98 4XY 0.00013 0.00018 -0.00002 0.00006 -0.00001 99 4XZ -0.00003 -0.00010 -0.00009 -0.00003 0.00000 100 4YZ -0.00015 -0.00011 0.00003 -0.00023 -0.00001 101 12 H 1S -0.00130 0.00016 -0.00041 -0.00177 0.00041 102 2S -0.00061 0.00053 -0.00025 -0.00071 0.00067 103 13 H 1S 0.01671 -0.00993 -0.00155 -0.00194 0.00169 104 2S 0.01588 -0.00874 -0.00135 -0.00309 0.00103 105 14 H 1S 0.00086 -0.00008 -0.00059 -0.00022 0.00041 106 2S 0.00150 -0.00030 -0.00078 -0.00062 0.00057 107 15 C 1S 0.00153 0.00016 0.00334 -0.00415 0.00299 108 2S -0.00338 -0.00117 -0.00665 0.00766 -0.00599 109 2PX -0.00154 0.00181 -0.00345 0.00321 -0.00806 110 2PY 0.01234 -0.00100 -0.00260 -0.00661 -0.00167 111 2PZ -0.00145 -0.01328 -0.00806 0.00047 -0.00180 112 3S -0.00597 0.00227 -0.00401 0.00598 -0.00436 113 3PX -0.00072 0.00471 0.00042 0.00115 -0.00322 114 3PY 0.00312 0.00133 0.00006 -0.00283 0.00034 115 3PZ -0.00082 -0.00632 -0.00233 -0.00064 0.00096 116 4XX -0.00024 0.00025 0.00028 -0.00010 0.00001 117 4YY 0.00096 -0.00037 -0.00009 -0.00031 0.00002 118 4ZZ -0.00047 0.00030 0.00028 0.00010 0.00044 119 4XY -0.00024 0.00056 0.00027 0.00010 0.00010 120 4XZ -0.00056 0.00018 -0.00003 0.00045 0.00005 121 4YZ -0.00029 0.00043 0.00026 -0.00003 0.00013 122 16 H 1S -0.00534 0.00632 0.00350 0.00387 0.00211 123 2S -0.00515 0.00695 0.00520 0.00176 0.00394 124 17 C 1S -0.00184 0.00071 0.00099 0.00063 0.00075 125 2S 0.00439 -0.00116 -0.00185 -0.00122 -0.00145 126 2PX 0.00163 0.00388 0.00106 0.00247 -0.00232 127 2PY -0.00978 0.00241 0.00569 0.00137 0.00453 128 2PZ 0.00044 -0.00350 -0.00147 -0.00178 0.00111 129 3S 0.00672 -0.00419 -0.00341 -0.00159 -0.00237 130 3PX 0.00057 0.00209 -0.00024 0.00231 -0.00190 131 3PY -0.00498 0.00246 0.00201 0.00038 0.00139 132 3PZ -0.00061 -0.00267 -0.00151 -0.00107 0.00022 133 4XX -0.00015 0.00001 0.00021 0.00001 0.00008 134 4YY -0.00003 -0.00001 -0.00031 0.00021 -0.00023 135 4ZZ -0.00027 0.00015 0.00018 0.00003 0.00018 136 4XY 0.00013 -0.00015 0.00009 -0.00008 0.00029 137 4XZ -0.00009 -0.00001 0.00005 0.00004 0.00004 138 4YZ 0.00012 0.00047 0.00023 -0.00001 0.00003 139 18 H 1S -0.00257 0.00002 0.00085 0.00030 0.00058 140 2S -0.00387 -0.00050 0.00037 0.00117 0.00017 141 19 O 1S 0.00017 0.00016 0.00005 -0.00011 0.00000 142 2S -0.00051 -0.00055 -0.00017 0.00025 0.00013 143 2PX 0.00016 0.00087 0.00094 0.00017 -0.00009 144 2PY 0.00000 0.00000 -0.00031 0.00046 -0.00005 145 2PZ 0.00057 0.00045 0.00014 -0.00175 0.00007 146 3S 0.00010 0.00027 -0.00047 0.00070 -0.00070 147 3PX -0.00020 0.00035 0.00083 -0.00011 0.00009 148 3PY 0.00005 0.00008 -0.00030 0.00019 -0.00017 149 3PZ 0.00055 0.00015 -0.00014 -0.00076 0.00036 150 4XX -0.00011 -0.00007 0.00008 -0.00020 0.00001 151 4YY 0.00002 -0.00005 -0.00002 0.00001 0.00004 152 4ZZ -0.00003 -0.00002 -0.00004 0.00007 0.00006 153 4XY -0.00001 0.00005 0.00003 -0.00002 0.00002 154 4XZ -0.00003 0.00000 -0.00003 -0.00005 0.00000 155 4YZ -0.00004 0.00000 0.00003 -0.00017 0.00002 156 20 O 1S -0.00013 -0.00024 0.00001 -0.00001 -0.00001 157 2S 0.00025 0.00047 -0.00007 -0.00013 -0.00003 158 2PX -0.00074 -0.00252 0.00087 -0.00149 -0.00036 159 2PY 0.00051 -0.00016 0.00024 0.00050 0.00001 160 2PZ 0.00126 0.00186 -0.00054 0.00179 0.00037 161 3S 0.00029 0.00151 0.00019 0.00050 0.00001 162 3PX -0.00057 -0.00228 0.00059 -0.00134 -0.00031 163 3PY 0.00046 -0.00020 0.00018 0.00030 -0.00001 164 3PZ 0.00102 0.00155 -0.00056 0.00155 0.00033 165 4XX -0.00002 -0.00012 0.00002 -0.00009 0.00000 166 4YY -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 167 4ZZ -0.00001 0.00003 -0.00002 0.00003 0.00001 168 4XY 0.00005 0.00008 -0.00001 0.00007 0.00001 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 -0.00004 0.00001 0.00002 -0.00002 171 21 C 1S 0.00013 0.00003 -0.00003 0.00016 -0.00007 172 2S -0.00018 0.00009 -0.00003 -0.00059 0.00011 173 2PX 0.00006 -0.00010 0.00012 0.00040 -0.00005 174 2PY -0.00002 -0.00026 -0.00017 0.00029 -0.00002 175 2PZ 0.00037 0.00014 -0.00013 0.00018 0.00016 176 3S -0.00020 -0.00002 0.00016 -0.00113 0.00013 177 3PX -0.00012 0.00010 0.00009 0.00002 -0.00009 178 3PY 0.00008 -0.00009 -0.00006 0.00014 0.00004 179 3PZ 0.00041 0.00051 -0.00026 0.00024 0.00028 180 4XX 0.00002 0.00004 -0.00004 0.00007 0.00002 181 4YY 0.00002 0.00002 0.00003 -0.00003 0.00000 182 4ZZ -0.00004 -0.00008 0.00001 0.00000 -0.00001 183 4XY -0.00002 -0.00010 0.00001 -0.00004 -0.00001 184 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00000 185 4YZ 0.00002 0.00009 0.00000 0.00009 0.00001 186 22 H 1S 0.00009 0.00020 -0.00012 0.00031 0.00004 187 2S 0.00042 0.00041 -0.00035 0.00087 0.00012 188 23 H 1S -0.00012 -0.00023 0.00000 -0.00017 -0.00002 189 2S -0.00043 -0.00084 0.00028 -0.00005 -0.00029 46 47 48 49 50 46 4 C 1S 2.05092 47 2S -0.05341 0.30682 48 2PX -0.00090 0.00094 0.41187 49 2PY 0.00199 -0.00122 -0.00499 0.38124 50 2PZ -0.00339 0.00249 -0.00313 -0.00574 0.38896 51 3S -0.18587 0.27976 -0.00647 0.00793 -0.02479 52 3PX -0.00226 0.00385 0.18595 -0.00355 0.00071 53 3PY -0.00044 -0.00253 0.00076 0.17352 -0.00966 54 3PZ -0.00163 0.00937 0.00744 -0.00607 0.17988 55 4XX -0.01787 0.00019 0.01073 -0.01029 0.01115 56 4YY -0.01551 -0.00514 0.00055 0.01508 -0.00104 57 4ZZ -0.01630 -0.00351 -0.01053 -0.00820 -0.00579 58 4XY 0.00055 -0.00106 -0.01581 0.00029 0.00039 59 4XZ 0.00050 -0.00110 0.01494 -0.00053 -0.01187 60 4YZ 0.00140 -0.00268 -0.00003 0.00068 -0.01285 61 5 H 1S 0.00761 -0.01999 -0.02271 -0.02939 -0.00277 62 2S 0.00792 -0.01755 -0.04405 -0.05181 -0.00222 63 6 H 1S 0.00840 -0.02009 0.01885 -0.02735 -0.01613 64 2S 0.01010 -0.02085 0.03502 -0.05263 -0.02227 65 7 H 1S -0.05307 0.10305 0.24409 -0.09278 0.06748 66 2S -0.00470 0.02007 0.21327 -0.07578 0.05573 67 8 H 1S -0.05287 0.10196 -0.18019 -0.08044 0.17924 68 2S -0.00700 0.02105 -0.16489 -0.06621 0.15938 69 9 C 1S -0.00135 0.00331 0.00010 0.00131 -0.00447 70 2S 0.00251 -0.00446 -0.00034 -0.00181 0.00621 71 2PX -0.00749 0.01644 -0.00553 0.00835 -0.02316 72 2PY 0.00026 -0.00226 0.00294 -0.00296 -0.00041 73 2PZ 0.00676 -0.01384 0.00339 -0.00670 0.01780 74 3S 0.00525 -0.02179 -0.00052 -0.00379 0.04389 75 3PX -0.00501 0.00781 -0.01195 0.01243 -0.01016 76 3PY 0.00098 0.00160 0.00918 -0.00419 -0.00922 77 3PZ 0.00473 -0.01516 0.00204 -0.00047 0.02306 78 4XX 0.00003 0.00002 -0.00010 -0.00020 -0.00037 79 4YY -0.00008 0.00002 -0.00039 0.00053 0.00052 80 4ZZ -0.00049 0.00104 0.00049 0.00051 -0.00123 81 4XY 0.00020 -0.00069 -0.00069 0.00008 0.00080 82 4XZ 0.00000 -0.00019 -0.00064 0.00001 0.00047 83 4YZ -0.00011 0.00086 0.00045 -0.00028 -0.00108 84 10 H 1S -0.00132 0.00099 -0.00111 0.00171 -0.00124 85 2S -0.00232 0.00125 -0.00626 0.00757 -0.00091 86 11 C 1S -0.00160 0.00237 0.00275 0.00037 -0.00219 87 2S 0.00232 -0.00724 -0.00839 0.00113 0.01167 88 2PX -0.00601 0.01600 0.01449 0.00147 -0.01969 89 2PY -0.00138 0.00410 0.00285 0.00184 -0.00129 90 2PZ 0.00522 -0.01807 -0.01390 0.00170 0.01865 91 3S 0.00606 -0.00124 -0.00167 -0.00813 -0.01871 92 3PX -0.00470 0.01725 0.02393 0.00041 -0.03174 93 3PY -0.00098 0.01047 0.00749 -0.00132 -0.02065 94 3PZ 0.00664 -0.00698 -0.00780 -0.00013 0.00120 95 4XX -0.00063 0.00056 0.00092 0.00003 -0.00036 96 4YY 0.00003 -0.00028 -0.00017 0.00039 0.00086 97 4ZZ -0.00062 0.00051 0.00050 0.00048 -0.00154 98 4XY -0.00037 0.00055 -0.00007 0.00037 -0.00068 99 4XZ 0.00066 -0.00101 -0.00114 0.00007 0.00209 100 4YZ 0.00023 -0.00046 0.00049 -0.00025 0.00104 101 12 H 1S 0.00045 0.00109 0.00161 -0.00109 -0.00103 102 2S 0.00048 0.00573 0.00506 0.00098 -0.00802 103 13 H 1S 0.01166 -0.02374 0.00669 0.03134 0.03239 104 2S 0.01409 -0.02636 0.01508 0.05918 0.06667 105 14 H 1S -0.00717 0.01458 -0.00152 0.03618 -0.00436 106 2S -0.00907 0.01876 -0.00486 0.06044 -0.01996 107 15 C 1S -0.00300 0.00649 -0.00839 -0.00131 -0.01208 108 2S 0.00562 -0.01505 0.02187 0.00320 0.03132 109 2PX 0.00514 -0.01443 -0.00068 0.00230 0.04903 110 2PY -0.00155 0.00591 -0.01086 0.00421 -0.00702 111 2PZ 0.01145 -0.02805 0.03290 0.00690 0.02308 112 3S 0.00522 -0.00898 0.02769 -0.00916 0.00219 113 3PX 0.00086 0.00033 -0.00835 -0.00778 0.01028 114 3PY -0.00403 0.00849 -0.02936 0.00646 -0.03196 115 3PZ 0.00805 -0.01522 0.02850 0.00236 -0.00729 116 4XX -0.00046 0.00036 -0.00027 -0.00009 -0.00133 117 4YY 0.00081 -0.00158 0.00138 0.00124 0.00397 118 4ZZ -0.00156 0.00302 -0.00377 -0.00210 -0.00733 119 4XY -0.00079 0.00173 -0.00102 -0.00250 -0.00402 120 4XZ -0.00073 0.00157 -0.00129 -0.00116 -0.00607 121 4YZ -0.00027 0.00069 -0.00015 0.00024 -0.00075 122 16 H 1S -0.00710 0.01561 -0.01137 -0.01107 -0.03375 123 2S -0.00909 0.02150 -0.02682 -0.01595 -0.06649 124 17 C 1S -0.00267 0.00479 -0.00207 0.00389 -0.00787 125 2S 0.00503 -0.00883 0.00444 -0.00856 0.01255 126 2PX 0.00128 0.00214 -0.00673 -0.02849 -0.01132 127 2PY -0.00375 0.00680 -0.00763 -0.01161 -0.02366 128 2PZ 0.00577 -0.01508 0.00880 -0.00379 0.02038 129 3S 0.01091 -0.02105 0.01313 -0.01904 0.07873 130 3PX 0.00010 0.00217 -0.00579 -0.01995 0.00222 131 3PY -0.00349 0.00597 -0.01726 -0.00708 -0.02448 132 3PZ 0.00343 -0.00990 0.00098 0.00332 0.03398 133 4XX 0.00000 0.00002 0.00032 -0.00082 -0.00066 134 4YY -0.00020 0.00036 0.00065 0.00190 0.00059 135 4ZZ -0.00037 0.00057 -0.00085 -0.00047 -0.00074 136 4XY -0.00004 0.00040 0.00037 0.00034 -0.00159 137 4XZ 0.00009 -0.00017 -0.00006 -0.00073 0.00000 138 4YZ -0.00021 0.00066 -0.00122 -0.00083 -0.00020 139 18 H 1S -0.00090 0.00147 0.00009 0.00103 -0.00298 140 2S -0.00047 -0.00005 0.00382 0.00097 0.00410 141 19 O 1S -0.00055 0.00098 0.00447 -0.00124 -0.00164 142 2S 0.00228 -0.00251 -0.00960 0.00339 0.00098 143 2PX -0.00379 0.01215 0.01821 -0.00614 -0.00592 144 2PY -0.00114 -0.00118 0.00505 -0.00451 0.00074 145 2PZ 0.00311 -0.00875 -0.02211 0.00844 -0.00282 146 3S -0.00117 -0.00487 -0.02701 0.00435 0.01800 147 3PX -0.00096 0.00698 0.01208 -0.00447 -0.00653 148 3PY -0.00086 -0.00248 -0.00199 -0.00334 0.00534 149 3PZ 0.00115 -0.00345 -0.01266 0.00584 -0.00685 150 4XX 0.00046 -0.00072 -0.00018 0.00039 0.00000 151 4YY 0.00040 -0.00042 -0.00023 -0.00003 -0.00064 152 4ZZ 0.00021 0.00056 0.00142 -0.00010 -0.00159 153 4XY -0.00008 0.00060 0.00078 -0.00045 -0.00066 154 4XZ 0.00030 -0.00048 -0.00179 0.00033 0.00045 155 4YZ 0.00031 -0.00067 -0.00146 0.00046 -0.00005 156 20 O 1S 0.00035 -0.00090 -0.00001 -0.00021 0.00074 157 2S -0.00036 0.00121 0.00059 0.00148 -0.00001 158 2PX 0.00404 -0.00893 0.00208 0.00086 0.00992 159 2PY -0.00108 0.00204 0.00350 0.00314 -0.00004 160 2PZ -0.00486 0.01105 0.00420 0.00132 -0.00776 161 3S -0.00303 0.00783 -0.00134 -0.00366 -0.01229 162 3PX 0.00391 -0.00955 0.00212 0.00074 0.01197 163 3PY -0.00036 0.00119 0.00403 0.00359 0.00176 164 3PZ -0.00479 0.00936 0.00351 0.00253 -0.00679 165 4XX 0.00039 -0.00038 0.00086 0.00007 0.00102 166 4YY 0.00020 -0.00039 -0.00015 0.00010 0.00069 167 4ZZ 0.00013 0.00007 -0.00014 0.00042 -0.00005 168 4XY -0.00012 0.00032 -0.00017 0.00007 -0.00049 169 4XZ -0.00004 0.00003 -0.00017 0.00007 -0.00004 170 4YZ 0.00012 -0.00006 0.00007 -0.00019 -0.00002 171 21 C 1S -0.00065 0.00137 0.00330 -0.00005 0.00042 172 2S 0.00156 -0.00373 -0.00908 -0.00032 -0.00083 173 2PX -0.00190 0.00417 0.00788 0.00096 0.00238 174 2PY 0.00001 0.00041 0.00185 0.00005 0.00246 175 2PZ 0.00281 -0.00423 -0.01836 0.00432 -0.00496 176 3S 0.00356 -0.00479 -0.01120 0.00019 -0.00241 177 3PX 0.00052 -0.00167 -0.00735 -0.00476 0.00093 178 3PY 0.00086 -0.00110 -0.00496 0.00071 0.00067 179 3PZ 0.00190 -0.00207 -0.01921 0.00414 -0.00710 180 4XX -0.00032 0.00025 0.00064 0.00036 0.00001 181 4YY -0.00006 0.00027 0.00022 0.00026 -0.00012 182 4ZZ 0.00026 -0.00041 -0.00038 -0.00035 -0.00005 183 4XY 0.00015 -0.00060 -0.00009 0.00014 0.00029 184 4XZ 0.00001 -0.00004 -0.00050 0.00006 0.00002 185 4YZ -0.00031 0.00062 0.00027 -0.00019 -0.00046 186 22 H 1S -0.00148 0.00243 0.00374 0.00103 0.00045 187 2S -0.00291 0.00564 0.00936 0.00522 -0.00186 188 23 H 1S 0.00270 -0.00473 -0.00806 -0.00102 -0.00060 189 2S -0.00010 -0.00131 0.01067 -0.00202 0.00672 51 52 53 54 55 51 3S 0.30211 52 3PX -0.00137 0.08585 53 3PY 0.00729 -0.00186 0.08587 54 3PZ -0.00700 0.00655 -0.00765 0.09074 55 4XX -0.00035 0.00492 -0.00456 0.00529 0.00114 56 4YY -0.00514 0.00019 0.00601 -0.00086 -0.00033 57 4ZZ -0.00015 -0.00477 -0.00319 -0.00238 -0.00017 58 4XY -0.00117 -0.00724 -0.00005 -0.00023 -0.00040 59 4XZ -0.00235 0.00665 0.00025 -0.00508 0.00023 60 4YZ -0.00250 -0.00017 0.00091 -0.00612 -0.00042 61 5 H 1S -0.01940 -0.01472 -0.01812 -0.00844 -0.00095 62 2S -0.00380 -0.02327 -0.02465 -0.00581 -0.00070 63 6 H 1S -0.03336 0.00937 -0.01272 -0.01225 0.00039 64 2S -0.03229 0.01824 -0.02122 -0.01141 0.00189 65 7 H 1S 0.08095 0.11189 -0.04137 0.03912 0.01150 66 2S -0.00681 0.09433 -0.02997 0.02564 0.01044 67 8 H 1S 0.09108 -0.07905 -0.04179 0.08298 0.00242 68 2S 0.01901 -0.07319 -0.03399 0.07124 0.00130 69 9 C 1S 0.00485 -0.00199 -0.00085 -0.00127 -0.00017 70 2S -0.00903 0.00102 0.00100 0.00195 0.00043 71 2PX 0.04192 -0.01623 0.00750 -0.01812 -0.00142 72 2PY 0.00883 0.00246 -0.00146 -0.00012 -0.00011 73 2PZ -0.03612 0.00601 -0.01047 0.01474 0.00136 74 3S -0.04200 0.00318 -0.00213 0.02033 0.00139 75 3PX 0.02839 -0.01262 0.00968 -0.00941 -0.00147 76 3PY 0.00534 0.00702 -0.00077 -0.00151 0.00037 77 3PZ -0.03137 0.00618 -0.00394 0.01530 0.00129 78 4XX -0.00109 -0.00048 -0.00025 -0.00021 0.00000 79 4YY 0.00032 0.00016 0.00050 0.00046 0.00000 80 4ZZ 0.00204 0.00013 0.00008 -0.00077 -0.00004 81 4XY 0.00000 -0.00060 0.00040 0.00015 -0.00007 82 4XZ 0.00124 -0.00079 0.00020 -0.00018 -0.00003 83 4YZ -0.00020 -0.00027 -0.00075 -0.00029 0.00007 84 10 H 1S 0.01424 0.00070 0.00473 -0.00305 -0.00050 85 2S 0.01824 -0.00230 0.00674 -0.00338 -0.00091 86 11 C 1S 0.00255 0.00446 0.00152 -0.00310 -0.00041 87 2S -0.00748 -0.00430 0.00070 0.00599 0.00046 88 2PX 0.01136 0.01166 -0.00823 -0.00174 0.00106 89 2PY -0.00173 0.00524 0.00236 0.00097 -0.00006 90 2PZ -0.00088 0.00414 0.00978 0.00680 -0.00135 91 3S 0.00821 -0.00074 -0.00021 -0.00600 0.00009 92 3PX 0.00614 0.01151 -0.00631 -0.01037 0.00075 93 3PY 0.01294 0.00524 -0.00021 -0.00826 -0.00012 94 3PZ 0.00619 -0.00039 0.00482 -0.00125 -0.00115 95 4XX 0.00264 0.00163 -0.00103 0.00221 -0.00015 96 4YY -0.00173 -0.00055 0.00030 -0.00003 0.00004 97 4ZZ 0.00032 -0.00056 0.00096 -0.00250 0.00005 98 4XY 0.00252 -0.00074 0.00040 -0.00077 -0.00009 99 4XZ -0.00127 -0.00019 0.00011 0.00054 0.00012 100 4YZ -0.00140 0.00029 -0.00086 0.00120 0.00013 101 12 H 1S -0.00629 -0.00653 -0.00366 -0.00270 0.00098 102 2S -0.00090 -0.00371 -0.00288 -0.00756 0.00068 103 13 H 1S -0.06427 0.00614 0.00754 0.02545 -0.00156 104 2S -0.06879 0.00962 0.01770 0.03802 -0.00043 105 14 H 1S 0.04598 -0.00397 0.03698 -0.00020 -0.00081 106 2S 0.05206 -0.00611 0.04914 -0.00660 -0.00228 107 15 C 1S 0.00759 -0.00454 -0.00411 -0.00802 -0.00114 108 2S -0.01648 0.00903 0.00872 0.01863 0.00235 109 2PX 0.00176 -0.00129 0.00736 0.04075 -0.00086 110 2PY -0.01094 -0.00743 0.00451 0.00838 -0.00219 111 2PZ -0.07811 0.01497 0.02097 0.02261 0.00526 112 3S 0.01675 0.00630 0.01091 -0.00610 0.00156 113 3PX 0.02533 -0.00640 -0.00283 0.00784 -0.00186 114 3PY 0.02143 -0.01540 0.00708 -0.01123 -0.00296 115 3PZ -0.03851 0.01190 0.00932 -0.00484 0.00260 116 4XX 0.00276 -0.00006 0.00008 -0.00042 -0.00019 117 4YY -0.00435 0.00070 -0.00008 0.00203 0.00007 118 4ZZ 0.00350 -0.00170 -0.00119 -0.00434 -0.00013 119 4XY 0.00172 -0.00039 -0.00210 -0.00271 -0.00006 120 4XZ 0.00278 -0.00059 -0.00026 -0.00304 -0.00013 121 4YZ 0.00357 -0.00017 -0.00024 -0.00128 -0.00012 122 16 H 1S 0.04177 -0.00463 -0.01305 -0.02990 -0.00119 123 2S 0.05148 -0.01221 -0.01571 -0.04622 -0.00276 124 17 C 1S 0.01324 -0.00106 0.00348 -0.00485 -0.00029 125 2S -0.02297 0.00172 -0.00737 0.00736 0.00034 126 2PX -0.02357 -0.00051 -0.02761 -0.00614 -0.00037 127 2PY 0.03019 -0.00183 -0.00891 -0.02432 0.00022 128 2PZ -0.00945 0.00167 0.00193 0.00454 0.00077 129 3S -0.06111 0.00821 -0.01689 0.04099 0.00343 130 3PX -0.01895 -0.00075 -0.01749 0.00211 0.00067 131 3PY 0.02946 -0.00912 -0.00055 -0.01698 -0.00109 132 3PZ -0.00436 -0.00002 0.00540 0.01558 0.00115 133 4XX -0.00151 0.00052 -0.00108 -0.00033 0.00006 134 4YY 0.00205 -0.00004 0.00223 0.00057 0.00000 135 4ZZ 0.00193 -0.00043 -0.00055 -0.00068 -0.00005 136 4XY -0.00050 0.00021 0.00015 -0.00145 0.00006 137 4XZ -0.00079 0.00014 -0.00102 -0.00003 0.00003 138 4YZ 0.00335 -0.00073 -0.00067 -0.00060 -0.00020 139 18 H 1S 0.00354 0.00130 -0.00023 -0.00070 0.00044 140 2S -0.00168 0.00383 -0.00067 0.00421 0.00114 141 19 O 1S 0.00837 0.00231 -0.00264 0.00095 0.00014 142 2S -0.01855 -0.00415 0.00503 -0.00118 -0.00029 143 2PX 0.01250 0.01347 -0.01904 0.02775 -0.00092 144 2PY 0.03111 0.01809 -0.00892 0.01362 0.00024 145 2PZ -0.02063 -0.03045 0.03005 -0.04820 0.00025 146 3S -0.02748 -0.01420 0.00733 0.00314 -0.00059 147 3PX 0.00875 0.01047 -0.01349 0.01960 -0.00078 148 3PY 0.01881 0.00958 -0.00610 0.01098 0.00013 149 3PZ -0.01344 -0.01985 0.02004 -0.03601 0.00032 150 4XX -0.00045 -0.00034 0.00079 -0.00089 -0.00003 151 4YY 0.00149 0.00081 -0.00051 0.00054 -0.00002 152 4ZZ -0.00030 0.00048 -0.00047 -0.00017 0.00005 153 4XY 0.00034 0.00029 -0.00084 0.00070 -0.00005 154 4XZ -0.00070 -0.00073 -0.00010 0.00054 -0.00003 155 4YZ -0.00142 -0.00148 0.00138 -0.00194 0.00000 156 20 O 1S -0.00140 0.00066 -0.00032 0.00120 0.00004 157 2S 0.00520 -0.00116 0.00170 -0.00313 -0.00018 158 2PX -0.02579 0.00456 0.00796 0.00206 0.00035 159 2PY 0.00373 0.01137 0.00147 0.00662 0.00002 160 2PZ 0.01643 0.00984 -0.00791 0.00188 -0.00015 161 3S 0.00763 -0.00275 -0.00055 -0.01043 -0.00035 162 3PX -0.02367 0.00318 0.00614 0.00362 0.00055 163 3PY 0.00328 0.00885 0.00121 0.00583 0.00000 164 3PZ 0.01702 0.00549 -0.00421 -0.00022 -0.00026 165 4XX -0.00092 0.00070 -0.00017 0.00061 0.00007 166 4YY -0.00005 -0.00042 0.00012 0.00010 0.00001 167 4ZZ 0.00064 -0.00017 0.00046 0.00006 -0.00005 168 4XY 0.00066 -0.00030 -0.00028 -0.00015 -0.00001 169 4XZ 0.00026 -0.00021 0.00025 -0.00019 -0.00001 170 4YZ -0.00011 -0.00039 0.00016 -0.00026 0.00000 171 21 C 1S 0.00215 0.00092 -0.00061 -0.00086 -0.00002 172 2S -0.00212 -0.00275 0.00100 0.00004 -0.00013 173 2PX 0.00324 0.00254 -0.00029 -0.00164 -0.00008 174 2PY -0.00568 0.00022 -0.00102 0.00025 0.00010 175 2PZ -0.01753 -0.00969 0.00548 0.00069 -0.00011 176 3S -0.00295 -0.00372 0.00052 0.00039 -0.00031 177 3PX -0.00222 -0.00300 -0.00296 0.00092 -0.00023 178 3PY -0.00041 0.00015 -0.00061 0.00171 -0.00022 179 3PZ -0.00572 -0.01057 0.00458 -0.00645 -0.00043 180 4XX 0.00118 -0.00002 0.00041 -0.00132 0.00004 181 4YY -0.00037 -0.00006 0.00036 -0.00059 -0.00002 182 4ZZ -0.00068 0.00030 -0.00068 0.00184 -0.00001 183 4XY -0.00087 -0.00002 0.00095 -0.00079 0.00006 184 4XZ 0.00079 -0.00006 -0.00017 0.00014 -0.00002 185 4YZ 0.00190 0.00109 -0.00100 0.00153 -0.00005 186 22 H 1S 0.00559 0.00051 0.00112 -0.00514 0.00001 187 2S 0.00914 0.00123 0.00425 -0.01008 0.00014 188 23 H 1S -0.01212 -0.00232 0.00035 0.00659 0.00011 189 2S -0.00944 0.00804 -0.00284 0.01557 0.00053 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00033 0.00105 58 4XY 0.00003 0.00038 0.00096 59 4XZ 0.00007 -0.00033 -0.00054 0.00130 60 4YZ 0.00025 0.00018 0.00004 0.00042 0.00091 61 5 H 1S 0.00174 0.00161 0.00761 -0.00092 0.00178 62 2S -0.00149 0.00325 0.00741 -0.00198 0.00144 63 6 H 1S 0.00276 -0.00026 -0.00568 0.00207 0.00549 64 2S -0.00032 0.00040 -0.00580 0.00284 0.00499 65 7 H 1S -0.00487 -0.00663 -0.01023 0.00742 -0.00360 66 2S -0.00282 -0.00648 -0.00916 0.00856 -0.00244 67 8 H 1S -0.00576 0.00364 0.00695 -0.01312 -0.00750 68 2S -0.00434 0.00446 0.00698 -0.01252 -0.00651 69 9 C 1S 0.00005 0.00010 -0.00010 0.00018 0.00019 70 2S -0.00014 -0.00004 -0.00003 -0.00024 0.00007 71 2PX 0.00112 -0.00045 0.00026 0.00165 0.00050 72 2PY -0.00098 0.00111 -0.00047 -0.00062 -0.00021 73 2PZ -0.00090 0.00048 -0.00016 -0.00135 -0.00023 74 3S 0.00026 -0.00033 0.00040 -0.00187 -0.00164 75 3PX 0.00079 0.00014 0.00082 0.00007 -0.00037 76 3PY -0.00090 0.00036 -0.00055 0.00044 0.00061 77 3PZ -0.00035 -0.00008 0.00005 -0.00093 -0.00080 78 4XX 0.00006 0.00003 0.00005 0.00004 -0.00002 79 4YY -0.00001 -0.00001 0.00002 -0.00006 0.00002 80 4ZZ -0.00001 -0.00004 -0.00004 0.00010 0.00001 81 4XY -0.00012 0.00024 0.00000 -0.00029 -0.00005 82 4XZ -0.00006 0.00009 -0.00003 -0.00008 0.00005 83 4YZ 0.00013 -0.00020 -0.00001 0.00030 0.00005 84 10 H 1S -0.00037 0.00053 -0.00014 -0.00044 -0.00009 85 2S -0.00020 0.00066 0.00005 -0.00083 -0.00029 86 11 C 1S 0.00002 -0.00071 -0.00011 0.00080 0.00005 87 2S -0.00044 0.00039 0.00043 -0.00161 -0.00026 88 2PX 0.00241 -0.00460 -0.00026 0.00571 0.00064 89 2PY 0.00090 -0.00118 0.00006 0.00109 0.00023 90 2PZ -0.00246 0.00367 0.00017 -0.00603 -0.00063 91 3S -0.00192 0.00176 0.00003 -0.00100 0.00124 92 3PX 0.00187 -0.00344 -0.00086 0.00534 0.00131 93 3PY 0.00015 -0.00076 -0.00052 0.00189 0.00081 94 3PZ -0.00175 0.00268 0.00002 -0.00366 0.00022 95 4XX -0.00006 0.00024 -0.00009 -0.00014 -0.00005 96 4YY 0.00009 -0.00008 0.00002 0.00004 0.00002 97 4ZZ 0.00005 -0.00017 0.00000 0.00017 0.00005 98 4XY 0.00006 0.00003 0.00001 0.00001 0.00004 99 4XZ 0.00001 -0.00016 0.00005 -0.00002 -0.00003 100 4YZ -0.00004 0.00000 0.00000 0.00001 -0.00004 101 12 H 1S 0.00039 -0.00090 0.00011 0.00130 0.00010 102 2S 0.00064 -0.00135 -0.00020 0.00175 0.00040 103 13 H 1S 0.00650 -0.00183 0.00121 -0.00093 0.00478 104 2S 0.00718 -0.00457 0.00058 -0.00158 0.00205 105 14 H 1S -0.00011 -0.00002 0.00029 -0.00020 0.00198 106 2S 0.00023 0.00044 0.00036 -0.00044 0.00306 107 15 C 1S 0.00068 -0.00030 0.00024 -0.00130 0.00054 108 2S -0.00152 0.00017 -0.00073 0.00292 -0.00141 109 2PX -0.00310 0.00630 -0.00134 -0.00156 -0.00383 110 2PY 0.00171 -0.00096 -0.00013 -0.00303 0.00173 111 2PZ -0.00200 -0.00133 0.00012 0.00928 -0.00056 112 3S -0.00276 0.00089 -0.00124 0.00203 0.00073 113 3PX -0.00146 0.00367 -0.00086 -0.00284 -0.00128 114 3PY -0.00003 0.00188 0.00104 -0.00235 0.00183 115 3PZ -0.00033 -0.00193 -0.00037 0.00493 0.00127 116 4XX -0.00015 0.00036 -0.00004 -0.00027 -0.00005 117 4YY 0.00035 -0.00033 0.00002 -0.00010 0.00011 118 4ZZ -0.00004 0.00002 0.00015 0.00019 0.00019 119 4XY 0.00000 -0.00010 0.00001 0.00001 0.00008 120 4XZ -0.00017 0.00024 0.00004 0.00024 0.00013 121 4YZ -0.00008 0.00004 -0.00002 -0.00032 -0.00005 122 16 H 1S 0.00008 -0.00017 0.00039 -0.00149 0.00084 123 2S -0.00016 0.00099 0.00092 -0.00196 0.00199 124 17 C 1S -0.00010 0.00024 -0.00007 0.00019 -0.00020 125 2S 0.00025 -0.00041 0.00035 -0.00044 0.00082 126 2PX 0.00061 0.00010 0.00023 0.00102 0.00128 127 2PY -0.00192 0.00197 0.00100 0.00088 0.00015 128 2PZ -0.00177 0.00059 0.00059 -0.00064 0.00009 129 3S 0.00111 -0.00283 0.00078 -0.00001 -0.00128 130 3PX 0.00062 -0.00075 0.00013 0.00164 -0.00001 131 3PY -0.00183 0.00254 0.00123 -0.00060 0.00086 132 3PZ -0.00139 0.00033 0.00081 -0.00082 -0.00131 133 4XX 0.00004 -0.00006 0.00002 0.00009 -0.00003 134 4YY -0.00008 0.00004 -0.00002 0.00005 0.00008 135 4ZZ 0.00000 0.00005 -0.00008 -0.00005 -0.00019 136 4XY 0.00012 -0.00026 0.00008 0.00014 0.00027 137 4XZ 0.00001 -0.00002 -0.00002 0.00004 -0.00018 138 4YZ 0.00000 0.00013 0.00000 -0.00038 0.00006 139 18 H 1S -0.00008 0.00018 -0.00020 0.00062 -0.00110 140 2S -0.00033 -0.00007 -0.00068 0.00148 -0.00253 141 19 O 1S -0.00007 0.00013 -0.00014 0.00013 0.00001 142 2S 0.00012 -0.00040 0.00034 -0.00031 0.00010 143 2PX -0.00022 0.00224 -0.00076 0.00009 -0.00011 144 2PY -0.00054 -0.00010 -0.00014 -0.00041 -0.00023 145 2PZ 0.00078 -0.00182 0.00109 0.00040 0.00069 146 3S 0.00044 -0.00016 0.00080 -0.00116 -0.00073 147 3PX -0.00045 0.00192 -0.00051 -0.00035 0.00011 148 3PY -0.00037 0.00007 0.00004 -0.00063 -0.00034 149 3PZ 0.00083 -0.00189 0.00072 0.00109 0.00072 150 4XX -0.00008 0.00010 0.00001 -0.00016 0.00002 151 4YY -0.00001 0.00000 0.00003 0.00000 0.00004 152 4ZZ 0.00006 -0.00010 -0.00003 0.00024 0.00005 153 4XY -0.00001 0.00010 -0.00004 0.00003 0.00002 154 4XZ 0.00002 0.00001 0.00007 -0.00005 -0.00001 155 4YZ -0.00001 -0.00001 0.00006 -0.00007 0.00002 156 20 O 1S -0.00004 -0.00007 0.00020 -0.00011 -0.00014 157 2S 0.00000 0.00014 -0.00047 0.00016 0.00015 158 2PX 0.00056 0.00002 0.00080 -0.00059 -0.00081 159 2PY 0.00024 -0.00066 -0.00022 0.00033 0.00016 160 2PZ -0.00030 -0.00126 -0.00112 0.00133 0.00077 161 3S 0.00020 -0.00016 -0.00093 0.00111 0.00109 162 3PX 0.00032 0.00000 0.00060 -0.00060 -0.00079 163 3PY 0.00020 -0.00047 -0.00006 0.00009 -0.00008 164 3PZ -0.00007 -0.00093 -0.00079 0.00109 0.00050 165 4XX -0.00005 -0.00002 -0.00004 -0.00003 -0.00003 166 4YY -0.00003 0.00003 0.00000 -0.00006 -0.00005 167 4ZZ 0.00001 0.00004 0.00004 -0.00004 -0.00005 168 4XY -0.00001 -0.00001 -0.00002 0.00002 0.00005 169 4XZ -0.00001 0.00001 -0.00005 -0.00001 0.00001 170 4YZ 0.00005 0.00000 0.00005 0.00002 -0.00001 171 21 C 1S 0.00007 -0.00007 -0.00013 0.00031 0.00004 172 2S -0.00026 0.00031 0.00022 -0.00060 -0.00002 173 2PX 0.00029 -0.00045 -0.00040 0.00058 0.00003 174 2PY -0.00006 -0.00004 -0.00023 0.00013 -0.00015 175 2PZ 0.00016 0.00026 0.00062 -0.00055 0.00015 176 3S -0.00036 0.00070 0.00022 -0.00098 -0.00006 177 3PX -0.00004 0.00033 -0.00002 -0.00021 -0.00001 178 3PY -0.00001 0.00011 0.00030 -0.00028 -0.00003 179 3PZ 0.00024 -0.00014 0.00032 -0.00007 0.00027 180 4XX 0.00000 -0.00014 -0.00004 0.00008 0.00003 181 4YY 0.00003 -0.00003 -0.00002 0.00005 0.00002 182 4ZZ -0.00002 0.00014 0.00004 -0.00010 -0.00005 183 4XY 0.00003 -0.00009 0.00003 0.00001 -0.00001 184 4XZ 0.00000 0.00001 0.00000 -0.00002 0.00000 185 4YZ -0.00004 0.00005 -0.00003 -0.00002 0.00002 186 22 H 1S 0.00012 -0.00060 -0.00026 0.00048 0.00011 187 2S 0.00038 -0.00132 -0.00035 0.00118 0.00027 188 23 H 1S -0.00020 0.00062 0.00045 -0.00073 -0.00012 189 2S -0.00023 0.00073 0.00022 -0.00062 -0.00042 61 62 63 64 65 61 5 H 1S 0.21592 62 2S 0.16993 0.16627 63 6 H 1S -0.02500 -0.05356 0.21529 64 2S -0.05205 -0.06141 0.17308 0.15893 65 7 H 1S -0.02780 -0.03452 0.01702 0.03049 0.21593 66 2S -0.03452 -0.04557 0.03246 0.04132 0.16994 67 8 H 1S 0.01700 0.03244 -0.03157 -0.03522 -0.02500 68 2S 0.03046 0.04129 -0.03521 -0.03752 -0.05205 69 9 C 1S 0.00211 0.00286 -0.00263 -0.00281 0.00009 70 2S -0.00547 -0.00626 0.00805 0.01140 0.00017 71 2PX 0.01758 0.01628 -0.02530 -0.05155 -0.00263 72 2PY -0.00282 -0.00554 0.00457 0.00982 0.00031 73 2PZ -0.01902 -0.03804 0.02412 0.05073 0.00231 74 3S -0.00477 -0.01425 -0.00338 0.00315 0.00045 75 3PX 0.02014 0.02387 -0.03165 -0.05085 -0.00973 76 3PY -0.00649 -0.00532 0.01292 0.02064 0.00532 77 3PZ -0.01302 -0.02556 0.01169 0.02778 0.00138 78 4XX -0.00031 -0.00458 0.00042 0.00044 0.00007 79 4YY 0.00002 0.00153 -0.00006 -0.00015 -0.00031 80 4ZZ 0.00078 0.00304 -0.00121 -0.00139 0.00031 81 4XY 0.00019 0.00010 0.00009 0.00071 -0.00088 82 4XZ -0.00020 0.00037 0.00067 0.00051 -0.00045 83 4YZ -0.00044 0.00013 -0.00002 -0.00017 0.00090 84 10 H 1S 0.00507 0.01532 -0.00511 -0.01065 -0.00257 85 2S 0.00721 0.01712 -0.00977 -0.01717 -0.00697 86 11 C 1S 0.00009 -0.00157 -0.00124 -0.00320 0.00211 87 2S 0.00017 0.00337 0.00104 0.00341 -0.00547 88 2PX -0.00264 0.00526 -0.00605 -0.02197 0.01758 89 2PY -0.00031 0.00815 -0.00206 -0.00740 0.00282 90 2PZ 0.00232 -0.00187 0.00384 0.01342 -0.01903 91 3S 0.00046 0.00730 0.01567 0.02779 -0.00477 92 3PX -0.00973 -0.00637 0.00285 -0.00369 0.02015 93 3PY -0.00532 0.00234 0.00665 0.00430 0.00650 94 3PZ 0.00139 0.00014 0.00496 0.01379 -0.01303 95 4XX 0.00007 0.00073 -0.00012 0.00000 -0.00031 96 4YY -0.00031 -0.00071 0.00033 0.00033 0.00002 97 4ZZ 0.00031 0.00002 -0.00055 -0.00111 0.00078 98 4XY 0.00088 0.00118 -0.00128 -0.00256 -0.00019 99 4XZ -0.00045 -0.00037 0.00051 0.00036 -0.00020 100 4YZ -0.00090 -0.00185 0.00126 0.00282 0.00044 101 12 H 1S -0.00256 -0.00622 0.00248 0.00447 0.00507 102 2S -0.00697 -0.01088 0.00465 0.00591 0.00721 103 13 H 1S -0.00724 -0.01154 -0.00529 -0.01224 -0.01339 104 2S -0.01829 -0.02513 -0.01306 -0.01807 -0.00727 105 14 H 1S -0.01340 -0.01059 -0.00896 -0.00566 -0.00724 106 2S -0.00728 -0.00005 -0.00496 -0.00227 -0.01829 107 15 C 1S -0.00059 -0.00092 -0.00137 -0.00228 -0.00759 108 2S 0.00017 -0.00024 0.00184 0.00336 0.01927 109 2PX 0.00193 0.00532 -0.00285 -0.01502 0.00233 110 2PY 0.00229 0.00698 -0.00017 -0.00379 -0.01531 111 2PZ -0.00061 -0.00760 0.00657 0.01956 0.03245 112 3S 0.01949 0.02803 0.02056 0.01847 0.01769 113 3PX 0.00704 0.01616 0.00050 -0.01193 -0.00668 114 3PY 0.01408 0.02154 -0.00488 -0.00768 -0.02873 115 3PZ 0.00038 -0.00397 0.01533 0.02316 0.01868 116 4XX 0.00055 0.00080 -0.00054 -0.00055 -0.00089 117 4YY 0.00013 0.00006 -0.00031 -0.00064 0.00033 118 4ZZ -0.00009 -0.00013 0.00069 0.00071 -0.00156 119 4XY 0.00000 -0.00028 0.00159 0.00181 -0.00015 120 4XZ 0.00035 0.00060 0.00023 0.00036 -0.00073 121 4YZ 0.00131 0.00304 -0.00150 -0.00143 -0.00083 122 16 H 1S 0.00342 0.00712 -0.00063 -0.00021 -0.00882 123 2S 0.01033 0.01814 -0.00022 -0.00044 -0.02287 124 17 C 1S -0.00759 -0.01116 0.00158 0.00142 -0.00059 125 2S 0.01927 0.02904 -0.00347 -0.00405 0.00017 126 2PX 0.00234 -0.00205 0.02933 0.02930 0.00194 127 2PY 0.01534 0.02107 -0.00310 0.00012 -0.00229 128 2PZ 0.03243 0.07095 -0.02866 -0.02535 -0.00061 129 3S 0.01770 0.02302 -0.01230 -0.01121 0.01950 130 3PX -0.00668 -0.01668 0.01936 0.01789 0.00705 131 3PY 0.02874 0.03783 -0.00437 -0.00457 -0.01408 132 3PZ 0.01866 0.03877 -0.03018 -0.02563 0.00038 133 4XX -0.00089 -0.00252 0.00081 0.00164 0.00055 134 4YY 0.00033 0.00077 -0.00014 -0.00013 0.00013 135 4ZZ -0.00156 -0.00124 -0.00072 -0.00169 -0.00008 136 4XY 0.00015 0.00046 0.00062 0.00141 0.00000 137 4XZ -0.00073 -0.00081 -0.00133 -0.00151 0.00035 138 4YZ 0.00083 0.00265 -0.00077 -0.00146 -0.00131 139 18 H 1S -0.00882 -0.02135 -0.00034 -0.00120 0.00342 140 2S -0.02287 -0.03821 -0.00360 -0.00327 0.01033 141 19 O 1S -0.00029 -0.00186 0.00058 0.00121 0.00247 142 2S 0.00059 0.00406 -0.00069 -0.00104 -0.00571 143 2PX -0.00035 0.00767 0.00313 0.01766 0.00293 144 2PY -0.00238 0.00836 0.00274 0.00414 0.00146 145 2PZ 0.00407 -0.00691 -0.00693 -0.02059 -0.00480 146 3S 0.00245 0.01128 -0.00618 -0.01248 -0.01334 147 3PX 0.00061 0.00768 0.00336 0.01546 -0.00015 148 3PY -0.00184 0.00727 0.00131 0.00143 -0.00175 149 3PZ 0.00296 -0.00400 -0.00539 -0.01641 -0.00079 150 4XX 0.00049 0.00018 0.00001 0.00042 -0.00053 151 4YY -0.00015 0.00006 0.00039 0.00062 -0.00055 152 4ZZ -0.00026 -0.00050 0.00029 0.00048 0.00098 153 4XY 0.00004 0.00018 0.00021 0.00079 0.00014 154 4XZ -0.00001 0.00031 -0.00001 -0.00008 -0.00117 155 4YZ -0.00004 -0.00058 0.00001 -0.00007 -0.00064 156 20 O 1S 0.00247 -0.00390 -0.00177 -0.00269 -0.00029 157 2S -0.00571 0.00520 0.00218 0.00416 0.00059 158 2PX 0.00293 -0.03405 -0.00116 -0.00434 -0.00035 159 2PY -0.00146 0.03726 -0.00040 0.00208 0.00238 160 2PZ -0.00480 0.06459 -0.00143 0.00443 0.00406 161 3S -0.01333 0.00936 0.01641 0.01705 0.00245 162 3PX -0.00015 -0.02979 -0.00080 -0.00079 0.00061 163 3PY 0.00174 0.02634 -0.00445 -0.00282 0.00185 164 3PZ -0.00079 0.04873 -0.00560 -0.00444 0.00296 165 4XX -0.00054 0.00006 0.00021 0.00130 0.00050 166 4YY -0.00055 -0.00276 -0.00032 -0.00042 -0.00015 167 4ZZ 0.00098 0.00098 -0.00157 -0.00217 -0.00026 168 4XY -0.00014 0.00087 0.00023 0.00037 -0.00004 169 4XZ -0.00117 -0.00114 0.00065 0.00047 -0.00001 170 4YZ 0.00064 -0.00220 -0.00028 -0.00097 0.00004 171 21 C 1S 0.00189 0.00272 -0.00112 -0.00172 0.00189 172 2S -0.00551 -0.00661 0.00309 0.00488 -0.00552 173 2PX 0.00398 0.00748 -0.00253 -0.00483 0.00399 174 2PY -0.00120 -0.00478 -0.00028 -0.00067 0.00120 175 2PZ -0.00843 -0.00090 0.00309 0.00345 -0.00844 176 3S -0.00814 -0.01072 0.00385 0.00721 -0.00814 177 3PX -0.00444 -0.00291 0.00343 0.00265 -0.00445 178 3PY 0.00432 0.00731 -0.00247 -0.00303 -0.00432 179 3PZ -0.00992 0.00070 0.00143 -0.00121 -0.00993 180 4XX 0.00060 0.00160 -0.00055 -0.00102 0.00060 181 4YY 0.00010 0.00113 -0.00024 -0.00017 0.00010 182 4ZZ -0.00050 -0.00256 0.00047 0.00083 -0.00050 183 4XY -0.00027 -0.00147 0.00017 -0.00030 0.00027 184 4XZ -0.00039 -0.00094 0.00018 0.00000 -0.00039 185 4YZ 0.00016 0.00313 -0.00005 0.00052 -0.00016 186 22 H 1S 0.00266 0.00726 -0.00241 -0.00501 0.00266 187 2S 0.00702 0.01617 -0.00705 -0.01207 0.00704 188 23 H 1S -0.00402 -0.00757 0.00356 0.00648 -0.00402 189 2S 0.00596 -0.00843 0.00220 0.00729 0.00596 66 67 68 69 70 66 2S 0.16629 67 8 H 1S -0.05356 0.21529 68 2S -0.06142 0.17308 0.15893 69 9 C 1S -0.00157 -0.00124 -0.00321 2.05255 70 2S 0.00337 0.00104 0.00341 -0.06339 0.33288 71 2PX 0.00526 -0.00605 -0.02199 0.01203 -0.01860 72 2PY -0.00814 0.00206 0.00740 0.00506 -0.01303 73 2PZ -0.00188 0.00385 0.01343 0.01511 -0.02721 74 3S 0.00729 0.01568 0.02780 -0.17203 0.27248 75 3PX -0.00637 0.00285 -0.00370 0.01878 -0.03665 76 3PY -0.00234 -0.00665 -0.00429 0.00736 -0.00397 77 3PZ 0.00014 0.00497 0.01381 0.00255 -0.01649 78 4XX 0.00073 -0.00012 0.00000 -0.01177 -0.01308 79 4YY -0.00071 0.00033 0.00033 -0.01725 -0.00102 80 4ZZ 0.00002 -0.00055 -0.00111 -0.01571 -0.00410 81 4XY -0.00118 0.00128 0.00256 0.00020 -0.00034 82 4XZ -0.00037 0.00051 0.00036 -0.00345 0.00809 83 4YZ 0.00185 -0.00126 -0.00282 0.00424 -0.00860 84 10 H 1S -0.00622 0.00248 0.00446 -0.06820 0.13566 85 2S -0.01088 0.00465 0.00591 -0.02048 0.04651 86 11 C 1S 0.00287 -0.00263 -0.00281 0.01947 -0.04084 87 2S -0.00626 0.00805 0.01140 -0.04084 0.07591 88 2PX 0.01629 -0.02530 -0.05155 0.01342 -0.02569 89 2PY 0.00553 -0.00456 -0.00981 -0.08014 0.16580 90 2PZ -0.03806 0.02413 0.05075 -0.01088 0.01978 91 3S -0.01425 -0.00338 0.00315 0.00179 0.02807 92 3PX 0.02388 -0.03165 -0.05085 0.00344 -0.00368 93 3PY 0.00532 -0.01292 -0.02064 -0.00105 0.01886 94 3PZ -0.02556 0.01169 0.02779 -0.00661 0.01818 95 4XX -0.00458 0.00042 0.00044 0.00325 -0.00759 96 4YY 0.00153 -0.00006 -0.00015 -0.00653 0.01193 97 4ZZ 0.00305 -0.00121 -0.00139 0.00345 -0.00793 98 4XY -0.00010 -0.00009 -0.00071 0.00007 -0.00037 99 4XZ 0.00037 0.00067 0.00051 0.00133 -0.00307 100 4YZ -0.00013 0.00002 0.00017 0.00081 -0.00172 101 12 H 1S 0.01532 -0.00511 -0.01065 0.01654 -0.03648 102 2S 0.01712 -0.00977 -0.01718 0.02040 -0.04063 103 13 H 1S -0.01059 -0.00897 -0.00567 -0.00154 0.00205 104 2S -0.00004 -0.00497 -0.00228 -0.00261 0.00376 105 14 H 1S -0.01153 -0.00529 -0.01225 0.00408 -0.00634 106 2S -0.02512 -0.01306 -0.01809 0.00292 -0.00297 107 15 C 1S -0.01116 0.00158 0.00141 -0.00069 0.00058 108 2S 0.02904 -0.00347 -0.00404 0.00137 -0.00173 109 2PX -0.00206 0.02933 0.02931 0.01089 -0.02273 110 2PY -0.02102 0.00308 -0.00015 0.00262 -0.00401 111 2PZ 0.07097 -0.02865 -0.02534 -0.00738 0.01701 112 3S 0.02302 -0.01229 -0.01121 0.00207 0.00404 113 3PX -0.01669 0.01935 0.01789 0.00807 -0.01433 114 3PY -0.03780 0.00435 0.00455 0.00240 -0.00315 115 3PZ 0.03880 -0.03018 -0.02564 -0.00513 0.01321 116 4XX -0.00252 0.00081 0.00164 -0.00017 0.00011 117 4YY 0.00077 -0.00014 -0.00013 -0.00007 0.00011 118 4ZZ -0.00124 -0.00072 -0.00170 -0.00009 0.00011 119 4XY -0.00046 -0.00062 -0.00141 0.00015 -0.00041 120 4XZ -0.00081 -0.00133 -0.00150 0.00014 -0.00022 121 4YZ -0.00265 0.00077 0.00146 -0.00012 0.00031 122 16 H 1S -0.02135 -0.00035 -0.00121 -0.00005 -0.00019 123 2S -0.03821 -0.00360 -0.00328 0.00058 -0.00103 124 17 C 1S -0.00092 -0.00137 -0.00228 -0.00178 0.00265 125 2S -0.00024 0.00184 0.00336 0.00269 -0.00452 126 2PX 0.00534 -0.00285 -0.01502 0.00919 -0.02100 127 2PY -0.00699 0.00018 0.00380 -0.00007 -0.00007 128 2PZ -0.00762 0.00657 0.01955 -0.00379 0.01059 129 3S 0.02803 0.02056 0.01847 0.00660 -0.01526 130 3PX 0.01617 0.00050 -0.01192 0.00950 -0.02241 131 3PY -0.02155 0.00488 0.00769 0.00149 -0.00030 132 3PZ -0.00397 0.01533 0.02316 -0.00354 0.00661 133 4XX 0.00080 -0.00054 -0.00055 -0.00071 0.00088 134 4YY 0.00006 -0.00031 -0.00064 0.00004 -0.00016 135 4ZZ -0.00013 0.00069 0.00071 -0.00029 0.00024 136 4XY 0.00028 -0.00159 -0.00181 -0.00017 0.00053 137 4XZ 0.00060 0.00023 0.00036 0.00039 -0.00088 138 4YZ -0.00304 0.00150 0.00143 0.00066 -0.00094 139 18 H 1S 0.00712 -0.00063 -0.00020 -0.00015 -0.00040 140 2S 0.01815 -0.00022 -0.00043 -0.00151 0.00011 141 19 O 1S -0.00390 -0.00177 -0.00269 -0.00177 0.00495 142 2S 0.00520 0.00218 0.00416 0.00716 -0.01548 143 2PX -0.03406 -0.00116 -0.00432 -0.01257 0.02728 144 2PY -0.03725 0.00041 -0.00206 0.02271 -0.05457 145 2PZ 0.06464 -0.00144 0.00441 0.00199 -0.00188 146 3S 0.00934 0.01642 0.01705 -0.00338 -0.00398 147 3PX -0.02980 -0.00080 -0.00078 -0.00942 0.02046 148 3PY -0.02633 0.00446 0.00283 0.01410 -0.03728 149 3PZ 0.04876 -0.00561 -0.00446 0.00235 -0.00386 150 4XX 0.00006 0.00021 0.00130 0.00027 0.00014 151 4YY -0.00276 -0.00032 -0.00042 0.00139 -0.00234 152 4ZZ 0.00098 -0.00157 -0.00217 0.00102 -0.00120 153 4XY -0.00087 -0.00023 -0.00037 0.00070 -0.00154 154 4XZ -0.00114 0.00065 0.00047 -0.00006 0.00020 155 4YZ 0.00220 0.00028 0.00097 0.00092 -0.00213 156 20 O 1S -0.00186 0.00058 0.00121 0.00537 -0.00687 157 2S 0.00406 -0.00069 -0.00103 -0.00988 0.01073 158 2PX 0.00768 0.00313 0.01766 0.05683 -0.12360 159 2PY -0.00835 -0.00275 -0.00414 0.02549 -0.05167 160 2PZ -0.00691 -0.00692 -0.02057 0.03476 -0.06518 161 3S 0.01129 -0.00618 -0.01247 0.01404 -0.02641 162 3PX 0.00769 0.00336 0.01546 0.02658 -0.06226 163 3PY -0.00726 -0.00131 -0.00143 0.01946 -0.03879 164 3PZ -0.00400 -0.00539 -0.01640 0.01512 -0.02655 165 4XX 0.00018 0.00001 0.00042 -0.00369 0.00604 166 4YY 0.00006 0.00039 0.00062 -0.00126 0.00120 167 4ZZ -0.00050 0.00029 0.00048 -0.00089 0.00060 168 4XY -0.00018 -0.00021 -0.00079 -0.00464 0.00907 169 4XZ 0.00031 -0.00001 -0.00008 -0.00489 0.00779 170 4YZ 0.00058 -0.00001 0.00007 -0.00277 0.00505 171 21 C 1S 0.00272 -0.00112 -0.00173 -0.00316 0.00630 172 2S -0.00661 0.00310 0.00489 0.00672 -0.01756 173 2PX 0.00748 -0.00253 -0.00484 -0.01114 0.02806 174 2PY 0.00477 0.00028 0.00067 0.00217 -0.00473 175 2PZ -0.00091 0.00309 0.00347 -0.00867 0.02121 176 3S -0.01073 0.00385 0.00722 0.00988 -0.01226 177 3PX -0.00292 0.00343 0.00266 -0.00779 0.01317 178 3PY -0.00731 0.00247 0.00303 0.00139 -0.00392 179 3PZ 0.00069 0.00143 -0.00120 -0.00626 0.01180 180 4XX 0.00160 -0.00055 -0.00102 -0.00162 0.00400 181 4YY 0.00113 -0.00024 -0.00017 0.00217 -0.00464 182 4ZZ -0.00256 0.00048 0.00083 -0.00094 0.00176 183 4XY 0.00147 -0.00017 0.00030 0.00103 -0.00239 184 4XZ -0.00094 0.00018 0.00000 -0.00005 0.00046 185 4YZ -0.00314 0.00005 -0.00052 0.00000 0.00012 186 22 H 1S 0.00727 -0.00241 -0.00502 -0.00481 0.01265 187 2S 0.01619 -0.00706 -0.01209 -0.00437 0.01311 188 23 H 1S -0.00757 0.00356 0.00649 -0.00289 0.00539 189 2S -0.00843 0.00220 0.00730 -0.00328 0.00504 71 72 73 74 75 71 2PX 0.34621 72 2PY -0.04017 0.43068 73 2PZ -0.02220 -0.02892 0.37883 74 3S -0.09835 0.01736 -0.02415 0.30238 75 3PX 0.16688 -0.03760 -0.08369 -0.06511 0.10752 76 3PY -0.05104 0.12294 0.01636 -0.00109 -0.03278 77 3PZ -0.08140 0.01243 0.16317 0.01250 -0.06592 78 4XX 0.01163 0.00701 0.01130 -0.01110 0.00269 79 4YY -0.00622 -0.01259 -0.00556 -0.00003 0.00019 80 4ZZ -0.00185 0.01309 -0.00483 -0.00313 -0.00075 81 4XY 0.00113 0.00497 0.01134 -0.00070 -0.00125 82 4XZ 0.01110 0.00916 0.00702 0.00261 0.00148 83 4YZ 0.01262 -0.00767 0.00937 -0.01358 0.00465 84 10 H 1S -0.06571 0.16917 -0.19081 0.13823 -0.01463 85 2S -0.03958 0.13842 -0.15453 0.05309 0.00285 86 11 C 1S 0.01340 0.08014 -0.01091 0.00180 0.00344 87 2S -0.02565 -0.16580 0.01984 0.02807 -0.00368 88 2PX 0.16094 -0.01941 -0.09936 -0.06627 0.09438 89 2PY 0.01949 -0.32465 -0.03380 0.12945 0.01942 90 2PZ -0.09939 0.03395 0.11880 0.07404 -0.05077 91 3S -0.06624 -0.12944 0.07407 -0.02099 -0.03376 92 3PX 0.09438 -0.01940 -0.05075 -0.03377 0.04459 93 3PY 0.02433 -0.10079 -0.02184 -0.01283 0.01943 94 3PZ -0.06396 0.03854 0.08164 0.04416 -0.04241 95 4XX -0.00048 0.01313 -0.00040 -0.00418 -0.00003 96 4YY 0.00092 -0.00799 0.00076 0.01064 -0.00134 97 4ZZ 0.00233 0.01007 -0.00380 -0.00858 0.00231 98 4XY 0.01259 -0.00563 -0.00419 -0.00613 0.00720 99 4XZ 0.00017 0.00448 -0.00034 -0.00377 0.00085 100 4YZ -0.00512 -0.00037 0.01435 -0.00373 -0.00559 101 12 H 1S 0.00832 0.04030 0.00079 -0.06701 -0.00166 102 2S 0.02369 0.06419 0.00812 -0.06604 0.00133 103 13 H 1S 0.00479 -0.00970 -0.00401 0.02036 0.00386 104 2S -0.00463 -0.01642 0.00638 0.02621 -0.00368 105 14 H 1S 0.01726 -0.01446 -0.00486 -0.02950 0.01402 106 2S 0.02259 -0.01732 -0.01180 -0.02847 0.01788 107 15 C 1S -0.00296 -0.00009 0.00128 0.00390 -0.00129 108 2S 0.00820 -0.00136 -0.00390 -0.00677 0.00638 109 2PX 0.07781 -0.01163 -0.05906 -0.05255 0.05986 110 2PY 0.01575 -0.00430 -0.01021 -0.01290 0.01204 111 2PZ -0.05629 0.01176 0.04327 0.03693 -0.04004 112 3S 0.03492 -0.00094 -0.02184 -0.01673 0.01874 113 3PX 0.07599 -0.01105 -0.05768 -0.04058 0.05288 114 3PY 0.02113 0.00159 -0.01044 -0.01632 0.01492 115 3PZ -0.03844 0.01328 0.03309 0.02603 -0.03147 116 4XX -0.00104 0.00105 0.00011 0.00024 0.00003 117 4YY 0.00086 -0.00089 -0.00024 0.00068 0.00029 118 4ZZ 0.00078 -0.00044 -0.00054 -0.00088 0.00002 119 4XY 0.00033 -0.00083 0.00062 -0.00199 -0.00069 120 4XZ 0.00094 0.00028 -0.00048 -0.00100 0.00051 121 4YZ -0.00042 0.00109 -0.00030 0.00082 0.00006 122 16 H 1S 0.00044 0.00075 -0.00029 -0.00200 -0.00181 123 2S 0.00607 0.00444 -0.00384 -0.00662 0.00105 124 17 C 1S -0.00503 0.00170 0.00224 0.00362 -0.00660 125 2S 0.01913 -0.00504 -0.00608 -0.01131 0.01009 126 2PX 0.03137 -0.01828 -0.00581 -0.05396 0.00585 127 2PY -0.00231 0.00155 0.00213 -0.00008 -0.00333 128 2PZ -0.00561 0.01159 -0.00874 0.02764 0.00107 129 3S -0.01134 -0.00914 -0.00463 -0.00266 -0.00190 130 3PX 0.02166 -0.01860 -0.01002 -0.04285 0.00789 131 3PY 0.01371 -0.00228 -0.00720 -0.01053 0.00921 132 3PZ -0.02091 0.01558 0.00056 0.02490 -0.00564 133 4XX -0.00527 0.00107 0.00439 0.00169 -0.00394 134 4YY 0.00264 -0.00085 -0.00130 -0.00170 0.00184 135 4ZZ 0.00290 -0.00015 -0.00243 0.00040 0.00224 136 4XY -0.00297 0.00044 0.00268 0.00083 -0.00266 137 4XZ 0.00048 -0.00018 0.00039 -0.00036 0.00043 138 4YZ 0.00435 -0.00114 -0.00363 -0.00242 0.00313 139 18 H 1S -0.00505 0.00069 0.00682 0.00376 -0.00141 140 2S -0.01516 0.00607 0.00957 0.00975 -0.00671 141 19 O 1S 0.00446 -0.00162 0.00858 -0.01912 -0.00040 142 2S -0.01397 0.01726 -0.01590 0.03953 -0.00018 143 2PX -0.07077 -0.03231 0.04712 0.05192 -0.06279 144 2PY -0.02756 0.05832 -0.01347 -0.11865 0.01222 145 2PZ 0.04871 -0.05125 -0.05767 -0.02256 0.04579 146 3S -0.01643 -0.03057 -0.06694 0.06992 0.00817 147 3PX -0.05943 -0.01728 0.04762 0.04014 -0.05124 148 3PY -0.01912 0.03995 -0.01437 -0.07833 0.00943 149 3PZ 0.04774 -0.04117 -0.05145 -0.02362 0.03962 150 4XX -0.00368 0.00416 0.00503 0.00129 -0.00203 151 4YY -0.00091 0.00259 0.00125 -0.00668 -0.00010 152 4ZZ 0.00256 0.00250 -0.00056 -0.00190 0.00056 153 4XY -0.00303 0.00608 0.00086 0.00119 -0.00307 154 4XZ 0.00117 -0.00136 0.00027 -0.00024 0.00084 155 4YZ -0.00170 0.00473 -0.00040 -0.00089 -0.00049 156 20 O 1S -0.02953 -0.00842 -0.02341 0.03365 0.00188 157 2S 0.06593 0.03096 0.05396 -0.08565 -0.00924 158 2PX -0.16690 -0.10830 -0.18558 -0.03604 -0.02842 159 2PY -0.09866 -0.03176 -0.06632 -0.06385 0.00551 160 2PZ -0.17834 -0.07013 -0.08072 -0.07377 -0.06530 161 3S 0.06862 -0.04042 0.04688 -0.14501 -0.00219 162 3PX -0.10152 -0.05731 -0.09087 -0.00385 -0.02098 163 3PY -0.07147 -0.02509 -0.04915 -0.04535 0.00211 164 3PZ -0.08264 -0.04076 -0.05658 -0.04401 -0.02602 165 4XX -0.00642 0.00823 0.00738 0.00707 -0.00484 166 4YY 0.00466 0.00050 0.00290 0.00255 0.00001 167 4ZZ 0.00145 0.00487 -0.00969 0.00268 0.00309 168 4XY 0.00889 -0.00340 0.01056 0.00459 0.00132 169 4XZ 0.00431 0.00310 -0.00128 0.00512 0.00089 170 4YZ 0.01130 -0.00410 0.00184 0.00392 0.00492 171 21 C 1S 0.00913 -0.01013 0.00382 0.00669 0.00601 172 2S -0.02190 0.03218 -0.01023 -0.01117 -0.01084 173 2PX 0.02080 -0.01613 0.02272 0.04028 0.01474 174 2PY -0.03531 -0.02090 -0.03814 0.01439 -0.02862 175 2PZ 0.03432 -0.02128 0.00271 0.03383 0.02620 176 3S -0.04433 0.05396 -0.00801 0.00698 -0.01789 177 3PX 0.01210 -0.01699 0.01129 0.01714 0.00544 178 3PY -0.03155 -0.00045 -0.03294 0.00616 -0.00958 179 3PZ 0.03284 -0.02178 -0.00870 0.00195 0.02106 180 4XX 0.00735 0.00167 0.00611 0.00033 0.00299 181 4YY -0.00888 -0.00517 -0.00718 -0.00421 -0.00355 182 4ZZ 0.00479 0.00206 0.00340 0.00360 0.00141 183 4XY -0.00015 0.00067 -0.00422 -0.00110 0.00345 184 4XZ 0.00444 -0.00026 0.00260 -0.00244 0.00084 185 4YZ -0.00418 0.00250 0.00145 -0.00005 -0.00060 186 22 H 1S 0.02127 0.00580 0.01276 0.00897 0.01225 187 2S 0.04174 -0.00554 0.00480 -0.00498 0.02403 188 23 H 1S 0.00914 0.00538 0.00811 0.02075 0.00568 189 2S -0.00171 0.00261 0.02480 0.03060 -0.00489 76 77 78 79 80 76 3PY 0.05314 77 3PZ 0.02382 0.09325 78 4XX 0.00135 0.00336 0.00284 79 4YY -0.00171 -0.00081 -0.00081 0.00124 80 4ZZ 0.00225 -0.00239 -0.00057 -0.00025 0.00166 81 4XY 0.00301 0.00445 0.00068 -0.00016 -0.00042 82 4XZ 0.00128 -0.00019 0.00036 -0.00086 0.00048 83 4YZ -0.00212 0.00057 0.00059 -0.00001 -0.00006 84 10 H 1S 0.04023 -0.06421 -0.01030 -0.00134 0.00728 85 2S 0.02942 -0.05324 -0.00710 -0.00114 0.00781 86 11 C 1S 0.00105 -0.00661 0.00325 -0.00653 0.00346 87 2S -0.01885 0.01819 -0.00759 0.01193 -0.00793 88 2PX -0.02432 -0.06393 -0.00048 0.00092 0.00233 89 2PY -0.10079 -0.03848 -0.01313 0.00799 -0.01007 90 2PZ 0.02191 0.08165 -0.00040 0.00075 -0.00379 91 3S 0.01284 0.04415 -0.00418 0.01065 -0.00858 92 3PX -0.01943 -0.04240 -0.00003 -0.00134 0.00231 93 3PY -0.02619 -0.02097 -0.00386 0.00339 -0.00223 94 3PZ 0.02099 0.04847 0.00090 -0.00132 -0.00162 95 4XX 0.00387 0.00090 0.00057 -0.00034 0.00024 96 4YY -0.00339 -0.00132 -0.00034 -0.00010 -0.00026 97 4ZZ 0.00223 -0.00162 0.00024 -0.00026 0.00074 98 4XY -0.00241 -0.00480 0.00016 -0.00009 -0.00004 99 4XZ 0.00203 0.00144 0.00000 0.00023 0.00019 100 4YZ 0.00309 0.00723 0.00047 -0.00007 -0.00022 101 12 H 1S 0.02501 0.00187 0.00286 0.00067 0.00200 102 2S 0.02217 -0.00049 0.00382 -0.00248 0.00396 103 13 H 1S -0.01136 -0.00076 -0.00022 0.00017 -0.00023 104 2S -0.01245 0.00671 0.00028 0.00015 -0.00083 105 14 H 1S 0.00485 -0.00815 0.00033 0.00113 -0.00055 106 2S 0.00477 -0.01338 -0.00067 0.00161 -0.00050 107 15 C 1S -0.00151 0.00188 -0.00022 -0.00006 -0.00029 108 2S 0.00183 -0.00093 0.00029 0.00020 0.00039 109 2PX -0.02888 -0.04677 0.00077 -0.00040 0.00168 110 2PY -0.00197 -0.01427 0.00019 0.00036 0.00028 111 2PZ 0.02421 0.04462 0.00000 0.00041 -0.00081 112 3S 0.00030 -0.02370 -0.00099 -0.00034 0.00145 113 3PX -0.02556 -0.04984 -0.00035 -0.00066 0.00194 114 3PY 0.00055 -0.01446 -0.00038 0.00015 0.00056 115 3PZ 0.01794 0.02775 0.00045 -0.00027 -0.00077 116 4XX 0.00019 -0.00002 -0.00005 0.00002 -0.00002 117 4YY -0.00078 -0.00031 0.00003 0.00000 -0.00001 118 4ZZ 0.00009 -0.00039 -0.00002 -0.00001 0.00004 119 4XY -0.00034 -0.00057 0.00023 -0.00009 -0.00008 120 4XZ 0.00015 -0.00056 0.00002 -0.00003 0.00004 121 4YZ 0.00064 -0.00063 -0.00018 0.00004 0.00003 122 16 H 1S 0.00061 -0.00424 -0.00016 -0.00019 -0.00006 123 2S 0.00090 -0.00986 -0.00018 -0.00042 0.00012 124 17 C 1S 0.00256 0.00154 -0.00079 -0.00013 -0.00029 125 2S -0.00680 -0.01149 0.00083 -0.00023 0.00012 126 2PX -0.01975 -0.02471 0.00598 -0.00212 -0.00135 127 2PY -0.00114 0.00222 -0.00039 -0.00021 -0.00021 128 2PZ 0.01111 -0.00968 -0.00412 0.00109 0.00082 129 3S -0.00724 0.00411 -0.00147 0.00113 0.00123 130 3PX -0.01495 -0.01273 0.00315 -0.00074 -0.00018 131 3PY -0.00064 -0.00995 -0.00123 0.00027 0.00052 132 3PZ 0.01187 0.00643 -0.00385 0.00119 0.00131 133 4XX 0.00085 0.00308 0.00026 -0.00010 -0.00016 134 4YY 0.00011 -0.00117 -0.00010 0.00008 0.00007 135 4ZZ -0.00089 -0.00129 -0.00022 0.00001 0.00017 136 4XY 0.00134 0.00150 0.00008 -0.00001 -0.00011 137 4XZ -0.00057 0.00028 0.00007 -0.00004 0.00001 138 4YZ -0.00123 -0.00358 -0.00014 0.00004 0.00009 139 18 H 1S -0.00192 0.01246 0.00035 -0.00008 0.00003 140 2S 0.00049 0.01872 0.00029 -0.00018 0.00021 141 19 O 1S 0.00866 0.00034 0.00017 -0.00113 -0.00041 142 2S -0.01381 0.00416 -0.00013 0.00172 0.00103 143 2PX 0.00292 0.01592 0.00181 -0.00322 -0.00312 144 2PY 0.07006 0.02565 -0.00128 0.00525 0.00022 145 2PZ -0.04207 -0.04494 -0.00149 -0.00191 0.00376 146 3S -0.04760 -0.02587 -0.00333 0.00284 0.00163 147 3PX 0.00648 0.02007 0.00099 -0.00167 -0.00235 148 3PY 0.04594 0.01463 -0.00137 0.00393 0.00032 149 3PZ -0.03262 -0.03821 -0.00132 -0.00070 0.00283 150 4XX 0.00205 0.00335 -0.00005 0.00009 -0.00001 151 4YY 0.00370 0.00189 0.00012 0.00005 0.00004 152 4ZZ 0.00107 -0.00081 0.00028 -0.00010 -0.00004 153 4XY 0.00152 0.00019 0.00034 -0.00045 0.00018 154 4XZ 0.00009 0.00043 -0.00007 0.00027 -0.00014 155 4YZ 0.00056 -0.00013 0.00012 -0.00028 0.00037 156 20 O 1S -0.00926 0.00881 -0.00408 0.00187 -0.00015 157 2S 0.02009 -0.02161 0.01018 -0.00416 0.00085 158 2PX -0.01433 -0.03341 0.00967 0.00837 -0.01393 159 2PY 0.04340 -0.00082 -0.01247 0.01670 -0.00483 160 2PZ -0.02438 -0.03147 -0.02965 0.00733 0.02319 161 3S 0.00574 -0.03622 0.00914 -0.00036 -0.00055 162 3PX -0.00218 -0.00671 0.00838 0.00484 -0.01120 163 3PY 0.02759 -0.00144 -0.00827 0.01109 -0.00301 164 3PZ -0.01819 -0.02934 -0.02041 0.00452 0.01586 165 4XX 0.00343 0.00474 -0.00053 -0.00009 0.00032 166 4YY -0.00238 0.00049 0.00073 -0.00086 0.00021 167 4ZZ 0.00096 -0.00347 -0.00006 0.00012 -0.00011 168 4XY -0.00224 0.00177 -0.00044 -0.00033 0.00031 169 4XZ 0.00065 -0.00175 0.00015 -0.00020 -0.00014 170 4YZ -0.00177 -0.00035 0.00104 -0.00016 -0.00112 171 21 C 1S -0.00710 0.00104 -0.00035 0.00097 -0.00114 172 2S 0.01566 0.00196 0.00108 -0.00241 0.00264 173 2PX -0.00223 0.01113 -0.00362 0.00310 -0.00371 174 2PY -0.02781 -0.02413 -0.00023 -0.00267 0.00409 175 2PZ -0.00357 -0.00500 -0.00250 0.00292 -0.00353 176 3S 0.02482 0.01202 -0.00051 -0.00182 0.00211 177 3PX -0.00311 0.00396 0.00005 0.00128 -0.00287 178 3PY -0.00234 -0.00879 -0.00246 0.00101 0.00153 179 3PZ -0.01081 -0.01370 -0.00320 0.00132 0.00096 180 4XX -0.00046 0.00146 -0.00073 -0.00007 0.00058 181 4YY -0.00211 -0.00332 -0.00023 0.00019 0.00040 182 4ZZ 0.00190 0.00199 0.00112 -0.00013 -0.00110 183 4XY 0.00191 0.00079 0.00018 0.00054 -0.00069 184 4XZ -0.00049 0.00027 0.00044 -0.00030 0.00005 185 4YZ 0.00299 0.00241 -0.00103 0.00052 0.00027 186 22 H 1S 0.00076 0.00418 -0.00346 0.00043 0.00137 187 2S -0.00972 -0.00720 -0.00561 0.00070 0.00374 188 23 H 1S 0.00940 0.00565 0.00242 0.00013 -0.00360 189 2S 0.01305 0.01771 0.00650 0.00011 -0.00765 81 82 83 84 85 81 4XY 0.00146 82 4XZ 0.00038 0.00147 83 4YZ 0.00045 0.00023 0.00192 84 10 H 1S -0.00491 0.00219 -0.01375 0.21549 85 2S -0.00503 0.00106 -0.00999 0.15285 0.12396 86 11 C 1S -0.00007 0.00133 -0.00081 0.01654 0.02040 87 2S 0.00037 -0.00307 0.00171 -0.03648 -0.04063 88 2PX -0.01258 0.00017 0.00512 0.00833 0.02370 89 2PY -0.00564 -0.00447 -0.00038 -0.04030 -0.06419 90 2PZ 0.00419 -0.00034 -0.01435 0.00081 0.00814 91 3S 0.00612 -0.00378 0.00372 -0.06700 -0.06602 92 3PX -0.00720 0.00085 0.00559 -0.00165 0.00133 93 3PY -0.00241 -0.00203 0.00309 -0.02501 -0.02217 94 3PZ 0.00480 0.00145 -0.00723 0.00189 -0.00047 95 4XX -0.00016 0.00000 -0.00047 0.00286 0.00382 96 4YY 0.00009 0.00023 0.00007 0.00066 -0.00248 97 4ZZ 0.00004 0.00019 0.00022 0.00201 0.00396 98 4XY 0.00000 0.00036 0.00055 -0.00225 -0.00105 99 4XZ -0.00036 0.00004 -0.00017 0.00136 0.00287 100 4YZ 0.00055 0.00017 0.00062 -0.00732 -0.00649 101 12 H 1S 0.00225 0.00135 0.00732 -0.01120 -0.00665 102 2S 0.00105 0.00287 0.00649 -0.00665 0.00087 103 13 H 1S -0.00116 -0.00024 0.00057 -0.00202 -0.00285 104 2S -0.00147 -0.00089 0.00104 -0.00894 -0.01063 105 14 H 1S -0.00137 -0.00012 0.00127 -0.00805 -0.00435 106 2S -0.00017 0.00046 0.00062 -0.00416 -0.00116 107 15 C 1S 0.00007 -0.00015 -0.00021 0.00040 0.00059 108 2S -0.00073 0.00017 0.00063 -0.00107 -0.00059 109 2PX -0.00112 0.00113 0.00166 0.00591 0.02536 110 2PY -0.00003 0.00034 0.00047 -0.00079 -0.00062 111 2PZ -0.00003 -0.00070 -0.00061 -0.00432 -0.01692 112 3S 0.00062 0.00230 0.00015 0.00813 0.00618 113 3PX -0.00072 0.00173 0.00124 0.00940 0.02183 114 3PY 0.00100 0.00120 -0.00023 0.00345 0.00528 115 3PZ 0.00074 0.00001 -0.00098 -0.00179 -0.01227 116 4XX 0.00027 0.00005 -0.00026 0.00094 0.00117 117 4YY -0.00012 -0.00001 0.00010 -0.00043 -0.00052 118 4ZZ -0.00015 -0.00003 0.00014 -0.00018 -0.00024 119 4XY -0.00017 -0.00010 0.00022 -0.00129 -0.00125 120 4XZ 0.00000 0.00003 -0.00001 0.00016 0.00024 121 4YZ 0.00028 0.00011 -0.00028 0.00121 0.00070 122 16 H 1S 0.00041 0.00004 -0.00040 0.00095 -0.00010 123 2S 0.00102 0.00048 -0.00077 0.00362 0.00234 124 17 C 1S -0.00016 -0.00048 -0.00029 0.00083 0.00005 125 2S 0.00026 0.00093 0.00044 -0.00296 -0.00132 126 2PX -0.00434 -0.00196 0.00517 -0.02683 -0.01968 127 2PY 0.00101 0.00047 -0.00091 0.00213 0.00411 128 2PZ 0.00386 0.00187 -0.00430 0.02058 0.00495 129 3S -0.00143 -0.00108 0.00187 -0.00649 -0.00201 130 3PX -0.00423 -0.00206 0.00492 -0.02164 -0.01157 131 3PY 0.00158 0.00124 -0.00049 0.00339 0.00512 132 3PZ 0.00242 0.00098 -0.00297 0.01689 0.00920 133 4XX -0.00005 -0.00017 0.00001 -0.00102 -0.00139 134 4YY -0.00004 0.00010 0.00007 0.00002 0.00026 135 4ZZ 0.00002 0.00012 0.00000 0.00110 0.00140 136 4XY -0.00003 -0.00007 0.00001 -0.00076 -0.00166 137 4XZ 0.00000 -0.00003 0.00008 -0.00068 -0.00025 138 4YZ 0.00001 0.00009 0.00002 0.00058 0.00089 139 18 H 1S 0.00004 0.00002 0.00023 -0.00193 0.00431 140 2S -0.00046 -0.00056 0.00024 -0.00036 0.00495 141 19 O 1S 0.00019 0.00019 0.00025 -0.00352 -0.00324 142 2S -0.00005 -0.00040 -0.00048 0.00990 0.00967 143 2PX 0.00571 -0.00061 0.00497 -0.02878 -0.05949 144 2PY -0.00352 -0.00129 -0.00300 0.01995 0.04325 145 2PZ 0.00395 0.00219 0.00360 -0.00586 0.00656 146 3S -0.00090 -0.00219 -0.00023 0.01898 0.01363 147 3PX 0.00407 -0.00033 0.00223 -0.02013 -0.04088 148 3PY -0.00219 -0.00114 -0.00193 0.01569 0.03097 149 3PZ 0.00122 0.00133 0.00308 -0.00329 0.00721 150 4XX 0.00046 0.00004 -0.00020 -0.00004 0.00016 151 4YY -0.00039 0.00013 -0.00029 0.00060 0.00204 152 4ZZ 0.00010 -0.00003 0.00046 -0.00074 -0.00140 153 4XY 0.00033 0.00009 0.00023 0.00076 -0.00066 154 4XZ -0.00002 -0.00007 0.00020 -0.00092 -0.00084 155 4YZ 0.00037 0.00016 -0.00002 0.00109 0.00143 156 20 O 1S -0.00472 -0.00481 -0.00418 0.01458 0.01571 157 2S 0.01094 0.01112 0.00916 -0.02981 -0.03187 158 2PX -0.00471 -0.02046 -0.01404 0.01401 0.01598 159 2PY 0.01113 -0.01396 0.00987 -0.01735 -0.02195 160 2PZ -0.01509 -0.00360 0.00087 0.04333 0.07310 161 3S 0.01372 0.00832 0.01643 -0.07740 -0.06865 162 3PX -0.00028 -0.01239 -0.00877 0.00237 -0.00175 163 3PY 0.00644 -0.00952 0.00552 -0.00922 -0.01053 164 3PZ -0.00910 -0.00057 0.00239 0.03206 0.04918 165 4XX 0.00036 0.00026 -0.00009 0.00288 0.00109 166 4YY -0.00086 0.00067 -0.00082 0.00091 0.00185 167 4ZZ 0.00000 -0.00029 -0.00035 0.00570 0.00403 168 4XY 0.00003 0.00095 0.00054 -0.00313 -0.00327 169 4XZ 0.00023 0.00045 -0.00007 0.00366 0.00123 170 4YZ 0.00036 0.00013 0.00011 -0.00319 -0.00428 171 21 C 1S 0.00146 -0.00001 0.00168 -0.00735 -0.00777 172 2S -0.00346 0.00075 -0.00394 0.02026 0.02247 173 2PX 0.00387 -0.00315 0.00431 -0.01911 -0.02698 174 2PY -0.00847 0.00029 -0.00716 0.03006 0.03201 175 2PZ 0.00433 -0.00327 0.00376 -0.01936 -0.03247 176 3S -0.00259 -0.00119 -0.00486 0.02999 0.02716 177 3PX 0.00192 -0.00119 0.00177 -0.01340 -0.01775 178 3PY -0.00349 -0.00166 -0.00356 0.02407 0.02344 179 3PZ 0.00042 0.00022 0.00290 -0.00664 -0.00698 180 4XX -0.00016 0.00060 0.00033 -0.00057 0.00090 181 4YY -0.00003 -0.00024 0.00008 0.00081 0.00129 182 4ZZ 0.00034 -0.00016 -0.00022 -0.00195 -0.00371 183 4XY 0.00038 -0.00063 -0.00005 -0.00002 0.00015 184 4XZ -0.00031 0.00052 -0.00015 -0.00069 0.00044 185 4YZ 0.00013 -0.00022 0.00040 0.00063 0.00038 186 22 H 1S -0.00038 0.00037 0.00170 -0.00083 0.00156 187 2S -0.00106 0.00177 0.00353 -0.00207 0.00583 188 23 H 1S 0.00183 -0.00183 -0.00070 -0.00729 -0.01727 189 2S 0.00380 -0.00289 -0.00148 -0.01839 -0.03270 86 87 88 89 90 86 11 C 1S 2.05255 87 2S -0.06339 0.33288 88 2PX 0.01203 -0.01861 0.34619 89 2PY -0.00505 0.01301 0.04014 0.43072 90 2PZ 0.01511 -0.02721 -0.02222 0.02889 0.37880 91 3S -0.17203 0.27248 -0.09834 -0.01739 -0.02414 92 3PX 0.01878 -0.03666 0.16686 0.03758 -0.08371 93 3PY -0.00736 0.00396 0.05102 0.12294 -0.01636 94 3PZ 0.00255 -0.01649 -0.08141 -0.01244 0.16318 95 4XX -0.01177 -0.01308 0.01164 -0.00700 0.01131 96 4YY -0.01725 -0.00101 -0.00624 0.01259 -0.00558 97 4ZZ -0.01571 -0.00410 -0.00184 -0.01308 -0.00481 98 4XY -0.00020 0.00034 -0.00113 0.00495 -0.01133 99 4XZ -0.00345 0.00809 0.01110 -0.00916 0.00703 100 4YZ -0.00424 0.00860 -0.01262 -0.00769 -0.00936 101 12 H 1S -0.06820 0.13566 -0.06569 -0.16926 -0.19073 102 2S -0.02048 0.04650 -0.03957 -0.13849 -0.15447 103 13 H 1S 0.00408 -0.00633 0.01726 0.01446 -0.00487 104 2S 0.00291 -0.00297 0.02257 0.01732 -0.01181 105 14 H 1S -0.00154 0.00206 0.00479 0.00970 -0.00401 106 2S -0.00261 0.00376 -0.00464 0.01642 0.00638 107 15 C 1S -0.00178 0.00265 -0.00503 -0.00170 0.00224 108 2S 0.00269 -0.00452 0.01912 0.00504 -0.00609 109 2PX 0.00919 -0.02100 0.03137 0.01827 -0.00583 110 2PY 0.00007 0.00007 0.00231 0.00154 -0.00214 111 2PZ -0.00379 0.01060 -0.00562 -0.01159 -0.00873 112 3S 0.00660 -0.01526 -0.01133 0.00913 -0.00463 113 3PX 0.00950 -0.02240 0.02166 0.01858 -0.01003 114 3PY -0.00149 0.00030 -0.01372 -0.00229 0.00720 115 3PZ -0.00354 0.00661 -0.02090 -0.01558 0.00057 116 4XX -0.00071 0.00088 -0.00527 -0.00107 0.00439 117 4YY 0.00004 -0.00016 0.00263 0.00085 -0.00130 118 4ZZ -0.00029 0.00024 0.00291 0.00015 -0.00244 119 4XY 0.00017 -0.00053 0.00297 0.00044 -0.00268 120 4XZ 0.00039 -0.00088 0.00048 0.00018 0.00039 121 4YZ -0.00066 0.00094 -0.00435 -0.00114 0.00363 122 16 H 1S -0.00015 -0.00040 -0.00505 -0.00069 0.00682 123 2S -0.00151 0.00010 -0.01515 -0.00607 0.00957 124 17 C 1S -0.00069 0.00058 -0.00296 0.00009 0.00128 125 2S 0.00137 -0.00173 0.00820 0.00136 -0.00391 126 2PX 0.01089 -0.02273 0.07782 0.01163 -0.05908 127 2PY -0.00262 0.00401 -0.01578 -0.00431 0.01023 128 2PZ -0.00737 0.01700 -0.05627 -0.01176 0.04328 129 3S 0.00207 0.00404 0.03490 0.00095 -0.02183 130 3PX 0.00807 -0.01433 0.07599 0.01106 -0.05769 131 3PY -0.00240 0.00315 -0.02115 0.00158 0.01046 132 3PZ -0.00513 0.01320 -0.03842 -0.01328 0.03309 133 4XX -0.00017 0.00011 -0.00104 -0.00105 0.00011 134 4YY -0.00007 0.00011 0.00086 0.00089 -0.00024 135 4ZZ -0.00009 0.00012 0.00078 0.00044 -0.00055 136 4XY -0.00015 0.00040 -0.00032 -0.00083 -0.00062 137 4XZ 0.00014 -0.00022 0.00094 -0.00027 -0.00048 138 4YZ 0.00012 -0.00031 0.00042 0.00109 0.00030 139 18 H 1S -0.00005 -0.00019 0.00044 -0.00075 -0.00028 140 2S 0.00058 -0.00103 0.00607 -0.00444 -0.00384 141 19 O 1S 0.00537 -0.00687 -0.02953 0.00840 -0.02341 142 2S -0.00988 0.01073 0.06594 -0.03092 0.05396 143 2PX 0.05684 -0.12362 -0.16698 0.10820 -0.18564 144 2PY -0.02546 0.05161 0.09855 -0.03166 0.06625 145 2PZ 0.03477 -0.06519 -0.17838 0.07007 -0.08074 146 3S 0.01404 -0.02641 0.06859 0.04045 0.04688 147 3PX 0.02659 -0.06227 -0.10156 0.05725 -0.09091 148 3PY -0.01945 0.03876 0.07142 -0.02503 0.04911 149 3PZ 0.01512 -0.02656 -0.08267 0.04073 -0.05660 150 4XX -0.00369 0.00605 -0.00641 -0.00823 0.00739 151 4YY -0.00126 0.00120 0.00465 -0.00050 0.00289 152 4ZZ -0.00089 0.00060 0.00146 -0.00487 -0.00969 153 4XY 0.00464 -0.00906 -0.00889 -0.00341 -0.01056 154 4XZ -0.00489 0.00780 0.00431 -0.00310 -0.00128 155 4YZ 0.00277 -0.00504 -0.01129 -0.00411 -0.00184 156 20 O 1S -0.00177 0.00495 0.00446 0.00162 0.00858 157 2S 0.00716 -0.01548 -0.01396 -0.01727 -0.01590 158 2PX -0.01256 0.02727 -0.07078 0.03230 0.04711 159 2PY -0.02271 0.05458 0.02755 0.05836 0.01344 160 2PZ 0.00200 -0.00191 0.04869 0.05121 -0.05769 161 3S -0.00337 -0.00398 -0.01642 0.03055 -0.06697 162 3PX -0.00941 0.02046 -0.05945 0.01728 0.04762 163 3PY -0.01410 0.03728 0.01911 0.03998 0.01435 164 3PZ 0.00235 -0.00388 0.04772 0.04114 -0.05147 165 4XX 0.00027 0.00014 -0.00368 -0.00416 0.00503 166 4YY 0.00139 -0.00233 -0.00091 -0.00258 0.00126 167 4ZZ 0.00102 -0.00120 0.00256 -0.00250 -0.00056 168 4XY -0.00070 0.00154 0.00302 0.00608 -0.00086 169 4XZ -0.00006 0.00020 0.00117 0.00136 0.00027 170 4YZ -0.00092 0.00213 0.00170 0.00473 0.00039 171 21 C 1S -0.00316 0.00630 0.00913 0.01013 0.00381 172 2S 0.00672 -0.01756 -0.02190 -0.03219 -0.01021 173 2PX -0.01114 0.02806 0.02079 0.01615 0.02270 174 2PY -0.00217 0.00475 0.03533 -0.02087 0.03816 175 2PZ -0.00866 0.02121 0.03431 0.02130 0.00269 176 3S 0.00988 -0.01226 -0.04432 -0.05397 -0.00798 177 3PX -0.00779 0.01317 0.01208 0.01700 0.01127 178 3PY -0.00139 0.00393 0.03156 -0.00042 0.03294 179 3PZ -0.00626 0.01180 0.03282 0.02178 -0.00871 180 4XX -0.00162 0.00400 0.00735 -0.00167 0.00611 181 4YY 0.00217 -0.00464 -0.00888 0.00517 -0.00718 182 4ZZ -0.00094 0.00176 0.00479 -0.00206 0.00340 183 4XY -0.00103 0.00239 0.00015 0.00067 0.00422 184 4XZ -0.00005 0.00046 0.00444 0.00026 0.00260 185 4YZ 0.00000 -0.00011 0.00419 0.00250 -0.00145 186 22 H 1S -0.00481 0.01265 0.02127 -0.00579 0.01276 187 2S -0.00437 0.01311 0.04174 0.00555 0.00479 188 23 H 1S -0.00289 0.00539 0.00914 -0.00537 0.00811 189 2S -0.00328 0.00505 -0.00170 -0.00260 0.02479 91 92 93 94 95 91 3S 0.30237 92 3PX -0.06511 0.10750 93 3PY 0.00109 0.03277 0.05313 94 3PZ 0.01250 -0.06593 -0.02382 0.09327 95 4XX -0.01110 0.00269 -0.00135 0.00336 0.00284 96 4YY -0.00002 0.00019 0.00171 -0.00082 -0.00081 97 4ZZ -0.00314 -0.00075 -0.00225 -0.00239 -0.00057 98 4XY 0.00070 0.00125 0.00301 -0.00445 -0.00068 99 4XZ 0.00261 0.00148 -0.00128 -0.00019 0.00036 100 4YZ 0.01358 -0.00464 -0.00213 -0.00057 -0.00059 101 12 H 1S 0.13824 -0.01463 -0.04025 -0.06419 -0.01030 102 2S 0.05310 0.00285 -0.02944 -0.05322 -0.00710 103 13 H 1S -0.02948 0.01402 -0.00485 -0.00815 0.00033 104 2S -0.02845 0.01788 -0.00477 -0.01338 -0.00067 105 14 H 1S 0.02037 0.00386 0.01137 -0.00076 -0.00022 106 2S 0.02622 -0.00368 0.01246 0.00671 0.00027 107 15 C 1S 0.00362 -0.00659 -0.00256 0.00154 -0.00079 108 2S -0.01131 0.01009 0.00679 -0.01149 0.00083 109 2PX -0.05396 0.00585 0.01973 -0.02472 0.00598 110 2PY 0.00010 0.00333 -0.00115 -0.00222 0.00039 111 2PZ 0.02764 0.00107 -0.01112 -0.00967 -0.00411 112 3S -0.00266 -0.00190 0.00725 0.00411 -0.00147 113 3PX -0.04285 0.00789 0.01494 -0.01274 0.00315 114 3PY 0.01054 -0.00921 -0.00065 0.00996 0.00123 115 3PZ 0.02489 -0.00563 -0.01186 0.00643 -0.00385 116 4XX 0.00169 -0.00394 -0.00085 0.00308 0.00026 117 4YY -0.00169 0.00184 -0.00011 -0.00116 -0.00010 118 4ZZ 0.00040 0.00224 0.00090 -0.00129 -0.00022 119 4XY -0.00083 0.00266 0.00134 -0.00150 -0.00008 120 4XZ -0.00036 0.00043 0.00057 0.00028 0.00007 121 4YZ 0.00243 -0.00313 -0.00123 0.00358 0.00014 122 16 H 1S 0.00376 -0.00141 0.00193 0.01246 0.00035 123 2S 0.00974 -0.00671 -0.00048 0.01872 0.00029 124 17 C 1S 0.00390 -0.00129 0.00151 0.00188 -0.00022 125 2S -0.00677 0.00638 -0.00182 -0.00093 0.00029 126 2PX -0.05256 0.05986 0.02887 -0.04680 0.00077 127 2PY 0.01291 -0.01206 -0.00199 0.01429 -0.00019 128 2PZ 0.03692 -0.04003 -0.02420 0.04463 0.00000 129 3S -0.01671 0.01873 -0.00030 -0.02369 -0.00099 130 3PX -0.04059 0.05288 0.02555 -0.04986 -0.00035 131 3PY 0.01633 -0.01494 0.00054 0.01447 0.00038 132 3PZ 0.02602 -0.03145 -0.01793 0.02775 0.00045 133 4XX 0.00024 0.00003 -0.00019 -0.00002 -0.00005 134 4YY 0.00068 0.00029 0.00078 -0.00031 0.00003 135 4ZZ -0.00088 0.00002 -0.00009 -0.00039 -0.00002 136 4XY 0.00199 0.00069 -0.00034 0.00057 -0.00023 137 4XZ -0.00100 0.00051 -0.00015 -0.00056 0.00002 138 4YZ -0.00083 -0.00006 0.00064 0.00063 0.00018 139 18 H 1S -0.00200 -0.00181 -0.00061 -0.00424 -0.00016 140 2S -0.00661 0.00104 -0.00090 -0.00986 -0.00018 141 19 O 1S 0.03365 0.00188 0.00927 0.00880 -0.00408 142 2S -0.08565 -0.00924 -0.02011 -0.02160 0.01019 143 2PX -0.03608 -0.02843 0.01431 -0.03343 0.00966 144 2PY 0.06382 -0.00556 0.04342 0.00079 0.01246 145 2PZ -0.07377 -0.06529 0.02434 -0.03146 -0.02967 146 3S -0.14500 -0.00221 -0.00578 -0.03621 0.00915 147 3PX -0.00388 -0.02098 0.00217 -0.00673 0.00838 148 3PY 0.04534 -0.00214 0.02760 0.00142 0.00826 149 3PZ -0.04402 -0.02601 0.01816 -0.02934 -0.02041 150 4XX 0.00707 -0.00484 -0.00343 0.00474 -0.00053 151 4YY 0.00255 0.00000 0.00238 0.00049 0.00073 152 4ZZ 0.00268 0.00309 -0.00096 -0.00347 -0.00006 153 4XY -0.00459 -0.00132 -0.00224 -0.00177 0.00044 154 4XZ 0.00512 0.00090 -0.00065 -0.00175 0.00015 155 4YZ -0.00392 -0.00492 -0.00177 0.00035 -0.00104 156 20 O 1S -0.01911 -0.00040 -0.00866 0.00034 0.00017 157 2S 0.03952 -0.00019 0.01381 0.00414 -0.00013 158 2PX 0.05187 -0.06279 -0.00294 0.01592 0.00181 159 2PY 0.11865 -0.01224 0.07006 -0.02569 0.00128 160 2PZ -0.02258 0.04580 0.04204 -0.04493 -0.00149 161 3S 0.06989 0.00817 0.04759 -0.02590 -0.00333 162 3PX 0.04011 -0.05124 -0.00650 0.02008 0.00099 163 3PY 0.07833 -0.00944 0.04594 -0.01466 0.00137 164 3PZ -0.02363 0.03962 0.03259 -0.03820 -0.00131 165 4XX 0.00129 -0.00203 -0.00205 0.00335 -0.00005 166 4YY -0.00668 -0.00009 -0.00370 0.00190 0.00011 167 4ZZ -0.00190 0.00056 -0.00107 -0.00081 0.00028 168 4XY -0.00119 0.00307 0.00152 -0.00019 -0.00034 169 4XZ -0.00024 0.00084 -0.00009 0.00043 -0.00007 170 4YZ 0.00089 0.00049 0.00056 0.00013 -0.00012 171 21 C 1S 0.00669 0.00601 0.00710 0.00104 -0.00035 172 2S -0.01117 -0.01084 -0.01566 0.00196 0.00108 173 2PX 0.04029 0.01474 0.00225 0.01112 -0.00362 174 2PY -0.01436 0.02863 -0.02779 0.02415 0.00023 175 2PZ 0.03383 0.02618 0.00359 -0.00502 -0.00250 176 3S 0.00698 -0.01789 -0.02482 0.01203 -0.00051 177 3PX 0.01714 0.00544 0.00311 0.00395 0.00005 178 3PY -0.00615 0.00959 -0.00233 0.00880 0.00246 179 3PZ 0.00195 0.02105 0.01080 -0.01370 -0.00320 180 4XX 0.00033 0.00299 0.00046 0.00146 -0.00073 181 4YY -0.00421 -0.00355 0.00211 -0.00333 -0.00023 182 4ZZ 0.00360 0.00141 -0.00190 0.00199 0.00112 183 4XY 0.00110 -0.00345 0.00190 -0.00079 -0.00018 184 4XZ -0.00244 0.00084 0.00049 0.00028 0.00044 185 4YZ 0.00005 0.00061 0.00299 -0.00240 0.00103 186 22 H 1S 0.00898 0.01226 -0.00076 0.00419 -0.00346 187 2S -0.00497 0.02404 0.00972 -0.00720 -0.00561 188 23 H 1S 0.02075 0.00567 -0.00940 0.00564 0.00242 189 2S 0.03059 -0.00489 -0.01304 0.01769 0.00651 96 97 98 99 100 96 4YY 0.00124 97 4ZZ -0.00025 0.00166 98 4XY 0.00016 0.00042 0.00146 99 4XZ -0.00086 0.00048 -0.00038 0.00147 100 4YZ 0.00001 0.00006 0.00045 -0.00023 0.00192 101 12 H 1S -0.00132 0.00727 0.00491 0.00219 0.01375 102 2S -0.00114 0.00780 0.00503 0.00105 0.00999 103 13 H 1S 0.00113 -0.00055 0.00137 -0.00012 -0.00127 104 2S 0.00161 -0.00050 0.00017 0.00045 -0.00062 105 14 H 1S 0.00017 -0.00023 0.00116 -0.00024 -0.00057 106 2S 0.00015 -0.00083 0.00147 -0.00089 -0.00104 107 15 C 1S -0.00013 -0.00029 0.00016 -0.00048 0.00029 108 2S -0.00023 0.00012 -0.00026 0.00093 -0.00044 109 2PX -0.00213 -0.00135 0.00433 -0.00196 -0.00517 110 2PY 0.00021 0.00021 0.00101 -0.00047 -0.00090 111 2PZ 0.00109 0.00082 -0.00386 0.00187 0.00430 112 3S 0.00113 0.00123 0.00143 -0.00108 -0.00187 113 3PX -0.00075 -0.00017 0.00423 -0.00206 -0.00491 114 3PY -0.00027 -0.00052 0.00157 -0.00124 -0.00049 115 3PZ 0.00119 0.00131 -0.00243 0.00098 0.00297 116 4XX -0.00010 -0.00016 0.00005 -0.00017 -0.00001 117 4YY 0.00008 0.00007 0.00004 0.00010 -0.00007 118 4ZZ 0.00001 0.00017 -0.00002 0.00012 0.00000 119 4XY 0.00001 0.00011 -0.00003 0.00007 0.00001 120 4XZ -0.00004 0.00001 0.00000 -0.00003 -0.00008 121 4YZ -0.00004 -0.00009 0.00001 -0.00009 0.00002 122 16 H 1S -0.00008 0.00003 -0.00004 0.00002 -0.00023 123 2S -0.00018 0.00021 0.00046 -0.00056 -0.00024 124 17 C 1S -0.00006 -0.00029 -0.00007 -0.00015 0.00021 125 2S 0.00020 0.00039 0.00073 0.00017 -0.00063 126 2PX -0.00040 0.00168 0.00112 0.00113 -0.00166 127 2PY -0.00036 -0.00028 -0.00003 -0.00034 0.00047 128 2PZ 0.00041 -0.00081 0.00003 -0.00070 0.00061 129 3S -0.00034 0.00145 -0.00062 0.00230 -0.00014 130 3PX -0.00066 0.00194 0.00072 0.00173 -0.00124 131 3PY -0.00015 -0.00056 0.00100 -0.00120 -0.00023 132 3PZ -0.00027 -0.00077 -0.00075 0.00001 0.00098 133 4XX 0.00002 -0.00002 -0.00027 0.00005 0.00026 134 4YY 0.00000 -0.00001 0.00012 -0.00001 -0.00010 135 4ZZ -0.00001 0.00004 0.00015 -0.00003 -0.00014 136 4XY 0.00009 0.00008 -0.00017 0.00010 0.00022 137 4XZ -0.00003 0.00004 0.00000 0.00003 0.00001 138 4YZ -0.00004 -0.00003 0.00028 -0.00011 -0.00028 139 18 H 1S -0.00019 -0.00006 -0.00041 0.00004 0.00040 140 2S -0.00042 0.00012 -0.00102 0.00048 0.00077 141 19 O 1S 0.00187 -0.00015 0.00471 -0.00482 0.00418 142 2S -0.00417 0.00085 -0.01094 0.01112 -0.00915 143 2PX 0.00838 -0.01394 0.00470 -0.02048 0.01403 144 2PY -0.01668 0.00483 0.01115 0.01395 0.00989 145 2PZ 0.00734 0.02319 0.01507 -0.00360 -0.00087 146 3S -0.00038 -0.00054 -0.01372 0.00833 -0.01642 147 3PX 0.00485 -0.01121 0.00028 -0.01240 0.00876 148 3PY -0.01108 0.00301 0.00645 0.00951 0.00553 149 3PZ 0.00453 0.01586 0.00909 -0.00057 -0.00239 150 4XX -0.00009 0.00032 -0.00036 0.00026 0.00009 151 4YY -0.00086 0.00021 0.00086 0.00067 0.00082 152 4ZZ 0.00012 -0.00011 0.00000 -0.00029 0.00035 153 4XY 0.00033 -0.00031 0.00003 -0.00095 0.00054 154 4XZ -0.00020 -0.00014 -0.00023 0.00045 0.00007 155 4YZ 0.00016 0.00112 0.00036 -0.00013 0.00011 156 20 O 1S -0.00113 -0.00041 -0.00019 0.00019 -0.00025 157 2S 0.00172 0.00103 0.00005 -0.00040 0.00048 158 2PX -0.00323 -0.00311 -0.00571 -0.00061 -0.00497 159 2PY -0.00525 -0.00022 -0.00352 0.00129 -0.00300 160 2PZ -0.00191 0.00376 -0.00395 0.00219 -0.00360 161 3S 0.00284 0.00163 0.00090 -0.00219 0.00023 162 3PX -0.00167 -0.00235 -0.00407 -0.00033 -0.00223 163 3PY -0.00393 -0.00032 -0.00219 0.00114 -0.00193 164 3PZ -0.00071 0.00284 -0.00122 0.00133 -0.00308 165 4XX 0.00009 -0.00001 -0.00046 0.00004 0.00020 166 4YY 0.00005 0.00004 0.00039 0.00013 0.00029 167 4ZZ -0.00010 -0.00004 -0.00010 -0.00003 -0.00046 168 4XY 0.00045 -0.00018 0.00033 -0.00009 0.00023 169 4XZ 0.00027 -0.00014 0.00002 -0.00007 -0.00020 170 4YZ 0.00028 -0.00037 0.00037 -0.00016 -0.00002 171 21 C 1S 0.00096 -0.00113 -0.00146 -0.00001 -0.00168 172 2S -0.00240 0.00264 0.00346 0.00075 0.00394 173 2PX 0.00310 -0.00371 -0.00387 -0.00314 -0.00431 174 2PY 0.00266 -0.00408 -0.00847 -0.00029 -0.00717 175 2PZ 0.00292 -0.00353 -0.00433 -0.00326 -0.00376 176 3S -0.00181 0.00211 0.00259 -0.00120 0.00486 177 3PX 0.00128 -0.00287 -0.00192 -0.00119 -0.00177 178 3PY -0.00101 -0.00153 -0.00349 0.00166 -0.00356 179 3PZ 0.00132 0.00096 -0.00042 0.00022 -0.00290 180 4XX -0.00007 0.00058 0.00016 0.00060 -0.00033 181 4YY 0.00019 0.00040 0.00003 -0.00024 -0.00008 182 4ZZ -0.00013 -0.00110 -0.00034 -0.00016 0.00022 183 4XY -0.00054 0.00069 0.00038 0.00063 -0.00005 184 4XZ -0.00030 0.00005 0.00031 0.00052 0.00015 185 4YZ -0.00052 -0.00028 0.00013 0.00022 0.00040 186 22 H 1S 0.00043 0.00137 0.00037 0.00037 -0.00170 187 2S 0.00070 0.00374 0.00105 0.00177 -0.00353 188 23 H 1S 0.00013 -0.00360 -0.00183 -0.00183 0.00070 189 2S 0.00011 -0.00765 -0.00380 -0.00289 0.00148 101 102 103 104 105 101 12 H 1S 0.21549 102 2S 0.15285 0.12396 103 13 H 1S -0.00804 -0.00435 0.21714 104 2S -0.00415 -0.00116 0.17587 0.16496 105 14 H 1S -0.00202 -0.00284 0.00159 -0.00152 0.21714 106 2S -0.00894 -0.01062 -0.00152 -0.00431 0.17586 107 15 C 1S 0.00083 0.00005 0.01211 0.01361 -0.00849 108 2S -0.00296 -0.00132 -0.02454 -0.02472 0.01865 109 2PX -0.02682 -0.01967 -0.02455 -0.04781 0.00145 110 2PY -0.00212 -0.00411 0.03575 0.07142 0.03521 111 2PZ 0.02058 0.00494 -0.01202 -0.01048 0.00129 112 3S -0.00649 -0.00200 -0.06200 -0.05922 0.05609 113 3PX -0.02163 -0.01155 -0.01712 -0.02896 0.00088 114 3PY -0.00338 -0.00511 0.00229 0.00592 0.03258 115 3PZ 0.01689 0.00920 -0.00667 -0.00121 -0.00070 116 4XX -0.00102 -0.00139 -0.00145 -0.00308 -0.00029 117 4YY 0.00002 0.00026 0.00806 0.00889 -0.00127 118 4ZZ 0.00110 0.00140 -0.00273 -0.00329 -0.00082 119 4XY 0.00076 0.00166 -0.00411 -0.00215 -0.00167 120 4XZ -0.00068 -0.00025 -0.00313 -0.00474 -0.00027 121 4YZ -0.00057 -0.00089 -0.00350 -0.00263 -0.00090 122 16 H 1S -0.00193 0.00432 -0.02290 -0.02758 -0.00941 123 2S -0.00036 0.00495 -0.02724 -0.03410 -0.01833 124 17 C 1S 0.00040 0.00059 -0.00849 -0.01195 0.01211 125 2S -0.00107 -0.00059 0.01865 0.02528 -0.02454 126 2PX 0.00591 0.02536 0.00146 0.01056 -0.02454 127 2PY 0.00079 0.00061 -0.03521 -0.06878 -0.03576 128 2PZ -0.00432 -0.01692 0.00131 0.00308 -0.01200 129 3S 0.00813 0.00617 0.05609 0.06423 -0.06200 130 3PX 0.00940 0.02183 0.00088 0.00665 -0.01712 131 3PY -0.00345 -0.00528 -0.03258 -0.04801 -0.00229 132 3PZ -0.00179 -0.01227 -0.00068 -0.00208 -0.00667 133 4XX 0.00094 0.00117 -0.00029 -0.00007 -0.00145 134 4YY -0.00043 -0.00052 -0.00127 -0.00118 0.00806 135 4ZZ -0.00017 -0.00024 -0.00082 -0.00192 -0.00273 136 4XY 0.00129 0.00125 0.00167 0.00249 0.00411 137 4XZ 0.00016 0.00024 -0.00028 -0.00048 -0.00313 138 4YZ -0.00121 -0.00070 0.00090 0.00055 0.00349 139 18 H 1S 0.00095 -0.00010 -0.00941 -0.02008 -0.02290 140 2S 0.00361 0.00234 -0.01833 -0.02682 -0.02724 141 19 O 1S 0.01458 0.01571 0.00030 -0.00252 0.00027 142 2S -0.02981 -0.03188 -0.00116 0.00538 -0.00065 143 2PX 0.01401 0.01598 0.00314 -0.00053 -0.00042 144 2PY 0.01737 0.02198 0.00246 -0.00904 -0.00413 145 2PZ 0.04332 0.07308 -0.00083 -0.00038 0.00615 146 3S -0.07740 -0.06866 0.00162 0.01044 -0.00284 147 3PX 0.00237 -0.00174 0.00071 -0.00212 0.00000 148 3PY 0.00923 0.01054 0.00216 -0.00531 -0.00403 149 3PZ 0.03205 0.04917 0.00107 0.00269 0.00529 150 4XX 0.00288 0.00109 -0.00078 -0.00088 -0.00014 151 4YY 0.00091 0.00186 0.00045 -0.00030 0.00004 152 4ZZ 0.00570 0.00403 -0.00011 0.00018 0.00006 153 4XY 0.00313 0.00327 0.00008 -0.00009 -0.00017 154 4XZ 0.00366 0.00123 -0.00013 0.00014 0.00000 155 4YZ 0.00319 0.00428 -0.00054 -0.00048 -0.00008 156 20 O 1S -0.00352 -0.00324 0.00027 0.00064 0.00030 157 2S 0.00990 0.00967 -0.00065 -0.00182 -0.00116 158 2PX -0.02877 -0.05948 -0.00043 0.00851 0.00313 159 2PY -0.01996 -0.04327 0.00413 0.00308 -0.00246 160 2PZ -0.00586 0.00657 0.00615 0.00134 -0.00083 161 3S 0.01898 0.01364 -0.00283 -0.00272 0.00162 162 3PX -0.02012 -0.04088 -0.00001 0.00714 0.00071 163 3PY -0.01569 -0.03098 0.00403 0.00308 -0.00217 164 3PZ -0.00329 0.00722 0.00529 0.00040 0.00107 165 4XX -0.00004 0.00016 -0.00014 0.00008 -0.00078 166 4YY 0.00060 0.00203 0.00004 -0.00003 0.00045 167 4ZZ -0.00074 -0.00139 0.00006 -0.00024 -0.00011 168 4XY -0.00076 0.00066 0.00017 -0.00002 -0.00008 169 4XZ -0.00092 -0.00084 0.00000 -0.00006 -0.00013 170 4YZ -0.00110 -0.00143 0.00008 0.00028 0.00054 171 21 C 1S -0.00735 -0.00777 0.00003 0.00032 0.00003 172 2S 0.02026 0.02246 -0.00057 -0.00251 -0.00057 173 2PX -0.01910 -0.02697 -0.00048 0.00236 -0.00048 174 2PY -0.03007 -0.03203 -0.00079 0.00311 0.00079 175 2PZ -0.01935 -0.03246 0.00234 0.00527 0.00233 176 3S 0.02999 0.02716 -0.00148 -0.00319 -0.00148 177 3PX -0.01339 -0.01774 -0.00031 0.00077 -0.00031 178 3PY -0.02408 -0.02345 0.00086 0.00099 -0.00086 179 3PZ -0.00664 -0.00697 0.00146 0.00219 0.00146 180 4XX -0.00057 0.00090 -0.00016 -0.00032 -0.00016 181 4YY 0.00081 0.00129 0.00008 0.00021 0.00008 182 4ZZ -0.00195 -0.00371 0.00006 0.00022 0.00006 183 4XY 0.00001 -0.00015 -0.00003 0.00011 0.00003 184 4XZ -0.00069 0.00044 0.00021 0.00000 0.00021 185 4YZ -0.00063 -0.00038 0.00029 -0.00036 -0.00029 186 22 H 1S -0.00083 0.00156 -0.00049 -0.00051 -0.00049 187 2S -0.00208 0.00583 0.00055 0.00036 0.00055 188 23 H 1S -0.00729 -0.01727 0.00045 0.00163 0.00045 189 2S -0.01839 -0.03270 0.00001 0.00218 0.00001 106 107 108 109 110 106 2S 0.16496 107 15 C 1S -0.01195 2.05271 108 2S 0.02528 -0.06213 0.32496 109 2PX 0.01055 0.00133 0.00226 0.36896 110 2PY 0.06878 0.00053 0.00163 0.00012 0.41336 111 2PZ 0.00303 -0.00083 0.00777 0.03332 -0.00267 112 3S 0.06423 -0.16067 0.24764 -0.01951 0.01121 113 3PX 0.00665 0.00664 -0.02275 0.18141 0.01271 114 3PY 0.04800 0.00379 -0.01622 0.01320 0.13841 115 3PZ -0.00212 0.00494 -0.01459 -0.05968 -0.00572 116 4XX -0.00007 -0.01431 -0.00947 0.00801 -0.00593 117 4YY -0.00118 -0.01700 -0.00308 -0.00428 0.01307 118 4ZZ -0.00192 -0.01612 -0.00535 -0.00688 -0.01026 119 4XY -0.00249 -0.00088 0.00123 -0.00497 0.00024 120 4XZ -0.00048 -0.00455 0.00944 -0.00068 -0.00920 121 4YZ -0.00055 -0.00203 0.00342 -0.00949 -0.00197 122 16 H 1S -0.02008 -0.06016 0.11224 -0.13262 -0.13083 123 2S -0.02682 -0.01303 0.02496 -0.12148 -0.11792 124 17 C 1S 0.01361 0.01672 -0.03255 0.00479 -0.07797 125 2S -0.02472 -0.03255 0.05577 -0.01029 0.16058 126 2PX -0.04780 0.00479 -0.01027 0.11575 -0.00851 127 2PY -0.07143 0.07797 -0.16058 0.00849 -0.31237 128 2PZ -0.01044 -0.00362 0.00096 -0.08833 0.00052 129 3S -0.05922 -0.00468 0.03451 -0.00800 0.12662 130 3PX -0.02896 0.00094 0.00533 0.08531 -0.01487 131 3PY -0.00593 0.01400 -0.04348 0.01551 -0.09115 132 3PZ -0.00120 -0.00372 0.00941 -0.04784 -0.01850 133 4XX -0.00308 0.00249 -0.00552 0.00010 -0.00873 134 4YY 0.00889 -0.00695 0.01218 0.00108 0.00580 135 4ZZ -0.00330 0.00269 -0.00612 0.00091 -0.00926 136 4XY 0.00214 -0.00016 -0.00021 -0.01297 -0.00146 137 4XZ -0.00474 0.00058 -0.00150 0.00062 -0.00312 138 4YZ 0.00262 -0.00017 -0.00011 -0.00005 0.00021 139 18 H 1S -0.02758 0.01228 -0.02562 0.01875 -0.04294 140 2S -0.03410 0.01464 -0.02568 0.03388 -0.08632 141 19 O 1S 0.00064 0.00025 -0.00139 -0.00322 0.00047 142 2S -0.00182 -0.00129 0.00317 0.00263 -0.00153 143 2PX 0.00851 0.00317 -0.01246 -0.00853 0.00184 144 2PY -0.00308 0.00082 0.00223 0.00005 0.00070 145 2PZ 0.00135 -0.00062 0.00105 0.00173 0.00194 146 3S -0.00272 0.00114 0.00789 0.03874 -0.00182 147 3PX 0.00714 0.00189 -0.01050 -0.01370 0.00021 148 3PY -0.00308 0.00093 0.00179 0.00430 0.00012 149 3PZ 0.00041 -0.00173 0.00209 -0.00205 0.00177 150 4XX 0.00008 -0.00008 -0.00055 -0.00230 -0.00019 151 4YY -0.00003 -0.00033 -0.00005 -0.00142 -0.00003 152 4ZZ -0.00024 -0.00035 0.00000 -0.00131 -0.00039 153 4XY 0.00002 0.00003 -0.00064 -0.00059 0.00017 154 4XZ -0.00006 0.00017 0.00006 0.00018 -0.00001 155 4YZ -0.00028 -0.00007 -0.00021 -0.00132 -0.00016 156 20 O 1S -0.00252 0.00003 0.00038 -0.00239 -0.00040 157 2S 0.00539 0.00010 -0.00105 0.00425 0.00032 158 2PX -0.00053 0.00146 -0.00392 -0.04303 -0.00709 159 2PY 0.00903 0.00082 0.00067 0.00103 -0.00082 160 2PZ -0.00039 -0.00083 0.00297 0.03259 0.00411 161 3S 0.01044 -0.00062 -0.00216 0.01711 0.00387 162 3PX -0.00212 0.00134 -0.00261 -0.03878 -0.00823 163 3PY 0.00530 0.00076 0.00013 0.00031 -0.00031 164 3PZ 0.00268 -0.00103 0.00346 0.03012 0.00421 165 4XX -0.00088 0.00009 -0.00010 -0.00275 -0.00069 166 4YY -0.00030 0.00004 0.00005 -0.00045 -0.00012 167 4ZZ 0.00018 0.00015 -0.00011 0.00128 -0.00009 168 4XY 0.00009 -0.00003 0.00009 0.00141 0.00026 169 4XZ 0.00014 0.00002 -0.00004 0.00042 0.00002 170 4YZ 0.00048 -0.00002 0.00009 -0.00003 0.00013 171 21 C 1S 0.00032 -0.00034 0.00050 0.00186 -0.00057 172 2S -0.00250 0.00067 -0.00179 -0.00524 0.00022 173 2PX 0.00236 -0.00089 0.00226 0.00497 -0.00063 174 2PY -0.00310 -0.00109 0.00156 0.00104 -0.00155 175 2PZ 0.00527 0.00032 0.00002 0.00697 0.00135 176 3S -0.00318 0.00165 -0.00332 -0.01102 0.00436 177 3PX 0.00077 0.00030 -0.00055 0.00236 -0.00139 178 3PY -0.00099 -0.00028 0.00057 0.00142 -0.00024 179 3PZ 0.00220 -0.00027 0.00123 0.01152 0.00190 180 4XX -0.00032 -0.00023 0.00067 0.00161 -0.00012 181 4YY 0.00021 0.00009 -0.00031 -0.00023 0.00001 182 4ZZ 0.00022 0.00007 -0.00029 -0.00126 -0.00012 183 4XY -0.00011 -0.00002 0.00031 -0.00120 -0.00028 184 4XZ 0.00000 -0.00003 0.00015 0.00061 0.00025 185 4YZ 0.00036 0.00011 -0.00011 0.00132 0.00029 186 22 H 1S -0.00051 -0.00094 0.00273 0.00763 0.00022 187 2S 0.00036 -0.00200 0.00547 0.01683 0.00112 188 23 H 1S 0.00163 0.00063 -0.00138 -0.00488 -0.00007 189 2S 0.00218 0.00066 -0.00226 -0.01326 -0.00430 111 112 113 114 115 111 2PZ 0.39023 112 3S -0.02948 0.25009 113 3PX -0.07523 -0.00529 0.12000 114 3PY -0.02578 0.00772 0.02129 0.06236 115 3PZ 0.16792 -0.01274 -0.06577 -0.01395 0.09328 116 4XX -0.00344 -0.00562 0.00526 0.00006 -0.00248 117 4YY -0.00041 -0.00311 -0.00157 0.00297 0.00079 118 4ZZ -0.00256 -0.00246 -0.00263 -0.00301 0.00047 119 4XY -0.01075 0.00262 0.00016 -0.00038 -0.00330 120 4XZ -0.00218 0.00814 -0.00040 -0.00261 -0.00111 121 4YZ -0.01031 0.00707 -0.00159 0.00072 -0.00213 122 16 H 1S -0.18745 0.11510 -0.03241 -0.03914 -0.05970 123 2S -0.18083 0.05424 -0.01787 -0.02559 -0.05144 124 17 C 1S -0.00357 -0.00467 0.00094 -0.01400 -0.00371 125 2S 0.00086 0.03451 0.00532 0.04349 0.00938 126 2PX -0.08833 -0.00798 0.08531 -0.01553 -0.04784 127 2PY -0.00027 -0.12657 0.01486 -0.09113 0.01861 128 2PZ 0.08700 0.05758 -0.03723 0.01196 0.07389 129 3S 0.05751 -0.01751 -0.01593 0.01404 0.02529 130 3PX -0.03722 -0.01592 0.04726 -0.01988 -0.03341 131 3PY -0.01186 -0.01402 0.01987 -0.01363 0.00060 132 3PZ 0.07391 0.02529 -0.03342 -0.00056 0.04480 133 4XX -0.00017 -0.00630 -0.00086 -0.00383 0.00016 134 4YY 0.00049 0.01205 -0.00009 0.00269 -0.00090 135 4ZZ -0.00154 -0.00575 0.00114 -0.00260 -0.00105 136 4XY 0.00018 0.00225 -0.00623 -0.00083 0.00341 137 4XZ 0.00043 -0.00359 0.00029 -0.00186 0.00022 138 4YZ -0.01359 0.00428 0.00435 0.00192 -0.00545 139 18 H 1S 0.01320 -0.06039 -0.00249 -0.01989 -0.00278 140 2S 0.03941 -0.06761 -0.00572 -0.03824 0.00228 141 19 O 1S 0.00087 0.00079 -0.00142 0.00426 0.00192 142 2S 0.00027 -0.00745 -0.00210 -0.00988 -0.00330 143 2PX -0.00689 -0.01267 -0.00817 0.01627 -0.00864 144 2PY -0.00067 -0.03842 -0.01577 0.00470 -0.01122 145 2PZ 0.00446 0.04573 0.02055 -0.00924 0.01855 146 3S -0.01429 0.00169 0.02453 -0.01277 -0.01833 147 3PX -0.00372 -0.01067 -0.01123 0.01246 -0.00388 148 3PY -0.00182 -0.02534 -0.00766 0.00281 -0.00921 149 3PZ 0.00526 0.03139 0.01285 -0.00864 0.01390 150 4XX 0.00099 0.00069 -0.00147 0.00013 0.00156 151 4YY 0.00070 -0.00216 -0.00173 0.00044 0.00007 152 4ZZ 0.00115 -0.00044 -0.00103 -0.00032 0.00067 153 4XY -0.00032 0.00004 -0.00020 0.00066 -0.00002 154 4XZ 0.00009 -0.00101 -0.00032 -0.00012 -0.00034 155 4YZ 0.00089 0.00163 -0.00030 -0.00037 0.00151 156 20 O 1S 0.00198 -0.00543 -0.00314 -0.00232 0.00044 157 2S -0.00298 0.01364 0.00674 0.00621 0.00084 158 2PX 0.03015 -0.02272 -0.04386 -0.01548 0.02318 159 2PY -0.00200 -0.01674 -0.00766 -0.00398 -0.01235 160 2PZ -0.02205 0.01046 0.03158 0.00332 -0.02612 161 3S -0.01806 0.01896 0.01955 0.00641 -0.00832 162 3PX 0.03032 -0.01853 -0.03921 -0.01308 0.02231 163 3PY -0.00157 -0.01304 -0.00583 -0.00227 -0.00876 164 3PZ -0.01982 0.01212 0.02958 0.00470 -0.02174 165 4XX 0.00236 -0.00048 -0.00241 -0.00063 0.00160 166 4YY 0.00073 0.00033 -0.00017 0.00018 0.00088 167 4ZZ -0.00096 -0.00012 0.00105 0.00029 -0.00081 168 4XY -0.00123 0.00099 0.00170 0.00061 -0.00083 169 4XZ -0.00035 0.00059 0.00058 0.00016 -0.00001 170 4YZ 0.00002 0.00005 -0.00005 -0.00005 0.00032 171 21 C 1S -0.00048 0.00279 0.00243 -0.00033 -0.00011 172 2S 0.00168 -0.00557 -0.00495 0.00172 0.00178 173 2PX -0.00143 0.01184 0.00676 -0.00378 -0.00028 174 2PY 0.00200 0.00971 0.00404 -0.00215 0.00346 175 2PZ -0.00802 -0.00518 0.00459 0.00088 -0.00843 176 3S 0.00234 -0.00761 -0.00954 0.00352 0.00352 177 3PX -0.00356 0.00088 0.00233 -0.00134 -0.00239 178 3PY -0.00168 -0.00171 0.00068 -0.00043 -0.00243 179 3PZ -0.00961 0.00308 0.01175 0.00035 -0.00791 180 4XX -0.00048 0.00206 0.00194 -0.00033 -0.00015 181 4YY 0.00004 0.00078 0.00019 -0.00022 0.00015 182 4ZZ 0.00031 -0.00281 -0.00202 0.00041 -0.00013 183 4XY 0.00135 -0.00118 -0.00160 -0.00109 0.00084 184 4XZ -0.00047 -0.00047 0.00030 0.00028 -0.00039 185 4YZ -0.00148 -0.00189 0.00040 0.00074 -0.00206 186 22 H 1S -0.00253 0.01090 0.00930 -0.00200 -0.00084 187 2S -0.00554 0.01797 0.01861 -0.00257 -0.00354 188 23 H 1S 0.00086 -0.01206 -0.00795 0.00186 -0.00143 189 2S 0.00874 -0.01738 -0.01862 0.00055 0.00369 116 117 118 119 120 116 4XX 0.00092 117 4YY -0.00023 0.00114 118 4ZZ 0.00022 -0.00019 0.00089 119 4XY -0.00019 0.00000 0.00032 0.00095 120 4XZ -0.00007 -0.00048 0.00026 0.00017 0.00067 121 4YZ 0.00003 -0.00014 0.00011 0.00042 0.00028 122 16 H 1S -0.00192 -0.00406 0.00550 0.00785 0.00827 123 2S 0.00069 -0.00361 0.00646 0.00774 0.00607 124 17 C 1S 0.00249 -0.00695 0.00269 0.00016 0.00058 125 2S -0.00552 0.01218 -0.00612 0.00021 -0.00150 126 2PX 0.00010 0.00108 0.00091 0.01297 0.00061 127 2PY 0.00873 -0.00580 0.00925 -0.00145 0.00312 128 2PZ -0.00017 0.00051 -0.00156 -0.00018 0.00043 129 3S -0.00630 0.01205 -0.00574 -0.00225 -0.00359 130 3PX -0.00086 -0.00009 0.00114 0.00624 0.00029 131 3PY 0.00383 -0.00269 0.00259 -0.00083 0.00186 132 3PZ 0.00015 -0.00089 -0.00106 -0.00341 0.00022 133 4XX 0.00022 -0.00029 0.00036 0.00031 0.00000 134 4YY -0.00029 -0.00016 -0.00028 -0.00013 0.00023 135 4ZZ 0.00036 -0.00028 0.00033 -0.00028 0.00005 136 4XY -0.00031 0.00013 0.00028 0.00043 0.00005 137 4XZ 0.00000 0.00023 0.00005 -0.00005 0.00004 138 4YZ 0.00020 -0.00009 0.00003 0.00050 0.00011 139 18 H 1S 0.00081 0.00185 0.00080 -0.00512 -0.00002 140 2S 0.00160 -0.00152 0.00193 -0.00529 0.00049 141 19 O 1S 0.00007 -0.00006 -0.00013 0.00001 -0.00007 142 2S -0.00017 0.00022 0.00056 0.00003 0.00008 143 2PX 0.00235 -0.00167 -0.00254 -0.00170 -0.00035 144 2PY 0.00047 0.00014 0.00020 -0.00006 -0.00047 145 2PZ -0.00184 0.00100 0.00209 0.00139 0.00009 146 3S -0.00011 0.00019 0.00009 -0.00011 0.00016 147 3PX 0.00200 -0.00128 -0.00180 -0.00141 -0.00017 148 3PY 0.00036 0.00012 0.00005 -0.00014 -0.00034 149 3PZ -0.00202 0.00108 0.00199 0.00138 0.00012 150 4XX 0.00013 -0.00005 -0.00002 -0.00009 0.00000 151 4YY 0.00000 0.00002 0.00003 0.00000 -0.00002 152 4ZZ -0.00012 0.00001 0.00007 0.00009 0.00001 153 4XY 0.00009 -0.00007 -0.00009 -0.00006 0.00000 154 4XZ -0.00002 0.00001 0.00003 0.00001 -0.00002 155 4YZ -0.00002 0.00000 0.00006 0.00002 0.00001 156 20 O 1S 0.00000 -0.00004 0.00000 -0.00015 -0.00004 157 2S 0.00009 0.00004 -0.00011 0.00016 0.00009 158 2PX 0.00031 -0.00041 -0.00058 0.00003 -0.00051 159 2PY 0.00001 0.00024 0.00028 0.00001 -0.00026 160 2PZ -0.00068 0.00034 0.00066 -0.00025 0.00007 161 3S -0.00044 0.00028 0.00054 0.00178 0.00022 162 3PX 0.00021 -0.00031 -0.00046 -0.00025 -0.00043 163 3PY 0.00012 0.00018 0.00004 -0.00020 -0.00024 164 3PZ -0.00053 0.00030 0.00051 -0.00043 0.00015 165 4XX 0.00002 -0.00002 -0.00001 -0.00007 -0.00002 166 4YY 0.00002 -0.00002 -0.00004 -0.00007 0.00000 167 4ZZ 0.00007 -0.00002 -0.00003 -0.00009 0.00001 168 4XY -0.00003 0.00003 0.00003 0.00002 0.00002 169 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 170 4YZ -0.00003 0.00002 0.00000 0.00006 0.00000 171 21 C 1S -0.00014 -0.00001 -0.00005 0.00008 0.00009 172 2S 0.00027 -0.00017 0.00000 -0.00016 -0.00011 173 2PX -0.00038 0.00030 0.00020 0.00013 0.00022 174 2PY -0.00024 -0.00004 -0.00020 -0.00006 0.00024 175 2PZ -0.00017 0.00010 0.00011 0.00029 0.00014 176 3S 0.00052 -0.00031 -0.00026 -0.00027 -0.00021 177 3PX 0.00000 -0.00001 0.00012 0.00013 0.00011 178 3PY 0.00004 0.00003 -0.00003 -0.00009 0.00008 179 3PZ -0.00057 0.00029 0.00067 0.00046 0.00021 180 4XX -0.00011 0.00009 0.00013 0.00005 0.00004 181 4YY 0.00000 -0.00002 0.00000 -0.00001 -0.00002 182 4ZZ 0.00010 -0.00006 -0.00011 -0.00004 -0.00001 183 4XY -0.00006 0.00004 0.00008 0.00006 -0.00002 184 4XZ -0.00001 0.00002 0.00001 0.00002 0.00000 185 4YZ 0.00009 -0.00003 -0.00004 -0.00007 -0.00001 186 22 H 1S -0.00050 0.00037 0.00047 0.00021 0.00017 187 2S -0.00101 0.00070 0.00082 0.00047 0.00027 188 23 H 1S 0.00039 -0.00023 -0.00041 -0.00014 -0.00006 189 2S 0.00096 -0.00051 -0.00114 -0.00053 -0.00017 121 122 123 124 125 121 4YZ 0.00117 122 16 H 1S 0.01088 0.21693 123 2S 0.01063 0.17899 0.17164 124 17 C 1S 0.00018 0.01228 0.01464 2.05271 125 2S 0.00009 -0.02561 -0.02568 -0.06213 0.32496 126 2PX 0.00005 0.01875 0.03388 0.00133 0.00226 127 2PY 0.00023 0.04295 0.08635 -0.00053 -0.00162 128 2PZ 0.01358 0.01318 0.03935 -0.00083 0.00777 129 3S -0.00429 -0.06039 -0.06761 -0.16067 0.24764 130 3PX -0.00435 -0.00249 -0.00573 0.00664 -0.02275 131 3PY 0.00193 0.01989 0.03824 -0.00378 0.01621 132 3PZ 0.00545 -0.00279 0.00224 0.00494 -0.01460 133 4XX -0.00020 0.00081 0.00160 -0.01431 -0.00947 134 4YY 0.00009 0.00186 -0.00151 -0.01700 -0.00308 135 4ZZ -0.00003 0.00079 0.00192 -0.01612 -0.00534 136 4XY 0.00050 0.00512 0.00529 0.00088 -0.00123 137 4XZ -0.00011 -0.00002 0.00048 -0.00455 0.00944 138 4YZ 0.00081 0.00716 0.00783 0.00203 -0.00343 139 18 H 1S -0.00716 -0.02223 -0.02568 -0.06016 0.11224 140 2S -0.00783 -0.02568 -0.03291 -0.01303 0.02496 141 19 O 1S 0.00018 0.00019 0.00148 0.00003 0.00038 142 2S -0.00030 0.00028 -0.00269 0.00010 -0.00105 143 2PX 0.00253 0.00314 0.00740 0.00146 -0.00392 144 2PY 0.00051 -0.00017 -0.00120 -0.00082 -0.00067 145 2PZ -0.00235 -0.00405 -0.00151 -0.00083 0.00297 146 3S -0.00123 -0.00398 -0.00954 -0.00062 -0.00216 147 3PX 0.00239 0.00455 0.00835 0.00134 -0.00261 148 3PY 0.00031 -0.00078 -0.00169 -0.00076 -0.00013 149 3PZ -0.00209 -0.00269 -0.00183 -0.00103 0.00346 150 4XX 0.00014 0.00028 0.00063 0.00009 -0.00010 151 4YY 0.00005 0.00012 0.00018 0.00004 0.00005 152 4ZZ -0.00008 0.00003 -0.00002 0.00015 -0.00011 153 4XY 0.00010 0.00020 0.00051 0.00003 -0.00009 154 4XZ -0.00002 -0.00012 -0.00021 0.00002 -0.00004 155 4YZ -0.00002 0.00002 0.00026 0.00002 -0.00009 156 20 O 1S 0.00002 -0.00010 -0.00077 0.00025 -0.00140 157 2S 0.00007 0.00005 0.00190 -0.00129 0.00318 158 2PX -0.00033 -0.00034 -0.00462 0.00317 -0.01246 159 2PY -0.00006 -0.00008 -0.00423 -0.00082 -0.00223 160 2PZ -0.00020 -0.00141 -0.00298 -0.00061 0.00105 161 3S -0.00067 0.00234 0.00493 0.00114 0.00790 162 3PX -0.00026 -0.00114 -0.00489 0.00189 -0.01051 163 3PY 0.00007 -0.00026 -0.00317 -0.00093 -0.00179 164 3PZ -0.00008 -0.00126 -0.00198 -0.00173 0.00209 165 4XX 0.00004 -0.00010 -0.00028 -0.00008 -0.00055 166 4YY 0.00003 -0.00015 0.00000 -0.00033 -0.00005 167 4ZZ 0.00008 0.00007 0.00022 -0.00035 0.00000 168 4XY 0.00001 0.00012 0.00030 -0.00003 0.00064 169 4XZ 0.00001 0.00005 0.00015 0.00017 0.00006 170 4YZ -0.00005 -0.00001 -0.00001 0.00007 0.00021 171 21 C 1S -0.00010 0.00003 -0.00020 -0.00034 0.00050 172 2S 0.00026 0.00031 0.00145 0.00067 -0.00179 173 2PX -0.00037 -0.00016 -0.00178 -0.00090 0.00227 174 2PY -0.00019 -0.00010 -0.00108 0.00109 -0.00156 175 2PZ -0.00024 0.00118 0.00027 0.00031 0.00003 176 3S 0.00048 0.00015 0.00175 0.00165 -0.00332 177 3PX -0.00014 0.00114 0.00061 0.00030 -0.00055 178 3PY 0.00011 0.00068 0.00008 0.00028 -0.00057 179 3PZ -0.00057 0.00049 0.00034 -0.00027 0.00123 180 4XX -0.00009 -0.00009 -0.00015 -0.00023 0.00067 181 4YY -0.00002 -0.00008 -0.00005 0.00009 -0.00031 182 4ZZ 0.00009 0.00028 0.00025 0.00007 -0.00029 183 4XY -0.00010 -0.00019 -0.00050 0.00002 -0.00031 184 4XZ -0.00001 -0.00003 -0.00001 -0.00003 0.00015 185 4YZ 0.00012 0.00017 0.00019 -0.00011 0.00011 186 22 H 1S -0.00044 -0.00069 -0.00122 -0.00094 0.00273 187 2S -0.00086 -0.00180 -0.00266 -0.00199 0.00547 188 23 H 1S 0.00038 0.00108 0.00093 0.00063 -0.00138 189 2S 0.00089 0.00129 0.00051 0.00066 -0.00226 126 127 128 129 130 126 2PX 0.36896 127 2PY -0.00010 0.41336 128 2PZ 0.03332 0.00266 0.39023 129 3S -0.01951 -0.01123 -0.02946 0.25010 130 3PX 0.18142 -0.01276 -0.07522 -0.00529 0.12001 131 3PY -0.01324 0.13843 0.02579 -0.00773 -0.02133 132 3PZ -0.05968 0.00573 0.16789 -0.01273 -0.06576 133 4XX 0.00801 0.00592 -0.00344 -0.00562 0.00526 134 4YY -0.00427 -0.01307 -0.00039 -0.00312 -0.00157 135 4ZZ -0.00689 0.01026 -0.00258 -0.00245 -0.00264 136 4XY 0.00497 0.00025 0.01075 -0.00261 -0.00016 137 4XZ -0.00068 0.00920 -0.00219 0.00814 -0.00040 138 4YZ 0.00948 -0.00194 0.01031 -0.00706 0.00159 139 18 H 1S -0.13262 0.13070 -0.18754 0.11509 -0.03241 140 2S -0.12148 0.11779 -0.18092 0.05423 -0.01788 141 19 O 1S -0.00238 0.00041 0.00198 -0.00543 -0.00314 142 2S 0.00425 -0.00032 -0.00298 0.01365 0.00674 143 2PX -0.04303 0.00711 0.03014 -0.02271 -0.04386 144 2PY -0.00103 -0.00081 0.00201 0.01673 0.00766 145 2PZ 0.03260 -0.00412 -0.02205 0.01044 0.03158 146 3S 0.01710 -0.00387 -0.01805 0.01896 0.01954 147 3PX -0.03879 0.00825 0.03031 -0.01852 -0.03921 148 3PY -0.00032 -0.00031 0.00157 0.01304 0.00582 149 3PZ 0.03013 -0.00422 -0.01982 0.01211 0.02958 150 4XX -0.00275 0.00069 0.00236 -0.00048 -0.00241 151 4YY -0.00045 0.00012 0.00073 0.00033 -0.00017 152 4ZZ 0.00128 0.00009 -0.00096 -0.00011 0.00105 153 4XY -0.00141 0.00026 0.00123 -0.00098 -0.00170 154 4XZ 0.00042 -0.00002 -0.00035 0.00059 0.00058 155 4YZ 0.00003 0.00013 -0.00002 -0.00005 0.00005 156 20 O 1S -0.00322 -0.00047 0.00087 0.00079 -0.00142 157 2S 0.00264 0.00153 0.00027 -0.00745 -0.00210 158 2PX -0.00852 -0.00185 -0.00690 -0.01265 -0.00816 159 2PY -0.00006 0.00070 0.00067 0.03845 0.01578 160 2PZ 0.00172 -0.00194 0.00447 0.04570 0.02053 161 3S 0.03875 0.00181 -0.01430 0.00170 0.02454 162 3PX -0.01370 -0.00022 -0.00372 -0.01066 -0.01122 163 3PY -0.00431 0.00012 0.00182 0.02536 0.00766 164 3PZ -0.00205 -0.00177 0.00526 0.03136 0.01283 165 4XX -0.00230 0.00019 0.00099 0.00069 -0.00147 166 4YY -0.00142 0.00003 0.00070 -0.00216 -0.00173 167 4ZZ -0.00131 0.00040 0.00115 -0.00044 -0.00103 168 4XY 0.00059 0.00017 0.00032 -0.00004 0.00020 169 4XZ 0.00018 0.00001 0.00009 -0.00101 -0.00032 170 4YZ 0.00132 -0.00016 -0.00089 -0.00163 0.00030 171 21 C 1S 0.00186 0.00057 -0.00048 0.00279 0.00243 172 2S -0.00524 -0.00021 0.00168 -0.00557 -0.00496 173 2PX 0.00497 0.00063 -0.00143 0.01185 0.00676 174 2PY -0.00104 -0.00156 -0.00200 -0.00972 -0.00404 175 2PZ 0.00697 -0.00135 -0.00801 -0.00517 0.00460 176 3S -0.01102 -0.00436 0.00235 -0.00761 -0.00955 177 3PX 0.00236 0.00139 -0.00356 0.00088 0.00233 178 3PY -0.00142 -0.00024 0.00168 0.00171 -0.00068 179 3PZ 0.01152 -0.00191 -0.00960 0.00307 0.01175 180 4XX 0.00161 0.00012 -0.00048 0.00205 0.00194 181 4YY -0.00023 -0.00001 0.00004 0.00078 0.00019 182 4ZZ -0.00126 0.00012 0.00031 -0.00281 -0.00202 183 4XY 0.00120 -0.00028 -0.00135 0.00118 0.00160 184 4XZ 0.00061 -0.00025 -0.00047 -0.00047 0.00030 185 4YZ -0.00132 0.00029 0.00148 0.00189 -0.00040 186 22 H 1S 0.00763 -0.00023 -0.00253 0.01089 0.00930 187 2S 0.01683 -0.00112 -0.00554 0.01796 0.01861 188 23 H 1S -0.00488 0.00007 0.00086 -0.01206 -0.00794 189 2S -0.01326 0.00431 0.00874 -0.01736 -0.01861 131 132 133 134 135 131 3PY 0.06237 132 3PZ 0.01396 0.09326 133 4XX -0.00007 -0.00248 0.00092 134 4YY -0.00297 0.00080 -0.00023 0.00114 135 4ZZ 0.00301 0.00046 0.00022 -0.00019 0.00089 136 4XY -0.00037 0.00330 0.00019 0.00000 -0.00032 137 4XZ 0.00260 -0.00111 -0.00007 -0.00048 0.00026 138 4YZ 0.00073 0.00212 -0.00003 0.00014 -0.00011 139 18 H 1S 0.03910 -0.05973 -0.00192 -0.00408 0.00551 140 2S 0.02556 -0.05145 0.00069 -0.00363 0.00648 141 19 O 1S 0.00232 0.00043 0.00000 -0.00004 0.00000 142 2S -0.00621 0.00085 0.00009 0.00004 -0.00011 143 2PX 0.01549 0.02317 0.00031 -0.00041 -0.00058 144 2PY -0.00396 0.01235 -0.00001 -0.00024 -0.00028 145 2PZ -0.00332 -0.02613 -0.00068 0.00034 0.00066 146 3S -0.00641 -0.00830 -0.00044 0.00028 0.00054 147 3PX 0.01308 0.02230 0.00021 -0.00031 -0.00046 148 3PY -0.00226 0.00876 -0.00012 -0.00018 -0.00004 149 3PZ -0.00470 -0.02175 -0.00053 0.00031 0.00051 150 4XX 0.00063 0.00160 0.00002 -0.00002 -0.00001 151 4YY -0.00018 0.00089 0.00002 -0.00002 -0.00004 152 4ZZ -0.00029 -0.00081 0.00007 -0.00002 -0.00003 153 4XY 0.00061 0.00083 0.00003 -0.00003 -0.00003 154 4XZ -0.00016 -0.00001 0.00001 0.00000 0.00000 155 4YZ -0.00005 -0.00032 0.00003 -0.00002 0.00000 156 20 O 1S -0.00426 0.00192 0.00007 -0.00006 -0.00013 157 2S 0.00988 -0.00330 -0.00017 0.00022 0.00056 158 2PX -0.01628 -0.00863 0.00236 -0.00167 -0.00253 159 2PY 0.00470 0.01123 -0.00047 -0.00014 -0.00020 160 2PZ 0.00926 0.01853 -0.00184 0.00100 0.00209 161 3S 0.01276 -0.01834 -0.00011 0.00019 0.00009 162 3PX -0.01247 -0.00387 0.00200 -0.00128 -0.00180 163 3PY 0.00282 0.00922 -0.00036 -0.00012 -0.00005 164 3PZ 0.00865 0.01389 -0.00202 0.00108 0.00199 165 4XX -0.00013 0.00156 0.00013 -0.00005 -0.00002 166 4YY -0.00044 0.00006 0.00000 0.00002 0.00003 167 4ZZ 0.00032 0.00067 -0.00012 0.00001 0.00007 168 4XY 0.00066 0.00002 -0.00009 0.00007 0.00009 169 4XZ 0.00012 -0.00034 -0.00002 0.00001 0.00003 170 4YZ -0.00037 -0.00151 0.00002 0.00000 -0.00006 171 21 C 1S 0.00033 -0.00011 -0.00014 -0.00001 -0.00005 172 2S -0.00172 0.00179 0.00027 -0.00017 0.00000 173 2PX 0.00378 -0.00028 -0.00038 0.00030 0.00020 174 2PY -0.00215 -0.00346 0.00024 0.00004 0.00020 175 2PZ -0.00088 -0.00842 -0.00017 0.00010 0.00011 176 3S -0.00351 0.00353 0.00052 -0.00031 -0.00026 177 3PX 0.00134 -0.00239 0.00000 -0.00001 0.00012 178 3PY -0.00042 0.00243 -0.00004 -0.00003 0.00003 179 3PZ -0.00035 -0.00791 -0.00058 0.00029 0.00067 180 4XX 0.00033 -0.00015 -0.00011 0.00009 0.00013 181 4YY 0.00022 0.00015 0.00000 -0.00002 0.00000 182 4ZZ -0.00042 -0.00013 0.00010 -0.00006 -0.00011 183 4XY -0.00109 -0.00084 0.00006 -0.00004 -0.00008 184 4XZ -0.00028 -0.00039 -0.00001 0.00002 0.00001 185 4YZ 0.00074 0.00206 -0.00009 0.00003 0.00004 186 22 H 1S 0.00200 -0.00085 -0.00050 0.00037 0.00047 187 2S 0.00257 -0.00354 -0.00101 0.00070 0.00082 188 23 H 1S -0.00186 -0.00143 0.00039 -0.00023 -0.00041 189 2S -0.00056 0.00370 0.00096 -0.00051 -0.00114 136 137 138 139 140 136 4XY 0.00095 137 4XZ -0.00017 0.00067 138 4YZ 0.00042 -0.00028 0.00117 139 18 H 1S -0.00785 0.00828 -0.01087 0.21693 140 2S -0.00773 0.00608 -0.01062 0.17899 0.17164 141 19 O 1S 0.00015 -0.00004 -0.00002 -0.00010 -0.00077 142 2S -0.00016 0.00009 -0.00007 0.00005 0.00190 143 2PX -0.00003 -0.00051 0.00033 -0.00034 -0.00462 144 2PY 0.00001 0.00026 -0.00006 0.00008 0.00423 145 2PZ 0.00025 0.00007 0.00020 -0.00141 -0.00298 146 3S -0.00178 0.00022 0.00067 0.00234 0.00493 147 3PX 0.00025 -0.00043 0.00025 -0.00114 -0.00489 148 3PY -0.00020 0.00024 0.00007 0.00026 0.00316 149 3PZ 0.00043 0.00015 0.00008 -0.00126 -0.00198 150 4XX 0.00007 -0.00002 -0.00004 -0.00010 -0.00028 151 4YY 0.00007 0.00000 -0.00003 -0.00015 0.00000 152 4ZZ 0.00009 0.00001 -0.00008 0.00007 0.00022 153 4XY 0.00002 -0.00002 0.00001 -0.00012 -0.00030 154 4XZ -0.00001 0.00001 -0.00001 0.00005 0.00015 155 4YZ 0.00006 0.00000 -0.00005 0.00001 0.00001 156 20 O 1S -0.00001 -0.00007 -0.00018 0.00019 0.00148 157 2S -0.00003 0.00008 0.00030 0.00028 -0.00269 158 2PX 0.00170 -0.00035 -0.00253 0.00315 0.00741 159 2PY -0.00006 0.00047 0.00051 0.00017 0.00120 160 2PZ -0.00139 0.00009 0.00235 -0.00405 -0.00151 161 3S 0.00011 0.00016 0.00123 -0.00398 -0.00954 162 3PX 0.00141 -0.00017 -0.00239 0.00455 0.00836 163 3PY -0.00014 0.00034 0.00031 0.00079 0.00169 164 3PZ -0.00138 0.00012 0.00209 -0.00269 -0.00184 165 4XX 0.00009 0.00000 -0.00014 0.00028 0.00063 166 4YY 0.00000 -0.00002 -0.00005 0.00012 0.00018 167 4ZZ -0.00009 0.00001 0.00008 0.00003 -0.00002 168 4XY -0.00006 0.00000 0.00010 -0.00020 -0.00051 169 4XZ -0.00001 -0.00002 0.00002 -0.00012 -0.00021 170 4YZ 0.00002 -0.00001 -0.00002 -0.00002 -0.00026 171 21 C 1S -0.00008 0.00009 0.00010 0.00003 -0.00020 172 2S 0.00016 -0.00011 -0.00026 0.00031 0.00145 173 2PX -0.00013 0.00023 0.00037 -0.00016 -0.00178 174 2PY -0.00006 -0.00024 -0.00018 0.00010 0.00108 175 2PZ -0.00029 0.00014 0.00024 0.00118 0.00026 176 3S 0.00027 -0.00021 -0.00048 0.00014 0.00175 177 3PX -0.00013 0.00011 0.00014 0.00114 0.00061 178 3PY -0.00009 -0.00008 0.00011 -0.00068 -0.00008 179 3PZ -0.00046 0.00021 0.00057 0.00049 0.00033 180 4XX -0.00005 0.00004 0.00009 -0.00009 -0.00015 181 4YY 0.00001 -0.00002 0.00002 -0.00008 -0.00005 182 4ZZ 0.00004 -0.00001 -0.00009 0.00028 0.00025 183 4XY 0.00006 0.00002 -0.00010 0.00019 0.00050 184 4XZ -0.00002 0.00000 0.00001 -0.00003 -0.00001 185 4YZ -0.00007 0.00001 0.00012 -0.00017 -0.00019 186 22 H 1S -0.00021 0.00017 0.00044 -0.00069 -0.00122 187 2S -0.00047 0.00027 0.00086 -0.00180 -0.00266 188 23 H 1S 0.00014 -0.00006 -0.00038 0.00108 0.00093 189 2S 0.00053 -0.00017 -0.00089 0.00129 0.00051 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.17799 0.50359 143 2PX -0.01252 0.02852 0.64790 144 2PY 0.03972 -0.07463 -0.02589 0.66559 145 2PZ -0.00479 0.00377 -0.13781 -0.04103 0.71654 146 3S -0.24523 0.59250 0.04947 -0.21997 0.05276 147 3PX -0.00938 0.02094 0.40598 -0.03491 -0.15868 148 3PY 0.02572 -0.04921 -0.03540 0.42232 -0.03771 149 3PZ -0.00453 0.00465 -0.14599 -0.04621 0.46284 150 4XX -0.01520 -0.00285 -0.01349 -0.00530 0.00322 151 4YY -0.01267 -0.00833 0.00249 0.04105 -0.00244 152 4ZZ -0.01397 -0.00547 0.00534 -0.00589 -0.00732 153 4XY -0.00150 0.00344 0.02796 -0.00808 -0.00450 154 4XZ -0.00371 0.00792 -0.00237 0.00090 -0.00743 155 4YZ -0.00140 0.00292 -0.00402 -0.00308 0.02923 156 20 O 1S 0.00092 -0.00175 -0.00451 0.01104 -0.00933 157 2S -0.00175 0.00434 0.00772 -0.02887 0.01776 158 2PX -0.00451 0.00770 0.00552 0.00090 -0.01624 159 2PY -0.01105 0.02888 -0.00095 0.13550 -0.00576 160 2PZ -0.00933 0.01775 -0.01625 0.00571 0.00705 161 3S -0.01294 0.02675 0.03677 -0.05939 0.07075 162 3PX -0.00662 0.01437 0.00624 0.00132 -0.00569 163 3PY -0.00454 0.01242 -0.00194 0.10449 -0.01086 164 3PZ -0.01028 0.02059 -0.00999 0.00172 0.01676 165 4XX 0.00031 -0.00032 -0.00140 -0.00226 -0.00269 166 4YY 0.00035 -0.00120 0.00051 0.00223 0.00072 167 4ZZ -0.00024 0.00068 -0.00158 -0.00197 -0.00342 168 4XY 0.00079 -0.00193 -0.00037 -0.00332 0.00069 169 4XZ 0.00022 -0.00068 -0.00132 -0.00299 -0.00071 170 4YZ 0.00075 -0.00177 0.00020 -0.00195 -0.00060 171 21 C 1S 0.00354 -0.00656 -0.02522 -0.05977 -0.02422 172 2S -0.00182 0.00256 0.05123 0.13131 0.04939 173 2PX 0.01529 -0.03724 -0.05306 -0.13975 -0.05323 174 2PY 0.02798 -0.06680 -0.12285 -0.22007 -0.13956 175 2PZ 0.01501 -0.03598 -0.05819 -0.14522 -0.05259 176 3S 0.02924 -0.07391 0.03113 0.09642 0.02269 177 3PX -0.00403 0.00862 0.00241 -0.05244 -0.04078 178 3PY 0.00234 -0.00202 -0.04748 -0.01940 -0.06256 179 3PZ -0.00333 0.00686 -0.06071 -0.05204 0.03543 180 4XX 0.00248 -0.00540 -0.02408 0.00101 0.00833 181 4YY -0.00616 0.01472 0.01377 -0.00403 0.01598 182 4ZZ 0.00216 -0.00417 0.00781 0.00108 -0.02693 183 4XY -0.00391 0.00924 -0.00691 0.01985 0.01748 184 4XZ -0.00149 0.00368 -0.00134 0.01285 -0.00133 185 4YZ -0.00458 0.01106 0.01703 0.02152 -0.00889 186 22 H 1S 0.01026 -0.02490 -0.06499 -0.01387 0.02891 187 2S 0.00570 -0.01482 -0.11691 -0.03139 0.07567 188 23 H 1S 0.00889 -0.02014 0.02515 -0.01453 -0.07388 189 2S 0.00532 -0.01017 0.08191 -0.02792 -0.15915 146 147 148 149 150 146 3S 0.75617 147 3PX 0.03232 0.26577 148 3PY -0.14004 -0.03229 0.26977 149 3PZ 0.04138 -0.13778 -0.03461 0.30853 150 4XX -0.00421 -0.00786 -0.00286 0.00301 0.00104 151 4YY -0.01835 0.00029 0.02559 -0.00327 -0.00033 152 4ZZ -0.00646 0.00401 -0.00371 -0.00472 0.00002 153 4XY 0.00490 0.01726 -0.00594 -0.00505 -0.00037 154 4XZ 0.00741 -0.00077 0.00087 -0.00425 0.00009 155 4YZ 0.00413 -0.00508 -0.00252 0.01812 0.00023 156 20 O 1S -0.01295 -0.00662 0.00453 -0.01028 0.00031 157 2S 0.02676 0.01437 -0.01240 0.02059 -0.00032 158 2PX 0.03678 0.00623 0.00191 -0.00999 -0.00140 159 2PY 0.05942 -0.00136 0.10449 -0.00175 0.00226 160 2PZ 0.07069 -0.00568 0.01083 0.01676 -0.00269 161 3S 0.08395 0.02852 -0.02903 0.05955 -0.00148 162 3PX 0.02853 0.00658 0.00114 -0.00632 -0.00031 163 3PY 0.02905 -0.00116 0.07829 -0.00619 0.00118 164 3PZ 0.05951 -0.00632 0.00617 0.02065 -0.00183 165 4XX -0.00148 -0.00031 -0.00118 -0.00184 0.00050 166 4YY -0.00514 -0.00009 0.00014 -0.00021 -0.00026 167 4ZZ 0.00135 -0.00074 -0.00094 -0.00230 -0.00004 168 4XY -0.00244 0.00008 -0.00244 0.00041 -0.00010 169 4XZ -0.00058 -0.00070 -0.00179 -0.00023 0.00005 170 4YZ -0.00257 -0.00036 -0.00155 -0.00015 0.00000 171 21 C 1S 0.02100 -0.00729 -0.03520 -0.00646 0.00031 172 2S -0.05475 0.01638 0.07588 0.01411 -0.00092 173 2PX -0.02476 -0.03744 -0.08010 -0.01329 0.00985 174 2PY -0.03596 -0.04928 -0.13396 -0.06659 0.00249 175 2PZ -0.02663 -0.01731 -0.08591 -0.03963 0.00036 176 3S -0.13767 0.00866 0.05610 -0.00201 0.00126 177 3PX 0.01707 0.00190 -0.03030 -0.02002 0.00281 178 3PY 0.00630 -0.02068 -0.00873 -0.03359 0.00040 179 3PZ 0.01928 -0.03707 -0.03010 0.02611 0.00025 180 4XX -0.00775 -0.01643 0.00129 0.00818 0.00094 181 4YY 0.02323 0.00749 -0.00299 0.00990 -0.00058 182 4ZZ -0.00867 0.00797 0.00068 -0.01913 -0.00039 183 4XY 0.00750 -0.00702 0.01253 0.01067 0.00007 184 4XZ 0.00155 -0.00098 0.00776 -0.00087 -0.00035 185 4YZ 0.00926 0.01035 0.01360 -0.00787 -0.00048 186 22 H 1S -0.04017 -0.05426 -0.00601 0.03094 0.00638 187 2S -0.01086 -0.08762 -0.01562 0.06849 0.00588 188 23 H 1S -0.04560 0.02839 -0.00975 -0.06367 -0.00188 189 2S -0.02894 0.07369 -0.01833 -0.12026 -0.00272 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00023 0.00079 153 4XY -0.00030 0.00034 0.00161 154 4XZ -0.00005 0.00011 -0.00008 0.00045 155 4YZ -0.00015 -0.00019 0.00006 -0.00028 0.00151 156 20 O 1S 0.00035 -0.00024 -0.00079 0.00022 -0.00075 157 2S -0.00120 0.00068 0.00193 -0.00068 0.00177 158 2PX 0.00051 -0.00158 0.00037 -0.00132 -0.00020 159 2PY -0.00223 0.00197 -0.00332 0.00299 -0.00194 160 2PZ 0.00073 -0.00341 -0.00069 -0.00072 0.00060 161 3S -0.00513 0.00135 0.00244 -0.00058 0.00258 162 3PX -0.00009 -0.00074 -0.00008 -0.00070 0.00036 163 3PY -0.00014 0.00094 -0.00244 0.00179 -0.00155 164 3PZ -0.00021 -0.00229 -0.00041 -0.00023 0.00015 165 4XX -0.00026 -0.00004 0.00010 0.00005 0.00000 166 4YY 0.00085 -0.00029 0.00011 -0.00015 0.00014 167 4ZZ -0.00029 0.00025 -0.00002 0.00008 -0.00004 168 4XY -0.00011 0.00002 -0.00029 -0.00001 -0.00012 169 4XZ -0.00015 0.00008 0.00001 0.00004 -0.00002 170 4YZ -0.00014 0.00004 -0.00012 0.00002 -0.00034 171 21 C 1S -0.00712 0.00033 -0.00305 -0.00130 -0.00368 172 2S 0.01322 -0.00064 0.00577 0.00169 0.00687 173 2PX -0.01103 -0.00019 0.00350 0.00298 -0.00514 174 2PY -0.01051 0.00109 -0.00262 -0.00092 -0.00522 175 2PZ -0.01121 0.00932 -0.00410 0.00265 0.00220 176 3S 0.00987 0.00118 0.00446 0.00061 0.00523 177 3PX -0.00395 -0.00003 0.00214 0.00170 -0.00267 178 3PY -0.00112 -0.00049 -0.00188 0.00024 -0.00254 179 3PZ -0.00408 0.00221 -0.00299 0.00123 0.00263 180 4XX -0.00003 -0.00048 -0.00079 0.00011 0.00001 181 4YY -0.00031 -0.00042 0.00053 -0.00031 0.00060 182 4ZZ 0.00013 0.00081 0.00004 0.00027 -0.00083 183 4XY 0.00082 -0.00036 -0.00053 0.00012 0.00065 184 4XZ 0.00098 -0.00037 -0.00029 -0.00004 -0.00020 185 4YZ 0.00102 -0.00007 0.00044 0.00032 -0.00038 186 22 H 1S -0.00046 -0.00214 0.00192 0.00194 0.00018 187 2S -0.00281 -0.00286 -0.00179 0.00098 0.00080 188 23 H 1S 0.00010 0.00617 0.00032 0.00215 0.00169 189 2S -0.00145 0.00636 0.00176 0.00178 -0.00307 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.17799 0.50359 158 2PX -0.01250 0.02849 0.64790 159 2PY -0.03973 0.07464 0.02585 0.66563 160 2PZ -0.00478 0.00375 -0.13784 0.04100 0.71650 161 3S -0.24522 0.59249 0.04938 0.22001 0.05271 162 3PX -0.00937 0.02092 0.40598 0.03486 -0.15872 163 3PY -0.02573 0.04922 0.03536 0.42236 0.03767 164 3PZ -0.00453 0.00463 -0.14602 0.04617 0.46280 165 4XX -0.01520 -0.00285 -0.01348 0.00530 0.00322 166 4YY -0.01267 -0.00834 0.00249 -0.04105 -0.00245 167 4ZZ -0.01397 -0.00547 0.00533 0.00589 -0.00731 168 4XY 0.00150 -0.00343 -0.02796 -0.00807 0.00450 169 4XZ -0.00372 0.00792 -0.00236 -0.00090 -0.00742 170 4YZ 0.00139 -0.00292 0.00402 -0.00307 -0.02923 171 21 C 1S 0.00354 -0.00656 -0.02524 0.05975 -0.02424 172 2S -0.00182 0.00256 0.05127 -0.13128 0.04943 173 2PX 0.01530 -0.03726 -0.05314 0.13978 -0.05332 174 2PY -0.02798 0.06678 0.12288 -0.21989 0.13959 175 2PZ 0.01502 -0.03600 -0.05828 0.14525 -0.05268 176 3S 0.02924 -0.07391 0.03116 -0.09640 0.02272 177 3PX -0.00403 0.00862 0.00239 0.05243 -0.04083 178 3PY -0.00234 0.00203 0.04747 -0.01933 0.06257 179 3PZ -0.00333 0.00686 -0.06074 0.05204 0.03538 180 4XX 0.00248 -0.00540 -0.02408 -0.00103 0.00834 181 4YY -0.00615 0.01471 0.01377 0.00406 0.01598 182 4ZZ 0.00216 -0.00417 0.00782 -0.00110 -0.02693 183 4XY 0.00391 -0.00924 0.00689 0.01984 -0.01749 184 4XZ -0.00149 0.00368 -0.00134 -0.01287 -0.00132 185 4YZ 0.00458 -0.01106 -0.01704 0.02151 0.00887 186 22 H 1S 0.01026 -0.02490 -0.06500 0.01386 0.02890 187 2S 0.00569 -0.01482 -0.11693 0.03138 0.07567 188 23 H 1S 0.00889 -0.02014 0.02515 0.01451 -0.07389 189 2S 0.00532 -0.01017 0.08190 0.02790 -0.15915 161 162 163 164 165 161 3S 0.75617 162 3PX 0.03226 0.26577 163 3PY 0.14007 0.03225 0.26982 164 3PZ 0.04135 -0.13781 0.03457 0.30849 165 4XX -0.00421 -0.00785 0.00286 0.00301 0.00104 166 4YY -0.01836 0.00029 -0.02560 -0.00326 -0.00033 167 4ZZ -0.00646 0.00401 0.00371 -0.00472 0.00002 168 4XY -0.00490 -0.01726 -0.00593 0.00506 0.00037 169 4XZ 0.00741 -0.00077 -0.00087 -0.00424 0.00009 170 4YZ -0.00413 0.00508 -0.00252 -0.01812 -0.00023 171 21 C 1S 0.02100 -0.00730 0.03520 -0.00647 0.00031 172 2S -0.05475 0.01640 -0.07587 0.01413 -0.00092 173 2PX -0.02477 -0.03748 0.08013 -0.01333 0.00985 174 2PY 0.03595 0.04931 -0.13387 0.06661 -0.00249 175 2PZ -0.02665 -0.01735 0.08593 -0.03967 0.00035 176 3S -0.13767 0.00868 -0.05609 -0.00199 0.00126 177 3PX 0.01707 0.00190 0.03030 -0.02005 0.00281 178 3PY -0.00629 0.02067 -0.00870 0.03359 -0.00039 179 3PZ 0.01928 -0.03709 0.03010 0.02609 0.00025 180 4XX -0.00775 -0.01644 -0.00130 0.00819 0.00094 181 4YY 0.02322 0.00749 0.00301 0.00990 -0.00058 182 4ZZ -0.00867 0.00798 -0.00069 -0.01914 -0.00039 183 4XY -0.00751 0.00700 0.01253 -0.01068 -0.00007 184 4XZ 0.00155 -0.00098 -0.00777 -0.00087 -0.00035 185 4YZ -0.00927 -0.01035 0.01360 0.00786 0.00048 186 22 H 1S -0.04016 -0.05426 0.00600 0.03094 0.00638 187 2S -0.01084 -0.08764 0.01561 0.06849 0.00588 188 23 H 1S -0.04561 0.02840 0.00974 -0.06367 -0.00188 189 2S -0.02896 0.07369 0.01832 -0.12025 -0.00272 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00023 0.00079 168 4XY 0.00030 -0.00034 0.00161 169 4XZ -0.00005 0.00011 0.00008 0.00045 170 4YZ 0.00015 0.00019 0.00006 0.00028 0.00151 171 21 C 1S -0.00712 0.00033 0.00305 -0.00130 0.00368 172 2S 0.01321 -0.00064 -0.00578 0.00169 -0.00688 173 2PX -0.01103 -0.00019 -0.00349 0.00298 0.00514 174 2PY 0.01050 -0.00109 -0.00263 0.00092 -0.00522 175 2PZ -0.01121 0.00932 0.00410 0.00265 -0.00219 176 3S 0.00986 0.00118 -0.00446 0.00062 -0.00523 177 3PX -0.00395 -0.00003 -0.00213 0.00170 0.00268 178 3PY 0.00111 0.00049 -0.00188 -0.00024 -0.00254 179 3PZ -0.00408 0.00221 0.00299 0.00123 -0.00263 180 4XX -0.00003 -0.00048 0.00079 0.00011 -0.00001 181 4YY -0.00031 -0.00042 -0.00053 -0.00031 -0.00060 182 4ZZ 0.00013 0.00081 -0.00004 0.00027 0.00083 183 4XY -0.00082 0.00036 -0.00053 -0.00012 0.00065 184 4XZ 0.00098 -0.00037 0.00029 -0.00004 0.00020 185 4YZ -0.00102 0.00007 0.00044 -0.00032 -0.00038 186 22 H 1S -0.00047 -0.00214 -0.00191 0.00194 -0.00018 187 2S -0.00281 -0.00286 0.00179 0.00098 -0.00080 188 23 H 1S 0.00010 0.00617 -0.00032 0.00215 -0.00169 189 2S -0.00145 0.00636 -0.00176 0.00178 0.00307 171 172 173 174 175 171 21 C 1S 2.04979 172 2S -0.06512 0.34291 173 2PX -0.01454 0.02587 0.42805 174 2PY 0.00000 0.00001 0.00001 0.29270 175 2PZ -0.01514 0.02464 -0.04321 0.00001 0.42488 176 3S -0.14987 0.26010 0.04456 0.00001 0.05595 177 3PX -0.00856 0.01867 0.15540 0.00001 -0.01404 178 3PY 0.00000 0.00001 0.00001 0.07096 0.00001 179 3PZ -0.01236 0.02305 -0.00828 0.00001 0.14519 180 4XX -0.01782 0.00026 0.02407 0.00001 -0.00911 181 4YY -0.01312 -0.01025 -0.01562 -0.00002 -0.01616 182 4ZZ -0.01764 -0.00043 -0.01021 0.00001 0.02326 183 4XY 0.00000 0.00000 0.00001 -0.02088 0.00000 184 4XZ 0.00060 -0.00098 -0.01140 0.00000 -0.01234 185 4YZ 0.00000 0.00000 0.00000 -0.02050 0.00001 186 22 H 1S -0.05970 0.12411 0.27099 0.00003 -0.06516 187 2S -0.01231 0.03559 0.21706 0.00002 -0.07286 188 23 H 1S -0.05992 0.12294 -0.07218 0.00003 0.26773 189 2S -0.01152 0.03386 -0.08280 0.00002 0.21789 176 177 178 179 180 176 3S 0.23348 177 3PX 0.01604 0.06206 178 3PY 0.00001 0.00000 0.02606 179 3PZ 0.02154 -0.00376 0.00000 0.06494 180 4XX 0.00239 0.00681 0.00000 0.00048 0.00335 181 4YY -0.01289 -0.00513 0.00000 -0.00463 -0.00124 182 4ZZ 0.00319 -0.00204 0.00000 0.00357 -0.00166 183 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 184 4XZ -0.00369 -0.00377 0.00000 -0.00400 -0.00011 185 4YZ 0.00000 0.00000 -0.00288 0.00000 0.00000 186 22 H 1S 0.10660 0.09600 0.00001 -0.00314 0.02033 187 2S 0.03009 0.06961 0.00001 0.00211 0.02111 188 23 H 1S 0.11640 -0.01756 0.00001 0.08283 -0.01122 189 2S 0.04307 -0.01694 0.00001 0.04489 -0.01622 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00138 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00051 -0.00014 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00102 0.00000 0.00275 186 22 H 1S -0.01191 -0.01176 0.00000 -0.00523 0.00000 187 2S -0.00689 -0.01531 0.00000 -0.00337 0.00000 188 23 H 1S -0.01263 0.02042 0.00000 -0.00575 0.00001 189 2S -0.00903 0.02417 0.00000 -0.00384 0.00001 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.17399 0.16572 188 23 H 1S -0.04299 -0.08219 0.22401 189 2S -0.08902 -0.12033 0.18439 0.19879 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05092 2 2S -0.01170 0.30682 3 2PX 0.00000 0.00000 0.41187 4 2PY 0.00000 0.00000 0.00000 0.38125 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38895 6 3S -0.03425 0.22724 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09887 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10248 10 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 11 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 12 4ZZ -0.00129 -0.00249 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 -0.00020 -0.00009 -0.00019 -0.00117 17 2S -0.00019 0.00510 0.00176 0.00371 0.02398 18 2PX -0.00012 0.00225 0.00002 0.00070 0.00790 19 2PY -0.00024 0.00423 0.00094 -0.00061 0.01388 20 2PZ -0.00095 0.01885 0.00648 0.01256 0.04487 21 3S -0.00008 0.00439 0.00232 0.00317 0.02222 22 3PX -0.00013 0.00144 0.00002 0.00032 0.00379 23 3PY -0.00030 0.00327 0.00013 -0.00170 0.00267 24 3PZ -0.00056 0.01094 0.00151 0.00723 0.01201 25 4XX 0.00000 -0.00025 0.00003 -0.00003 -0.00056 26 4YY 0.00001 -0.00028 -0.00004 -0.00005 -0.00047 27 4ZZ -0.00008 0.00173 0.00057 0.00112 -0.00015 28 4XY 0.00000 0.00008 0.00002 0.00000 0.00023 29 4XZ -0.00002 0.00027 0.00055 0.00016 0.00037 30 4YZ -0.00004 0.00071 0.00018 0.00007 0.00127 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00011 -0.00004 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00008 -0.00001 -0.00027 -0.00004 35 2PZ 0.00000 -0.00005 0.00000 -0.00017 -0.00006 36 3S 0.00002 -0.00040 -0.00011 -0.00123 0.00017 37 3PX 0.00001 -0.00009 -0.00005 -0.00020 -0.00019 38 3PY 0.00005 -0.00095 0.00000 -0.00108 0.00178 39 3PZ 0.00001 -0.00046 0.00005 -0.00158 -0.00044 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 42 4ZZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00005 0.00000 46 4 C 1S 0.00000 -0.00013 0.00000 -0.00105 0.00000 47 2S -0.00013 0.00349 0.00000 0.02291 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY -0.00105 0.02291 0.00000 0.07729 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00042 51 3S 0.00028 0.00260 0.00000 0.02763 0.00000 52 3PX 0.00000 0.00000 -0.00093 0.00000 0.00000 53 3PY -0.00147 0.02051 0.00000 0.03407 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00123 55 4XX 0.00000 -0.00023 0.00000 -0.00056 0.00000 56 4YY -0.00011 0.00250 0.00000 0.00251 0.00000 57 4ZZ 0.00000 -0.00022 0.00000 -0.00064 0.00000 58 4XY 0.00000 0.00000 0.00114 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 61 5 H 1S -0.00170 0.02784 0.07931 0.01256 0.00673 62 2S -0.00043 0.00951 0.05032 0.00745 0.00404 63 6 H 1S -0.00166 0.02734 0.04269 0.00966 0.04453 64 2S -0.00064 0.00994 0.02852 0.00581 0.02891 65 7 H 1S 0.00000 -0.00011 -0.00012 -0.00032 0.00000 66 2S 0.00009 -0.00166 -0.00196 -0.00463 -0.00003 67 8 H 1S 0.00000 -0.00013 -0.00008 -0.00033 -0.00008 68 2S 0.00013 -0.00208 -0.00121 -0.00487 -0.00081 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 71 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 74 3S 0.00001 -0.00003 -0.00003 -0.00001 0.00044 75 3PX 0.00002 -0.00065 -0.00038 0.00000 -0.00139 76 3PY 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 77 3PZ 0.00004 -0.00040 -0.00034 0.00000 -0.00007 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00002 0.00001 0.00000 0.00004 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 -0.00017 0.00000 -0.00002 -0.00038 92 3PX 0.00001 -0.00011 0.00007 -0.00012 -0.00016 93 3PY 0.00000 -0.00002 -0.00009 0.00002 -0.00014 94 3PZ 0.00001 -0.00033 0.00003 -0.00001 -0.00046 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00000 0.00029 0.00004 105 14 H 1S 0.00000 -0.00013 -0.00001 -0.00028 -0.00025 106 2S 0.00016 -0.00247 -0.00020 -0.00446 -0.00432 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 2PX 0.00000 0.00000 0.00000 -0.00002 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 111 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00002 112 3S 0.00001 -0.00036 -0.00014 -0.00023 -0.00137 113 3PX 0.00000 0.00006 0.00004 -0.00038 -0.00006 114 3PY 0.00001 -0.00018 -0.00033 0.00008 -0.00076 115 3PZ 0.00001 -0.00042 -0.00003 0.00010 -0.00117 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00004 -0.00007 0.00000 -0.00017 126 2PX 0.00000 -0.00005 0.00000 0.00000 -0.00033 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00015 -0.00022 0.00000 -0.00022 129 3S 0.00002 -0.00042 -0.00082 -0.00002 -0.00011 130 3PX 0.00001 0.00002 0.00015 -0.00002 -0.00079 131 3PY 0.00000 -0.00003 -0.00008 0.00019 -0.00014 132 3PZ 0.00012 -0.00177 -0.00219 0.00001 0.00070 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00006 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00009 0.00001 0.00033 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00001 -0.00010 0.00000 -0.00004 162 3PX 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 164 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00006 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00014 0.00002 0.00001 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 -0.00001 -0.00013 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 6 7 8 9 10 6 3S 0.30209 7 3PX 0.00000 0.08585 8 3PY 0.00000 0.00000 0.08589 9 3PZ 0.00000 0.00000 0.00000 0.09073 10 4XX -0.00022 0.00000 0.00000 0.00000 0.00113 11 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 12 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 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 0.00013 -0.00008 -0.00024 -0.00127 0.00000 17 2S 0.00692 0.00179 0.00225 0.01981 -0.00030 18 2PX 0.00564 0.00000 0.00058 0.00425 0.00003 19 2PY 0.00981 0.00068 0.00035 0.00821 -0.00007 20 2PZ 0.01745 0.00365 0.00759 0.01551 -0.00038 21 3S 0.00013 0.00180 0.00224 0.01208 -0.00096 22 3PX 0.00757 -0.00074 0.00009 0.00263 -0.00026 23 3PY 0.00649 -0.00003 -0.00189 0.00065 0.00001 24 3PZ -0.00032 0.00122 0.00561 0.00191 0.00003 25 4XX -0.00076 -0.00020 -0.00013 -0.00046 0.00002 26 4YY -0.00148 -0.00007 -0.00035 -0.00095 -0.00001 27 4ZZ 0.00324 0.00038 0.00081 0.00011 0.00000 28 4XY 0.00007 0.00002 0.00000 0.00007 0.00000 29 4XZ 0.00015 0.00045 0.00003 0.00003 0.00000 30 4YZ 0.00037 0.00004 0.00015 0.00018 -0.00003 31 3 C 1S 0.00000 0.00000 0.00009 0.00000 0.00000 32 2S -0.00058 -0.00008 -0.00203 -0.00047 0.00000 33 2PX -0.00039 0.00020 -0.00020 -0.00018 0.00000 34 2PY -0.00336 -0.00018 -0.00450 -0.00023 0.00000 35 2PZ 0.00006 0.00002 -0.00131 -0.00028 0.00000 36 3S -0.00142 -0.00033 -0.00425 0.00049 0.00001 37 3PX -0.00184 0.00051 -0.00083 -0.00062 0.00001 38 3PY -0.00547 -0.00015 -0.00385 0.00275 -0.00005 39 3PZ 0.00200 0.00022 -0.00215 -0.00015 0.00000 40 4XX -0.00002 0.00000 -0.00003 -0.00003 0.00000 41 4YY 0.00026 0.00001 0.00058 0.00000 0.00000 42 4ZZ -0.00011 0.00000 -0.00029 0.00001 0.00000 43 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 45 4YZ 0.00006 0.00000 0.00017 0.00001 0.00000 46 4 C 1S 0.00028 0.00000 -0.00147 0.00000 0.00000 47 2S 0.00260 0.00000 0.02052 0.00000 -0.00023 48 2PX 0.00000 -0.00093 0.00000 0.00000 0.00000 49 2PY 0.02762 0.00000 0.03407 0.00000 -0.00056 50 2PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 51 3S -0.01567 0.00000 0.01958 0.00000 -0.00079 52 3PX 0.00000 -0.00257 0.00000 0.00000 0.00000 53 3PY 0.01958 0.00000 0.01442 0.00000 -0.00111 54 3PZ 0.00000 0.00000 0.00000 -0.00415 0.00000 55 4XX -0.00079 0.00000 -0.00111 0.00000 0.00000 56 4YY 0.00369 0.00000 0.00189 0.00000 -0.00001 57 4ZZ -0.00124 0.00000 -0.00167 0.00000 0.00000 58 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00072 0.00000 61 5 H 1S 0.03034 0.05113 0.00788 0.00549 0.00437 62 2S -0.00477 0.04889 0.00647 0.00408 0.00431 63 6 H 1S 0.03402 0.02648 0.00710 0.02915 0.00062 64 2S 0.01332 0.02784 0.00656 0.02842 0.00050 65 7 H 1S -0.00122 -0.00112 -0.00278 -0.00020 0.00000 66 2S -0.00090 -0.00408 -0.00869 -0.00031 -0.00005 67 8 H 1S -0.00222 -0.00055 -0.00202 -0.00076 0.00000 68 2S -0.00793 -0.00243 -0.00760 -0.00160 0.00013 69 9 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 70 2S -0.00015 -0.00016 0.00000 -0.00035 0.00000 71 2PX -0.00017 -0.00018 0.00001 -0.00008 0.00000 72 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 73 2PZ -0.00002 0.00018 0.00002 -0.00037 0.00000 74 3S 0.00071 -0.00008 0.00000 0.00096 0.00000 75 3PX -0.00064 -0.00045 0.00004 -0.00201 -0.00002 76 3PY -0.00007 -0.00004 -0.00002 -0.00009 0.00000 77 3PZ 0.00099 -0.00007 0.00005 0.00026 -0.00006 78 4XX 0.00004 0.00004 0.00000 -0.00011 0.00000 79 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 80 4ZZ 0.00001 -0.00003 0.00000 0.00015 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00002 0.00000 0.00000 0.00002 0.00000 83 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S -0.00001 -0.00002 0.00000 0.00002 0.00000 85 2S -0.00002 -0.00010 0.00003 0.00049 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00007 0.00001 0.00001 -0.00004 0.00000 88 2PX -0.00023 0.00009 -0.00007 -0.00029 0.00000 89 2PY -0.00005 -0.00002 0.00001 0.00000 0.00000 90 2PZ -0.00031 0.00010 -0.00016 -0.00029 0.00000 91 3S -0.00190 0.00017 -0.00011 -0.00170 0.00001 92 3PX -0.00155 0.00026 -0.00060 -0.00095 0.00001 93 3PY -0.00028 -0.00044 0.00001 -0.00014 0.00000 94 3PZ -0.00263 0.00062 -0.00038 -0.00168 0.00002 95 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 97 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00014 -0.00002 0.00008 0.00006 0.00000 103 13 H 1S 0.00007 0.00000 0.00023 0.00000 0.00000 104 2S 0.00130 0.00003 0.00301 0.00018 0.00000 105 14 H 1S -0.00400 -0.00014 -0.00097 -0.00282 0.00000 106 2S -0.01622 -0.00051 -0.00527 -0.00973 -0.00003 107 15 C 1S 0.00002 0.00000 0.00001 0.00002 0.00000 108 2S -0.00039 -0.00005 -0.00022 -0.00032 0.00000 109 2PX -0.00025 0.00000 -0.00053 0.00017 0.00000 110 2PY -0.00036 -0.00003 0.00010 -0.00075 0.00000 111 2PZ -0.00016 -0.00005 0.00006 -0.00015 0.00000 112 3S -0.00468 -0.00064 -0.00149 -0.00522 0.00004 113 3PX -0.00148 0.00000 -0.00158 -0.00027 0.00001 114 3PY -0.00260 -0.00082 0.00001 -0.00249 0.00003 115 3PZ -0.00055 0.00000 0.00079 -0.00211 0.00004 116 4XX -0.00002 -0.00001 -0.00003 0.00001 0.00000 117 4YY 0.00003 0.00000 0.00004 -0.00002 0.00000 118 4ZZ 0.00003 0.00001 -0.00002 0.00003 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00003 0.00000 120 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 121 4YZ -0.00004 -0.00001 0.00001 -0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 -0.00005 -0.00001 -0.00008 0.00000 124 17 C 1S 0.00004 0.00004 0.00000 0.00012 0.00000 125 2S -0.00076 -0.00064 0.00004 -0.00216 0.00000 126 2PX 0.00005 0.00002 0.00002 -0.00313 0.00000 127 2PY 0.00002 -0.00002 0.00013 0.00004 0.00000 128 2PZ -0.00378 -0.00115 0.00009 -0.00217 0.00002 129 3S 0.00248 -0.00096 0.00010 0.00150 0.00006 130 3PX 0.00384 0.00004 -0.00003 -0.00198 -0.00008 131 3PY -0.00019 -0.00014 0.00105 -0.00016 0.00001 132 3PZ -0.00950 -0.00300 0.00014 0.00127 0.00026 133 4XX 0.00010 0.00000 0.00000 0.00004 0.00000 134 4YY -0.00012 -0.00003 0.00000 -0.00015 0.00000 135 4ZZ 0.00019 0.00015 -0.00001 0.00050 0.00000 136 4XY 0.00000 0.00000 -0.00003 -0.00001 0.00000 137 4XZ 0.00008 0.00001 0.00000 0.00018 0.00000 138 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 139 18 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 140 2S 0.00142 0.00048 0.00015 0.00283 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 145 2PZ 0.00001 0.00002 -0.00001 0.00000 0.00000 146 3S 0.00006 -0.00005 -0.00001 0.00012 0.00000 147 3PX 0.00035 -0.00009 -0.00017 0.00008 0.00000 148 3PY -0.00004 -0.00024 -0.00002 0.00010 0.00000 149 3PZ 0.00015 0.00012 -0.00007 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00009 -0.00007 -0.00001 0.00001 0.00000 158 2PX -0.00006 -0.00019 -0.00004 0.00028 0.00000 159 2PY 0.00002 0.00004 -0.00002 -0.00002 0.00000 160 2PZ -0.00006 -0.00031 -0.00004 0.00019 0.00000 161 3S -0.00078 -0.00100 -0.00007 -0.00014 0.00000 162 3PX -0.00049 -0.00116 -0.00026 0.00167 0.00001 163 3PY 0.00015 0.00019 -0.00015 -0.00013 0.00000 164 3PZ -0.00046 -0.00169 -0.00024 0.00089 0.00000 165 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 166 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 -0.00004 0.00000 0.00000 0.00000 173 2PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00003 -0.00006 0.00001 0.00000 0.00000 176 3S -0.00008 -0.00026 0.00001 -0.00001 0.00000 177 3PX 0.00016 0.00044 0.00013 0.00005 0.00000 178 3PY 0.00001 -0.00001 -0.00001 0.00002 0.00000 179 3PZ -0.00013 -0.00058 0.00006 -0.00007 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 0.00001 0.00002 0.00000 188 23 H 1S -0.00008 -0.00006 0.00000 0.00000 0.00000 189 2S -0.00056 0.00109 -0.00010 0.00006 0.00001 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00011 0.00105 13 4XY 0.00000 0.00000 0.00096 14 4XZ 0.00000 0.00000 0.00000 0.00130 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 16 2 C 1S 0.00000 -0.00007 0.00000 -0.00002 -0.00005 17 2S -0.00018 0.00166 0.00007 0.00039 0.00082 18 2PX -0.00003 0.00057 0.00004 0.00047 0.00023 19 2PY -0.00006 0.00108 0.00000 0.00020 0.00005 20 2PZ -0.00029 0.00023 0.00021 0.00058 0.00129 21 3S -0.00038 0.00238 0.00004 0.00013 0.00035 22 3PX -0.00014 0.00065 0.00005 0.00054 0.00005 23 3PY -0.00034 0.00048 0.00001 0.00001 0.00023 24 3PZ -0.00005 -0.00049 0.00003 0.00015 0.00018 25 4XX 0.00000 -0.00005 0.00000 0.00000 -0.00002 26 4YY 0.00002 -0.00006 0.00000 -0.00001 0.00000 27 4ZZ -0.00008 0.00007 0.00001 -0.00007 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 29 4XZ -0.00001 -0.00001 0.00002 -0.00005 0.00000 30 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00001 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 -0.00001 0.00000 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.00002 -0.00002 0.00001 0.00000 0.00005 37 3PX 0.00003 -0.00004 0.00002 -0.00002 0.00002 38 3PY 0.00004 0.00006 0.00000 0.00000 0.00002 39 3PZ -0.00010 0.00006 0.00001 -0.00001 0.00007 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 47 2S 0.00250 -0.00022 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00114 0.00000 0.00000 49 2PY 0.00251 -0.00064 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00104 51 3S 0.00369 -0.00124 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 53 3PY 0.00189 -0.00167 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00016 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 61 5 H 1S -0.00078 -0.00093 0.00195 0.00104 0.00021 62 2S -0.00101 -0.00230 0.00042 0.00029 0.00003 63 6 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 64 2S -0.00155 0.00172 0.00021 0.00078 0.00021 65 7 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 66 2S -0.00016 0.00020 0.00028 -0.00001 0.00002 67 8 H 1S 0.00003 0.00000 0.00003 0.00000 0.00003 68 2S -0.00003 0.00003 0.00017 -0.00003 0.00015 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 74 3S -0.00002 0.00004 0.00000 0.00002 0.00000 75 3PX -0.00004 0.00017 0.00000 0.00009 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 77 3PZ -0.00006 0.00016 0.00000 0.00014 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00001 0.00001 92 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 94 3PZ -0.00001 0.00000 0.00000 0.00001 0.00001 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00004 106 2S 0.00065 -0.00038 0.00001 -0.00001 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00005 -0.00001 0.00000 0.00001 113 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 114 3PY 0.00003 -0.00009 0.00001 0.00001 0.00001 115 3PZ -0.00005 0.00001 -0.00001 -0.00002 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00001 0.00000 126 2PX 0.00000 0.00004 0.00000 -0.00001 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00001 0.00000 0.00008 0.00000 129 3S -0.00007 0.00005 0.00000 0.00006 0.00000 130 3PX -0.00007 0.00033 0.00000 -0.00006 0.00000 131 3PY 0.00000 -0.00001 -0.00002 0.00001 -0.00005 132 3PZ -0.00002 -0.00022 0.00000 0.00029 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 16 17 18 19 20 16 2 C 1S 2.05499 17 2S -0.01344 0.32633 18 2PX 0.00000 0.00000 0.35438 19 2PY 0.00000 0.00000 0.00000 0.41151 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38401 21 3S -0.03645 0.23612 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07408 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09696 25 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 26 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00518 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00007 -0.00089 0.00000 -0.00117 0.00000 37 3PX 0.00000 0.00000 -0.00148 0.00000 0.00000 38 3PY 0.00011 -0.00067 0.00000 0.00120 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00008 -0.00005 48 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 49 2PY 0.00000 -0.00011 0.00000 -0.00027 -0.00017 50 2PZ 0.00000 -0.00004 0.00000 -0.00004 -0.00006 51 3S 0.00000 -0.00058 -0.00039 -0.00336 0.00006 52 3PX 0.00000 -0.00008 0.00020 -0.00018 0.00002 53 3PY 0.00009 -0.00203 -0.00020 -0.00450 -0.00131 54 3PZ 0.00000 -0.00047 -0.00018 -0.00024 -0.00028 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00003 0.00002 61 5 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 62 2S 0.00020 -0.00288 -0.00584 -0.00011 -0.00246 63 6 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 64 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00009 0.00011 0.00015 0.00006 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00006 0.00001 0.00010 0.00023 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 71 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 72 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 73 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 74 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 75 3PX 0.00003 -0.00040 0.00813 0.00149 0.00512 76 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 77 3PZ 0.00004 0.00025 0.00632 0.00056 0.00003 78 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 79 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 81 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 82 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 83 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 84 10 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 85 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 92 3PX 0.00001 -0.00046 -0.00029 -0.00024 -0.00025 93 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 94 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00003 0.00003 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00002 0.00000 0.00006 0.00000 105 14 H 1S -0.00196 0.03098 0.00105 0.09692 0.00070 106 2S -0.00121 0.01237 0.00024 0.06456 0.00049 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 109 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 110 2PY 0.00000 -0.00030 -0.00025 -0.00053 -0.00010 111 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 112 3S -0.00002 -0.00118 0.00136 -0.00558 0.00025 113 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 114 3PY 0.00010 -0.00274 0.00143 -0.00580 -0.00045 115 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00013 0.00023 0.00019 0.00011 124 17 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 125 2S -0.00058 0.01134 0.02021 0.00938 0.01358 126 2PX -0.00143 0.02093 -0.00058 0.01827 0.03415 127 2PY -0.00062 0.00936 0.01793 -0.00036 0.00933 128 2PZ -0.00090 0.01262 0.03913 0.00746 0.00059 129 3S 0.00070 0.00574 0.00749 0.01238 0.00721 130 3PX -0.00061 0.01223 0.00367 0.00806 0.01436 131 3PY -0.00036 0.00249 0.01211 0.00131 0.00369 132 3PZ 0.00035 0.00196 0.01593 0.00065 0.00349 133 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 134 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 135 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 136 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 137 4XZ -0.00009 0.00096 0.00031 0.00105 -0.00005 138 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 139 18 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 140 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 162 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 21 22 23 24 25 21 3S 0.30061 22 3PX 0.00000 0.12489 23 3PY 0.00000 0.00000 0.05322 24 3PZ 0.00000 0.00000 0.00000 0.09656 25 4XX -0.00712 0.00000 0.00000 0.00000 0.00149 26 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 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 0.00007 0.00000 0.00011 0.00000 0.00000 32 2S -0.00089 0.00000 -0.00067 0.00000 0.00000 33 2PX 0.00000 -0.00148 0.00000 0.00000 0.00000 34 2PY -0.00117 0.00000 0.00120 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00468 0.00000 -0.00138 0.00000 0.00001 37 3PX 0.00000 -0.00749 0.00000 0.00000 0.00000 38 3PY -0.00138 0.00000 0.00481 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00447 0.00000 40 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 42 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00002 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 -0.00003 0.00000 46 4 C 1S 0.00002 0.00001 0.00005 0.00001 0.00000 47 2S -0.00040 -0.00009 -0.00095 -0.00046 0.00000 48 2PX -0.00011 -0.00004 0.00000 0.00006 0.00000 49 2PY -0.00123 -0.00020 -0.00107 -0.00158 0.00000 50 2PZ 0.00017 -0.00019 0.00178 -0.00044 0.00000 51 3S -0.00142 -0.00184 -0.00547 0.00200 -0.00002 52 3PX -0.00033 0.00051 -0.00015 0.00022 0.00000 53 3PY -0.00425 -0.00083 -0.00385 -0.00215 -0.00003 54 3PZ 0.00049 -0.00062 0.00275 -0.00015 -0.00003 55 4XX 0.00001 0.00001 -0.00005 0.00000 0.00000 56 4YY 0.00002 0.00003 0.00004 -0.00010 0.00000 57 4ZZ -0.00002 -0.00004 0.00006 0.00006 0.00000 58 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 59 4XZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 60 4YZ 0.00005 0.00002 0.00002 0.00007 0.00000 61 5 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 62 2S -0.01153 -0.01242 -0.00013 0.00541 0.00057 63 6 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 64 2S -0.00381 -0.00091 0.00030 -0.01806 -0.00007 65 7 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 66 2S 0.00041 0.00089 -0.00025 -0.00010 0.00000 67 8 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 68 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 69 9 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 70 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 71 2PX 0.00061 0.00777 0.00085 0.00475 0.00009 72 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 73 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 74 3S 0.00126 0.00244 0.00172 0.00107 0.00037 75 3PX 0.00341 0.01262 0.00220 0.01181 0.00046 76 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 77 3PZ 0.00207 0.01154 0.00088 -0.00216 0.00026 78 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 79 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 80 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 81 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 82 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 83 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 84 10 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 85 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 86 11 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 88 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 89 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 90 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 91 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 92 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 93 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 94 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 95 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 96 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 97 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 98 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 99 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 100 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 102 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 103 13 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 104 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 105 14 H 1S 0.04240 0.00025 0.04296 0.00018 -0.00103 106 2S 0.02340 -0.00063 0.04178 -0.00010 -0.00176 107 15 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 108 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 109 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 110 2PY -0.00148 -0.00125 0.00064 -0.00151 -0.00001 111 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 112 3S -0.00157 0.00466 -0.00670 -0.00143 -0.00002 113 3PX -0.00090 -0.00293 0.00027 -0.00241 -0.00013 114 3PY -0.00347 0.00394 -0.00164 -0.00327 -0.00004 115 3PZ -0.00043 -0.00051 -0.00011 -0.00242 0.00017 116 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 117 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 118 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 119 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 120 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 122 16 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 123 2S 0.00169 0.00167 0.00108 0.00063 0.00000 124 17 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 125 2S 0.01143 0.01276 0.00676 0.00386 0.00057 126 2PX 0.02145 0.00243 0.00702 0.01527 -0.00099 127 2PY 0.00591 0.00817 -0.00074 0.00376 0.00080 128 2PZ 0.01306 0.02059 0.00274 0.00259 0.00133 129 3S -0.01474 -0.00313 0.00541 0.00231 0.00123 130 3PX 0.01146 0.01824 0.00360 0.01265 -0.00161 131 3PY 0.00031 0.01058 0.00090 -0.00004 0.00080 132 3PZ 0.00069 0.01515 -0.00047 0.01139 0.00174 133 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 134 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 135 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 136 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 137 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 138 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 139 18 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 140 2S -0.01509 -0.01064 -0.00027 -0.00394 0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 147 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 148 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 149 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 158 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 159 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 160 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 161 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 162 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 163 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 164 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 165 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 166 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 -0.00003 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 189 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 26 27 28 29 30 26 4YY 0.00186 27 4ZZ -0.00024 0.00145 28 4XY 0.00000 0.00000 0.00042 29 4XZ 0.00000 0.00000 0.00000 0.00069 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00005 -0.00001 0.00000 0.00000 0.00005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00026 -0.00011 0.00001 0.00000 0.00006 52 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 53 3PY 0.00058 -0.00029 0.00001 -0.00001 0.00017 54 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 62 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 63 6 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 64 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00001 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00002 0.00000 71 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 72 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 73 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 74 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 75 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 76 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 77 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00003 0.00000 0.00002 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 92 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 93 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 94 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 106 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00000 0.00001 0.00000 0.00001 109 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 110 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 111 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 112 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 113 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 114 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 115 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 125 2S -0.00045 -0.00019 0.00083 0.00116 0.00065 126 2PX -0.00023 0.00033 0.00030 0.00034 0.00116 127 2PY -0.00025 0.00013 -0.00003 0.00096 -0.00001 128 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 129 3S -0.00158 0.00062 0.00021 0.00039 0.00020 130 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 131 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 132 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 133 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 134 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 135 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 136 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 137 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 138 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 139 18 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 140 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 2.05499 32 2S -0.01344 0.32633 33 2PX 0.00000 0.00000 0.35439 34 2PY 0.00000 0.00000 0.00000 0.41152 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38400 36 3S -0.03645 0.23612 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11189 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07407 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09697 40 4XX -0.00090 -0.00921 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00112 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00519 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00019 -0.00012 -0.00024 -0.00095 47 2S -0.00020 0.00510 0.00225 0.00424 0.01883 48 2PX -0.00009 0.00177 0.00002 0.00094 0.00648 49 2PY -0.00019 0.00372 0.00070 -0.00061 0.01259 50 2PZ -0.00117 0.02397 0.00790 0.01392 0.04479 51 3S 0.00013 0.00692 0.00564 0.00983 0.01742 52 3PX -0.00008 0.00179 0.00000 0.00069 0.00365 53 3PY -0.00024 0.00226 0.00058 0.00034 0.00761 54 3PZ -0.00127 0.01980 0.00425 0.00823 0.01547 55 4XX 0.00000 -0.00030 0.00003 -0.00007 -0.00038 56 4YY 0.00000 -0.00018 -0.00003 -0.00006 -0.00029 57 4ZZ -0.00007 0.00165 0.00057 0.00108 0.00022 58 4XY 0.00000 0.00007 0.00004 0.00000 0.00021 59 4XZ -0.00002 0.00039 0.00047 0.00020 0.00058 60 4YZ -0.00005 0.00083 0.00023 0.00005 0.00129 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00011 0.00015 0.00006 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00006 0.00001 0.00010 0.00023 65 7 H 1S 0.00000 -0.00015 -0.00026 0.00000 -0.00029 66 2S 0.00020 -0.00288 -0.00585 -0.00011 -0.00246 67 8 H 1S 0.00000 -0.00019 0.00001 -0.00001 -0.00045 68 2S 0.00018 -0.00332 -0.00013 -0.00012 -0.00666 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00020 -0.00015 -0.00051 0.00013 75 3PX 0.00001 -0.00047 -0.00029 -0.00024 -0.00025 76 3PY -0.00001 0.00003 -0.00009 -0.00035 0.00017 77 3PZ 0.00000 -0.00022 -0.00033 -0.00015 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00002 0.00003 0.00003 0.00003 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00008 0.00013 0.00001 0.00005 88 2PX 0.00000 0.00003 0.00204 0.00028 0.00071 89 2PY 0.00000 -0.00002 0.00020 -0.00001 0.00004 90 2PZ 0.00000 0.00007 0.00111 0.00010 0.00022 91 3S 0.00016 -0.00065 0.00234 0.00090 -0.00066 92 3PX 0.00003 -0.00040 0.00812 0.00149 0.00512 93 3PY 0.00000 -0.00033 0.00105 0.00026 0.00060 94 3PZ 0.00004 0.00025 0.00632 0.00056 0.00004 95 4XX 0.00000 0.00003 0.00012 0.00002 0.00006 96 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 97 4ZZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 98 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 99 4XZ 0.00000 0.00002 0.00007 0.00001 0.00001 100 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 101 12 H 1S 0.00000 -0.00002 -0.00005 0.00000 -0.00004 102 2S 0.00003 -0.00065 -0.00108 0.00000 -0.00122 103 13 H 1S -0.00196 0.03098 0.00105 0.09693 0.00069 104 2S -0.00121 0.01237 0.00024 0.06457 0.00048 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00002 0.00000 0.00006 0.00000 107 15 C 1S 0.00000 -0.00054 -0.00132 -0.00067 -0.00092 108 2S -0.00058 0.01134 0.02021 0.00936 0.01359 109 2PX -0.00143 0.02093 -0.00057 0.01824 0.03419 110 2PY -0.00062 0.00934 0.01789 -0.00037 0.00933 111 2PZ -0.00090 0.01264 0.03917 0.00746 0.00060 112 3S 0.00070 0.00575 0.00750 0.01237 0.00722 113 3PX -0.00061 0.01224 0.00366 0.00804 0.01437 114 3PY -0.00036 0.00249 0.01209 0.00132 0.00369 115 3PZ 0.00035 0.00196 0.01595 0.00065 0.00348 116 4XX -0.00003 0.00050 -0.00076 0.00066 0.00099 117 4YY 0.00001 -0.00046 -0.00034 -0.00027 -0.00033 118 4ZZ 0.00000 0.00001 0.00041 0.00025 -0.00055 119 4XY -0.00008 0.00083 0.00020 -0.00002 0.00121 120 4XZ -0.00009 0.00096 0.00031 0.00105 -0.00005 121 4YZ -0.00007 0.00068 0.00124 -0.00001 0.00005 122 16 H 1S 0.00000 -0.00020 -0.00035 0.00000 -0.00037 123 2S 0.00026 -0.00342 -0.00577 0.00001 -0.00550 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00009 -0.00011 -0.00024 -0.00005 126 2PX 0.00000 -0.00001 0.00001 -0.00002 -0.00006 127 2PY 0.00000 -0.00030 -0.00025 -0.00052 -0.00010 128 2PZ 0.00000 -0.00005 -0.00008 -0.00005 0.00000 129 3S -0.00002 -0.00118 0.00136 -0.00557 0.00025 130 3PX -0.00006 0.00040 -0.00041 -0.00006 -0.00025 131 3PY 0.00010 -0.00274 0.00143 -0.00579 -0.00045 132 3PZ -0.00004 -0.00007 0.00025 0.00006 -0.00044 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00002 0.00000 0.00006 0.00004 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00001 0.00005 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00013 0.00023 0.00019 0.00011 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00009 0.00000 0.00001 147 3PX 0.00000 -0.00011 -0.00099 -0.00002 -0.00003 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 -0.00001 -0.00009 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 36 37 38 39 40 36 3S 0.30061 37 3PX 0.00000 0.12488 38 3PY 0.00000 0.00000 0.05320 39 3PZ 0.00000 0.00000 0.00000 0.09658 40 4XX -0.00711 0.00000 0.00000 0.00000 0.00149 41 4YY 0.00243 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00427 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00008 -0.00013 -0.00030 -0.00056 0.00000 47 2S 0.00439 0.00144 0.00328 0.01093 -0.00025 48 2PX 0.00232 0.00002 0.00013 0.00151 0.00003 49 2PY 0.00318 0.00032 -0.00170 0.00724 -0.00003 50 2PZ 0.02220 0.00379 0.00268 0.01199 -0.00056 51 3S 0.00012 0.00758 0.00650 -0.00034 -0.00076 52 3PX 0.00180 -0.00074 -0.00003 0.00122 -0.00020 53 3PY 0.00225 0.00009 -0.00189 0.00563 -0.00013 54 3PZ 0.01207 0.00263 0.00065 0.00190 -0.00046 55 4XX -0.00096 -0.00026 0.00001 0.00003 0.00002 56 4YY -0.00038 -0.00014 -0.00034 -0.00005 0.00000 57 4ZZ 0.00238 0.00065 0.00048 -0.00049 -0.00005 58 4XY 0.00004 0.00006 0.00001 0.00003 0.00000 59 4XZ 0.00013 0.00053 0.00001 0.00015 0.00000 60 4YZ 0.00035 0.00005 0.00023 0.00018 -0.00002 61 5 H 1S 0.00004 0.00005 -0.00005 0.00002 0.00000 62 2S 0.00041 0.00088 -0.00025 -0.00009 0.00000 63 6 H 1S -0.00001 0.00000 -0.00011 0.00024 0.00000 64 2S 0.00004 0.00006 -0.00014 0.00192 0.00001 65 7 H 1S -0.00231 -0.00206 0.00009 0.00032 0.00003 66 2S -0.01153 -0.01243 -0.00013 0.00542 0.00057 67 8 H 1S -0.00122 -0.00012 0.00015 -0.00578 0.00000 68 2S -0.00380 -0.00091 0.00030 -0.01806 -0.00007 69 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S -0.00008 -0.00017 -0.00005 -0.00007 0.00000 71 2PX 0.00018 -0.00033 0.00062 0.00000 0.00000 72 2PY -0.00011 -0.00054 -0.00002 -0.00031 0.00000 73 2PZ 0.00003 -0.00033 0.00023 0.00000 0.00000 74 3S -0.00008 -0.00065 -0.00001 0.00038 0.00004 75 3PX 0.00010 -0.00161 0.00159 -0.00078 0.00010 76 3PY -0.00080 0.00022 -0.00060 -0.00008 -0.00008 77 3PZ 0.00043 -0.00177 0.00093 -0.00006 0.00007 78 4XX 0.00001 -0.00002 0.00002 -0.00001 0.00000 79 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 80 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 81 4XY 0.00001 0.00007 0.00002 0.00004 0.00000 82 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 83 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00004 -0.00001 0.00002 0.00000 85 2S 0.00009 0.00051 -0.00013 0.00041 0.00000 86 11 C 1S 0.00004 0.00004 -0.00002 -0.00005 0.00000 87 2S 0.00014 -0.00038 0.00039 0.00064 0.00003 88 2PX 0.00061 0.00776 0.00085 0.00475 0.00009 89 2PY 0.00007 0.00087 -0.00007 0.00059 0.00003 90 2PZ 0.00128 0.00549 0.00059 0.00007 0.00004 91 3S 0.00126 0.00244 0.00172 0.00107 0.00037 92 3PX 0.00341 0.01261 0.00220 0.01182 0.00046 93 3PY 0.00015 0.00214 -0.00001 0.00151 0.00013 94 3PZ 0.00207 0.01154 0.00088 -0.00215 0.00026 95 4XX 0.00056 0.00070 0.00021 0.00048 -0.00001 96 4YY -0.00011 -0.00015 -0.00003 -0.00009 0.00000 97 4ZZ -0.00023 -0.00026 -0.00012 -0.00012 0.00000 98 4XY -0.00001 0.00006 0.00004 0.00003 0.00000 99 4XZ 0.00006 0.00018 0.00002 0.00001 0.00000 100 4YZ 0.00000 0.00007 0.00001 0.00000 0.00000 101 12 H 1S -0.00059 -0.00157 0.00000 -0.00084 0.00000 102 2S -0.00382 -0.00490 -0.00003 -0.00395 0.00006 103 13 H 1S 0.04240 0.00025 0.04297 0.00017 -0.00103 104 2S 0.02340 -0.00063 0.04178 -0.00011 -0.00176 105 14 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 106 2S 0.00020 0.00003 -0.00016 0.00001 0.00000 107 15 C 1S -0.00055 -0.00102 -0.00059 -0.00032 -0.00004 108 2S 0.01143 0.01277 0.00675 0.00387 0.00057 109 2PX 0.02145 0.00242 0.00701 0.01529 -0.00099 110 2PY 0.00590 0.00816 -0.00073 0.00376 0.00080 111 2PZ 0.01307 0.02061 0.00274 0.00258 0.00133 112 3S -0.01474 -0.00313 0.00540 0.00232 0.00123 113 3PX 0.01146 0.01823 0.00359 0.01267 -0.00161 114 3PY 0.00031 0.01057 0.00090 -0.00004 0.00080 115 3PZ 0.00070 0.01517 -0.00047 0.01139 0.00174 116 4XX 0.00113 -0.00122 0.00038 0.00142 -0.00002 117 4YY -0.00076 0.00008 -0.00056 -0.00054 -0.00003 118 4ZZ -0.00044 0.00087 -0.00013 -0.00080 0.00002 119 4XY 0.00045 0.00000 0.00002 0.00025 0.00000 120 4XZ 0.00026 -0.00001 0.00009 0.00002 0.00000 121 4YZ 0.00036 0.00030 0.00001 0.00004 -0.00007 122 16 H 1S -0.00410 -0.00228 -0.00011 -0.00102 0.00002 123 2S -0.01509 -0.01064 -0.00027 -0.00394 0.00015 124 17 C 1S 0.00004 0.00004 0.00006 0.00003 0.00000 125 2S -0.00122 -0.00090 -0.00155 -0.00048 0.00000 126 2PX -0.00102 -0.00004 -0.00010 -0.00104 -0.00001 127 2PY -0.00147 -0.00124 0.00064 -0.00151 -0.00001 128 2PZ -0.00108 -0.00095 -0.00066 -0.00021 0.00001 129 3S -0.00157 0.00466 -0.00669 -0.00144 -0.00002 130 3PX -0.00090 -0.00292 0.00027 -0.00242 -0.00013 131 3PY -0.00347 0.00394 -0.00164 -0.00328 -0.00004 132 3PZ -0.00043 -0.00051 -0.00011 -0.00241 0.00017 133 4XX 0.00000 0.00010 0.00004 -0.00007 0.00000 134 4YY 0.00009 -0.00006 0.00012 0.00006 0.00000 135 4ZZ 0.00005 -0.00002 0.00000 0.00005 0.00000 136 4XY 0.00014 0.00001 0.00014 0.00012 0.00000 137 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 138 4YZ 0.00009 0.00018 0.00006 0.00002 0.00000 139 18 H 1S 0.00011 0.00012 0.00006 0.00007 0.00000 140 2S 0.00169 0.00167 0.00108 0.00063 0.00000 141 19 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00004 0.00008 0.00001 -0.00002 0.00000 143 2PX -0.00039 -0.00078 -0.00007 -0.00008 0.00000 144 2PY -0.00002 0.00002 0.00001 0.00000 0.00000 145 2PZ -0.00005 -0.00006 -0.00001 0.00011 0.00000 146 3S 0.00004 0.00079 0.00005 -0.00007 -0.00001 147 3PX -0.00341 -0.00509 -0.00042 -0.00053 0.00003 148 3PY -0.00013 0.00011 0.00010 -0.00002 0.00000 149 3PZ -0.00044 -0.00047 -0.00005 0.00119 0.00000 150 4XX -0.00002 0.00010 0.00000 0.00001 0.00000 151 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 -0.00005 -0.00008 -0.00001 0.00000 162 3PX -0.00007 0.00013 -0.00022 0.00000 0.00000 163 3PY -0.00007 0.00009 -0.00003 0.00000 0.00000 164 3PZ -0.00001 0.00000 -0.00002 0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00002 0.00001 0.00001 -0.00001 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00009 0.00016 0.00004 -0.00002 0.00000 177 3PX 0.00002 -0.00008 -0.00005 -0.00002 0.00000 178 3PY -0.00005 -0.00006 0.00000 0.00000 0.00000 179 3PZ 0.00002 0.00004 0.00002 0.00010 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 -0.00003 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 189 2S 0.00037 0.00025 0.00025 -0.00019 0.00000 41 42 43 44 45 41 4YY 0.00186 42 4ZZ -0.00024 0.00145 43 4XY 0.00000 0.00000 0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00069 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00001 -0.00008 0.00000 -0.00002 -0.00004 47 2S -0.00028 0.00173 0.00008 0.00027 0.00071 48 2PX -0.00004 0.00057 0.00002 0.00055 0.00018 49 2PY -0.00005 0.00113 0.00000 0.00016 0.00007 50 2PZ -0.00047 -0.00015 0.00023 0.00036 0.00127 51 3S -0.00147 0.00324 0.00007 0.00015 0.00038 52 3PX -0.00007 0.00038 0.00002 0.00045 0.00004 53 3PY -0.00036 0.00081 0.00000 0.00003 0.00015 54 3PZ -0.00095 0.00011 0.00007 0.00003 0.00018 55 4XX -0.00001 0.00000 0.00000 0.00000 -0.00003 56 4YY 0.00002 -0.00008 0.00000 -0.00001 0.00000 57 4ZZ -0.00006 0.00007 0.00000 -0.00001 -0.00002 58 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 59 4XZ -0.00001 -0.00007 0.00001 -0.00005 0.00001 60 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 65 7 H 1S 0.00000 0.00001 0.00000 0.00008 0.00000 66 2S -0.00014 -0.00023 -0.00001 0.00030 -0.00002 67 8 H 1S 0.00000 0.00014 0.00000 0.00002 0.00000 68 2S -0.00012 0.00070 0.00000 0.00008 -0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 -0.00002 0.00000 0.00001 0.00000 75 3PX -0.00002 -0.00004 0.00002 0.00001 0.00000 76 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 77 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00002 0.00000 88 2PX -0.00001 0.00000 0.00003 0.00009 0.00001 89 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 90 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 91 3S -0.00017 -0.00001 0.00003 0.00009 0.00000 92 3PX -0.00022 0.00002 0.00005 0.00022 0.00004 93 3PY 0.00000 -0.00004 0.00000 0.00006 0.00000 94 3PZ -0.00007 -0.00001 0.00005 0.00001 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00003 0.00000 0.00002 0.00000 103 13 H 1S 0.00754 -0.00119 0.00009 0.00001 0.00008 104 2S 0.00684 -0.00308 0.00002 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00002 0.00000 -0.00008 -0.00011 -0.00006 108 2S -0.00045 -0.00019 0.00082 0.00116 0.00065 109 2PX -0.00024 0.00034 0.00030 0.00034 0.00116 110 2PY -0.00025 0.00013 -0.00003 0.00095 -0.00001 111 2PZ -0.00019 -0.00071 0.00116 0.00003 0.00009 112 3S -0.00158 0.00062 0.00021 0.00039 0.00020 113 3PX -0.00022 0.00152 0.00001 -0.00002 0.00018 114 3PY -0.00043 -0.00031 0.00000 0.00016 -0.00002 115 3PZ -0.00022 -0.00113 0.00013 0.00002 0.00003 116 4XX -0.00004 0.00005 -0.00003 -0.00001 0.00000 117 4YY 0.00004 -0.00005 0.00000 -0.00005 0.00000 118 4ZZ -0.00006 0.00002 -0.00005 0.00001 -0.00002 119 4XY 0.00000 -0.00010 0.00001 -0.00001 0.00000 120 4XZ -0.00010 0.00001 0.00000 0.00003 0.00000 121 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 122 16 H 1S -0.00001 0.00006 0.00000 0.00005 0.00000 123 2S -0.00035 0.00070 -0.00002 0.00009 -0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00003 0.00000 0.00001 0.00000 0.00001 126 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 127 2PY 0.00014 -0.00001 0.00006 -0.00001 0.00004 128 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 129 3S 0.00046 -0.00017 0.00008 -0.00002 0.00005 130 3PX 0.00005 0.00010 0.00000 -0.00001 0.00005 131 3PY 0.00070 -0.00027 0.00010 -0.00001 0.00006 132 3PZ -0.00004 -0.00007 0.00004 0.00001 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 46 47 48 49 50 46 4 C 1S 2.05092 47 2S -0.01170 0.30682 48 2PX 0.00000 0.00000 0.41187 49 2PY 0.00000 0.00000 0.00000 0.38124 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 51 3S -0.03425 0.22724 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09886 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10249 55 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 56 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 57 4ZZ -0.00129 -0.00249 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00011 -0.00012 -0.00032 0.00000 62 2S 0.00009 -0.00166 -0.00195 -0.00464 -0.00003 63 6 H 1S 0.00000 -0.00013 -0.00008 -0.00033 -0.00008 64 2S 0.00013 -0.00208 -0.00121 -0.00487 -0.00081 65 7 H 1S -0.00170 0.02785 0.07935 0.01252 0.00673 66 2S -0.00043 0.00951 0.05034 0.00743 0.00404 67 8 H 1S -0.00166 0.02734 0.04265 0.00966 0.04458 68 2S -0.00064 0.00994 0.02850 0.00580 0.02894 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00017 0.00000 -0.00002 -0.00038 75 3PX 0.00001 -0.00011 0.00007 -0.00012 -0.00016 76 3PY 0.00000 -0.00002 -0.00009 0.00002 -0.00014 77 3PZ 0.00001 -0.00033 0.00003 -0.00001 -0.00046 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 88 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00003 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00004 91 3S 0.00001 -0.00003 -0.00003 -0.00001 0.00044 92 3PX 0.00002 -0.00065 -0.00038 0.00000 -0.00139 93 3PY 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 94 3PZ 0.00004 -0.00040 -0.00034 0.00000 -0.00007 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00001 0.00000 0.00004 103 13 H 1S 0.00000 -0.00013 -0.00001 -0.00028 -0.00025 104 2S 0.00016 -0.00247 -0.00020 -0.00446 -0.00431 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00000 0.00029 0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00007 0.00000 -0.00017 109 2PX 0.00000 -0.00005 0.00000 0.00000 -0.00032 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00015 -0.00022 0.00000 -0.00022 112 3S 0.00002 -0.00041 -0.00082 -0.00002 -0.00011 113 3PX 0.00001 0.00002 0.00015 -0.00002 -0.00079 114 3PY 0.00000 -0.00003 -0.00008 0.00019 -0.00014 115 3PZ 0.00012 -0.00177 -0.00219 0.00001 0.00070 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00006 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00009 0.00001 0.00033 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PX 0.00000 0.00000 0.00000 -0.00002 0.00001 127 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 128 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00002 129 3S 0.00001 -0.00036 -0.00014 -0.00023 -0.00137 130 3PX 0.00000 0.00006 0.00004 -0.00038 -0.00006 131 3PY 0.00001 -0.00018 -0.00033 0.00008 -0.00076 132 3PZ 0.00001 -0.00042 -0.00003 0.00010 -0.00117 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 -0.00010 0.00000 -0.00004 147 3PX 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 149 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00006 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00014 0.00002 0.00001 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 -0.00001 -0.00013 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 51 52 53 54 55 51 3S 0.30211 52 3PX 0.00000 0.08585 53 3PY 0.00000 0.00000 0.08587 54 3PZ 0.00000 0.00000 0.00000 0.09074 55 4XX -0.00022 0.00000 0.00000 0.00000 0.00114 56 4YY -0.00324 0.00000 0.00000 0.00000 -0.00011 57 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00122 -0.00112 -0.00278 -0.00020 0.00000 62 2S -0.00090 -0.00407 -0.00870 -0.00031 -0.00005 63 6 H 1S -0.00222 -0.00056 -0.00202 -0.00076 0.00000 64 2S -0.00793 -0.00243 -0.00760 -0.00160 0.00013 65 7 H 1S 0.03034 0.05116 0.00786 0.00549 0.00438 66 2S -0.00478 0.04891 0.00645 0.00408 0.00431 67 8 H 1S 0.03402 0.02646 0.00709 0.02918 0.00062 68 2S 0.01332 0.02782 0.00655 0.02845 0.00050 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00007 0.00001 0.00001 -0.00004 0.00000 71 2PX -0.00023 0.00009 -0.00007 -0.00029 0.00000 72 2PY -0.00005 -0.00002 0.00001 0.00000 0.00000 73 2PZ -0.00031 0.00010 -0.00016 -0.00029 0.00000 74 3S -0.00190 0.00017 -0.00011 -0.00170 0.00001 75 3PX -0.00155 0.00026 -0.00060 -0.00095 0.00001 76 3PY -0.00028 -0.00044 0.00001 -0.00014 0.00000 77 3PZ -0.00263 0.00062 -0.00038 -0.00169 0.00002 78 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 4ZZ 0.00002 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00014 -0.00002 0.00008 0.00006 0.00000 86 11 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 87 2S -0.00015 -0.00016 0.00000 -0.00035 0.00000 88 2PX -0.00017 -0.00018 0.00001 -0.00008 0.00000 89 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 90 2PZ -0.00002 0.00018 0.00002 -0.00037 0.00000 91 3S 0.00071 -0.00008 0.00000 0.00096 0.00000 92 3PX -0.00064 -0.00045 0.00004 -0.00201 -0.00002 93 3PY -0.00007 -0.00004 -0.00002 -0.00009 0.00000 94 3PZ 0.00100 -0.00007 0.00005 0.00026 -0.00006 95 4XX 0.00004 0.00004 0.00000 -0.00011 0.00000 96 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 97 4ZZ 0.00001 -0.00003 0.00000 0.00015 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00002 0.00000 0.00000 0.00002 0.00000 100 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S -0.00001 -0.00002 0.00000 0.00002 0.00000 102 2S -0.00002 -0.00010 0.00003 0.00049 0.00000 103 13 H 1S -0.00400 -0.00014 -0.00097 -0.00282 0.00000 104 2S -0.01623 -0.00051 -0.00528 -0.00972 -0.00003 105 14 H 1S 0.00007 0.00000 0.00023 0.00000 0.00000 106 2S 0.00130 0.00003 0.00301 0.00018 0.00000 107 15 C 1S 0.00004 0.00004 0.00000 0.00012 0.00000 108 2S -0.00076 -0.00064 0.00004 -0.00216 0.00000 109 2PX 0.00005 0.00002 0.00002 -0.00313 0.00000 110 2PY 0.00002 -0.00002 0.00013 0.00004 0.00000 111 2PZ -0.00378 -0.00115 0.00009 -0.00217 0.00002 112 3S 0.00248 -0.00096 0.00009 0.00151 0.00006 113 3PX 0.00384 0.00004 -0.00002 -0.00198 -0.00008 114 3PY -0.00018 -0.00014 0.00105 -0.00016 0.00001 115 3PZ -0.00950 -0.00300 0.00013 0.00127 0.00026 116 4XX 0.00010 0.00000 0.00000 0.00004 0.00000 117 4YY -0.00012 -0.00003 0.00000 -0.00015 0.00000 118 4ZZ 0.00018 0.00015 -0.00001 0.00050 0.00000 119 4XY 0.00000 0.00000 -0.00003 -0.00001 0.00000 120 4XZ 0.00008 0.00001 0.00000 0.00018 0.00000 121 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 122 16 H 1S 0.00008 0.00002 0.00001 0.00020 0.00000 123 2S 0.00142 0.00048 0.00015 0.00283 -0.00001 124 17 C 1S 0.00002 0.00000 0.00001 0.00002 0.00000 125 2S -0.00039 -0.00005 -0.00022 -0.00032 0.00000 126 2PX -0.00025 0.00000 -0.00053 0.00017 0.00000 127 2PY -0.00036 -0.00003 0.00010 -0.00075 0.00000 128 2PZ -0.00016 -0.00005 0.00006 -0.00016 0.00000 129 3S -0.00468 -0.00064 -0.00149 -0.00523 0.00004 130 3PX -0.00148 0.00000 -0.00158 -0.00028 0.00001 131 3PY -0.00260 -0.00082 0.00001 -0.00249 0.00003 132 3PZ -0.00056 0.00000 0.00079 -0.00211 0.00004 133 4XX -0.00002 -0.00001 -0.00003 0.00001 0.00000 134 4YY 0.00003 0.00000 0.00004 -0.00002 0.00000 135 4ZZ 0.00003 0.00001 -0.00002 0.00003 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00003 0.00000 137 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 138 4YZ -0.00004 -0.00001 0.00001 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 -0.00005 -0.00001 -0.00008 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00009 -0.00007 -0.00001 0.00001 0.00000 143 2PX -0.00006 -0.00019 -0.00004 0.00028 0.00000 144 2PY 0.00002 0.00004 -0.00002 -0.00002 0.00000 145 2PZ -0.00006 -0.00031 -0.00004 0.00019 0.00000 146 3S -0.00078 -0.00100 -0.00007 -0.00014 0.00000 147 3PX -0.00049 -0.00116 -0.00026 0.00167 0.00001 148 3PY 0.00015 0.00019 -0.00015 -0.00013 0.00000 149 3PZ -0.00046 -0.00169 -0.00024 0.00089 0.00000 150 4XX -0.00001 -0.00001 -0.00001 0.00002 0.00000 151 4YY 0.00001 0.00002 0.00000 -0.00001 0.00000 152 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 155 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00002 -0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 160 2PZ 0.00001 0.00002 -0.00001 0.00000 0.00000 161 3S 0.00006 -0.00005 -0.00001 0.00012 0.00000 162 3PX 0.00035 -0.00009 -0.00017 0.00008 0.00000 163 3PY -0.00004 -0.00024 -0.00002 0.00010 0.00000 164 3PZ 0.00015 0.00012 -0.00007 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 -0.00004 0.00000 0.00000 0.00000 173 2PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00003 -0.00007 0.00001 0.00000 0.00000 176 3S -0.00008 -0.00026 0.00001 -0.00001 0.00000 177 3PX 0.00016 0.00044 0.00013 0.00005 0.00000 178 3PY 0.00001 -0.00001 -0.00001 0.00002 0.00000 179 3PZ -0.00013 -0.00058 0.00006 -0.00007 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 0.00001 0.00002 0.00000 188 23 H 1S -0.00008 -0.00006 0.00000 0.00000 0.00000 189 2S -0.00056 0.00109 -0.00010 0.00006 0.00001 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00011 0.00105 58 4XY 0.00000 0.00000 0.00096 59 4XZ 0.00000 0.00000 0.00000 0.00130 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 61 5 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 62 2S -0.00015 0.00020 0.00028 -0.00001 0.00002 63 6 H 1S 0.00003 0.00000 0.00003 0.00000 0.00003 64 2S -0.00003 0.00003 0.00017 -0.00003 0.00015 65 7 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 66 2S -0.00102 -0.00230 0.00042 0.00029 0.00003 67 8 H 1S -0.00087 0.00099 0.00087 0.00338 0.00098 68 2S -0.00155 0.00172 0.00021 0.00078 0.00021 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 0.00001 0.00001 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 77 3PZ -0.00001 0.00000 0.00000 0.00001 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 91 3S -0.00002 0.00004 0.00000 0.00002 0.00000 92 3PX -0.00004 0.00017 0.00000 0.00009 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 3PZ -0.00006 0.00016 0.00000 0.00014 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00004 -0.00001 0.00000 0.00000 0.00004 104 2S 0.00065 -0.00038 0.00001 -0.00001 0.00010 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00004 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 -0.00001 0.00000 0.00008 0.00000 112 3S -0.00007 0.00005 0.00000 0.00006 0.00000 113 3PX -0.00007 0.00033 0.00000 -0.00006 0.00000 114 3PY 0.00000 -0.00001 -0.00002 0.00001 -0.00005 115 3PZ -0.00002 -0.00022 0.00000 0.00029 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00001 -0.00005 -0.00001 0.00000 0.00001 130 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 131 3PY 0.00003 -0.00009 0.00001 0.00001 0.00001 132 3PZ -0.00005 0.00001 -0.00001 -0.00002 0.00003 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 61 62 63 64 65 61 5 H 1S 0.21592 62 2S 0.11187 0.16627 63 6 H 1S -0.00052 -0.00841 0.21529 64 2S -0.00817 -0.02546 0.11394 0.15893 65 7 H 1S -0.00003 -0.00165 0.00000 0.00038 0.21593 66 2S -0.00165 -0.00908 0.00041 0.00361 0.11187 67 8 H 1S 0.00000 0.00041 -0.00005 -0.00202 -0.00052 68 2S 0.00038 0.00361 -0.00202 -0.00835 -0.00818 69 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 71 2PX 0.00000 -0.00012 0.00000 0.00005 0.00000 72 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 73 2PZ -0.00001 -0.00126 0.00000 0.00007 0.00000 74 3S -0.00007 -0.00144 0.00000 0.00004 0.00000 75 3PX -0.00022 -0.00106 0.00004 0.00100 0.00002 76 3PY -0.00006 -0.00020 0.00000 0.00008 -0.00004 77 3PZ -0.00067 -0.00525 0.00002 0.00076 0.00001 78 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 85 2S 0.00001 0.00048 0.00000 -0.00006 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00000 0.00000 88 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 89 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 91 3S 0.00000 0.00028 0.00000 0.00012 -0.00007 92 3PX 0.00002 0.00011 0.00000 0.00003 -0.00022 93 3PY -0.00004 0.00013 0.00000 0.00003 -0.00006 94 3PZ 0.00001 0.00001 0.00000 0.00015 -0.00067 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00005 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00015 0.00000 -0.00011 -0.00027 105 14 H 1S -0.00001 -0.00039 0.00000 -0.00017 0.00000 106 2S -0.00027 -0.00001 -0.00015 -0.00034 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00001 0.00000 -0.00002 0.00000 110 2PY 0.00000 0.00001 0.00000 -0.00001 0.00000 111 2PZ 0.00000 -0.00001 0.00000 0.00010 0.00000 112 3S 0.00001 0.00036 0.00004 0.00052 0.00005 113 3PX 0.00001 0.00036 0.00000 -0.00015 -0.00005 114 3PY 0.00002 0.00040 -0.00002 -0.00030 0.00005 115 3PZ 0.00000 -0.00009 0.00010 0.00142 0.00015 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00015 0.00000 -0.00006 0.00000 126 2PX 0.00000 -0.00001 0.00000 0.00013 0.00000 127 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00041 -0.00001 -0.00054 0.00000 129 3S 0.00005 0.00079 -0.00011 -0.00081 0.00001 130 3PX -0.00005 -0.00100 0.00013 0.00059 0.00001 131 3PY 0.00005 0.00047 -0.00002 -0.00011 0.00002 132 3PZ 0.00015 0.00247 -0.00096 -0.00405 0.00000 133 4XX 0.00000 -0.00001 0.00000 0.00002 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 -0.00001 0.00000 -0.00004 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00019 0.00000 -0.00005 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00000 0.00016 0.00000 0.00000 -0.00014 147 3PX 0.00000 -0.00013 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00017 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00008 0.00000 -0.00001 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00014 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00058 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00128 0.00000 0.00000 0.00000 161 3S -0.00014 0.00092 0.00000 0.00004 0.00000 162 3PX 0.00000 0.00353 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 164 3PZ -0.00002 0.00671 0.00000 -0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00008 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00018 0.00000 0.00000 0.00000 174 2PY 0.00000 -0.00006 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 176 3S -0.00011 -0.00101 0.00000 0.00002 -0.00011 177 3PX 0.00017 0.00046 0.00000 -0.00002 0.00017 178 3PY 0.00009 0.00062 0.00000 -0.00001 0.00009 179 3PZ -0.00022 0.00006 0.00000 0.00000 -0.00022 180 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 187 2S 0.00001 0.00025 0.00000 0.00000 0.00001 188 23 H 1S 0.00000 -0.00038 0.00000 0.00000 0.00000 189 2S 0.00030 -0.00172 0.00000 0.00008 0.00030 66 67 68 69 70 66 2S 0.16629 67 8 H 1S -0.00841 0.21529 68 2S -0.02546 0.11394 0.15893 69 9 C 1S 0.00000 0.00000 0.00000 2.05255 70 2S 0.00002 0.00000 0.00000 -0.01389 0.33288 71 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 72 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 74 3S 0.00028 0.00000 0.00012 -0.03170 0.22133 75 3PX 0.00011 0.00000 0.00003 0.00000 0.00000 76 3PY 0.00013 0.00000 0.00003 0.00000 0.00000 77 3PZ 0.00001 0.00000 0.00015 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00093 -0.00929 79 4YY 0.00000 0.00000 0.00000 -0.00136 -0.00072 80 4ZZ 0.00000 0.00000 0.00000 -0.00124 -0.00291 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 -0.00001 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00236 0.03823 85 2S -0.00005 0.00000 0.00000 -0.00192 0.02241 86 11 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00065 87 2S -0.00017 0.00000 0.00001 -0.00065 0.01384 88 2PX -0.00012 0.00000 0.00005 0.00000 0.00000 89 2PY -0.00003 0.00000 0.00000 -0.00286 0.04297 90 2PZ -0.00126 0.00000 0.00007 0.00000 0.00000 91 3S -0.00144 0.00000 0.00004 0.00011 0.00956 92 3PX -0.00106 0.00004 0.00100 0.00000 0.00000 93 3PY -0.00020 0.00000 0.00008 -0.00013 0.01038 94 3PZ -0.00526 0.00002 0.00076 0.00000 0.00000 95 4XX -0.00007 0.00000 0.00000 0.00000 -0.00061 96 4YY 0.00002 0.00000 0.00000 -0.00027 0.00367 97 4ZZ 0.00011 0.00000 0.00000 0.00000 -0.00064 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00003 0.00000 0.00000 0.00000 -0.00020 102 2S 0.00048 0.00000 -0.00006 0.00024 -0.00382 103 13 H 1S -0.00039 0.00000 -0.00017 0.00000 0.00000 104 2S -0.00001 -0.00015 -0.00034 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00015 0.00000 -0.00011 0.00001 -0.00009 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00015 0.00000 -0.00006 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00013 0.00000 0.00000 110 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00041 -0.00001 -0.00054 0.00000 0.00000 112 3S 0.00079 -0.00011 -0.00081 0.00000 0.00003 113 3PX -0.00100 0.00013 0.00059 0.00002 -0.00038 114 3PY 0.00047 -0.00002 -0.00011 0.00000 -0.00004 115 3PZ 0.00247 -0.00096 -0.00405 0.00000 -0.00003 116 4XX -0.00001 0.00000 0.00002 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00019 0.00000 -0.00005 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00001 0.00000 0.00000 126 2PX 0.00001 0.00000 -0.00002 0.00000 -0.00002 127 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 128 2PZ -0.00001 0.00000 0.00010 0.00000 0.00000 129 3S 0.00036 0.00004 0.00052 0.00001 -0.00029 130 3PX 0.00036 0.00000 -0.00015 0.00006 -0.00144 131 3PY 0.00040 -0.00002 -0.00030 0.00000 0.00000 132 3PZ -0.00009 0.00010 0.00142 0.00000 -0.00004 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00002 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00014 0.00000 0.00000 0.00000 -0.00003 143 2PX 0.00058 0.00000 0.00000 0.00000 -0.00005 144 2PY 0.00001 0.00000 0.00000 0.00000 -0.00016 145 2PZ 0.00128 0.00000 0.00000 0.00000 0.00000 146 3S 0.00092 0.00000 0.00004 -0.00001 -0.00015 147 3PX 0.00353 0.00000 0.00000 0.00004 -0.00104 148 3PY 0.00007 0.00000 0.00000 0.00011 -0.00329 149 3PZ 0.00671 0.00000 -0.00002 -0.00001 0.00015 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00008 0.00000 0.00000 0.00000 -0.00003 152 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 154 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 157 2S 0.00001 0.00000 0.00000 -0.00002 0.00104 158 2PX -0.00001 0.00000 0.00000 -0.00024 0.01219 159 2PY 0.00001 0.00000 0.00000 -0.00005 0.00219 160 2PZ -0.00001 0.00000 0.00000 -0.00011 0.00477 161 3S 0.00016 0.00000 0.00000 0.00061 -0.00735 162 3PX -0.00013 0.00000 -0.00001 -0.00226 0.02342 163 3PY 0.00017 0.00000 0.00000 -0.00071 0.00626 164 3PZ -0.00008 0.00000 -0.00001 -0.00096 0.00742 165 4XX 0.00000 0.00000 0.00000 -0.00009 0.00127 166 4YY 0.00000 0.00000 0.00000 -0.00001 0.00013 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00009 168 4XY 0.00000 0.00000 0.00000 -0.00008 0.00088 169 4XZ 0.00000 0.00000 0.00000 -0.00015 0.00130 170 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00036 171 21 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00016 0.00000 0.00000 0.00000 -0.00016 173 2PX -0.00018 0.00000 0.00000 0.00000 -0.00038 174 2PY -0.00006 0.00000 0.00000 0.00000 -0.00003 175 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00024 176 3S -0.00101 0.00000 0.00002 0.00009 -0.00098 177 3PX 0.00046 0.00000 -0.00002 0.00018 -0.00203 178 3PY 0.00062 0.00000 -0.00001 0.00001 -0.00026 179 3PZ 0.00006 0.00000 0.00000 0.00012 -0.00154 180 4XX 0.00004 0.00000 0.00000 0.00000 0.00004 181 4YY 0.00002 0.00000 0.00000 0.00000 -0.00002 182 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00002 0.00000 0.00000 0.00000 0.00002 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S 0.00025 0.00000 0.00000 0.00000 0.00017 188 23 H 1S -0.00038 0.00000 0.00000 0.00000 0.00000 189 2S -0.00172 0.00000 0.00008 0.00000 0.00009 71 72 73 74 75 71 2PX 0.34621 72 2PY 0.00000 0.43068 73 2PZ 0.00000 0.00000 0.37883 74 3S 0.00000 0.00000 0.00000 0.30238 75 3PX 0.09508 0.00000 0.00000 0.00000 0.10752 76 3PY 0.00000 0.07004 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.09296 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00699 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00197 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00581 0.03852 0.05491 0.05282 0.00177 85 2S 0.00247 0.02221 0.03134 0.03771 -0.00039 86 11 C 1S 0.00000 -0.00286 0.00000 0.00011 0.00000 87 2S 0.00000 0.04297 0.00000 0.00956 0.00000 88 2PX 0.01640 0.00000 0.00000 0.00000 0.02166 89 2PY 0.00000 0.10300 0.00000 0.03203 0.00000 90 2PZ 0.00000 0.00000 0.01211 0.00000 0.00000 91 3S 0.00000 0.03203 0.00000 -0.01174 0.00000 92 3PX 0.02166 0.00000 0.00000 0.00000 0.02493 93 3PY 0.00000 0.01886 0.00000 -0.00774 0.00000 94 3PZ 0.00000 0.00000 0.01873 0.00000 0.00000 95 4XX 0.00000 -0.00167 0.00000 -0.00101 0.00000 96 4YY 0.00000 0.00315 0.00000 0.00361 0.00000 97 4ZZ 0.00000 -0.00128 0.00000 -0.00207 0.00000 98 4XY 0.00205 0.00000 0.00000 0.00000 0.00113 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00234 0.00000 0.00000 101 12 H 1S -0.00001 -0.00045 0.00000 -0.00418 0.00003 102 2S -0.00027 -0.00595 -0.00030 -0.01561 -0.00006 103 13 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 104 2S 0.00001 0.00004 0.00000 0.00040 0.00008 105 14 H 1S -0.00001 -0.00001 0.00000 -0.00055 -0.00060 106 2S -0.00061 -0.00045 -0.00017 -0.00323 -0.00284 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00005 -0.00017 109 2PX -0.00003 0.00000 0.00000 -0.00055 -0.00188 110 2PY 0.00000 0.00000 0.00000 -0.00007 -0.00021 111 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00012 112 3S -0.00037 0.00000 -0.00002 -0.00076 -0.00191 113 3PX -0.00238 0.00019 -0.00018 -0.00413 -0.00956 114 3PY -0.00037 -0.00001 -0.00002 -0.00081 -0.00165 115 3PZ -0.00012 0.00002 0.00015 -0.00023 -0.00061 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 0.00000 -0.00007 -0.00003 124 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00004 125 2S -0.00002 0.00000 0.00000 -0.00022 -0.00065 126 2PX -0.00008 0.00000 0.00000 -0.00141 -0.00046 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00001 129 3S 0.00030 0.00000 -0.00001 -0.00022 0.00035 130 3PX -0.00169 -0.00001 -0.00008 -0.00786 -0.00257 131 3PY 0.00000 -0.00003 0.00000 0.00001 0.00001 132 3PZ -0.00016 0.00000 0.00001 -0.00039 -0.00020 133 4XX 0.00001 0.00000 0.00000 0.00005 0.00034 134 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00007 135 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00009 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 140 2S 0.00009 0.00001 -0.00001 0.00027 0.00048 141 19 O 1S 0.00000 0.00000 0.00000 -0.00011 0.00000 142 2S -0.00003 -0.00007 -0.00003 0.00175 -0.00001 143 2PX 0.00010 -0.00012 -0.00007 -0.00098 0.00024 144 2PY -0.00010 -0.00033 -0.00004 -0.00391 0.00057 145 2PZ -0.00008 -0.00014 0.00002 0.00032 -0.00092 146 3S -0.00043 0.00138 -0.00129 0.01002 0.00118 147 3PX 0.00070 -0.00111 -0.00130 -0.00459 -0.00122 148 3PY -0.00122 -0.00346 -0.00068 -0.01561 0.00190 149 3PZ -0.00130 -0.00196 -0.00024 0.00201 -0.00340 150 4XX -0.00001 -0.00005 0.00002 0.00008 -0.00011 151 4YY -0.00001 -0.00005 0.00001 -0.00056 -0.00001 152 4ZZ 0.00001 -0.00002 0.00000 -0.00011 0.00004 153 4XY 0.00002 0.00012 -0.00001 -0.00004 0.00001 154 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00007 0.00000 0.00002 0.00002 156 20 O 1S -0.00048 -0.00006 -0.00028 0.00128 0.00012 157 2S 0.00849 0.00171 0.00516 -0.01941 -0.00292 158 2PX 0.01589 0.00662 0.01963 0.00361 0.00058 159 2PY 0.00603 -0.00067 0.00301 0.00274 -0.00034 160 2PZ 0.01886 0.00318 0.00253 0.00548 0.00691 161 3S 0.01469 -0.00371 0.00746 -0.06778 -0.00104 162 3PX 0.01028 0.00756 0.02075 0.00144 -0.00163 163 3PY 0.00943 -0.00376 0.00482 0.00726 -0.00034 164 3PZ 0.01888 0.00399 -0.00207 0.01220 0.00729 165 4XX -0.00098 0.00104 0.00161 0.00209 -0.00128 166 4YY 0.00062 0.00000 0.00028 0.00064 0.00000 167 4ZZ 0.00030 0.00043 -0.00046 0.00073 0.00113 168 4XY 0.00084 0.00020 0.00115 0.00019 0.00001 169 4XZ 0.00070 0.00034 -0.00008 0.00037 0.00001 170 4YZ 0.00123 0.00018 0.00005 0.00012 0.00021 171 21 C 1S 0.00000 0.00000 0.00000 0.00006 0.00014 172 2S -0.00030 -0.00018 -0.00012 -0.00090 -0.00167 173 2PX -0.00036 -0.00014 -0.00041 -0.00264 -0.00116 174 2PY -0.00032 0.00000 -0.00029 0.00040 -0.00157 175 2PZ -0.00061 -0.00016 -0.00003 -0.00187 -0.00288 176 3S -0.00291 -0.00149 -0.00044 0.00149 -0.00489 177 3PX -0.00095 -0.00093 -0.00124 -0.00468 -0.00073 178 3PY -0.00173 -0.00001 -0.00153 0.00071 -0.00141 179 3PZ -0.00361 -0.00101 0.00036 -0.00045 -0.00620 180 4XX 0.00011 -0.00001 0.00010 0.00003 0.00036 181 4YY -0.00006 0.00000 -0.00004 -0.00023 -0.00041 182 4ZZ 0.00007 -0.00001 0.00003 0.00025 0.00021 183 4XY 0.00000 0.00000 0.00004 0.00002 -0.00009 184 4XZ 0.00009 0.00000 0.00004 -0.00010 0.00005 185 4YZ 0.00004 0.00000 -0.00001 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00006 0.00030 187 2S 0.00068 0.00002 0.00003 -0.00031 0.00313 188 23 H 1S 0.00000 0.00000 0.00000 0.00021 0.00010 189 2S -0.00002 -0.00002 0.00051 0.00239 -0.00042 76 77 78 79 80 76 3PY 0.05314 77 3PZ 0.00000 0.09325 78 4XX 0.00000 0.00000 0.00284 79 4YY 0.00000 0.00000 -0.00027 0.00124 80 4ZZ 0.00000 0.00000 -0.00019 -0.00008 0.00166 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.01252 0.02526 -0.00145 -0.00033 0.00234 85 2S 0.01030 0.02356 -0.00256 -0.00044 0.00314 86 11 C 1S -0.00013 0.00000 0.00000 -0.00027 0.00000 87 2S 0.01037 0.00000 -0.00061 0.00367 -0.00064 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.01886 0.00000 -0.00167 0.00315 -0.00128 90 2PZ 0.00000 0.01874 0.00000 0.00000 0.00000 91 3S -0.00774 0.00000 -0.00101 0.00361 -0.00207 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00238 0.00000 -0.00166 0.00143 -0.00096 94 3PZ 0.00000 0.02710 0.00000 0.00000 0.00000 95 4XX -0.00166 0.00000 0.00004 -0.00005 0.00000 96 4YY 0.00143 0.00000 -0.00005 -0.00005 -0.00004 97 4ZZ -0.00096 0.00000 0.00000 -0.00004 0.00005 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00113 0.00000 0.00000 0.00000 101 12 H 1S -0.00397 -0.00012 0.00000 0.00001 0.00000 102 2S -0.00811 0.00007 0.00023 -0.00027 0.00027 103 13 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 104 2S 0.00045 0.00007 0.00000 0.00000 0.00000 105 14 H 1S 0.00020 -0.00018 0.00000 0.00000 0.00000 106 2S 0.00072 -0.00110 -0.00002 0.00005 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00002 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00051 -0.00014 0.00000 0.00000 0.00000 110 2PY 0.00001 -0.00002 0.00000 0.00000 0.00000 111 2PZ 0.00004 0.00020 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00021 -0.00001 0.00000 0.00001 113 3PX 0.00282 -0.00096 -0.00001 -0.00001 0.00003 114 3PY 0.00000 -0.00014 -0.00001 0.00000 0.00000 115 3PZ 0.00017 0.00122 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00004 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 126 2PX -0.00001 -0.00019 0.00001 0.00000 0.00000 127 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 129 3S 0.00000 0.00006 -0.00004 0.00001 0.00001 130 3PX -0.00002 -0.00044 0.00027 -0.00003 -0.00001 131 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00051 0.00003 0.00000 0.00000 133 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 140 2S 0.00001 -0.00021 0.00000 0.00000 0.00000 141 19 O 1S -0.00014 0.00000 0.00000 0.00000 0.00000 142 2S 0.00149 0.00019 0.00000 0.00000 0.00000 143 2PX 0.00014 -0.00032 0.00000 0.00001 0.00000 144 2PY -0.00410 0.00089 0.00000 0.00002 0.00000 145 2PZ -0.00146 -0.00037 0.00000 0.00000 0.00000 146 3S 0.01200 -0.00278 -0.00009 0.00013 0.00004 147 3PX 0.00131 -0.00172 -0.00002 0.00012 0.00008 148 3PY -0.00971 0.00219 -0.00010 0.00036 0.00002 149 3PZ -0.00488 -0.00289 0.00004 0.00004 -0.00004 150 4XX -0.00029 0.00020 0.00000 0.00000 0.00000 151 4YY -0.00055 0.00016 0.00000 0.00000 0.00000 152 4ZZ -0.00014 -0.00003 0.00000 0.00000 0.00000 153 4XY 0.00009 -0.00001 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00024 0.00040 -0.00006 0.00001 0.00000 157 2S 0.00272 -0.00507 0.00138 -0.00019 0.00007 158 2PX 0.00088 0.00353 -0.00096 -0.00048 0.00157 159 2PY 0.00415 0.00004 0.00096 0.00017 0.00023 160 2PZ 0.00111 -0.00136 0.00397 -0.00031 -0.00055 161 3S 0.00116 -0.01270 0.00244 -0.00007 -0.00012 162 3PX 0.00035 0.00188 -0.00195 -0.00143 0.00390 163 3PY 0.01064 0.00017 0.00147 -0.00054 0.00045 164 3PZ 0.00219 -0.00724 0.00627 -0.00099 -0.00197 165 4XX 0.00059 0.00141 -0.00007 -0.00001 0.00008 166 4YY -0.00021 0.00012 0.00010 -0.00004 0.00002 167 4ZZ 0.00015 -0.00059 -0.00001 0.00001 -0.00001 168 4XY 0.00021 0.00007 -0.00005 0.00001 0.00004 169 4XZ 0.00003 0.00008 0.00003 -0.00003 -0.00001 170 4YZ 0.00012 0.00001 0.00016 0.00000 -0.00003 171 21 C 1S 0.00007 0.00002 0.00000 0.00000 0.00000 172 2S -0.00102 0.00026 0.00001 -0.00001 0.00002 173 2PX -0.00012 -0.00122 0.00005 -0.00002 0.00006 174 2PY -0.00078 -0.00112 0.00000 0.00000 0.00003 175 2PZ -0.00017 0.00021 0.00004 -0.00002 0.00003 176 3S -0.00286 0.00277 -0.00004 -0.00010 0.00015 177 3PX -0.00046 -0.00117 -0.00001 -0.00015 0.00042 178 3PY -0.00035 -0.00109 -0.00017 0.00003 0.00009 179 3PZ -0.00134 0.00048 0.00044 -0.00013 -0.00008 180 4XX 0.00003 0.00020 -0.00001 0.00000 0.00001 181 4YY 0.00006 -0.00032 0.00000 0.00000 0.00000 182 4ZZ -0.00012 0.00017 0.00001 0.00000 -0.00001 183 4XY -0.00004 -0.00003 0.00000 0.00000 0.00001 184 4XZ 0.00002 0.00001 0.00001 0.00000 0.00000 185 4YZ -0.00005 -0.00004 0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 187 2S 0.00032 -0.00042 -0.00009 0.00001 0.00003 188 23 H 1S -0.00008 0.00018 0.00000 0.00000 0.00000 189 2S -0.00054 0.00259 0.00009 0.00000 -0.00016 81 82 83 84 85 81 4XY 0.00146 82 4XZ 0.00000 0.00147 83 4YZ 0.00000 0.00000 0.00192 84 10 H 1S 0.00041 0.00023 0.00377 0.21549 85 2S 0.00010 0.00003 0.00064 0.10062 0.12396 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00024 87 2S 0.00000 0.00000 0.00000 -0.00020 -0.00382 88 2PX 0.00205 0.00000 0.00000 -0.00001 -0.00027 89 2PY 0.00000 0.00000 0.00000 -0.00045 -0.00594 90 2PZ 0.00000 0.00000 0.00234 0.00000 -0.00030 91 3S 0.00000 0.00000 0.00000 -0.00418 -0.01561 92 3PX 0.00113 0.00000 0.00000 0.00003 -0.00006 93 3PY 0.00000 0.00000 0.00000 -0.00397 -0.00811 94 3PZ 0.00000 0.00000 0.00113 -0.00012 0.00007 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00023 96 4YY 0.00000 0.00000 0.00000 0.00001 -0.00027 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00027 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 100 4YZ 0.00000 0.00000 -0.00018 0.00004 0.00022 101 12 H 1S 0.00000 0.00000 0.00004 0.00000 -0.00015 102 2S 0.00001 0.00001 0.00022 -0.00015 0.00011 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 106 2S 0.00000 0.00000 0.00001 -0.00011 -0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00011 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 112 3S 0.00000 0.00000 0.00000 0.00002 0.00017 113 3PX -0.00001 -0.00001 0.00000 0.00006 0.00120 114 3PY 0.00000 0.00000 0.00000 0.00002 0.00023 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 126 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00048 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 128 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 129 3S 0.00000 0.00000 0.00000 -0.00008 -0.00017 130 3PX 0.00000 0.00002 0.00000 -0.00081 -0.00194 131 3PY -0.00002 0.00000 0.00000 0.00003 0.00021 132 3PZ 0.00000 -0.00001 0.00000 -0.00026 -0.00063 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 136 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 140 2S 0.00000 0.00000 0.00000 0.00000 0.00027 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00003 143 2PX 0.00001 0.00000 0.00001 0.00000 0.00010 144 2PY 0.00001 0.00000 0.00001 0.00000 0.00014 145 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 146 3S 0.00003 -0.00003 0.00000 0.00001 0.00029 147 3PX 0.00007 0.00000 0.00007 0.00002 0.00085 148 3PY 0.00013 -0.00004 0.00009 0.00003 0.00122 149 3PZ 0.00004 0.00000 -0.00001 0.00000 -0.00018 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00001 0.00000 0.00000 0.00000 0.00002 152 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 156 20 O 1S -0.00005 -0.00008 -0.00003 0.00000 0.00016 157 2S 0.00089 0.00157 0.00056 -0.00006 -0.00225 158 2PX 0.00038 0.00289 0.00116 -0.00004 -0.00058 159 2PY 0.00025 0.00116 0.00016 -0.00001 -0.00012 160 2PZ 0.00125 0.00026 -0.00003 -0.00014 -0.00325 161 3S 0.00096 0.00101 0.00085 -0.00308 -0.01369 162 3PX 0.00001 0.00088 0.00071 -0.00017 0.00034 163 3PY 0.00071 0.00077 0.00045 -0.00010 -0.00030 164 3PZ 0.00073 -0.00001 0.00002 -0.00288 -0.01157 165 4XX 0.00004 0.00005 -0.00001 0.00003 0.00011 166 4YY 0.00002 0.00009 0.00001 0.00000 0.00015 167 4ZZ 0.00000 -0.00002 -0.00001 0.00008 0.00047 168 4XY 0.00000 0.00013 -0.00003 0.00001 0.00002 169 4XZ 0.00003 0.00005 0.00000 0.00006 0.00007 170 4YZ -0.00002 0.00001 0.00000 0.00001 0.00004 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00001 0.00002 0.00000 0.00020 173 2PX 0.00004 0.00006 0.00004 0.00000 0.00020 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00017 175 2PZ 0.00004 0.00005 0.00002 0.00000 0.00029 176 3S 0.00005 -0.00005 0.00008 0.00014 0.00131 177 3PX 0.00005 0.00006 0.00006 0.00015 0.00123 178 3PY -0.00007 -0.00006 -0.00006 0.00018 0.00115 179 3PZ 0.00002 -0.00001 0.00004 0.00008 0.00056 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 183 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 -0.00001 0.00000 0.00008 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S -0.00001 -0.00003 0.00001 -0.00001 -0.00038 86 87 88 89 90 86 11 C 1S 2.05255 87 2S -0.01389 0.33288 88 2PX 0.00000 0.00000 0.34619 89 2PY 0.00000 0.00000 0.00000 0.43072 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.37880 91 3S -0.03170 0.22133 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.09507 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.07005 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.09297 95 4XX -0.00093 -0.00929 0.00000 0.00000 0.00000 96 4YY -0.00136 -0.00072 0.00000 0.00000 0.00000 97 4ZZ -0.00124 -0.00292 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00236 0.03823 0.00580 0.03856 0.05487 102 2S -0.00192 0.02241 0.00246 0.02223 0.03131 103 13 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 104 2S 0.00001 -0.00009 -0.00061 -0.00045 -0.00017 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00001 0.00004 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 109 2PX 0.00000 -0.00002 -0.00008 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00029 0.00030 0.00000 -0.00001 113 3PX 0.00006 -0.00143 -0.00169 -0.00001 -0.00008 114 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 115 3PZ 0.00000 -0.00004 -0.00016 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00009 0.00001 -0.00001 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00000 0.00003 -0.00037 0.00000 -0.00002 130 3PX 0.00002 -0.00038 -0.00238 0.00019 -0.00018 131 3PY 0.00000 -0.00004 -0.00037 -0.00001 -0.00002 132 3PZ 0.00000 -0.00003 -0.00012 0.00002 0.00015 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 -0.00006 -0.00048 -0.00006 -0.00028 142 2S -0.00002 0.00104 0.00849 0.00171 0.00516 143 2PX -0.00024 0.01219 0.01591 0.00660 0.01964 144 2PY -0.00005 0.00218 0.00601 -0.00067 0.00300 145 2PZ -0.00011 0.00477 0.01887 0.00318 0.00253 146 3S 0.00061 -0.00735 0.01469 -0.00371 0.00746 147 3PX -0.00226 0.02343 0.01030 0.00755 0.02077 148 3PY -0.00071 0.00625 0.00941 -0.00375 0.00481 149 3PZ -0.00096 0.00742 0.01889 0.00399 -0.00207 150 4XX -0.00009 0.00127 -0.00098 0.00104 0.00161 151 4YY -0.00001 0.00012 0.00061 0.00000 0.00028 152 4ZZ -0.00001 0.00009 0.00030 0.00043 -0.00046 153 4XY -0.00008 0.00087 0.00084 0.00020 0.00115 154 4XZ -0.00015 0.00130 0.00071 0.00034 -0.00008 155 4YZ -0.00004 0.00036 0.00123 0.00018 0.00005 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 158 2PX 0.00000 -0.00005 0.00010 -0.00012 -0.00007 159 2PY 0.00000 -0.00016 -0.00010 -0.00034 -0.00004 160 2PZ 0.00000 0.00000 -0.00008 -0.00014 0.00002 161 3S -0.00001 -0.00015 -0.00043 0.00138 -0.00129 162 3PX 0.00004 -0.00104 0.00070 -0.00111 -0.00130 163 3PY 0.00011 -0.00329 -0.00122 -0.00346 -0.00068 164 3PZ -0.00001 0.00015 -0.00130 -0.00196 -0.00025 165 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00002 166 4YY 0.00000 -0.00003 -0.00001 -0.00005 0.00001 167 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 168 4XY 0.00000 0.00002 0.00002 0.00012 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00002 0.00002 0.00007 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00016 -0.00030 -0.00018 -0.00012 173 2PX 0.00000 -0.00038 -0.00036 -0.00014 -0.00041 174 2PY 0.00000 -0.00003 -0.00032 0.00000 -0.00029 175 2PZ 0.00000 -0.00024 -0.00061 -0.00016 -0.00003 176 3S 0.00009 -0.00098 -0.00291 -0.00150 -0.00044 177 3PX 0.00018 -0.00203 -0.00095 -0.00093 -0.00124 178 3PY 0.00001 -0.00026 -0.00173 -0.00001 -0.00153 179 3PZ 0.00012 -0.00154 -0.00361 -0.00101 0.00036 180 4XX 0.00000 0.00004 0.00011 -0.00001 0.00010 181 4YY 0.00000 -0.00002 -0.00006 0.00000 -0.00004 182 4ZZ 0.00000 0.00001 0.00007 -0.00001 0.00003 183 4XY 0.00000 0.00002 0.00000 0.00000 0.00004 184 4XZ 0.00000 0.00001 0.00009 0.00000 0.00004 185 4YZ 0.00000 0.00000 0.00004 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00017 0.00068 0.00002 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00009 -0.00002 -0.00002 0.00051 91 92 93 94 95 91 3S 0.30237 92 3PX 0.00000 0.10750 93 3PY 0.00000 0.00000 0.05313 94 3PZ 0.00000 0.00000 0.00000 0.09327 95 4XX -0.00699 0.00000 0.00000 0.00000 0.00284 96 4YY -0.00001 0.00000 0.00000 0.00000 -0.00027 97 4ZZ -0.00198 0.00000 0.00000 0.00000 -0.00019 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.05282 0.00177 0.01253 0.02524 -0.00145 102 2S 0.03771 -0.00039 0.01032 0.02355 -0.00256 103 13 H 1S -0.00055 -0.00060 0.00020 -0.00018 0.00000 104 2S -0.00322 -0.00284 0.00072 -0.00110 -0.00002 105 14 H 1S 0.00001 -0.00001 0.00003 0.00000 0.00000 106 2S 0.00040 0.00008 0.00045 0.00007 0.00000 107 15 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 108 2S -0.00022 -0.00065 0.00000 -0.00006 0.00000 109 2PX -0.00141 -0.00046 -0.00001 -0.00019 0.00001 110 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 2PZ -0.00006 0.00001 0.00000 -0.00011 0.00000 112 3S -0.00022 0.00035 0.00000 0.00006 -0.00004 113 3PX -0.00786 -0.00257 -0.00002 -0.00044 0.00027 114 3PY 0.00001 0.00001 -0.00005 0.00000 0.00000 115 3PZ -0.00039 -0.00020 0.00000 0.00051 0.00003 116 4XX 0.00005 0.00034 0.00000 0.00003 0.00000 117 4YY -0.00002 -0.00007 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00009 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00001 0.00001 0.00000 -0.00002 0.00000 123 2S 0.00027 0.00048 0.00001 -0.00021 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00005 -0.00017 -0.00002 0.00000 0.00000 126 2PX -0.00055 -0.00188 0.00051 -0.00014 0.00000 127 2PY -0.00007 -0.00021 0.00001 -0.00002 0.00000 128 2PZ -0.00003 -0.00012 0.00004 0.00020 0.00000 129 3S -0.00076 -0.00191 -0.00001 -0.00020 -0.00001 130 3PX -0.00413 -0.00956 0.00282 -0.00096 -0.00001 131 3PY -0.00081 -0.00165 0.00000 -0.00014 -0.00001 132 3PZ -0.00023 -0.00061 0.00017 0.00122 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 -0.00001 0.00001 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00007 -0.00003 -0.00001 0.00004 0.00000 141 19 O 1S 0.00128 0.00012 -0.00024 0.00040 -0.00006 142 2S -0.01941 -0.00292 0.00272 -0.00507 0.00138 143 2PX 0.00361 0.00059 0.00087 0.00354 -0.00096 144 2PY 0.00274 -0.00034 0.00416 0.00004 0.00096 145 2PZ 0.00548 0.00691 0.00110 -0.00136 0.00397 146 3S -0.06778 -0.00104 0.00117 -0.01270 0.00244 147 3PX 0.00145 -0.00163 0.00035 0.00188 -0.00195 148 3PY 0.00725 -0.00035 0.01064 0.00017 0.00147 149 3PZ 0.01220 0.00729 0.00218 -0.00724 0.00627 150 4XX 0.00209 -0.00128 0.00059 0.00141 -0.00007 151 4YY 0.00064 0.00000 -0.00021 0.00012 0.00010 152 4ZZ 0.00073 0.00114 0.00015 -0.00059 -0.00001 153 4XY 0.00019 0.00001 0.00021 0.00007 -0.00005 154 4XZ 0.00037 0.00001 0.00003 0.00008 0.00003 155 4YZ 0.00012 0.00021 0.00012 0.00001 0.00016 156 20 O 1S -0.00011 0.00000 -0.00014 0.00000 0.00000 157 2S 0.00175 -0.00001 0.00149 0.00019 0.00000 158 2PX -0.00098 0.00024 0.00014 -0.00032 0.00000 159 2PY -0.00391 0.00057 -0.00411 0.00089 0.00000 160 2PZ 0.00032 -0.00091 -0.00146 -0.00037 0.00000 161 3S 0.01001 0.00118 0.01200 -0.00278 -0.00009 162 3PX -0.00459 -0.00122 0.00131 -0.00172 -0.00002 163 3PY -0.01562 0.00190 -0.00972 0.00219 -0.00010 164 3PZ 0.00201 -0.00340 -0.00487 -0.00289 0.00004 165 4XX 0.00008 -0.00011 -0.00029 0.00020 0.00000 166 4YY -0.00056 -0.00001 -0.00055 0.00016 0.00000 167 4ZZ -0.00011 0.00004 -0.00014 -0.00003 0.00000 168 4XY -0.00004 0.00001 0.00009 -0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00002 0.00002 0.00002 0.00000 0.00000 171 21 C 1S 0.00006 0.00014 0.00007 0.00002 0.00000 172 2S -0.00090 -0.00167 -0.00102 0.00026 0.00001 173 2PX -0.00264 -0.00116 -0.00012 -0.00122 0.00005 174 2PY 0.00040 -0.00157 -0.00078 -0.00112 0.00000 175 2PZ -0.00187 -0.00288 -0.00017 0.00021 0.00004 176 3S 0.00149 -0.00488 -0.00286 0.00277 -0.00004 177 3PX -0.00468 -0.00073 -0.00046 -0.00116 -0.00001 178 3PY 0.00071 -0.00141 -0.00035 -0.00109 -0.00017 179 3PZ -0.00045 -0.00620 -0.00134 0.00048 0.00044 180 4XX 0.00003 0.00036 0.00003 0.00020 -0.00001 181 4YY -0.00023 -0.00041 0.00006 -0.00032 0.00000 182 4ZZ 0.00025 0.00021 -0.00012 0.00017 0.00001 183 4XY 0.00002 -0.00009 -0.00004 -0.00003 0.00000 184 4XZ -0.00010 0.00005 0.00002 0.00001 0.00001 185 4YZ 0.00000 0.00002 -0.00005 -0.00004 0.00001 186 22 H 1S 0.00006 0.00030 0.00000 0.00004 0.00000 187 2S -0.00031 0.00313 0.00032 -0.00042 -0.00009 188 23 H 1S 0.00021 0.00010 -0.00008 0.00018 0.00000 189 2S 0.00239 -0.00042 -0.00054 0.00259 0.00009 96 97 98 99 100 96 4YY 0.00124 97 4ZZ -0.00008 0.00166 98 4XY 0.00000 0.00000 0.00146 99 4XZ 0.00000 0.00000 0.00000 0.00147 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 101 12 H 1S -0.00033 0.00234 0.00041 0.00023 0.00377 102 2S -0.00044 0.00314 0.00010 0.00003 0.00064 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00001 0.00000 0.00000 0.00000 113 3PX -0.00003 -0.00001 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S 0.00000 0.00001 0.00000 0.00000 0.00000 130 3PX -0.00001 0.00003 -0.00001 -0.00001 0.00000 131 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00001 0.00000 -0.00005 -0.00008 -0.00003 142 2S -0.00019 0.00007 0.00089 0.00157 0.00055 143 2PX -0.00048 0.00157 0.00038 0.00289 0.00116 144 2PY 0.00017 0.00023 0.00025 0.00115 0.00016 145 2PZ -0.00031 -0.00055 0.00125 0.00026 -0.00003 146 3S -0.00007 -0.00012 0.00096 0.00101 0.00085 147 3PX -0.00143 0.00390 0.00001 0.00088 0.00070 148 3PY -0.00054 0.00045 0.00071 0.00076 0.00045 149 3PZ -0.00099 -0.00197 0.00073 -0.00001 0.00002 150 4XX -0.00001 0.00008 0.00004 0.00005 -0.00001 151 4YY -0.00004 0.00002 0.00002 0.00009 0.00001 152 4ZZ 0.00001 -0.00001 0.00000 -0.00002 -0.00001 153 4XY 0.00001 0.00004 0.00000 0.00013 -0.00003 154 4XZ -0.00003 -0.00001 0.00003 0.00005 0.00000 155 4YZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 159 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 160 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 161 3S 0.00013 0.00004 0.00003 -0.00003 0.00000 162 3PX 0.00012 0.00008 0.00007 0.00000 0.00007 163 3PY 0.00036 0.00002 0.00013 -0.00004 0.00009 164 3PZ 0.00004 -0.00004 0.00004 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00002 0.00002 0.00001 0.00002 173 2PX -0.00002 0.00006 0.00004 0.00006 0.00004 174 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 175 2PZ -0.00002 0.00003 0.00004 0.00005 0.00002 176 3S -0.00010 0.00015 0.00005 -0.00005 0.00008 177 3PX -0.00015 0.00042 0.00005 0.00006 0.00006 178 3PY 0.00003 0.00009 -0.00007 -0.00006 -0.00006 179 3PZ -0.00013 -0.00008 0.00002 -0.00001 0.00004 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 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 0.00003 0.00000 0.00001 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00016 -0.00001 -0.00003 0.00001 101 102 103 104 105 101 12 H 1S 0.21549 102 2S 0.10062 0.12396 103 13 H 1S 0.00000 -0.00011 0.21714 104 2S -0.00011 -0.00016 0.11577 0.16496 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21714 106 2S 0.00000 -0.00003 0.00000 0.00000 0.11577 107 15 C 1S 0.00000 0.00000 0.00000 0.00019 0.00000 108 2S 0.00000 -0.00003 -0.00019 -0.00267 0.00000 109 2PX -0.00001 -0.00048 -0.00019 -0.00255 0.00000 110 2PY 0.00000 0.00002 -0.00047 -0.00651 0.00000 111 2PZ 0.00000 -0.00005 -0.00007 -0.00039 0.00000 112 3S -0.00007 -0.00017 -0.00450 -0.01535 0.00015 113 3PX -0.00081 -0.00194 -0.00158 -0.00582 0.00000 114 3PY 0.00003 0.00021 -0.00036 -0.00203 0.00033 115 3PZ -0.00026 -0.00063 -0.00043 -0.00017 0.00000 116 4XX 0.00000 -0.00004 -0.00001 -0.00026 0.00000 117 4YY 0.00000 0.00000 0.00009 0.00097 0.00000 118 4ZZ 0.00000 0.00002 -0.00001 -0.00025 0.00000 119 4XY 0.00000 -0.00001 0.00004 0.00009 0.00000 120 4XZ 0.00000 0.00000 -0.00001 -0.00008 0.00000 121 4YZ 0.00000 0.00000 0.00002 0.00008 0.00000 122 16 H 1S 0.00000 0.00003 -0.00001 -0.00105 0.00000 123 2S 0.00000 0.00027 -0.00104 -0.00590 0.00000 124 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00013 -0.00019 126 2PX 0.00000 0.00011 0.00000 0.00003 -0.00019 127 2PY 0.00000 0.00000 0.00000 0.00051 -0.00048 128 2PZ 0.00000 0.00003 0.00000 0.00001 -0.00007 129 3S 0.00002 0.00017 0.00015 0.00219 -0.00450 130 3PX 0.00006 0.00120 0.00000 0.00018 -0.00158 131 3PY 0.00002 0.00023 0.00033 0.00392 -0.00036 132 3PZ 0.00000 0.00027 0.00000 -0.00004 -0.00043 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4YY 0.00000 0.00000 0.00000 -0.00001 0.00009 135 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 136 4XY 0.00000 0.00000 0.00000 -0.00001 0.00004 137 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 0.00002 0.00000 -0.00014 -0.00104 141 19 O 1S 0.00000 0.00016 0.00000 0.00000 0.00000 142 2S -0.00006 -0.00225 0.00000 0.00002 0.00000 143 2PX -0.00004 -0.00058 0.00000 0.00000 0.00000 144 2PY -0.00001 -0.00012 0.00000 0.00002 0.00000 145 2PZ -0.00014 -0.00325 0.00000 0.00000 0.00000 146 3S -0.00308 -0.01369 0.00000 0.00026 0.00000 147 3PX -0.00017 0.00033 0.00000 0.00011 0.00000 148 3PY -0.00010 -0.00030 0.00000 0.00012 0.00000 149 3PZ -0.00288 -0.01157 0.00000 0.00001 0.00000 150 4XX 0.00003 0.00011 0.00000 -0.00001 0.00000 151 4YY 0.00000 0.00015 0.00000 0.00000 0.00000 152 4ZZ 0.00008 0.00047 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 154 4XZ 0.00006 0.00007 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 161 3S 0.00001 0.00029 0.00000 0.00000 0.00000 162 3PX 0.00002 0.00085 0.00000 -0.00001 0.00000 163 3PY 0.00003 0.00122 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00020 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00029 0.00000 0.00000 0.00000 176 3S 0.00014 0.00131 0.00000 -0.00001 0.00000 177 3PX 0.00015 0.00123 0.00000 -0.00001 0.00000 178 3PY 0.00019 0.00115 0.00000 -0.00001 0.00000 179 3PZ 0.00008 0.00056 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00008 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00038 0.00000 0.00001 0.00000 106 107 108 109 110 106 2S 0.16496 107 15 C 1S 0.00000 2.05271 108 2S 0.00013 -0.01361 0.32496 109 2PX 0.00003 0.00000 0.00000 0.36896 110 2PY 0.00051 0.00000 0.00000 0.00000 0.41336 111 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00219 -0.02960 0.20115 0.00000 0.00000 113 3PX 0.00018 0.00000 0.00000 0.10336 0.00000 114 3PY 0.00392 0.00000 0.00000 0.00000 0.07886 115 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00113 -0.00672 0.00000 0.00000 117 4YY -0.00001 -0.00134 -0.00218 0.00000 0.00000 118 4ZZ -0.00001 -0.00127 -0.00380 0.00000 0.00000 119 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00198 0.03084 0.02436 0.02408 123 2S -0.00014 -0.00120 0.01190 0.01601 0.01557 124 17 C 1S 0.00019 0.00000 -0.00047 0.00000 -0.00258 125 2S -0.00267 -0.00047 0.00970 0.00000 0.04009 126 2PX -0.00255 0.00000 0.00000 0.01117 0.00000 127 2PY -0.00651 -0.00258 0.04009 0.00000 0.09682 128 2PZ -0.00039 0.00000 0.00000 0.00000 0.00000 129 3S -0.01535 -0.00027 0.01148 0.00000 0.03098 130 3PX -0.00582 0.00000 0.00000 0.01910 0.00000 131 3PY -0.00203 -0.00172 0.02369 0.00000 0.01764 132 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 133 4XX -0.00025 0.00000 -0.00042 0.00000 -0.00106 134 4YY 0.00097 -0.00026 0.00362 0.00000 0.00223 135 4ZZ -0.00025 0.00000 -0.00047 0.00000 -0.00112 136 4XY 0.00009 0.00000 0.00000 0.00201 0.00000 137 4XZ -0.00008 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00008 0.00000 0.00000 0.00000 0.00000 139 18 H 1S -0.00105 0.00000 -0.00017 -0.00007 -0.00057 140 2S -0.00590 0.00019 -0.00265 -0.00091 -0.00839 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00026 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00011 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00012 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 165 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00000 0.00000 0.00000 0.00000 177 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 0.39023 112 3S 0.00000 0.25009 113 3PX 0.00000 0.00000 0.12000 114 3PY 0.00000 0.00000 0.00000 0.06236 115 3PZ 0.09567 0.00000 0.00000 0.00000 0.09328 116 4XX 0.00000 -0.00354 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00196 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00155 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.04946 0.04347 0.00828 0.01002 0.02191 123 2S 0.03423 0.03825 0.00516 0.00741 0.02134 124 17 C 1S 0.00000 -0.00027 0.00000 -0.00172 0.00000 125 2S 0.00000 0.01148 0.00000 0.02369 0.00000 126 2PX 0.00000 0.00000 0.01910 0.00000 0.00000 127 2PY 0.00000 0.03097 0.00000 0.01763 0.00000 128 2PZ 0.00839 0.00000 0.00000 0.00000 0.01655 129 3S 0.00000 -0.00964 0.00000 0.00844 0.00000 130 3PX 0.00000 0.00000 0.02602 0.00000 0.00000 131 3PY 0.00000 0.00843 0.00000 0.00145 0.00000 132 3PZ 0.01655 0.00000 0.00000 0.00000 0.02466 133 4XX 0.00000 -0.00148 0.00000 -0.00163 0.00000 134 4YY 0.00000 0.00401 0.00000 0.00113 0.00000 135 4ZZ 0.00000 -0.00135 0.00000 -0.00110 0.00000 136 4XY 0.00000 0.00000 0.00097 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00210 0.00000 0.00000 0.00000 0.00084 139 18 H 1S -0.00007 -0.00417 0.00012 -0.00334 0.00019 140 2S -0.00153 -0.01700 0.00059 -0.01421 -0.00034 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00024 0.00001 -0.00003 147 3PX 0.00000 0.00008 0.00030 0.00004 0.00002 148 3PY 0.00000 -0.00002 -0.00003 0.00001 0.00000 149 3PZ 0.00000 -0.00003 -0.00005 0.00000 0.00003 150 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00002 0.00006 0.00001 0.00000 162 3PX 0.00000 0.00004 0.00032 0.00005 -0.00003 163 3PY 0.00000 0.00001 0.00002 0.00000 0.00001 164 3PZ 0.00000 0.00000 -0.00004 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00004 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00003 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00005 0.00000 0.00001 116 117 118 119 120 116 4XX 0.00092 117 4YY -0.00008 0.00114 118 4ZZ 0.00007 -0.00006 0.00089 119 4XY 0.00000 0.00000 0.00000 0.00095 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00039 -0.00082 0.00160 0.00114 0.00172 123 2S 0.00025 -0.00134 0.00254 0.00027 0.00030 124 17 C 1S 0.00000 -0.00026 0.00000 0.00000 0.00000 125 2S -0.00042 0.00362 -0.00047 0.00000 0.00000 126 2PX 0.00000 0.00000 0.00000 0.00201 0.00000 127 2PY -0.00106 0.00223 -0.00112 0.00000 0.00000 128 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 3S -0.00148 0.00401 -0.00135 0.00000 0.00000 130 3PX 0.00000 0.00000 0.00000 0.00097 0.00000 131 3PY -0.00163 0.00113 -0.00110 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XX 0.00001 -0.00004 0.00001 0.00000 0.00000 134 4YY -0.00004 -0.00008 -0.00004 0.00000 0.00000 135 4ZZ 0.00001 -0.00004 0.00002 0.00000 0.00000 136 4XY 0.00000 0.00000 0.00000 -0.00012 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00002 0.00000 0.00003 0.00000 140 2S 0.00011 -0.00017 0.00014 0.00012 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 121 122 123 124 125 121 4YZ 0.00117 122 16 H 1S 0.00226 0.21693 123 2S 0.00052 0.11783 0.17164 124 17 C 1S 0.00000 0.00000 0.00019 2.05271 125 2S 0.00000 -0.00017 -0.00265 -0.01361 0.32496 126 2PX 0.00000 -0.00007 -0.00091 0.00000 0.00000 127 2PY 0.00000 -0.00057 -0.00840 0.00000 0.00000 128 2PZ 0.00210 -0.00007 -0.00152 0.00000 0.00000 129 3S 0.00000 -0.00417 -0.01700 -0.02960 0.20116 130 3PX 0.00000 0.00012 0.00059 0.00000 0.00000 131 3PY 0.00000 -0.00334 -0.01421 0.00000 0.00000 132 3PZ 0.00084 0.00019 -0.00033 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00011 -0.00113 -0.00673 134 4YY 0.00000 0.00002 -0.00017 -0.00134 -0.00219 135 4ZZ 0.00000 0.00000 0.00014 -0.00127 -0.00379 136 4XY 0.00000 0.00003 0.00012 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ -0.00022 0.00005 0.00026 0.00000 0.00000 139 18 H 1S 0.00005 -0.00001 -0.00093 -0.00198 0.03084 140 2S 0.00026 -0.00093 -0.00553 -0.00120 0.01190 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 126 127 128 129 130 126 2PX 0.36896 127 2PY 0.00000 0.41336 128 2PZ 0.00000 0.00000 0.39023 129 3S 0.00000 0.00000 0.00000 0.25010 130 3PX 0.10336 0.00000 0.00000 0.00000 0.12001 131 3PY 0.00000 0.07887 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.09566 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00354 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00196 0.00000 135 4ZZ 0.00000 0.00000 0.00000 -0.00154 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.02435 0.02403 0.04951 0.04347 0.00828 140 2S 0.01601 0.01554 0.03427 0.03825 0.00516 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00002 0.00006 147 3PX 0.00000 0.00000 0.00000 0.00004 0.00032 148 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00024 162 3PX 0.00001 0.00000 0.00000 0.00008 0.00030 163 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00003 164 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 -0.00001 -0.00004 177 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 131 132 133 134 135 131 3PY 0.06237 132 3PZ 0.00000 0.09326 133 4XX 0.00000 0.00000 0.00092 134 4YY 0.00000 0.00000 -0.00008 0.00114 135 4ZZ 0.00000 0.00000 0.00007 -0.00006 0.00089 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.01000 0.02193 -0.00039 -0.00082 0.00160 140 2S 0.00739 0.02135 0.00026 -0.00135 0.00254 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00005 -0.00003 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 -0.00003 0.00000 0.00000 0.00000 162 3PX 0.00004 0.00002 0.00000 0.00000 0.00000 163 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 136 137 138 139 140 136 4XY 0.00095 137 4XZ 0.00000 0.00067 138 4YZ 0.00000 0.00000 0.00117 139 18 H 1S 0.00113 0.00172 0.00226 0.21693 140 2S 0.00027 0.00030 0.00052 0.11783 0.17164 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 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 0.00000 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 141 142 143 144 145 141 19 O 1S 2.07557 142 2S -0.04159 0.50359 143 2PX 0.00000 0.00000 0.64790 144 2PY 0.00000 0.00000 0.00000 0.66559 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.71654 146 3S -0.04102 0.45246 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21180 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.23212 150 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 152 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00009 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00039 0.00000 -0.00113 0.00000 162 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 163 3PY 0.00002 -0.00063 0.00000 -0.00629 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01257 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00933 0.02344 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00262 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 146 147 148 149 150 146 3S 0.75617 147 3PX 0.00000 0.26577 148 3PY 0.00000 0.00000 0.26977 149 3PZ 0.00000 0.00000 0.00000 0.30853 150 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 151 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 152 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 157 2S 0.00039 0.00000 -0.00063 0.00000 0.00000 158 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 159 2PY -0.00113 0.00000 -0.00630 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00014 0.00000 161 3S 0.00661 0.00000 -0.00516 0.00000 -0.00002 162 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 163 3PY -0.00516 0.00000 -0.02518 0.00000 -0.00006 164 3PZ 0.00000 0.00000 0.00000 0.00163 0.00000 165 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00002 0.00000 -0.00005 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00324 0.02933 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01401 0.00122 -0.00008 174 2PY 0.00788 0.00862 0.01972 0.01197 -0.00038 175 2PZ 0.00307 0.00159 0.01545 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00042 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00313 0.00455 -0.00009 0.00761 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00220 -0.02177 -0.00267 0.00434 0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00584 0.00419 -0.00312 -0.03003 -0.00022 151 152 153 154 155 151 4YY 0.00294 152 4ZZ -0.00008 0.00079 153 4XY 0.00000 0.00000 0.00161 154 4XZ 0.00000 0.00000 0.00000 0.00045 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00002 -0.00005 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 156 157 158 159 160 156 20 O 1S 2.07557 157 2S -0.04159 0.50359 158 2PX 0.00000 0.00000 0.64790 159 2PY 0.00000 0.00000 0.00000 0.66563 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.71650 161 3S -0.04102 0.45245 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.20361 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21182 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23210 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 167 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00252 0.01256 0.00249 173 2PX -0.00012 0.00238 -0.00015 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02340 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01135 -0.00004 176 3S 0.00106 -0.01601 0.00166 0.00999 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00177 178 3PY -0.00015 0.00067 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00254 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00032 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00002 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00100 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00756 161 162 163 164 165 161 3S 0.75617 162 3PX 0.00000 0.26577 163 3PY 0.00000 0.00000 0.26982 164 3PZ 0.00000 0.00000 0.00000 0.30849 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00288 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01968 0.01198 -0.00038 175 2PZ 0.00308 0.00160 0.01546 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02199 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00233 -0.00032 178 3PY -0.00312 0.00455 -0.00009 0.00761 -0.00014 179 3PZ -0.00504 0.00431 0.00682 0.00837 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00138 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00064 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00219 -0.02178 -0.00266 0.00434 0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00585 0.00420 -0.00312 -0.03003 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00190 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04979 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29270 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42488 176 3S -0.02762 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06206 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02576 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00275 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01186 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72498 4 2PY 0.68460 5 2PZ 0.69614 6 3S 0.58935 7 3PX 0.33283 8 3PY 0.27012 9 3PZ 0.28725 10 4XX 0.00504 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00717 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61233 19 2PY 0.72535 20 2PZ 0.68248 21 3S 0.59619 22 3PX 0.32771 23 3PY 0.24311 24 3PZ 0.25791 25 4XX -0.01515 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68245 36 3S 0.59618 37 3PX 0.32769 38 3PY 0.24310 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68459 50 2PZ 0.69615 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27008 54 3PZ 0.28730 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00969 60 4YZ 0.00762 61 5 H 1S 0.53198 62 2S 0.32148 63 6 H 1S 0.52953 64 2S 0.32409 65 7 H 1S 0.53200 66 2S 0.32146 67 8 H 1S 0.52953 68 2S 0.32409 69 9 C 1S 1.99219 70 2S 0.70394 71 2PX 0.59317 72 2PY 0.75706 73 2PZ 0.65432 74 3S 0.49499 75 3PX 0.25388 76 3PY 0.17398 77 3PZ 0.26762 78 4XX -0.00743 79 4YY 0.00526 80 4ZZ -0.00002 81 4XY 0.01112 82 4XZ 0.01090 83 4YZ 0.01425 84 10 H 1S 0.52971 85 2S 0.30213 86 11 C 1S 1.99219 87 2S 0.70394 88 2PX 0.59315 89 2PY 0.75712 90 2PZ 0.65427 91 3S 0.49499 92 3PX 0.25384 93 3PY 0.17401 94 3PZ 0.26764 95 4XX -0.00742 96 4YY 0.00527 97 4ZZ -0.00003 98 4XY 0.01112 99 4XZ 0.01091 100 4YZ 0.01425 101 12 H 1S 0.52970 102 2S 0.30213 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99191 108 2S 0.70501 109 2PX 0.64894 110 2PY 0.74797 111 2PZ 0.68317 112 3S 0.50000 113 3PX 0.32199 114 3PY 0.20203 115 3PZ 0.30106 116 4XX -0.01177 117 4YY 0.00155 118 4ZZ -0.00528 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64892 127 2PY 0.74798 128 2PZ 0.68318 129 3S 0.50001 130 3PX 0.32201 131 3PY 0.20202 132 3PZ 0.30105 133 4XX -0.01177 134 4YY 0.00154 135 4ZZ -0.00527 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93696 144 2PY 0.96355 145 2PZ 1.01237 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55957 149 3PZ 0.56881 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96360 160 2PZ 1.01234 161 3S 1.00624 162 3PX 0.52122 163 3PY 0.55963 164 3PZ 0.56876 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53060 175 2PZ 0.72491 176 3S 0.45531 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54161 189 2S 0.31785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060562 0.374481 -0.033027 0.333667 0.352753 0.375822 2 C 0.374481 4.999275 -0.022713 -0.033019 -0.033808 -0.039440 3 C -0.033027 -0.022713 4.999242 0.374476 0.001389 0.002383 4 C 0.333667 -0.033019 0.374476 5.060602 -0.027671 -0.034063 5 H 0.352753 -0.033808 0.001389 -0.027671 0.605927 -0.042568 6 H 0.375822 -0.039440 0.002383 -0.034063 -0.042568 0.602094 7 H -0.027674 0.001388 -0.033818 0.352743 -0.012410 0.004406 8 H -0.034060 0.002385 -0.039430 0.375819 0.004404 -0.012447 9 C -0.004124 0.109652 -0.006322 -0.014418 -0.010498 0.002064 10 H 0.000461 -0.018630 0.001041 0.000286 0.000522 -0.000059 11 C -0.014414 -0.006324 0.109647 -0.004115 0.000554 0.000341 12 H 0.000286 0.001041 -0.018620 0.000461 -0.000050 0.000003 13 H 0.005215 0.000137 0.361912 -0.051202 -0.000156 -0.000112 14 H -0.051197 0.361914 0.000137 0.005215 -0.000668 -0.000655 15 C -0.031229 -0.043951 0.553432 -0.023513 0.001073 0.001688 16 H -0.000156 0.006078 -0.052127 0.005698 0.000017 -0.000001 17 C -0.023518 0.553421 -0.043945 -0.031237 0.003493 -0.005865 18 H 0.005698 -0.052128 0.006077 -0.000156 -0.000199 -0.000050 19 O 0.000320 -0.000388 -0.010790 -0.004494 0.000123 -0.000028 20 O -0.004489 -0.010795 -0.000389 0.000321 0.013069 0.000029 21 C -0.000448 0.000260 0.000260 -0.000448 -0.000291 -0.000014 22 H 0.000065 -0.000074 -0.000074 0.000065 0.000258 -0.000002 23 H 0.000521 0.000714 0.000715 0.000522 -0.001800 0.000088 7 8 9 10 11 12 1 C -0.027674 -0.034060 -0.004124 0.000461 -0.014414 0.000286 2 C 0.001388 0.002385 0.109652 -0.018630 -0.006324 0.001041 3 C -0.033818 -0.039430 -0.006322 0.001041 0.109647 -0.018620 4 C 0.352743 0.375819 -0.014418 0.000286 -0.004115 0.000461 5 H -0.012410 0.004404 -0.010498 0.000522 0.000554 -0.000050 6 H 0.004406 -0.012447 0.002064 -0.000059 0.000341 0.000003 7 H 0.605953 -0.042571 0.000553 -0.000050 -0.010506 0.000522 8 H -0.042571 0.602092 0.000342 0.000003 0.002064 -0.000059 9 C 0.000553 0.000342 4.923708 0.381033 0.490226 -0.042177 10 H -0.000050 0.000003 0.381033 0.540697 -0.042176 -0.000192 11 C -0.010506 0.002064 0.490226 -0.042176 4.923694 0.381029 12 H 0.000522 -0.000059 -0.042177 -0.000192 0.381029 0.540691 13 H -0.000665 -0.000657 0.001099 -0.000034 -0.008901 -0.000380 14 H -0.000156 -0.000112 -0.008904 -0.000380 0.001099 -0.000034 15 C 0.003492 -0.005862 -0.022838 0.002107 -0.016888 -0.004212 16 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 17 C 0.001074 0.001687 -0.016890 -0.004218 -0.022831 0.002106 18 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 19 O 0.013074 0.000029 -0.039179 0.002500 0.230661 -0.036732 20 O 0.000123 -0.000028 0.230656 -0.036733 -0.039183 0.002500 21 C -0.000291 -0.000014 -0.058178 0.005649 -0.058172 0.005649 22 H 0.000259 -0.000002 0.003981 0.000081 0.003984 0.000081 23 H -0.001804 0.000088 0.004890 -0.000394 0.004885 -0.000394 13 14 15 16 17 18 1 C 0.005215 -0.051197 -0.031229 -0.000156 -0.023518 0.005698 2 C 0.000137 0.361914 -0.043951 0.006078 0.553421 -0.052128 3 C 0.361912 0.000137 0.553432 -0.052127 -0.043945 0.006077 4 C -0.051202 0.005215 -0.023513 0.005698 -0.031237 -0.000156 5 H -0.000156 -0.000668 0.001073 0.000017 0.003493 -0.000199 6 H -0.000112 -0.000655 0.001688 -0.000001 -0.005865 -0.000050 7 H -0.000665 -0.000156 0.003492 -0.000199 0.001074 0.000017 8 H -0.000657 -0.000112 -0.005862 -0.000050 0.001687 -0.000001 9 C 0.001099 -0.008904 -0.022838 -0.000074 -0.016890 0.000631 10 H -0.000034 -0.000380 0.002107 0.000020 -0.004218 0.000298 11 C -0.008901 0.001099 -0.016888 0.000631 -0.022831 -0.000074 12 H -0.000380 -0.000034 -0.004212 0.000298 0.002106 0.000020 13 H 0.613638 -0.000004 -0.042417 -0.007995 0.007380 -0.000145 14 H -0.000004 0.613633 0.007380 -0.000145 -0.042418 -0.007996 15 C -0.042417 0.007380 4.906210 0.367134 0.509926 -0.051754 16 H -0.007995 -0.000145 0.367134 0.624221 -0.051755 -0.007409 17 C 0.007380 -0.042418 0.509926 -0.051755 4.906233 0.367133 18 H -0.000145 -0.007996 -0.051754 -0.007409 0.367133 0.624223 19 O 0.000523 -0.000011 0.000580 -0.000014 0.000474 0.000001 20 O -0.000011 0.000523 0.000474 0.000001 0.000580 -0.000014 21 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000009 0.000009 -0.000062 0.000000 -0.000062 0.000000 19 20 21 22 23 1 C 0.000320 -0.004489 -0.000448 0.000065 0.000521 2 C -0.000388 -0.010795 0.000260 -0.000074 0.000714 3 C -0.010790 -0.000389 0.000260 -0.000074 0.000715 4 C -0.004494 0.000321 -0.000448 0.000065 0.000522 5 H 0.000123 0.013069 -0.000291 0.000258 -0.001800 6 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 7 H 0.013074 0.000123 -0.000291 0.000259 -0.001804 8 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 9 C -0.039179 0.230656 -0.058178 0.003981 0.004890 10 H 0.002500 -0.036733 0.005649 0.000081 -0.000394 11 C 0.230661 -0.039183 -0.058172 0.003984 0.004885 12 H -0.036732 0.002500 0.005649 0.000081 -0.000394 13 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000523 -0.000038 0.000000 0.000009 15 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 16 H -0.000014 0.000001 0.000000 0.000000 0.000000 17 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 18 H 0.000001 -0.000014 0.000000 0.000000 0.000000 19 O 8.190554 -0.042487 0.255659 -0.035471 -0.050948 20 O -0.042487 8.190563 0.255660 -0.035470 -0.050951 21 C 0.255659 0.255660 4.669046 0.366227 0.360622 22 H -0.035471 -0.035470 0.366227 0.618301 -0.072754 23 H -0.050948 -0.050951 0.360622 -0.072754 0.665560 Mulliken charges: 1 1 C -0.285514 2 C -0.149476 3 C -0.149458 4 C -0.285539 5 H 0.146534 6 H 0.146383 7 H 0.146540 8 H 0.146381 9 C 0.074767 10 H 0.168167 11 C 0.074770 12 H 0.168163 13 H 0.122803 14 H 0.122805 15 C -0.110651 16 H 0.115827 17 C -0.110648 18 H 0.115826 19 O -0.473957 20 O -0.473950 21 C 0.199152 22 H 0.150530 23 H 0.140544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007403 2 C -0.026671 3 C -0.026655 4 C 0.007382 9 C 0.242934 11 C 0.242933 15 C 0.005175 17 C 0.005179 19 O -0.473957 20 O -0.473950 21 C 0.490227 APT charges: 1 1 C 0.068963 2 C 0.123505 3 C 0.123528 4 C 0.068932 5 H -0.021301 6 H -0.041898 7 H -0.021303 8 H -0.041895 9 C 0.345734 10 H 0.008160 11 C 0.345785 12 H 0.008172 13 H -0.027094 14 H -0.027091 15 C -0.099186 16 H 0.001914 17 C -0.099192 18 H 0.001910 19 O -0.678539 20 O -0.678500 21 C 0.788446 22 H -0.078343 23 H -0.070706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005764 2 C 0.096414 3 C 0.096434 4 C 0.005734 9 C 0.353894 11 C 0.353957 15 C -0.097273 17 C -0.097281 19 O -0.678539 20 O -0.678500 21 C 0.639396 Electronic spatial extent (au): = 1462.9207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2907 Y= 0.0000 Z= -0.2503 Tot= 0.3836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0628 YY= -66.2574 ZZ= -61.0972 XY= 0.0012 XZ= 2.5919 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5903 YY= -1.7849 ZZ= 3.3753 XY= 0.0012 XZ= 2.5919 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3316 YYY= -0.0037 ZZZ= -4.5904 XYY= -4.5853 XXY= 0.0044 XXZ= 2.3255 XZZ= 4.2921 YZZ= 0.0008 YYZ= -4.6299 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4025 YYYY= -454.0145 ZZZZ= -400.8259 XXXY= 0.0181 XXXZ= 25.2412 YYYX= 0.0001 YYYZ= 0.0017 ZZZX= -1.4204 ZZZY= -0.0055 XXYY= -270.3154 XXZZ= -230.4672 YYZZ= -137.0173 XXYZ= 0.0078 YYXZ= 2.4743 ZZXY= -0.0017 N-N= 6.505274165378D+02 E-N=-2.466023392505D+03 KE= 4.958568233761D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176834 29.026225 2 O -19.176827 29.026278 3 O -10.292289 15.888378 4 O -10.238601 15.880971 5 O -10.238019 15.892084 6 O -10.186435 15.890010 7 O -10.186414 15.884502 8 O -10.180374 15.882765 9 O -10.180198 15.889177 10 O -10.169362 15.876084 11 O -10.168859 15.885789 12 O -1.107169 2.296509 13 O -1.013191 2.785730 14 O -0.829090 1.400545 15 O -0.765909 1.721688 16 O -0.733702 1.473760 17 O -0.728679 1.513936 18 O -0.643752 1.895240 19 O -0.614531 1.756511 20 O -0.603992 1.457217 21 O -0.584680 1.408542 22 O -0.532373 1.336068 23 O -0.511535 1.178852 24 O -0.494182 0.996059 25 O -0.470195 1.352484 26 O -0.446710 1.573945 27 O -0.443557 1.142156 28 O -0.441038 1.574548 29 O -0.405584 1.357448 30 O -0.397902 1.212964 31 O -0.389638 1.719010 32 O -0.384153 1.292431 33 O -0.373283 1.575264 34 O -0.355253 2.366351 35 O -0.348816 1.413626 36 O -0.328585 1.797140 37 O -0.319429 1.470041 38 O -0.317080 1.391319 39 O -0.286264 1.368463 40 O -0.198005 1.279524 41 O -0.185599 1.798776 42 V -0.006989 1.479524 43 V 0.010183 1.673745 44 V 0.083780 0.940026 45 V 0.112322 0.984466 46 V 0.119135 1.769767 47 V 0.122473 1.843215 48 V 0.123155 1.000075 49 V 0.135170 1.073483 50 V 0.144240 1.535501 51 V 0.145254 1.041160 52 V 0.163945 1.653193 53 V 0.171442 1.388184 54 V 0.177644 1.367835 55 V 0.192704 1.270989 56 V 0.197780 2.353426 57 V 0.203001 1.219595 58 V 0.228878 1.314547 59 V 0.236114 1.143544 60 V 0.242714 1.412512 61 V 0.249113 1.439829 62 V 0.304394 1.683478 63 V 0.313626 1.479584 64 V 0.326612 1.752303 65 V 0.370127 2.525647 66 V 0.432160 1.929465 67 V 0.473979 1.814307 68 V 0.477973 1.842622 69 V 0.491402 1.615987 70 V 0.508293 2.036230 71 V 0.523162 2.095633 72 V 0.546531 2.522626 73 V 0.547870 1.755766 74 V 0.548665 2.108248 75 V 0.568907 2.371569 76 V 0.579342 2.171851 77 V 0.607429 2.323776 78 V 0.613347 1.950927 79 V 0.618219 1.942444 80 V 0.636304 2.358901 81 V 0.663093 2.521737 82 V 0.678632 2.531999 83 V 0.712837 2.399450 84 V 0.722927 2.418541 85 V 0.740944 2.512563 86 V 0.751902 2.579613 87 V 0.775367 2.174576 88 V 0.795745 2.393554 89 V 0.798770 2.614801 90 V 0.810703 2.533077 91 V 0.828469 2.500781 92 V 0.842082 2.285852 93 V 0.854432 2.766102 94 V 0.864514 2.706337 95 V 0.880598 2.597064 96 V 0.884441 2.489128 97 V 0.885198 2.710855 98 V 0.887091 2.868542 99 V 0.898060 2.577271 100 V 0.913848 2.700592 101 V 0.937166 2.656216 102 V 0.940302 2.589420 103 V 0.951225 2.714800 104 V 1.007938 2.256377 105 V 1.014391 2.336298 106 V 1.022955 2.836126 107 V 1.027230 2.464942 108 V 1.092070 3.076163 109 V 1.099188 2.654539 110 V 1.114139 2.823439 111 V 1.149172 2.615943 112 V 1.151854 2.999770 113 V 1.189434 2.470779 114 V 1.204060 2.548193 115 V 1.251283 2.394765 116 V 1.264381 2.522586 117 V 1.367232 2.620165 118 V 1.370457 2.851636 119 V 1.398307 2.557444 120 V 1.427035 2.655226 121 V 1.432155 2.569743 122 V 1.438580 2.643776 123 V 1.475731 2.604517 124 V 1.492025 2.727323 125 V 1.526430 2.731821 126 V 1.585297 2.729152 127 V 1.639987 2.848119 128 V 1.661091 2.867858 129 V 1.720453 2.847297 130 V 1.723425 2.956480 131 V 1.758416 2.889956 132 V 1.770885 3.084057 133 V 1.794188 3.089682 134 V 1.859992 3.080311 135 V 1.877765 3.222987 136 V 1.885336 3.369056 137 V 1.908427 3.243938 138 V 1.935591 3.247716 139 V 1.958253 3.419228 140 V 1.976517 3.549644 141 V 1.978394 3.694511 142 V 1.981004 3.556743 143 V 2.000531 3.502403 144 V 2.019362 3.666476 145 V 2.041618 3.521283 146 V 2.088906 3.490869 147 V 2.120210 3.689776 148 V 2.140818 3.517904 149 V 2.160184 3.640589 150 V 2.230146 3.506036 151 V 2.254877 3.549659 152 V 2.262015 3.557655 153 V 2.279909 3.600183 154 V 2.291939 3.680787 155 V 2.309587 3.816924 156 V 2.318557 3.601932 157 V 2.371145 3.779106 158 V 2.401518 3.844967 159 V 2.434343 3.875029 160 V 2.448090 3.771458 161 V 2.451441 3.854139 162 V 2.484066 3.927478 163 V 2.522244 3.909276 164 V 2.545370 4.007306 165 V 2.598886 4.362519 166 V 2.627417 4.427944 167 V 2.645179 4.262234 168 V 2.675692 4.223222 169 V 2.692963 4.304469 170 V 2.694419 4.369056 171 V 2.736164 4.291616 172 V 2.765934 4.303053 173 V 2.803865 4.577647 174 V 2.866839 4.485832 175 V 2.879963 4.651907 176 V 2.944576 4.768176 177 V 3.105749 4.916622 178 V 3.131215 4.838698 179 V 4.006209 10.862423 180 V 4.105710 10.794534 181 V 4.127667 10.147717 182 V 4.252035 10.394685 183 V 4.268094 10.250245 184 V 4.362054 10.479260 185 V 4.370165 10.258776 186 V 4.448572 10.340577 187 V 4.489339 10.367737 188 V 4.649623 10.705320 189 V 4.874475 11.552359 Total kinetic energy from orbitals= 4.958568233761D+02 Exact polarizability: 121.188 0.001 96.577 6.402 -0.002 86.092 Approx polarizability: 204.012 -0.003 180.116 8.214 -0.013 127.242 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 --- -528.7717 -6.7863 -0.0001 0.0004 0.0005 1.4673 Low frequencies --- 12.3400 98.4882 123.1823 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6263689 5.1135525 9.0201110 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 -- -528.7717 98.4831 123.1791 Red. masses -- 6.9482 4.2688 2.4724 Frc consts -- 1.1446 0.0244 0.0221 IR Inten -- 0.4126 0.0098 10.1053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 2 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 3 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 4 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 5 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 6 1 -0.11 0.02 -0.11 -0.07 0.10 0.02 -0.05 -0.01 0.02 7 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 8 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 12 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 13 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 14 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.01 0.00 0.03 15 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 16 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 17 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 18 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1078 172.9931 200.0077 Red. masses -- 4.5159 4.0358 1.8496 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4427 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 2 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 3 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 4 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 5 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 6 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 7 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 8 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 9 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 12 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 13 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 14 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 15 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 16 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 17 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 18 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 19 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 20 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2419 278.3590 369.6401 Red. masses -- 6.9565 4.5429 3.0235 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3911 0.2551 0.6313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 2 6 -0.06 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 4 6 0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 5 1 -0.05 0.10 0.06 -0.01 0.00 0.14 0.19 0.01 -0.28 6 1 -0.05 0.00 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 7 1 0.05 0.10 -0.06 -0.01 0.00 0.14 0.19 -0.01 -0.28 8 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.12 0.00 0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 11 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 12 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 13 1 0.00 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 14 1 0.00 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 15 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 16 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 17 6 -0.02 0.12 0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 18 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8146 539.4585 592.9031 Red. masses -- 4.7163 4.0287 3.8956 Frc consts -- 0.7166 0.6908 0.8068 IR Inten -- 6.5690 0.8370 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 2 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.03 0.01 3 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 4 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 5 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 6 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 7 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 8 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 9 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 10 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 11 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 12 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 13 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 14 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 15 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.07 -0.16 16 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 17 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 18 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 19 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 20 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6454 707.3919 745.7647 Red. masses -- 5.4316 1.2349 5.6451 Frc consts -- 1.1354 0.3641 1.8498 IR Inten -- 0.8937 31.6030 1.8702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 2 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 4 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 5 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 6 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 7 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 8 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 9 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 10 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 11 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 12 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 13 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 14 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 15 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 16 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 17 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 18 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 19 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 23 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8869 811.9822 834.9030 Red. masses -- 1.2027 1.8121 1.4810 Frc consts -- 0.4343 0.7039 0.6082 IR Inten -- 8.7238 0.0033 19.2816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 2 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 4 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 5 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.02 0.05 6 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 7 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 8 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 10 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 11 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 12 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 13 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 14 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 15 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 16 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 17 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 18 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1650 855.6402 875.8064 Red. masses -- 2.2451 1.4316 3.2627 Frc consts -- 0.9337 0.6175 1.4745 IR Inten -- 0.0201 0.2016 20.3694 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 2 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 5 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.04 -0.05 6 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 7 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 8 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 12 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 13 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 14 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 15 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 16 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 17 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 18 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.7984 948.7289 961.8693 Red. masses -- 2.2213 3.1658 1.2944 Frc consts -- 1.1193 1.6789 0.7056 IR Inten -- 0.6049 48.3962 1.5866 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 5 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 6 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 7 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 8 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 9 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 11 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 12 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 13 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 14 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 15 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 16 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.25 -0.10 0.20 17 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 18 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.09 0.19 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.5082 1007.0777 1012.0902 Red. masses -- 1.7863 5.4117 1.7599 Frc consts -- 0.9750 3.2338 1.0621 IR Inten -- 12.9781 19.7263 7.3925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.06 -0.01 0.02 0.01 -0.02 -0.03 -0.08 2 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 3 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 5 1 0.02 0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 6 1 0.06 0.07 0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 7 1 -0.02 0.06 0.09 0.02 0.04 0.00 0.04 -0.01 0.05 8 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 10 1 0.08 0.04 -0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 11 6 -0.01 0.01 0.01 0.21 0.06 0.18 0.02 0.02 -0.01 12 1 -0.07 0.04 0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 13 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 14 1 0.14 -0.12 0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 15 6 -0.03 0.04 0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 16 1 0.51 0.13 -0.33 0.09 0.01 -0.04 0.15 0.02 -0.27 17 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 18 1 -0.52 0.13 0.33 0.09 -0.01 -0.04 -0.15 0.02 0.27 19 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.17 -0.02 0.01 -0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2549 1053.6219 1071.1453 Red. masses -- 2.7683 1.9943 2.0400 Frc consts -- 1.7044 1.3044 1.3791 IR Inten -- 5.1938 5.9499 96.9139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 2 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 3 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 4 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 5 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 6 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 7 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 8 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 12 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 13 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 14 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 15 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 16 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 17 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 18 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2978 1111.4830 1158.2062 Red. masses -- 3.1556 1.7230 1.4831 Frc consts -- 2.2305 1.2541 1.1722 IR Inten -- 0.6428 0.6269 6.9896 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 2 6 -0.02 -0.01 0.02 -0.04 -0.01 -0.06 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 5 1 -0.01 0.05 0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 6 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 7 1 0.01 0.05 -0.09 0.01 0.16 0.12 0.01 0.03 0.02 8 1 0.05 -0.01 0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 9 6 0.13 0.00 0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 6 -0.13 0.00 -0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 12 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 13 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 14 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 15 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 16 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 17 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 18 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 19 8 0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 20 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 23 1 0.00 0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5473 1184.8009 1206.1919 Red. masses -- 1.1410 1.1724 1.8400 Frc consts -- 0.9433 0.9696 1.5773 IR Inten -- 47.0830 0.0018 208.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 2 6 0.02 0.00 0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 3 6 0.02 0.00 0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 4 6 -0.01 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 5 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 0.02 -0.01 0.02 6 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 7 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 0.02 0.01 0.02 8 1 0.02 0.03 0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 0.01 -0.31 -0.31 -0.18 11 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 12 1 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 -0.18 13 1 0.18 -0.02 0.37 -0.29 0.05 -0.46 0.10 0.00 0.18 14 1 0.18 0.02 0.37 0.29 0.05 0.46 0.10 0.00 0.18 15 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 16 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 -0.10 0.23 -0.09 17 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 18 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 -0.10 -0.23 -0.09 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1503 1236.2982 1298.8851 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3062 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 2 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 5 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 6 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 7 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 8 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 12 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 13 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 14 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2720 1318.7167 1371.3520 Red. masses -- 1.2656 1.9466 1.3133 Frc consts -- 1.2743 1.9945 1.4552 IR Inten -- 0.0002 6.0228 0.8601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 2 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 5 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 6 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.19 7 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 8 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 12 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 14 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 15 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 16 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 17 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 18 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4444 1453.8089 1464.5518 Red. masses -- 1.5891 2.5663 1.3328 Frc consts -- 1.8441 3.1958 1.6844 IR Inten -- 2.7741 81.0545 4.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 2 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 6 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 7 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 8 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 9 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 10 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 11 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 12 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 13 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 14 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 15 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 16 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 17 6 -0.01 -0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 18 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8366 1521.1373 1540.2781 Red. masses -- 1.9117 1.1015 1.2944 Frc consts -- 2.4766 1.5016 1.8093 IR Inten -- 17.0375 1.3327 6.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 2 6 -0.09 0.00 -0.12 0.01 0.01 0.01 0.02 0.02 0.02 3 6 -0.09 0.00 -0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 4 6 0.01 -0.03 0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 5 1 0.01 -0.09 0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 6 1 0.06 -0.05 0.10 0.36 0.25 0.21 0.35 0.26 0.18 7 1 0.01 0.09 0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 8 1 0.06 0.05 0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 9 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 10 1 -0.11 -0.04 -0.06 0.01 0.01 0.00 0.06 0.03 0.05 11 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 12 1 -0.11 0.04 -0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 13 1 0.30 0.00 0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 14 1 0.30 0.00 0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 15 6 0.02 0.11 0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 16 1 0.20 -0.23 0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 17 6 0.02 -0.11 0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 18 1 0.20 0.23 0.18 0.02 0.06 0.01 0.03 0.05 0.02 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.6397 1583.0471 1601.7405 Red. masses -- 2.9975 1.0961 3.6479 Frc consts -- 4.2959 1.6183 5.5141 IR Inten -- 8.0575 7.1289 1.9664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 2 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 3 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 4 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 5 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 6 1 -0.27 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 7 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 8 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 13 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 14 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 15 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 16 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 17 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 18 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 19 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4143 3020.9233 3036.3379 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5755 106.6729 72.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 5 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 6 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 7 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 8 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2151 3069.1136 3087.3825 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5114 7.6615 35.9231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 5 1 -0.06 -0.02 -0.02 0.63 0.25 0.18 0.60 0.24 0.18 6 1 0.00 0.00 0.00 0.07 -0.04 -0.09 0.12 -0.07 -0.14 7 1 -0.06 0.02 -0.02 -0.62 0.24 -0.18 0.61 -0.24 0.18 8 1 0.00 0.00 0.00 -0.06 -0.04 0.08 0.12 0.07 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4953 3159.2664 3171.8897 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.8934 5.8075 49.5868 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 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 7 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 14 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 15 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 16 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 17 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 18 1 0.25 -0.25 0.35 -0.15 0.15 -0.22 -0.25 0.25 -0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8071 3290.9236 3307.6615 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7602 0.0858 1.5877 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 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 12 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 13 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 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 -- 944.869321782.128331902.42892 X 0.99987 0.00000 0.01599 Y -0.00001 1.00000 0.00005 Z -0.01599 -0.00005 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): 1.91004 1.01269 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.0 (Joules/Mol) 121.69885 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.23 194.39 248.90 287.77 (Kelvin) 351.41 400.50 531.83 730.63 776.16 853.05 857.00 1017.78 1072.99 1126.40 1168.26 1201.24 1208.81 1231.07 1260.09 1330.58 1365.01 1383.91 1384.83 1448.96 1456.17 1470.79 1515.92 1541.14 1575.89 1599.17 1666.40 1704.30 1704.66 1735.44 1738.26 1778.76 1868.80 1880.87 1897.34 1973.07 2019.24 2091.70 2107.16 2133.47 2188.57 2216.11 2243.97 2277.65 2304.54 4341.38 4346.43 4368.61 4404.40 4415.76 4442.05 4537.17 4545.47 4563.64 4583.66 4734.90 4758.98 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= 0.159503 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284464 Sum of electronic and thermal Free Energies= -500.329166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.600 94.082 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 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.050 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 0.430435D-73 -73.366093 -168.931671 Total V=0 0.691318D+16 15.839678 36.472207 Vib (Bot) 0.911323D-87 -87.040328 -200.417761 Vib (Bot) 1 0.208449D+01 0.319001 0.734526 Vib (Bot) 2 0.165779D+01 0.219530 0.505486 Vib (Bot) 3 0.150694D+01 0.178096 0.410082 Vib (Bot) 4 0.116379D+01 0.065875 0.151682 Vib (Bot) 5 0.996935D+00 -0.001333 -0.003069 Vib (Bot) 6 0.801251D+00 -0.096232 -0.221581 Vib (Bot) 7 0.691294D+00 -0.160337 -0.369190 Vib (Bot) 8 0.492652D+00 -0.307460 -0.707953 Vib (Bot) 9 0.321396D+00 -0.492959 -1.135080 Vib (Bot) 10 0.293843D+00 -0.531885 -1.224710 Vib (Bot) 11 0.253682D+00 -0.595711 -1.371675 Vib (Bot) 12 0.251808D+00 -0.598931 -1.379089 Vib (V=0) 0.146367D+03 2.165443 4.986116 Vib (V=0) 1 0.264362D+01 0.422199 0.972150 Vib (V=0) 2 0.223155D+01 0.348607 0.802697 Vib (V=0) 3 0.208772D+01 0.319673 0.736075 Vib (V=0) 4 0.176665D+01 0.247151 0.569086 Vib (V=0) 5 0.161529D+01 0.208251 0.479517 Vib (V=0) 6 0.144446D+01 0.159705 0.367735 Vib (V=0) 7 0.135316D+01 0.131350 0.302445 Vib (V=0) 8 0.120193D+01 0.079879 0.183929 Vib (V=0) 9 0.109439D+01 0.039171 0.090194 Vib (V=0) 10 0.107995D+01 0.033404 0.076916 Vib (V=0) 11 0.106067D+01 0.025582 0.058904 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 0.640702D+06 5.806656 13.370320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005301 -0.000000299 0.000001355 2 6 -0.000004792 0.000000270 0.000002884 3 6 -0.000004248 0.000020280 -0.000002674 4 6 0.000004864 -0.000006677 -0.000003002 5 1 0.000002934 0.000002287 -0.000005536 6 1 -0.000000994 -0.000000770 0.000000312 7 1 -0.000007594 0.000003215 0.000000060 8 1 0.000000845 -0.000000392 0.000000663 9 6 -0.000007655 0.000001708 0.000000095 10 1 0.000005126 -0.000001348 -0.000002220 11 6 -0.000007366 -0.000007042 0.000010994 12 1 0.000004598 0.000000731 0.000001971 13 1 0.000000290 0.000000327 -0.000000496 14 1 -0.000001989 -0.000001950 0.000002914 15 6 0.000003501 0.000025645 -0.000011238 16 1 -0.000000327 0.000000565 -0.000000029 17 6 -0.000000491 -0.000031311 0.000004567 18 1 0.000002163 -0.000000300 0.000001582 19 8 0.000022257 0.000000944 -0.000008625 20 8 0.000004085 -0.000014154 -0.000005645 21 6 -0.000009634 0.000006183 0.000008891 22 1 0.000000039 0.000000733 0.000000193 23 1 -0.000000311 0.000001358 0.000002983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031311 RMS 0.000007517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036107 RMS 0.000004182 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 --- -0.05184 0.00096 0.00127 0.00282 0.00363 Eigenvalues --- 0.00602 0.00684 0.01219 0.01257 0.01556 Eigenvalues --- 0.01798 0.01934 0.02003 0.02144 0.02330 Eigenvalues --- 0.02633 0.03119 0.03264 0.03651 0.04211 Eigenvalues --- 0.04502 0.04867 0.05492 0.05608 0.06067 Eigenvalues --- 0.06371 0.06511 0.07046 0.07735 0.08033 Eigenvalues --- 0.08647 0.09449 0.10582 0.11091 0.12075 Eigenvalues --- 0.12773 0.15507 0.16062 0.18707 0.19179 Eigenvalues --- 0.21689 0.22657 0.25071 0.25776 0.27175 Eigenvalues --- 0.29717 0.30178 0.30686 0.31848 0.32198 Eigenvalues --- 0.32538 0.32938 0.33630 0.34644 0.35345 Eigenvalues --- 0.35473 0.35597 0.36540 0.38327 0.38700 Eigenvalues --- 0.42878 0.44125 0.47075 Eigenvectors required to have negative eigenvalues: R5 D61 R15 D42 D62 1 0.49796 0.23712 0.19402 0.18934 -0.18113 D65 D43 D69 R6 D46 1 -0.17845 0.17790 0.16574 0.15880 -0.15812 Angle between quadratic step and forces= 78.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012544 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R3 2.07030 0.00000 0.00000 -0.00002 -0.00002 2.07029 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37588 -0.00001 0.00000 0.00003 0.00003 4.37592 R6 4.77673 0.00000 0.00000 0.00008 0.00008 4.77681 R7 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R8 2.62029 0.00001 0.00000 0.00001 0.00001 2.62029 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62028 0.00001 0.00000 0.00002 0.00002 2.62029 R12 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44229 0.00000 0.00000 -0.00113 -0.00113 4.44117 R15 4.73893 -0.00001 0.00000 -0.00023 -0.00023 4.73870 R16 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R17 2.62526 0.00000 0.00000 -0.00001 -0.00001 2.62525 R18 2.63221 0.00000 0.00000 -0.00001 -0.00001 2.63220 R19 4.97146 0.00000 0.00000 0.00018 0.00018 4.97164 R20 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R21 2.63224 -0.00001 0.00000 -0.00003 -0.00003 2.63220 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.66019 0.00004 0.00000 0.00008 0.00008 2.66027 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.69176 0.00001 0.00000 0.00003 0.00003 2.69179 R26 2.69174 0.00001 0.00000 0.00005 0.00005 2.69179 R27 2.07491 0.00000 0.00000 -0.00001 -0.00001 2.07491 R28 2.07618 0.00000 0.00000 0.00001 0.00001 2.07618 A1 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A2 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A3 1.87945 0.00000 0.00000 0.00001 0.00001 1.87947 A4 1.94894 0.00000 0.00000 -0.00001 -0.00001 1.94893 A5 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A6 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A7 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63578 A8 2.06275 0.00000 0.00000 -0.00006 -0.00006 2.06269 A9 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A10 2.09876 0.00000 0.00000 0.00002 0.00002 2.09878 A11 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A12 1.72731 0.00000 0.00000 0.00002 0.00002 1.72733 A13 1.58165 0.00000 0.00000 -0.00002 -0.00002 1.58163 A14 2.08079 0.00000 0.00000 0.00002 0.00002 2.08081 A15 2.01641 0.00001 0.00000 0.00003 0.00003 2.01644 A16 2.09882 -0.00001 0.00000 -0.00005 -0.00005 2.09877 A17 2.08080 0.00000 0.00000 0.00001 0.00001 2.08081 A18 1.96750 0.00001 0.00000 0.00002 0.00002 1.96752 A19 1.94895 0.00000 0.00000 -0.00003 -0.00003 1.94893 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.91099 -0.00001 0.00000 0.00000 0.00000 1.91100 A22 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A23 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A24 2.15538 0.00000 0.00000 0.00030 0.00030 2.15568 A25 1.94716 -0.00001 0.00000 -0.00015 -0.00015 1.94701 A26 1.86441 -0.00001 0.00000 -0.00012 -0.00012 1.86429 A27 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A28 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A29 1.99448 0.00000 0.00000 0.00005 0.00005 1.99452 A30 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A31 1.44914 0.00000 0.00000 -0.00006 -0.00006 1.44908 A32 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A33 1.90226 0.00001 0.00000 0.00002 0.00002 1.90228 A34 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A35 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A36 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A37 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A38 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A39 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A40 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A41 1.50769 0.00000 0.00000 0.00013 0.00013 1.50782 A42 1.52958 0.00000 0.00000 0.00016 0.00016 1.52974 A43 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A44 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A45 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A46 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A47 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A50 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A51 1.82397 0.00000 0.00000 0.00001 0.00001 1.82398 D1 -1.22201 0.00000 0.00000 -0.00018 -0.00018 -1.22219 D2 -1.33430 0.00000 0.00000 -0.00013 -0.00013 -1.33444 D3 -3.01185 0.00000 0.00000 -0.00015 -0.00015 -3.01200 D4 0.56940 0.00000 0.00000 -0.00020 -0.00020 0.56920 D5 0.95884 0.00000 0.00000 -0.00021 -0.00021 0.95864 D6 0.84655 0.00000 0.00000 -0.00016 -0.00016 0.84639 D7 -0.83100 0.00000 0.00000 -0.00018 -0.00018 -0.83118 D8 2.75025 0.00000 0.00000 -0.00022 -0.00022 2.75002 D9 2.95603 0.00000 0.00000 -0.00022 -0.00022 2.95581 D10 2.84373 0.00000 0.00000 -0.00017 -0.00017 2.84356 D11 1.16619 0.00000 0.00000 -0.00019 -0.00019 1.16600 D12 -1.53575 0.00000 0.00000 -0.00023 -0.00023 -1.53598 D13 -0.00025 0.00000 0.00000 0.00026 0.00026 0.00001 D14 2.15975 0.00000 0.00000 0.00026 0.00026 2.16000 D15 -2.08943 0.00000 0.00000 0.00026 0.00026 -2.08917 D16 -2.16028 0.00000 0.00000 0.00030 0.00030 -2.15998 D17 -0.00028 0.00000 0.00000 0.00029 0.00029 0.00001 D18 2.03372 0.00000 0.00000 0.00030 0.00030 2.03402 D19 2.08889 0.00000 0.00000 0.00030 0.00030 2.08919 D20 -2.03429 0.00000 0.00000 0.00029 0.00029 -2.03400 D21 -0.00029 0.00000 0.00000 0.00030 0.00030 0.00001 D22 -1.77105 0.00000 0.00000 -0.00020 -0.00020 -1.77125 D23 0.42051 0.00000 0.00000 -0.00021 -0.00021 0.42031 D24 2.49243 0.00000 0.00000 -0.00020 -0.00020 2.49222 D25 1.13282 0.00000 0.00000 -0.00007 -0.00007 1.13274 D26 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D27 -3.11364 0.00000 0.00000 -0.00012 -0.00012 -3.11376 D28 1.13522 0.00000 0.00000 -0.00007 -0.00007 1.13515 D29 -0.98643 0.00000 0.00000 -0.00008 -0.00008 -0.98651 D30 -3.02076 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D31 -0.60095 0.00000 0.00000 0.00003 0.00003 -0.60092 D32 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D33 1.13886 0.00000 0.00000 -0.00003 -0.00003 1.13883 D34 -1.75987 0.00000 0.00000 -0.00006 -0.00006 -1.75993 D35 1.55601 0.00000 0.00000 -0.00005 -0.00005 1.55596 D36 -1.34272 0.00000 0.00000 -0.00008 -0.00008 -1.34280 D37 2.99630 0.00000 0.00000 0.00000 0.00000 2.99629 D38 0.09756 0.00000 0.00000 -0.00003 -0.00003 0.09753 D39 3.01217 0.00000 0.00000 -0.00016 -0.00016 3.01200 D40 0.83132 0.00000 0.00000 -0.00014 -0.00014 0.83117 D41 -1.16584 0.00000 0.00000 -0.00016 -0.00016 -1.16600 D42 -0.56903 0.00000 0.00000 -0.00018 -0.00018 -0.56922 D43 -2.74988 0.00000 0.00000 -0.00016 -0.00016 -2.75004 D44 1.53615 0.00000 0.00000 -0.00018 -0.00018 1.53597 D45 -2.78351 0.00000 0.00000 0.00001 0.00001 -2.78350 D46 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D47 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D48 -2.99629 0.00000 0.00000 -0.00001 -0.00001 -2.99630 D49 -1.39668 0.00000 0.00000 0.00012 0.00012 -1.39656 D50 0.79488 0.00001 0.00000 0.00012 0.00012 0.79500 D51 2.81458 0.00000 0.00000 0.00012 0.00012 2.81471 D52 1.26767 0.00000 0.00000 0.00011 0.00011 1.26778 D53 -0.08111 0.00001 0.00000 -0.00010 -0.00010 -0.08120 D54 1.78792 0.00001 0.00000 -0.00012 -0.00012 1.78781 D55 2.24067 0.00000 0.00000 -0.00011 -0.00011 2.24056 D56 -0.31992 0.00000 0.00000 -0.00003 -0.00003 -0.31995 D57 -1.56268 0.00000 0.00000 0.00001 0.00001 -1.56267 D58 1.76570 0.00000 0.00000 0.00009 0.00009 1.76579 D59 -2.00989 0.00000 0.00000 0.00013 0.00013 -2.00976 D60 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00001 D61 2.50745 0.00000 0.00000 0.00019 0.00019 2.50765 D62 -2.50768 0.00000 0.00000 0.00004 0.00004 -2.50764 D63 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D64 1.91021 0.00000 0.00000 -0.00021 -0.00021 1.91001 D65 -2.69564 0.00000 0.00000 -0.00016 -0.00016 -2.69580 D66 -0.09885 0.00000 0.00000 -0.00007 -0.00007 -0.09892 D67 1.60740 0.00000 0.00000 0.00016 0.00016 1.60756 D68 0.09897 0.00000 0.00000 -0.00005 -0.00005 0.09893 D69 -2.07894 0.00000 0.00000 0.00018 0.00018 -2.07876 D70 2.69581 0.00000 0.00000 -0.00002 -0.00002 2.69579 D71 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D72 2.89993 0.00000 0.00000 0.00009 0.00009 2.90002 D73 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D74 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D75 -1.65063 -0.00001 0.00000 -0.00018 -0.00018 -1.65081 D76 2.55002 0.00000 0.00000 -0.00017 -0.00017 2.54984 D77 0.43496 0.00000 0.00000 -0.00018 -0.00018 0.43478 D78 -0.15839 0.00000 0.00000 0.00000 0.00000 -0.15839 D79 -2.24093 0.00000 0.00000 0.00001 0.00001 -2.24091 D80 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 D81 0.15834 0.00000 0.00000 0.00004 0.00004 0.15839 D82 2.24088 0.00000 0.00000 0.00004 0.00004 2.24091 D83 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D84 -1.57663 0.00000 0.00000 0.00017 0.00017 -1.57646 D85 0.48216 0.00000 0.00000 0.00016 0.00016 0.48232 D86 2.59436 0.00000 0.00000 0.00016 0.00016 2.59452 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.015573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3156 -DE/DX = 0.0 ! ! R6 R(2,10) 2.5277 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,23) 2.3508 -DE/DX = 0.0 ! ! R15 R(7,19) 2.5077 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(10,14) 2.6308 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R21 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R23 R(15,17) 1.4077 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R27 R(21,22) 1.098 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7293 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4938 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6848 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6659 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2786 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.669 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7271 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.1871 -DE/DX = 0.0 ! ! A9 A(1,2,14) 115.5351 -DE/DX = 0.0 ! ! A10 A(1,2,17) 120.2499 -DE/DX = 0.0 ! ! A11 A(9,2,14) 99.6506 -DE/DX = 0.0 ! ! A12 A(9,2,17) 98.9678 -DE/DX = 0.0 ! ! A13 A(10,2,17) 90.6221 -DE/DX = 0.0 ! ! A14 A(14,2,17) 119.2206 -DE/DX = 0.0 ! ! A15 A(4,3,13) 115.5318 -DE/DX = 0.0 ! ! A16 A(4,3,15) 120.2536 -DE/DX = 0.0 ! ! A17 A(13,3,15) 119.2213 -DE/DX = 0.0 ! ! A18 A(1,4,3) 112.7295 -DE/DX = 0.0 ! ! A19 A(1,4,7) 111.6668 -DE/DX = 0.0 ! ! A20 A(1,4,8) 109.2792 -DE/DX = 0.0 ! ! A21 A(3,4,7) 109.4919 -DE/DX = 0.0 ! ! A22 A(3,4,8) 107.6859 -DE/DX = 0.0 ! ! A23 A(7,4,8) 105.668 -DE/DX = 0.0 ! ! A24 A(1,5,23) 123.4943 -DE/DX = 0.0 ! ! A25 A(4,7,19) 111.5641 -DE/DX = 0.0 ! ! A26 A(2,9,11) 106.8229 -DE/DX = 0.0 ! ! A27 A(2,9,20) 106.8892 -DE/DX = 0.0 ! ! A28 A(10,9,11) 127.1126 -DE/DX = 0.0 ! ! A29 A(10,9,20) 114.275 -DE/DX = 0.0 ! ! A30 A(11,9,20) 108.9918 -DE/DX = 0.0 ! ! A31 A(9,10,14) 83.0296 -DE/DX = 0.0 ! ! A32 A(9,11,12) 127.1132 -DE/DX = 0.0 ! ! A33 A(9,11,19) 108.9916 -DE/DX = 0.0 ! ! A34 A(12,11,19) 114.2767 -DE/DX = 0.0 ! ! A35 A(3,15,16) 120.2855 -DE/DX = 0.0 ! ! A36 A(3,15,17) 118.4533 -DE/DX = 0.0 ! ! A37 A(16,15,17) 119.7795 -DE/DX = 0.0 ! ! A38 A(2,17,15) 118.4546 -DE/DX = 0.0 ! ! A39 A(2,17,18) 120.2847 -DE/DX = 0.0 ! ! A40 A(15,17,18) 119.7788 -DE/DX = 0.0 ! ! A41 A(7,19,11) 86.3843 -DE/DX = 0.0 ! ! A42 A(7,19,21) 87.6385 -DE/DX = 0.0 ! ! A43 A(11,19,21) 106.8819 -DE/DX = 0.0 ! ! A44 A(9,20,21) 106.8829 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.3915 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.787 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8869 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.7875 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8862 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0602 -DE/DX = 0.0 ! ! A51 A(5,23,21) 104.5055 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0159 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -76.45 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -172.5663 -DE/DX = 0.0 ! ! D4 D(4,1,2,17) 32.6239 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 54.9377 -DE/DX = 0.0 ! ! D6 D(5,1,2,10) 48.5036 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -47.6128 -DE/DX = 0.0 ! ! D8 D(5,1,2,17) 157.5775 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) 169.368 -DE/DX = 0.0 ! ! D10 D(6,1,2,10) 162.9339 -DE/DX = 0.0 ! ! D11 D(6,1,2,14) 66.8175 -DE/DX = 0.0 ! ! D12 D(6,1,2,17) -87.9922 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) -0.0145 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 123.7443 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -119.7157 -DE/DX = 0.0 ! ! D16 D(5,1,4,3) -123.7749 -DE/DX = 0.0 ! ! D17 D(5,1,4,7) -0.0162 -DE/DX = 0.0 ! ! D18 D(5,1,4,8) 116.5238 -DE/DX = 0.0 ! ! D19 D(6,1,4,3) 119.6848 -DE/DX = 0.0 ! ! D20 D(6,1,4,7) -116.5564 -DE/DX = 0.0 ! ! D21 D(6,1,4,8) -0.0165 -DE/DX = 0.0 ! ! D22 D(2,1,5,23) -101.4736 -DE/DX = 0.0 ! ! D23 D(4,1,5,23) 24.0937 -DE/DX = 0.0 ! ! D24 D(6,1,5,23) 142.8055 -DE/DX = 0.0 ! ! D25 D(1,2,9,11) 64.9057 -DE/DX = 0.0 ! ! D26 D(1,2,9,20) -51.6526 -DE/DX = 0.0 ! ! D27 D(14,2,9,11) -178.3984 -DE/DX = 0.0 ! ! D28 D(14,2,9,20) 65.0432 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.5183 -DE/DX = 0.0 ! ! D30 D(17,2,9,20) -173.0766 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.4318 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.4829 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.252 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.8333 -DE/DX = 0.0 ! ! D35 D(10,2,17,15) 89.153 -DE/DX = 0.0 ! ! D36 D(10,2,17,18) -76.9323 -DE/DX = 0.0 ! ! D37 D(14,2,17,15) 171.6752 -DE/DX = 0.0 ! ! D38 D(14,2,17,18) 5.5899 -DE/DX = 0.0 ! ! D39 D(13,3,4,1) 172.5844 -DE/DX = 0.0 ! ! D40 D(13,3,4,7) 47.6309 -DE/DX = 0.0 ! ! D41 D(13,3,4,8) -66.7978 -DE/DX = 0.0 ! ! D42 D(15,3,4,1) -32.6031 -DE/DX = 0.0 ! ! D43 D(15,3,4,7) -157.5566 -DE/DX = 0.0 ! ! D44 D(15,3,4,8) 88.0147 -DE/DX = 0.0 ! ! D45 D(4,3,15,16) -159.4834 -DE/DX = 0.0 ! ! D46 D(4,3,15,17) 34.4305 -DE/DX = 0.0 ! ! D47 D(13,3,15,16) -5.5885 -DE/DX = 0.0 ! ! D48 D(13,3,15,17) -171.6746 -DE/DX = 0.0 ! ! D49 D(1,4,7,19) -80.0238 -DE/DX = 0.0 ! ! D50 D(3,4,7,19) 45.543 -DE/DX = 0.0 ! ! D51 D(8,4,7,19) 161.2638 -DE/DX = 0.0 ! ! D52 D(1,5,23,21) 72.6322 -DE/DX = 0.0 ! ! D53 D(4,7,19,11) -4.647 -DE/DX = 0.0 ! ! D54 D(4,7,19,21) 102.4405 -DE/DX = 0.0 ! ! D55 D(11,9,10,14) 128.381 -DE/DX = 0.0 ! ! D56 D(14,9,10,2) -18.3301 -DE/DX = 0.0 ! ! D57 D(20,9,10,14) -89.5349 -DE/DX = 0.0 ! ! D58 D(2,9,11,12) 101.1671 -DE/DX = 0.0 ! ! D59 D(2,9,11,19) -115.1579 -DE/DX = 0.0 ! ! D60 D(10,9,11,12) -0.0084 -DE/DX = 0.0 ! ! D61 D(10,9,11,19) 143.6666 -DE/DX = 0.0 ! ! D62 D(20,9,11,12) -143.6794 -DE/DX = 0.0 ! ! D63 D(20,9,11,19) -0.0044 -DE/DX = 0.0 ! ! D64 D(2,9,20,21) 109.447 -DE/DX = 0.0 ! ! D65 D(10,9,20,21) -154.4488 -DE/DX = 0.0 ! ! D66 D(11,9,20,21) -5.6636 -DE/DX = 0.0 ! ! D67 D(9,11,19,7) 92.0974 -DE/DX = 0.0 ! ! D68 D(9,11,19,21) 5.6706 -DE/DX = 0.0 ! ! D69 D(12,11,19,7) -119.1143 -DE/DX = 0.0 ! ! D70 D(12,11,19,21) 154.4588 -DE/DX = 0.0 ! ! D71 D(3,15,17,2) -0.004 -DE/DX = 0.0 ! ! D72 D(3,15,17,18) 166.1536 -DE/DX = 0.0 ! ! D73 D(16,15,17,2) -166.1623 -DE/DX = 0.0 ! ! D74 D(16,15,17,18) -0.0047 -DE/DX = 0.0 ! ! D75 D(7,19,21,20) -94.5741 -DE/DX = 0.0 ! ! D76 D(7,19,21,22) 146.1053 -DE/DX = 0.0 ! ! D77 D(7,19,21,23) 24.9213 -DE/DX = 0.0 ! ! D78 D(11,19,21,20) -9.0751 -DE/DX = 0.0 ! ! D79 D(11,19,21,22) -128.3956 -DE/DX = 0.0 ! ! D80 D(11,19,21,23) 110.4204 -DE/DX = 0.0 ! ! D81 D(9,20,21,19) 9.0725 -DE/DX = 0.0 ! ! D82 D(9,20,21,22) 128.3927 -DE/DX = 0.0 ! ! D83 D(9,20,21,23) -110.4234 -DE/DX = 0.0 ! ! D84 D(19,21,23,5) -90.3342 -DE/DX = 0.0 ! ! D85 D(20,21,23,5) 27.626 -DE/DX = 0.0 ! ! D86 D(22,21,23,5) 148.646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|JDN15|06-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.6681453789,-0.3405025,1.630115 6115|C,1.0083420948,-1.3768934899,0.5785661085|C,1.3573362848,1.179955 5364,-0.3092429937|C,0.8672207055,1.1193866084,1.1231351074|H,-0.35256 76429,-0.5075809559,1.9913290015|H,1.3218105736,-0.5162516482,2.495788 1838|H,-0.0501951167,1.7101447332,1.2208726022|H,1.6133726754,1.623586 3567,1.7528899039|C,-0.829171184,-0.8671898905,-0.7351426681|H,-0.6518 193991,-1.7762716938,-1.2852515516|C,-0.6515844445,0.4343543642,-1.187 252544|H,-0.3079312655,0.7432382265,-2.1603949851|H,1.3920947191,2.174 4381556,-0.751815593|H,0.7668090124,-2.4064714384,0.8387470405|C,2.190 9516955,0.1889575127,-0.8048699988|H,2.8049671072,0.3769707882,-1.6835 229268|C,2.010895527,-1.1299574355,-0.3469366054|H,2.4865819639,-1.954 7876236,-0.8739793277|O,-1.6522229317,1.2411467427,-0.6505621163|O,-1. 9456286061,-0.9097548753,0.0966616784|C,-2.3898254537,0.4334945802,0.2 619109294|H,-3.4620338822,0.5009895776,0.0351677446|H,-2.2008438117,0. 7655583685,1.2920003989||Version=EM64W-G09RevD.01|State=1-A|HF=-500.48 8669|RMSD=4.074e-009|RMSF=7.517e-006|ZeroPoint=0.1939395|Thermal=0.203 2603|Dipole=-0.1121877,-0.0191551,-0.0991398|DipoleDeriv=0.156517,0.03 84422,-0.0264473,-0.0198428,-0.0294848,0.0157812,0.0386713,0.0052482,0 .0798559,0.0913362,-0.061774,0.0628977,0.0378691,0.0925614,0.0222959,0 .0621135,-0.13857,0.1866179,0.1100801,0.0935983,0.0060462,0.0280574,0. 1584121,-0.0216113,0.1047198,0.1259115,0.102093,0.1415053,-0.0857436,0 .0225958,0.0007051,0.0137085,0.0439374,0.0387843,0.0433822,0.0515814,- 0.0947705,-0.0354256,0.1240451,-0.0170691,0.0128082,-0.006233,0.044047 2,0.0095442,0.0180588,-0.0198242,0.0265731,-0.1069184,0.0018039,0.0461 478,-0.0323301,-0.0906007,0.056483,-0.1520176,-0.0622483,0.1226877,0.0 676717,0.0581381,-0.0269507,-0.0029722,0.014626,-0.0006084,0.0252888,- 0.0398284,-0.0741449,-0.0758355,-0.0520848,-0.0084717,-0.042115,-0.099 9076,-0.1298387,-0.077384,0.8719341,0.1163521,-0.1506522,0.263279,0.10 70987,0.0160213,-0.6166113,0.1447864,0.0581693,-0.054005,-0.0083545,0. 0003955,-0.0006331,0.0368929,-0.0428252,-0.0135163,-0.0777647,0.041593 4,0.6696137,-0.337757,0.0070088,-0.7483371,0.2395417,-0.0309172,-0.286 2617,-0.0560388,0.1282001,-0.0446786,0.0390302,-0.0075864,0.0273322,0. 0892709,0.0011386,-0.004998,0.0376617,-0.0200775,0.0464886,-0.0436199, 0.0305695,-0.0235132,-0.1173664,0.0622562,0.0073409,0.0405739,-0.01040 45,0.0532476,0.0041945,0.008605,-0.0240066,-0.1332627,0.0285665,0.0085 122,0.0534126,-0.0012578,-0.2395833,-0.0957396,-0.1199101,0.0305419,-0 .0836558,0.030108,-0.1505381,-0.2036483,0.02568,0.0236043,-0.0020568,0 .0887425,-0.0073434,0.0489829,0.0192563,0.1591519,0.0388875,-0.0668459 ,-0.2320394,0.0541936,-0.1709764,-0.0445633,0.0556766,-0.0108487,-0.06 11196,0.2120584,-0.1212118,0.0454205,0.0449714,0.0564005,0.0904302,-0. 0602197,-0.0601194,0.1016758,-0.0955434,0.0205295,-1.0612996,0.3313388 ,0.1356716,0.3521354,-0.5438026,0.1517746,0.5309691,-0.0606836,-0.4305 143,-1.1336413,-0.0450512,0.2296295,0.1971223,-0.5470024,-0.1173757,0. 5917493,-0.0083117,-0.3548578,1.0757088,-0.1027927,-0.1004783,-0.21207 14,0.622843,0.0444132,-0.4152898,0.0873627,0.6667861,-0.2916594,0.0420 599,-0.0154905,0.0337046,0.0466208,-0.0138799,-0.0395227,-0.0106002,0. 0100082,-0.0118781,-0.0209821,-0.0659844,0.0283453,-0.0203489,-0.05432 14,0.0760043,-0.0737045,-0.1798911|Polar=120.9396236,-4.9063372,96.264 9256,-4.5463095,-2.8262831,86.6522974|PG=C01 [X(C9H12O2)]|NImag=1||0.5 8210364,0.00780888,0.43667574,-0.00193373,-0.01736575,0.52002417,-0.06 788495,0.01057011,0.03854034,0.30710081,0.01262547,-0.14084738,-0.0565 7338,0.10617023,0.61667266,0.02602855,-0.04775416,-0.13306833,-0.26784 177,-0.03685092,0.46236522,0.00439335,-0.00626810,0.00545849,-0.052568 96,0.00117843,0.00471422,0.23513390,-0.01208777,0.00129897,0.02959980, 0.01392090,-0.00640334,-0.00499993,-0.15245797,0.69220367,0.00135598,0 .01672678,-0.01138315,0.00156681,0.00437296,-0.00493101,-0.17559349,-0 .04488547,0.45880571,-0.08061306,-0.00774924,0.00846580,0.00798151,0.0 0349349,-0.00816746,-0.07064155,-0.00002514,0.03990048,0.57011209,-0.0 0849927,-0.15032918,0.03075666,0.00034445,-0.02889400,-0.00294082,0.00 995542,-0.09094247,0.00424132,-0.03220587,0.49539933,0.00727811,0.0201 1013,-0.08394670,-0.00460200,-0.01686199,0.01522222,0.05021322,0.00994 106,-0.18022316,0.02254482,0.03967864,0.47332949,-0.27756814,-0.036211 87,0.07793111,-0.00532490,0.00007228,0.00350524,0.00021968,0.00005245, -0.00040780,0.00029288,0.00002156,-0.00129638,0.30187461,-0.03670185,- 0.05615634,0.01320666,0.02180147,0.00581683,-0.00665772,-0.00130403,-0 .00319550,-0.00089691,-0.02578941,-0.00521769,0.00900046,0.03607689,0. 06321632,0.07397224,0.01424570,-0.07335905,0.02358000,0.00297421,-0.01 204308,-0.00018581,0.00186826,-0.00040813,0.00895459,0.00074894,-0.003 45583,-0.08293164,-0.01263862,0.08168941,-0.14257575,0.02496511,-0.118 81657,0.00493822,-0.00132833,0.00810989,-0.00034435,-0.00084832,0.0004 9295,0.00222151,-0.00330688,0.00496036,-0.02090495,0.00426398,-0.02541 518,0.15235302,0.02181183,-0.04952761,0.02849313,-0.00976658,0.0024926 2,-0.02031121,0.00208803,-0.00393122,-0.00110727,0.01609635,-0.0096169 3,0.02385179,-0.00256230,0.00070232,-0.00337500,-0.02371506,0.06271147 ,-0.12066338,0.03342476,-0.19973385,-0.00913311,-0.00140862,-0.0236546 1,0.00133118,0.00069258,0.00025816,-0.00518255,0.00288676,-0.00681161, 0.00549984,-0.00165396,0.00924696,0.13021577,-0.03176802,0.21754643,0. 00634143,-0.00498339,-0.00150033,0.00024276,-0.00098454,0.00046667,-0. 00755363,0.00525974,0.00178583,-0.23496442,0.11645059,0.01855537,0.001 97735,-0.00009739,-0.00022026,0.00076751,-0.00042868,0.00057897,0.2571 9122,0.02230057,-0.01451394,-0.00202030,-0.00001044,-0.00254833,0.0026 3990,-0.00043288,0.00024026,-0.00414110,0.11433459,-0.12324299,-0.0097 6318,-0.00006948,0.00181482,-0.00038742,-0.00005569,-0.00359850,0.0006 8340,-0.12327056,0.13265590,-0.00751786,0.00564365,-0.00020873,-0.0008 5561,0.00002627,-0.00107443,0.02789755,-0.02006414,-0.00423825,0.01501 739,-0.00978247,-0.04890661,-0.00016954,0.00005748,0.00130731,0.000148 49,0.00180297,-0.00044968,-0.02104726,0.01083851,0.05697189,-0.0020304 9,0.00010791,-0.00174422,-0.00067851,0.00050433,0.00065153,0.00752176, 0.00654258,0.00778550,-0.16889665,-0.07699232,-0.09815929,0.00062905,- 0.00106484,0.00034471,0.00234794,0.00028685,0.00044595,-0.02135067,-0. 01233335,-0.01740856,0.18078767,-0.01962014,-0.01787120,-0.01375584,-0 .00145088,-0.00202225,0.00282833,0.00110473,0.00106159,-0.00222514,-0. 07604383,-0.09582269,-0.06362451,-0.00041593,-0.00351414,0.00064240,-0 .00010610,0.00145880,-0.00065926,0.01175196,0.00817215,0.01054667,0.08 389737,0.10810451,0.00743838,0.00734861,0.00569620,0.00264363,0.000641 22,-0.00132042,-0.01491515,-0.01568401,-0.02480546,-0.10265640,-0.0676 8980,-0.12711963,0.00071070,0.00165163,-0.00039407,0.00081496,0.001044 07,0.00220626,0.00137815,0.00204365,0.00222185,0.10842462,0.06675624,0 .14372042,-0.00431263,-0.00143003,-0.01190697,0.04374821,-0.01180761,0 .00965780,0.01663164,-0.00865211,0.00013530,-0.00161213,0.00019368,-0. 00102504,-0.00188409,0.00067388,0.00325652,-0.00116497,-0.00039535,0.0 0061138,-0.00032110,0.00067878,0.00025933,-0.00007392,0.00011344,-0.00 017232,0.28085063,0.00407161,0.00074146,0.00090000,-0.06271891,-0.0067 5596,-0.00841428,-0.05721759,0.00161908,-0.00492939,0.00622917,0.00084 825,0.00348708,-0.00027638,-0.00040174,-0.00112978,-0.00000633,0.00060 496,0.00035512,0.00025641,-0.00001108,-0.00053278,0.00006795,0.0000702 9,0.00273546,-0.00050196,0.77981307,-0.01472406,-0.00092499,-0.0151969 5,0.05723576,-0.01063722,0.00132892,0.03760178,-0.00653977,0.00355684, -0.00580974,0.00012133,-0.00245454,-0.00073996,0.00010713,-0.00224123, 0.00030698,-0.00342552,-0.00327124,0.00033664,-0.00065105,0.00050087,0 .00032469,0.00021288,-0.00210119,-0.21879934,0.10680114,0.33418965,0.0 0010079,0.00023783,-0.00007625,-0.01358211,-0.00244935,-0.00593586,-0. 00605135,0.00019855,-0.00020197,0.00061972,0.00034658,0.00049742,0.000 09930,-0.00013730,-0.00043273,0.00005649,-0.00019229,-0.00031146,0.000 05821,-0.00010066,-0.00005993,-0.00000559,0.00003694,0.00021916,-0.033 74068,0.02113636,0.03884492,0.05441810,0.00023150,-0.00017307,0.000153 74,0.00329429,0.00201355,0.00138977,0.00131391,-0.00043994,0.00029464, 0.00000570,-0.00007467,0.00002147,-0.00008416,-0.00002594,0.00008045,- 0.00004702,0.00011043,0.00016754,0.00000769,-0.00001590,0.00003585,-0. 00000453,0.00001751,-0.00005541,0.04038945,-0.28460476,-0.13866657,-0. 04717196,0.28857912,0.00042077,0.00019253,0.00011454,-0.01166568,-0.00 162808,-0.00450448,-0.00564390,0.00138976,-0.00034431,0.00070648,0.000 21200,0.00031683,0.00013411,-0.00015343,-0.00022709,-0.00000687,-0.000 08754,-0.00019213,0.00006733,0.00004081,-0.00005526,-0.00004841,0.0000 3154,0.00024932,0.04772811,-0.14719921,-0.10878093,-0.04310958,0.14303 110,0.11909207,-0.00358697,-0.00038617,-0.00189685,0.03421170,0.000115 59,-0.00166260,0.06357615,0.00017477,0.00770159,-0.00684859,-0.0051589 8,-0.01177513,-0.00044188,-0.00011812,0.00067205,-0.00016806,-0.000675 99,-0.00072354,-0.00167260,0.00183452,0.00285892,-0.00085006,0.0010203 6,-0.00040202,-0.05822018,0.02056277,-0.00724509,0.00594265,0.00660644 ,-0.00327025,0.27061745,-0.00778084,-0.00002067,-0.00408703,0.06137598 ,-0.00896074,0.00787753,0.06949234,-0.01534536,0.01068799,-0.01106027, -0.00109449,-0.00698704,0.00027232,0.00078894,0.00018013,-0.00012785,- 0.00209202,-0.00256227,0.00004382,-0.00099362,-0.00087738,0.00084174,0 .00027075,-0.00335431,-0.08487673,-0.29960321,0.05206200,0.00548732,-0 .01113680,0.01606787,-0.05363764,0.55082551,-0.00102381,-0.00019164,0. 00039280,-0.00257673,0.00450153,-0.00344954,0.01313795,0.00566853,-0.0 0992399,-0.01010723,-0.00500522,-0.01082607,0.00050008,0.00031132,-0.0 0017685,0.00022856,-0.00023754,0.00015685,-0.00103798,-0.00103592,-0.0 0186449,0.00051013,0.00034473,-0.00325123,0.03512555,0.09420831,-0.113 38723,-0.00547453,-0.01369154,0.00790742,-0.25278009,-0.19782516,0.573 39351,0.00058836,-0.00013150,0.00067645,-0.00654215,0.00109912,-0.0005 3229,-0.01422228,0.00189590,-0.00814168,-0.00000290,-0.00029780,0.0001 0180,0.00007362,0.00001033,-0.00010622,0.00000420,0.00012609,0.0002140 5,0.00011865,-0.00020367,-0.00043447,0.00008610,-0.00006740,-0.0004102 9,0.00142149,-0.00879365,0.00492915,-0.00125269,0.00032149,-0.00136569 ,-0.05027248,-0.01088215,0.09206911,0.07753912,0.00024910,-0.00010910, 0.00013116,-0.00319002,-0.00037420,0.00013925,-0.00587340,0.00152955,- 0.00357357,0.00000750,-0.00017539,0.00009920,0.00000213,-0.00007948,0. 00000229,-0.00001143,0.00009427,0.00010769,0.00011948,-0.00005643,-0.0 0009029,0.00002490,-0.00003876,-0.00018720,-0.01081171,-0.00070258,0.0 2258956,-0.00068145,0.00011480,-0.00106861,-0.01992412,-0.07464906,0.0 9679966,0.02297999,0.07585327,0.00058113,-0.00007500,0.00038231,-0.004 22555,0.00029152,0.00008353,-0.00824322,0.00024086,-0.00336977,0.00046 415,-0.00005747,0.00022009,0.00005488,-0.00004193,-0.00000731,-0.00003 416,0.00009101,0.00016275,0.00008228,-0.00000425,-0.00021594,-0.000030 47,-0.00002541,-0.00007261,0.00015098,-0.00681664,0.00199352,-0.000769 88,0.00074614,-0.00073761,0.11256032,0.10132224,-0.30220731,-0.1097830 0,-0.09297009,0.30868544,0.00049199,-0.00183292,0.00185696,0.00013291, -0.00120631,0.00118235,-0.04004974,-0.00755060,0.01581944,0.00120004,- 0.00858230,0.00205286,-0.00018090,-0.00045619,0.00036693,0.00011668,0. 00019832,-0.00029516,0.00036311,-0.00032859,-0.00082001,0.00037387,0.0 0001845,0.00024178,-0.00111801,0.00149712,-0.00186290,0.00008868,-0.00 018051,0.00022766,-0.00174110,-0.00751465,0.00191344,0.00063132,0.0001 2008,-0.00007387,0.03663668,0.00013433,0.00042609,-0.00056427,0.000362 82,0.00011350,-0.00008902,-0.00002059,-0.28527175,0.10657180,0.0005818 2,0.00173784,-0.00198526,-0.00001145,-0.00010108,0.00013129,0.00000182 ,0.00026413,-0.00014868,-0.00015145,0.00033154,0.00043486,-0.00006166, 0.00010282,0.00058487,0.00015849,0.00021209,-0.00071928,-0.00001733,-0 .00006043,0.00007869,0.00035641,-0.00221911,0.00085575,-0.00030880,-0. 00014962,-0.00055523,0.00098683,0.30145942,0.00191997,-0.00337623,-0.0 0476517,0.00092423,-0.00183207,-0.00026647,0.01276714,0.10537350,-0.09 618017,0.00189749,0.02836288,-0.00940494,-0.00011141,0.00103697,-0.000 48076,0.00024825,0.00144251,-0.00058478,0.00034789,-0.00050680,0.00083 129,-0.00076334,-0.00039822,0.00061962,-0.00081017,0.00144693,-0.00152 187,0.00012544,-0.00011952,0.00020909,-0.00159770,-0.00490304,0.000823 31,0.00036217,0.00001649,0.00025880,-0.01484515,-0.11348623,0.10075632 ,0.00280261,0.00554344,-0.00245180,-0.05468996,-0.05486370,0.02504982, 0.00053230,0.00168529,0.00008959,0.00122796,0.00241962,-0.00005394,0.0 0043920,-0.00027190,-0.00088645,0.00032394,0.00004429,0.00011612,-0.00 007303,0.00046592,0.00000672,0.00004467,-0.00040157,-0.00007287,0.0000 1548,0.00690093,-0.00316262,0.00066191,-0.00023641,0.00021852,-0.00165 794,-0.00193283,-0.00055760,0.00015596,0.00023779,0.00007702,-0.000258 92,-0.00024884,-0.00022886,0.05396832,-0.00429751,-0.01660685,0.007303 90,-0.06256049,-0.30411044,0.06041105,0.00043604,0.00039781,-0.0008338 5,0.00113934,-0.00054314,-0.00340901,0.00037807,0.00053460,0.00002242, -0.00042384,0.00029204,-0.00033666,-0.00025082,-0.00090640,0.00011848, -0.00004774,-0.00061321,0.00025927,-0.00096602,-0.00054032,-0.00024618 ,0.00031984,0.00021920,0.00055176,-0.00041602,-0.00015270,0.00024166,0 .00006329,-0.00002030,0.00002604,0.00010601,0.00002715,0.00017520,0.06 580656,0.32092467,-0.00425705,-0.02277580,0.00734088,0.02762087,0.0616 7196,-0.06271168,0.00126917,0.00078284,-0.00095048,0.00186372,-0.00086 773,-0.00453211,0.00032996,0.00063866,0.00055292,-0.00045649,0.0008619 2,0.00047813,-0.00030035,-0.00067910,0.00021669,-0.00016273,-0.0013948 8,0.00036470,0.00036323,0.00551051,-0.00261254,0.00014952,-0.00006990, -0.00013992,-0.00109762,-0.00199441,-0.00061577,0.00014680,0.00022868, 0.00010151,-0.00038896,-0.00009551,-0.00000322,-0.02965548,-0.06388730 ,0.06396842,-0.00473250,0.00394374,-0.00255692,0.00444580,-0.02399913, 0.00679895,-0.15494676,0.14147133,0.09244350,-0.01098379,0.00412643,0. 00771167,0.00029281,0.00036855,-0.00053801,0.00030252,-0.00122198,-0.0 0043090,-0.00061860,0.00054030,0.00281892,0.00069674,0.00016498,-0.001 75446,-0.00195798,0.01127457,-0.00563942,0.00137263,-0.00006666,0.0006 6113,-0.03048964,-0.01711338,-0.00300572,0.00205161,0.00239604,0.00263 902,0.00465151,-0.00405584,-0.00113264,-0.00053977,-0.00114609,0.00552 074,0.40148780,0.00761938,-0.00707130,0.00090449,-0.07823431,-0.007761 50,0.02661366,0.07745621,-0.24409992,-0.06403789,0.01200861,0.01161813 ,-0.00659155,0.00022398,-0.00141906,-0.00024275,0.00026000,0.00195785, 0.00248355,-0.00137840,0.00289701,0.00130706,-0.00042730,0.00042909,0. 00503434,0.02471651,-0.04407522,0.03496816,-0.00520201,0.00099314,-0.0 0613428,0.04458493,0.04755146,0.00241927,-0.00827875,-0.00304338,-0.00 468660,0.02188188,-0.01657123,-0.01081741,0.00336158,0.00148671,0.0020 0506,-0.07688918,0.62840755,-0.00227175,0.00090158,0.00217976,0.007212 75,0.02670790,-0.00619661,0.09018602,-0.07396773,-0.13450250,0.0219898 5,-0.02373330,-0.01237113,-0.00051040,0.00048619,0.00047238,-0.0003685 1,-0.00001399,0.00019365,0.00196190,0.00081825,-0.00533086,0.00145440, 0.00051253,-0.00053432,-0.00078369,-0.00210665,0.00329589,0.00077601,- 0.00012290,0.00042435,0.00117119,0.00559065,-0.00169564,-0.00292794,-0 .00006862,0.00097249,-0.00981324,0.01038017,0.00626345,0.00718059,0.00 014103,0.00153848,-0.28217420,-0.06394900,0.48985949,-0.00056125,-0.00 016849,-0.00075863,0.00614076,0.00019854,0.00271187,-0.00316905,-0.004 90839,0.01760274,0.00284057,0.00360697,-0.00032498,-0.00002752,0.00009 319,0.00002552,0.00002235,-0.00013560,-0.00009621,0.00024578,0.0000646 7,0.00026584,-0.00048477,0.00001972,0.00092359,-0.00081723,0.00234272, -0.00181154,0.00019087,-0.00011672,0.00031089,-0.00175393,-0.00249686, 0.00014303,0.00007746,0.00011127,-0.00007917,-0.00229787,-0.00098056,- 0.00233916,0.00012313,0.00001252,0.00031873,-0.13169572,-0.01804415,0. 13389072,0.13313505,0.00004469,-0.00060556,-0.00014019,0.00131713,-0.0 0548704,0.00112123,0.01209103,0.00650281,-0.02182974,0.00467132,-0.002 07644,0.00041416,-0.00005952,0.00016824,0.00003898,-0.00000556,0.00006 140,-0.00005035,0.00059099,-0.00009095,-0.00148187,-0.00024090,-0.0000 4328,0.00035124,0.00034009,-0.00002019,-0.00009311,-0.00009935,-0.0000 0075,0.00003203,0.00009461,-0.00008846,0.00014332,0.00009794,0.0001037 4,-0.00009354,-0.00157990,0.00062887,-0.00050655,-0.00155611,-0.000185 78,0.00088125,-0.01997775,-0.06420695,0.04290443,0.02345459,0.06554949 ,-0.00076117,-0.00059459,0.00004840,0.00263563,0.00279657,0.00274034,0 .00705311,0.00273616,-0.00574514,0.00523863,-0.00010726,0.00198386,0.0 0001490,0.00008379,0.00001540,0.00001900,-0.00003775,-0.00014613,0.000 51781,-0.00000621,-0.00127520,-0.00053362,-0.00009035,0.00075440,-0.00 070045,0.00165115,-0.00116632,0.00018531,-0.00004245,0.00014594,-0.001 86901,-0.00200273,-0.00037796,0.00047544,0.00011585,0.00014517,-0.0029 0995,-0.00126345,-0.00079092,0.00070141,-0.00006243,-0.00002622,0.1375 4695,0.04612248,-0.22883347,-0.15136750,-0.04617681,0.23798471,-0.0104 3789,0.00826086,0.00487422,-0.19320059,-0.04735030,0.17569977,0.027433 83,0.00859567,-0.00994118,-0.00792281,-0.00416911,0.00087573,0.0000878 5,0.00130318,0.00148040,0.00059944,-0.00208705,-0.00218871,-0.00003041 ,-0.00085954,0.00013140,0.00050689,0.00059309,-0.00177554,-0.03249424, 0.02816226,-0.02295691,0.00318729,-0.00089908,0.00512707,-0.01385047,- 0.02246731,0.00163692,0.00280494,0.00091154,0.00171901,0.00005612,0.00 431318,0.00298518,-0.00156199,0.00091555,0.00201682,-0.07927221,0.0003 5715,0.04076134,-0.00024092,-0.01880586,0.00539679,0.40787353,0.012173 36,0.01395771,-0.01767117,0.00257079,-0.12172607,0.02312533,0.05159604 ,-0.05160378,0.00208859,-0.00689243,-0.00153249,0.00350530,0.00233370, -0.00219204,-0.00478415,0.00071139,-0.00247079,-0.00286886,-0.00078926 ,-0.00047015,0.00120839,-0.00032741,0.00001257,-0.00207470,-0.01820123 ,0.02632400,-0.02115472,0.00373856,-0.00008980,0.00411914,-0.02701654, -0.03173315,-0.00185971,0.00452855,0.00252253,0.00357741,0.00192724,-0 .00105292,-0.00179924,-0.02658752,-0.00183858,0.01978580,-0.03412892,- 0.28754313,0.09213590,-0.00285306,-0.00140475,-0.00314517,-0.05000479, 0.67740133,0.02457805,-0.00517068,-0.01526341,0.13734668,0.03860384,-0 .21861693,-0.04271436,0.00641203,0.01465136,0.00333383,0.00313796,-0.0 0016735,-0.00021817,-0.00394623,-0.00094867,0.00096062,0.00078553,0.00 246557,-0.00011086,0.00050808,-0.00015326,-0.00022729,0.00020254,0.001 93536,0.01706332,-0.03035527,0.02153316,-0.00669845,0.00187266,-0.0031 1582,0.02237830,0.03171636,0.00284865,-0.00276308,-0.00183654,-0.00253 636,0.00743458,-0.00076901,0.00348292,0.00618817,-0.00079830,-0.002256 65,0.04387540,0.02723375,-0.12202818,0.00256619,0.02517661,-0.00524121 ,-0.27943979,0.00735891,0.43447814,0.00102176,-0.00365194,0.00240043,- 0.00192739,0.01915777,0.01301929,0.00545143,-0.00114136,0.00358335,-0. 00063861,-0.00022593,-0.00064183,0.00015673,0.00021222,0.00046204,-0.0 0037305,0.00062403,0.00066265,-0.00002300,-0.00003018,0.00004681,0.000 05183,0.00004994,-0.00016232,-0.00119494,0.00242967,-0.00166109,0.0000 6271,-0.00011737,0.00003095,-0.00162978,-0.00271182,-0.00004933,0.0002 6980,0.00022038,0.00018832,0.00052802,-0.00011287,0.00015202,-0.001913 22,0.00006486,-0.00264761,0.00488038,-0.00153136,-0.00438741,-0.001914 58,-0.00016413,-0.00199764,-0.09959069,0.08635440,0.07081090,0.0965616 0,-0.00105623,0.00035488,0.00107287,-0.00271751,0.00788932,0.00531681, -0.00220945,-0.00407355,0.00360196,-0.00035744,0.00017805,0.00030255,- 0.00017228,0.00017807,0.00023424,-0.00002195,0.00001045,-0.00004005,0. 00008007,0.00004386,-0.00007556,0.00001662,0.00000835,-0.00004365,-0.0 0066250,0.00038174,-0.00069850,0.00021389,0.00008748,0.00013585,-0.000 59934,-0.00035647,0.00007718,0.00013616,-0.00004206,0.00000577,0.00143 576,-0.00091437,-0.00040605,0.00025237,0.00105169,-0.00025449,0.015123 54,-0.01799788,-0.01664598,-0.00037153,0.00119496,0.00013453,0.0898420 8,-0.21680115,-0.10062555,-0.09928517,0.22876565,0.00737805,0.00015542 ,0.00136935,0.00952174,-0.01733288,-0.00837050,0.00380589,0.00190668,0 .00201751,-0.00040443,0.00072471,-0.00065850,0.00061903,-0.00129739,-0 .00145481,-0.00049119,0.00075815,0.00058927,-0.00006501,-0.00010362,0. 00013522,0.00000124,-0.00009434,-0.00012241,-0.00108680,0.00164458,-0. 00140960,0.00039184,-0.00019848,0.00017673,-0.00084949,-0.00171041,-0. 00001776,0.00012191,0.00010655,0.00010831,-0.00028903,0.00054528,0.000 29749,-0.00326272,0.00066423,-0.00159817,-0.00518423,0.01140099,0.0062 3035,-0.00205155,-0.00079085,-0.00046904,0.07162267,-0.10445469,-0.108 34222,-0.07997739,0.10789788,0.11133963,-0.00093149,0.00034535,0.00038 375,-0.00280598,-0.00092573,0.00325961,-0.01009209,0.00423628,0.000558 15,-0.00185981,0.00211217,0.00321962,0.00060437,0.00034453,-0.00081611 ,0.00032682,-0.00004499,-0.00048114,0.00083885,-0.00077683,0.00032793, 0.00098182,-0.00048481,0.00007001,-0.03139658,0.02723727,0.01506010,0. 00352686,-0.00046291,0.00153345,-0.11950582,0.10331523,0.06439407,-0.0 1547498,0.01174130,0.00465270,0.00011767,-0.00085713,0.00012711,0.0001 5629,0.00011712,-0.00014487,0.00238788,-0.00040879,-0.00242803,-0.0001 4548,-0.00010157,0.00039580,-0.00541193,0.00361202,-0.00295375,0.00040 111,0.00008246,0.00008270,0.27808579,0.00043212,-0.00045131,0.00073599 ,-0.00568947,0.00065012,-0.00211404,-0.00462980,0.00099662,-0.00217253 ,0.00174433,-0.00076188,-0.00077358,-0.00022238,-0.00013650,-0.0000460 1,0.00018533,0.00059588,0.00038189,-0.00087660,0.00080300,0.00168300,- 0.00083647,0.00034187,0.00088212,0.03208819,-0.06002279,0.00149426,-0. 00155897,-0.00250007,0.00338345,0.06641891,-0.14277629,-0.00696263,-0. 00654847,0.00666381,0.00050964,0.00136093,0.00099237,0.00045385,0.0001 4679,0.00038977,0.00031378,0.00068531,-0.00356718,-0.00036530,0.000468 19,0.00008909,0.00011533,0.00343558,0.00178094,-0.00255516,0.00030305, 0.00001390,0.00027846,-0.07568830,0.34550343,0.00133858,-0.00003867,0. 00008559,-0.00283000,0.00093363,-0.00156068,-0.00185632,-0.00017632,-0 .00132191,0.00152253,-0.00094592,-0.00064853,-0.00049798,-0.00040696,0 .00054362,-0.00012427,0.00029294,0.00033215,-0.00109515,0.00148341,0.0 0064161,-0.00075789,0.00022894,0.00149087,0.02423184,-0.01466684,0.006 71796,0.00101176,-0.00004166,0.00167313,0.05811641,-0.03050532,-0.0862 9564,0.02283185,-0.02173991,-0.00580967,0.00002209,0.00018423,0.000217 73,0.00002187,0.00011755,0.00020308,-0.00155562,-0.00045025,0.00127520 ,-0.00001361,0.00002457,-0.00003045,0.00317089,0.00001747,-0.00101240, -0.00012740,-0.00002547,0.00010917,-0.16497669,-0.03727779,0.22845379, -0.00226288,0.00085755,0.00369179,-0.00937141,-0.00021023,0.00236011,- 0.00101092,0.00326752,0.00205635,-0.00095165,0.00000549,0.00035296,0.0 0109109,0.00037611,-0.00044891,0.00117627,0.00012964,-0.00024848,0.000 43695,-0.00084112,-0.00032568,0.00024817,-0.00026312,-0.00049398,-0.14 933658,-0.03445481,0.11448081,-0.01270590,-0.00087681,0.00696576,-0.04 309074,-0.01220384,0.03273449,0.00377551,-0.00054370,0.00105290,0.0000 9067,-0.00017154,-0.00012835,0.00005119,0.00086438,-0.00063271,-0.0065 3211,-0.00235323,-0.00044787,0.00027905,-0.00011563,0.00008834,0.00167 239,-0.00211196,-0.00127742,-0.00018791,0.00036471,0.00018555,0.021119 25,-0.00026393,-0.01368344,0.29162577,0.00012649,0.00001528,-0.0007641 0,0.00513980,0.00069740,-0.00019234,0.00305748,-0.00108642,0.00034656, 0.00058459,-0.00071104,-0.00026710,-0.00039533,-0.00090005,-0.00047874 ,-0.00004377,0.00015524,0.00017093,-0.00016996,0.00058144,0.00028043,- 0.00021931,0.00028541,-0.00016047,-0.00724453,-0.09035050,-0.00898890, 0.02647569,0.00746044,-0.01496605,-0.00909186,-0.02249774,0.01755823,0 .00028808,-0.00287985,-0.00021711,-0.00007697,0.00017397,-0.00022603,- 0.00092538,0.00042996,-0.00053984,0.00130813,0.00274436,0.00030463,-0. 00039222,0.00003142,-0.00019051,-0.00244063,-0.00041929,0.00265675,-0. 00032665,-0.00002271,-0.00020255,-0.02865786,-0.04929194,0.03261231,-0 .02561338,0.35326343,0.00222773,-0.00015841,-0.00102368,-0.00534480,-0 .00080565,-0.00175311,-0.00617672,-0.00074617,-0.00162290,0.00131443,0 .00024712,0.00036802,-0.00153867,0.00006214,0.00209164,-0.00093366,0.0 0102999,0.00148248,-0.00034448,0.00060104,-0.00000681,-0.00006252,-0.0 0017877,0.00072212,0.09286844,0.01836276,-0.10891471,0.01487722,0.0037 2454,-0.00937824,0.04648766,0.03058376,-0.01911126,0.00080982,0.003312 35,0.00180498,0.00006228,-0.00007894,0.00048472,0.00070394,-0.00043856 ,0.00084652,0.00345521,-0.00363500,-0.00085185,0.00013671,0.00013552,0 .00021396,0.00007252,0.00243592,-0.00115455,0.00024492,-0.00006393,0.0 0012408,-0.00675798,0.01109660,0.00004003,-0.17803821,-0.00800257,0.20 719940,0.00007342,0.00025714,-0.00035123,-0.00095306,0.00046174,-0.000 03443,-0.00073512,-0.00000830,0.00052617,-0.00005202,-0.00022260,-0.00 018326,-0.00124752,-0.00005627,-0.00100244,0.00010689,-0.00001778,0.00 024136,-0.00153895,-0.00046274,-0.00136879,0.00017634,0.00003849,0.000 21684,-0.02220594,0.03133327,0.01724644,-0.00236197,-0.00209121,0.0008 5898,-0.03954045,-0.00225244,0.03543076,-0.00060511,0.00154054,-0.0011 5676,0.00011744,0.00010468,0.00014790,0.00015936,-0.00008397,0.0001881 7,-0.00051944,0.00024878,-0.00007284,0.00010240,0.00002803,-0.00013324 ,0.00034963,-0.00058186,0.00014471,0.00003884,-0.00012073,-0.00005284, -0.10936072,-0.00585135,0.03713684,-0.10004579,0.01659160,0.01866070,0 .64160809,-0.00049513,0.00070893,0.00008925,-0.00047825,-0.00018398,-0 .00084262,0.00171649,0.00071536,0.00175600,-0.00087751,0.00114593,-0.0 0004516,0.00111857,0.00087721,0.00176250,-0.00004625,-0.00039453,-0.00 007961,-0.00087318,-0.00127582,-0.00120271,0.00040465,-0.00044868,-0.0 0009843,0.05622257,-0.01712150,-0.03071715,-0.00308850,-0.00071950,0.0 0268159,-0.03194711,0.02167571,0.00357378,0.00552635,-0.00536891,-0.00 124055,-0.00029000,-0.00018153,-0.00002883,0.00018984,-0.00030174,-0.0 0017174,-0.00410484,-0.00032692,0.00033613,0.00014814,-0.00013882,-0.0 0006250,0.00286081,-0.00203340,0.00040985,-0.00013944,0.00007653,0.000 07387,-0.01307904,-0.11130782,0.03863109,0.02641530,-0.15806355,-0.023 47163,-0.03262089,0.39155478,-0.00243499,-0.00014006,0.00093997,0.0017 2103,0.00014582,0.00216281,0.00104522,0.00045635,0.00104339,-0.0021628 1,0.00073980,0.00062835,-0.00014966,0.00178740,-0.00115923,0.00078949, -0.00019736,-0.00052501,-0.00001360,-0.00152986,0.00128229,0.00064250, -0.00011407,-0.00054087,0.00223021,-0.01963526,-0.00934392,0.00595189, 0.00152639,-0.00255889,0.03660789,-0.00561993,-0.03080415,0.00235737,- 0.00125994,0.00033323,0.00008294,-0.00005642,-0.00047554,-0.00009487,- 0.00009674,-0.00039741,0.00010113,0.00150480,-0.00072442,-0.00001773,- 0.00012730,0.00002283,-0.00265919,-0.00039708,0.00011608,0.00012312,0. 00009861,-0.00012885,0.04160379,0.02176723,-0.12234670,0.02166050,-0.0 0762820,-0.08492142,0.01657923,0.07715131,0.58888834,-0.00002825,-0.00 001071,-0.00009734,0.00070295,-0.00017065,0.00050121,0.00063527,0.0002 8275,0.00036953,-0.00000308,-0.00003182,-0.00006365,0.00005644,0.00001 140,0.00012090,-0.00009965,-0.00004878,-0.00010037,0.00006817,0.000059 93,0.00013163,-0.00009031,0.00000354,-0.00011662,-0.00074404,-0.000226 88,-0.00158125,-0.00023070,0.00012278,-0.00014286,-0.00054389,-0.00199 929,-0.00203122,-0.00051152,-0.00013428,-0.00015456,-0.00000146,-0.000 05053,-0.00001702,-0.00000064,0.00003078,-0.00004846,-0.00045330,0.000 53092,-0.00018284,-0.00004825,-0.00000332,0.00003292,-0.00069872,-0.00 032963,0.00015035,-0.00004155,0.00002965,0.00001324,-0.01495608,-0.006 91860,0.01071045,-0.00341571,0.01281385,0.00178567,-0.28837759,0.01034 965,-0.06345677,0.31427850,0.00006291,0.00000516,-0.00017526,0.0001977 8,-0.00009689,-0.00022045,-0.00073811,0.00001334,-0.00007162,0.0002628 8,-0.00003111,0.00003315,-0.00010949,-0.00015700,-0.00005209,-0.000076 37,0.00003582,0.00003209,-0.00002559,0.00017432,0.00003432,-0.00005914 ,0.00004011,0.00004517,-0.00152611,-0.00287917,0.00483619,0.00107060,- 0.00003773,0.00041251,0.00147424,-0.00466117,-0.00235872,-0.00073142,- 0.00004721,-0.00032354,0.00004154,0.00002032,0.00004088,-0.00003393,0. 00001883,0.00001789,0.00068513,-0.00019117,-0.00007161,-0.00000565,0.0 0001285,0.00003391,-0.00016093,0.00048172,-0.00005330,0.00000589,-0.00 002067,-0.00001494,-0.02367433,0.00537941,0.00684119,0.03872172,-0.012 74693,-0.00203767,0.00805808,-0.05212207,-0.00034066,-0.01460160,0.059 99152,0.00050009,-0.00002974,-0.00020742,-0.00066472,0.00001510,-0.000 25638,-0.00034362,-0.00005049,-0.00029845,0.00039837,-0.00025770,-0.00 019668,-0.00021750,-0.00036151,0.00019796,-0.00023699,0.00004394,0.000 09071,-0.00012434,0.00042526,-0.00014515,-0.00023978,0.00006886,0.0000 7704,0.00166388,-0.00082053,-0.00213891,0.00005015,0.00002402,-0.00011 043,0.00098233,0.00244363,-0.00055835,0.00066266,-0.00007296,0.0001801 5,-0.00000790,0.00001323,0.00008126,0.00002116,0.00003477,0.00008194,0 .00021896,-0.00061545,0.00023015,-0.00001056,0.00002300,0.00001578,0.0 0067839,0.00036334,-0.00019729,-0.00001840,0.00000624,0.00004258,0.030 94791,0.00249443,0.00258365,0.00789724,-0.00128394,0.00916932,-0.07005 590,0.00055925,-0.07680250,0.05821628,-0.00283950,0.07367287,-0.000391 12,-0.00007353,-0.00018852,-0.00011566,0.00021886,0.00045751,-0.000143 52,0.00009625,0.00051285,-0.00050521,0.00010993,-0.00023846,-0.0003150 8,0.00046158,-0.00025213,-0.00003299,-0.00011299,-0.00006227,-0.000503 58,-0.00050355,0.00009679,0.00000812,0.00004079,-0.00014984,-0.0000722 2,0.00069445,-0.00037334,-0.00045522,0.00006212,0.00026203,0.00151662, -0.00177084,0.00082017,-0.00071403,0.00050809,0.00032794,0.00005128,0. 00004822,-0.00003097,0.00003314,-0.00006183,0.00000460,0.00017215,-0.0 0050244,-0.00021604,-0.00000085,-0.00002084,-0.00002948,0.00014095,0.0 0027855,-0.00042794,0.00001051,-0.00000315,-0.00002918,0.00339424,0.00 181561,0.02740325,0.00734532,0.00921215,0.01548981,-0.07518871,-0.0169 1226,-0.06050669,-0.00549659,-0.00883808,-0.03031773,0.07126247,0.0008 4651,0.00009928,-0.00023038,-0.00024888,-0.00017388,-0.00007534,-0.000 33421,-0.00018580,0.00001586,-0.00015853,0.00013909,-0.00013660,0.0000 3862,-0.00060079,0.00020276,-0.00021687,0.00008392,0.00019003,-0.00028 093,0.00000982,0.00008930,-0.00007993,-0.00000161,-0.00002991,-0.00849 921,-0.00352592,0.00027032,0.00143705,0.00028369,-0.00112344,0.0057283 4,-0.00273132,0.00246480,-0.00082965,0.00085435,0.00029675,0.00002480, 0.00003193,0.00005702,0.00000381,0.00004703,0.00003235,0.00061573,-0.0 0021047,-0.00017433,-0.00004730,0.00000609,-0.00000756,-0.00030632,0.0 0043069,0.00003516,0.00001601,-0.00000608,0.00004336,-0.00798144,0.006 61558,0.02490777,0.00902087,-0.02686832,-0.03197447,-0.01429223,-0.066 76570,-0.06803481,0.00029084,0.00681774,-0.00018324,0.01525294,0.08565 068,0.00057016,-0.00015342,-0.00041754,-0.00080951,0.00024829,-0.00012 478,-0.00080838,0.00004558,-0.00008420,0.00087805,-0.00047042,-0.00034 547,-0.00051075,-0.00037515,0.00023851,-0.00041143,0.00006327,0.000159 66,-0.00021924,0.00074651,-0.00018436,-0.00044714,0.00018514,0.0002040 4,-0.00006111,-0.00049642,0.00142436,-0.00000998,-0.00005989,-0.000164 30,-0.00436727,0.00389687,-0.00095930,0.00070608,-0.00078099,-0.000475 69,0.00004287,0.00003112,0.00014784,0.00005229,0.00004166,0.00015091,0 .00018054,-0.00083742,0.00013334,-0.00002518,0.00004398,0.00003130,0.0 0071220,0.00048799,-0.00047694,-0.00005439,-0.00000525,0.00003216,0.01 194186,0.00667700,-0.02534158,0.00219825,-0.00982140,0.00419126,-0.052 96636,-0.06906370,-0.26468838,-0.00403922,-0.00376794,-0.00551184,0.04 744766,0.07336459,0.29206100||0.00000530,0.00000030,-0.00000136,0.0000 0479,-0.00000027,-0.00000288,0.00000425,-0.00002028,0.00000267,-0.0000 0486,0.00000668,0.00000300,-0.00000293,-0.00000229,0.00000554,0.000000 99,0.00000077,-0.00000031,0.00000759,-0.00000321,-0.00000006,-0.000000 84,0.00000039,-0.00000066,0.00000765,-0.00000171,-0.00000009,-0.000005 13,0.00000135,0.00000222,0.00000737,0.00000704,-0.00001099,-0.00000460 ,-0.00000073,-0.00000197,-0.00000029,-0.00000033,0.00000050,0.00000199 ,0.00000195,-0.00000291,-0.00000350,-0.00002565,0.00001124,0.00000033, -0.00000056,0.00000003,0.00000049,0.00003131,-0.00000457,-0.00000216,0 .00000030,-0.00000158,-0.00002226,-0.00000094,0.00000862,-0.00000409,0 .00001415,0.00000565,0.00000963,-0.00000618,-0.00000889,-0.00000004,-0 .00000073,-0.00000019,0.00000031,-0.00000136,-0.00000298|||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 9 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 19:08:38 2018.